REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2wvx_1_C DATA FIRST_RESID 20 DATA SEQUENCE KDWTQYVNPL XGSQSTFELS TGNTYPAIAR PWGXNFWTPQ TGKXGDGWQY DATA SEQUENCE TYTANKIRGF KQTHQPSPWI NDYGQFSIXP IVGQPVFDEE KRASWFAHKG DATA SEQUENCE EVATPYYYKV YLAEHDIVTE XTPTERAVLF RFTFPENDHS YVVVDAFDKG DATA SEQUENCE SYIKIIPEEN KIIGYTTRNS GGVPENFKNY FIIEFDKPFT YKATVENGNL DATA SEQUENCE QENVAEQTTD HAGAIIGFKT RKGEQVNARI ASSFISFEQA AANXNELGKD DATA SEQUENCE NIEQLAQKGK DAWNQVLGKI EVEGGNLDQY RTFYSCLYRS LLFPRKFYEL DATA SEQUENCE DANGQPIHYS PYNGQVLPGY XFTDTGFWDT FRCLFPLLNL XYPSVNKEXQ DATA SEQUENCE EGLINTYLES GFFPEWASPG HRGCXVGNNS ASILVDAYXK GVKVDDIKTL DATA SEQUENCE YEGLIHGTEN VHPEVSSTGR LGYEYYNKLG YVPYDVKINE NAARTLEYAY DATA SEQUENCE DDWCIYRLAK ELKRPKKEIS LFAKRAXNYK NLFDKESKLX RGRNEDGTFQ DATA SEQUENCE SPFSPLKWGD AFTEGNSWHY TWSVFHDPQG LIDLXGGKEX FVTXXDSVFA DATA SEQUENCE VPPIFDDSYY GQVIHEIREX TVXNXGNYAH GNQPIQHXIY LYDYAGQPWK DATA SEQUENCE AQYWLRQVXD RXYTPGPDGY CGDEDNGQTS AWYVFSALGF YPVCPGTDEY DATA SEQUENCE VXGTPLFKKA TLHFENGNSL VIDAPNNSTE NFYIDSXSFN GADHTKNYLR DATA SEQUENCE HEDLFKGGTI KVDXSNRPNL NRGTKEEDXP YSFSKE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 20 K HA 0.000 nan 4.320 nan 0.000 0.191 20 K C 0.000 176.344 176.600 -0.427 0.000 0.988 20 K CA 0.000 56.090 56.287 -0.329 0.000 0.838 20 K CB 0.000 32.313 32.500 -0.312 0.000 1.064 21 D N 0.405 120.459 120.400 -0.577 0.000 2.375 21 D HA 0.735 5.375 4.640 0.000 0.000 0.247 21 D C 0.090 175.963 176.300 -0.712 0.000 1.061 21 D CA -0.291 53.419 54.000 -0.483 0.000 0.834 21 D CB 1.074 41.681 40.800 -0.323 0.000 1.247 21 D HN 0.564 nan 8.370 nan 0.000 0.489 22 W N 1.228 122.396 121.300 -0.221 0.000 2.940 22 W HA 0.084 4.744 4.660 0.000 0.000 0.297 22 W C 2.382 178.753 176.519 -0.247 0.000 1.149 22 W CA 0.277 57.428 57.345 -0.324 0.000 1.564 22 W CB 0.076 29.254 29.460 -0.470 0.000 1.010 22 W HN 0.527 nan 8.180 nan 0.000 0.578 23 T N -0.498 114.073 114.554 0.029 0.000 2.849 23 T HA -0.332 4.018 4.350 0.000 0.000 0.270 23 T C 1.655 176.317 174.700 -0.064 0.000 1.066 23 T CA 1.727 63.849 62.100 0.037 0.000 1.130 23 T CB -0.569 68.403 68.868 0.174 0.000 0.864 23 T HN 0.462 nan 8.240 nan 0.000 0.481 24 Q N 0.034 119.701 119.800 -0.222 0.000 2.234 24 Q HA -0.190 4.150 4.340 0.000 0.000 0.206 24 Q C 1.471 177.321 176.000 -0.251 0.000 0.980 24 Q CA 1.544 57.162 55.803 -0.309 0.000 0.869 24 Q CB -0.796 27.630 28.738 -0.520 0.000 0.912 24 Q HN 0.649 nan 8.270 nan 0.000 0.436 25 Y N 0.568 120.901 120.300 0.054 0.000 2.511 25 Y HA 0.230 4.780 4.550 0.000 0.000 0.279 25 Y C 0.604 176.582 175.900 0.130 0.000 1.157 25 Y CA -0.577 57.615 58.100 0.154 0.000 1.300 25 Y CB 0.552 39.204 38.460 0.320 0.000 1.052 25 Y HN -0.110 nan 8.280 nan 0.000 0.529 26 V N 2.152 122.142 119.914 0.126 0.000 2.455 26 V HA 0.086 4.206 4.120 0.000 0.000 0.273 26 V C -0.075 175.934 176.094 -0.142 0.000 1.045 26 V CA -0.637 61.636 62.300 -0.045 0.000 0.976 26 V CB 0.787 32.417 31.823 -0.321 0.000 0.993 26 V HN 0.206 nan 8.190 nan 0.000 0.475 27 N N 7.021 125.668 118.700 -0.089 0.000 2.546 27 N HA 0.393 5.133 4.740 0.000 0.000 0.238 27 N C -1.869 173.577 175.510 -0.108 0.000 0.984 27 N CA -2.150 50.852 53.050 -0.080 0.000 0.935 27 N CB 1.904 40.391 38.487 0.000 0.000 1.122 27 N HN 0.232 nan 8.380 nan 0.000 0.510 28 P HA 0.019 nan 4.420 nan 0.000 0.230 28 P C 0.110 177.423 177.300 0.022 0.000 1.158 28 P CA 0.756 63.777 63.100 -0.133 0.000 0.769 28 P CB 0.364 31.928 31.700 -0.226 0.000 0.807 32 S N -0.412 115.444 115.700 0.260 0.000 2.489 32 S HA 0.136 4.606 4.470 0.000 0.000 0.228 32 S C 1.000 175.807 174.600 0.345 0.000 0.995 32 S CA 0.538 58.964 58.200 0.378 0.000 0.934 32 S CB 0.167 63.716 63.200 0.581 0.000 0.771 32 S HN 0.384 nan 8.310 nan 0.000 0.522 33 Q N 1.345 121.271 119.800 0.211 0.000 2.456 33 Q HA 0.580 4.920 4.340 0.000 0.000 0.234 33 Q C -1.095 174.985 176.000 0.133 0.000 1.061 33 Q CA -0.303 55.596 55.803 0.160 0.000 0.896 33 Q CB 0.394 29.127 28.738 -0.009 0.000 1.233 33 Q HN 0.330 nan 8.270 nan 0.000 0.506 34 S N 2.030 117.823 115.700 0.154 0.000 2.543 34 S HA 0.619 5.089 4.470 0.000 0.000 0.274 34 S C -1.154 173.497 174.600 0.084 0.000 1.149 34 S CA -0.371 57.917 58.200 0.147 0.000 0.866 34 S CB 1.779 65.117 63.200 0.229 0.000 1.111 34 S HN 0.684 nan 8.310 nan 0.000 0.457 35 T N 0.630 115.201 114.554 0.029 0.000 2.901 35 T HA 0.563 4.913 4.350 0.000 0.000 0.293 35 T C 0.759 175.409 174.700 -0.082 0.000 1.084 35 T CA -0.675 61.364 62.100 -0.101 0.000 1.008 35 T CB 0.923 69.754 68.868 -0.061 0.000 1.170 35 T HN 0.523 nan 8.240 nan 0.000 0.509 36 F N 1.604 121.334 119.950 -0.366 0.000 2.091 36 F HA -0.053 4.474 4.527 0.000 0.000 0.299 36 F C 2.030 177.826 175.800 -0.008 0.000 1.103 36 F CA 1.927 59.802 58.000 -0.210 0.000 1.228 36 F CB -0.244 38.585 39.000 -0.286 0.000 0.984 36 F HN 0.721 nan 8.300 nan 0.000 0.477 37 E N -0.212 120.004 120.200 0.027 0.000 2.299 37 E HA 0.111 4.461 4.350 0.000 0.000 0.193 37 E C -0.345 176.248 176.600 -0.011 0.000 0.998 37 E CA 0.531 56.923 56.400 -0.012 0.000 0.851 37 E CB 0.223 29.963 29.700 0.068 0.000 0.795 37 E HN 0.297 nan 8.360 nan 0.000 0.492 38 L N -0.014 121.209 121.223 0.001 0.000 2.611 38 L HA 0.315 4.655 4.340 0.000 0.000 0.263 38 L C -0.987 175.913 176.870 0.051 0.000 0.969 38 L CA -0.350 54.511 54.840 0.036 0.000 0.894 38 L CB 1.872 43.944 42.059 0.023 0.000 1.229 38 L HN -0.190 nan 8.230 nan 0.000 0.416 39 S N 1.559 117.314 115.700 0.091 0.000 2.548 39 S HA 0.456 4.926 4.470 0.000 0.000 0.277 39 S C 0.820 175.493 174.600 0.122 0.000 1.315 39 S CA 0.316 58.584 58.200 0.114 0.000 1.050 39 S CB 0.592 63.886 63.200 0.157 0.000 0.918 39 S HN 0.734 nan 8.310 nan 0.000 0.497 40 T N 1.313 115.945 114.554 0.131 0.000 3.266 40 T HA 0.562 4.912 4.350 0.000 0.000 0.278 40 T C 1.006 175.837 174.700 0.217 0.000 1.010 40 T CA 0.068 62.252 62.100 0.139 0.000 0.909 40 T CB 0.245 69.169 68.868 0.094 0.000 1.122 40 T HN 1.067 nan 8.240 nan 0.000 0.536 41 G N 1.662 110.568 108.800 0.178 0.000 3.211 41 G HA2 -0.164 3.796 3.960 0.000 0.000 0.202 41 G HA3 -0.164 3.796 3.960 0.000 0.000 0.202 41 G C 0.165 175.099 174.900 0.056 0.000 1.035 41 G CA -0.286 44.868 45.100 0.091 0.000 0.846 41 G HN 0.332 nan 8.290 nan 0.000 0.464 42 N N 1.694 120.480 118.700 0.144 0.000 2.707 42 N HA -0.157 4.583 4.740 0.000 0.000 0.253 42 N C 0.548 176.081 175.510 0.038 0.000 0.998 42 N CA 1.934 55.055 53.050 0.118 0.000 0.751 42 N CB -1.478 37.029 38.487 0.034 0.000 0.920 42 N HN 1.315 nan 8.380 nan 0.000 0.539 43 T N -2.509 112.103 114.554 0.096 0.000 2.923 43 T HA 0.727 5.077 4.350 0.000 0.000 0.281 43 T C 0.031 174.828 174.700 0.162 0.000 0.995 43 T CA -0.737 61.387 62.100 0.039 0.000 0.985 43 T CB 1.853 70.734 68.868 0.021 0.000 1.114 43 T HN 0.250 nan 8.240 nan 0.000 0.548 44 Y N -2.272 118.094 120.300 0.109 0.000 2.602 44 Y HA 0.745 5.295 4.550 0.000 0.000 0.342 44 Y C -3.078 172.821 175.900 -0.002 0.000 1.029 44 Y CA -3.647 54.503 58.100 0.084 0.000 1.080 44 Y CB 0.329 38.835 38.460 0.077 0.000 1.284 44 Y HN 0.371 nan 8.280 nan 0.000 0.485 45 P HA 0.246 nan 4.420 nan 0.000 0.271 45 P C -0.719 176.582 177.300 0.002 0.000 1.380 45 P CA 0.076 63.113 63.100 -0.105 0.000 0.992 45 P CB 0.208 31.718 31.700 -0.318 0.000 1.230 46 A N 5.995 128.781 122.820 -0.056 0.000 2.437 46 A HA 0.317 4.637 4.320 0.000 0.000 0.303 46 A C 0.297 177.830 177.584 -0.086 0.000 1.324 46 A CA -0.373 51.596 52.037 -0.113 0.000 0.983 46 A CB -0.532 18.142 19.000 -0.545 0.000 1.142 46 A HN 0.359 nan 8.150 nan 0.000 0.541 47 I N 2.298 122.861 120.570 -0.011 0.000 2.301 47 I HA 0.563 4.733 4.170 0.000 0.000 0.292 47 I C 0.567 176.746 176.117 0.104 0.000 1.046 47 I CA 0.167 61.481 61.300 0.023 0.000 1.282 47 I CB -0.297 37.712 38.000 0.014 0.000 1.409 47 I HN 0.701 nan 8.210 nan 0.000 0.484 48 A N 7.188 130.100 122.820 0.154 0.000 2.566 48 A HA 0.721 5.042 4.320 0.000 0.000 0.290 48 A C -0.496 177.343 177.584 0.424 0.000 1.071 48 A CA -0.880 51.288 52.037 0.219 0.000 0.658 48 A CB 1.659 20.565 19.000 -0.157 0.000 1.285 48 A HN 0.457 nan 8.150 nan 0.000 0.427 49 R N -0.072 120.595 120.500 0.278 0.000 2.577 49 R HA 0.478 4.818 4.340 0.000 0.000 0.269 49 R C -2.646 173.560 176.300 -0.158 0.000 1.084 49 R CA -2.054 54.077 56.100 0.052 0.000 1.163 49 R CB -0.396 29.919 30.300 0.025 0.000 1.100 49 R HN 0.414 nan 8.270 nan 0.000 0.547 50 P HA -0.099 nan 4.420 nan 0.000 0.262 50 P C -0.287 176.881 177.300 -0.221 0.000 1.182 50 P CA 0.396 62.920 63.100 -0.961 0.000 0.761 50 P CB 0.208 31.125 31.700 -1.306 0.000 0.795 51 W N 0.277 121.600 121.300 0.038 0.000 4.973 51 W HA -0.167 4.493 4.660 0.000 0.000 0.350 51 W C 0.817 177.450 176.519 0.190 0.000 1.280 51 W CA 0.852 58.294 57.345 0.161 0.000 0.854 51 W CB -2.412 27.169 29.460 0.202 0.000 2.367 51 W HN 0.470 nan 8.180 nan 0.000 1.511 55 F N 0.554 120.341 119.950 -0.273 0.000 2.399 55 F HA 0.583 5.110 4.527 -0.000 0.000 0.328 55 F C 0.140 175.736 175.800 -0.341 0.000 1.084 55 F CA -0.803 57.127 58.000 -0.118 0.000 1.053 55 F CB 0.734 39.713 39.000 -0.035 0.000 1.209 55 F HN 0.323 nan 8.300 nan 0.000 0.502 56 W N 0.277 121.648 121.300 0.119 0.000 2.736 56 W HA 0.564 5.224 4.660 -0.000 0.000 0.335 56 W C -0.312 176.186 176.519 -0.035 0.000 1.059 56 W CA -0.555 56.786 57.345 -0.007 0.000 1.226 56 W CB 2.142 31.577 29.460 -0.043 0.000 1.416 56 W HN 0.389 nan 8.180 nan 0.000 0.505 57 T N 4.078 118.695 114.554 0.104 0.000 2.923 57 T HA 0.473 4.823 4.350 0.000 0.000 0.311 57 T C -2.822 171.828 174.700 -0.084 0.000 1.183 57 T CA -2.182 59.891 62.100 -0.045 0.000 1.020 57 T CB 1.432 70.274 68.868 -0.044 0.000 1.165 57 T HN 0.102 nan 8.240 nan 0.000 0.482 58 P HA 0.117 nan 4.420 nan 0.000 0.268 58 P C -1.099 176.139 177.300 -0.104 0.000 1.205 58 P CA -0.080 62.847 63.100 -0.289 0.000 0.771 58 P CB 0.498 32.015 31.700 -0.305 0.000 0.858 59 Q N 1.663 121.335 119.800 -0.213 0.000 2.357 59 Q HA 0.256 4.596 4.340 0.000 0.000 0.266 59 Q C 0.719 176.628 176.000 -0.151 0.000 1.021 59 Q CA -0.358 55.378 55.803 -0.112 0.000 0.784 59 Q CB 1.026 29.697 28.738 -0.112 0.000 1.243 59 Q HN 0.521 nan 8.270 nan 0.000 0.465 60 T N -0.218 114.277 114.554 -0.098 0.000 3.039 60 T HA 0.223 4.573 4.350 0.000 0.000 0.250 60 T C 0.920 175.553 174.700 -0.112 0.000 1.052 60 T CA 0.416 62.424 62.100 -0.152 0.000 1.125 60 T CB 0.177 68.917 68.868 -0.213 0.000 0.908 60 T HN 0.506 nan 8.240 nan 0.000 0.473 61 G N 1.292 110.055 108.800 -0.061 0.000 2.606 61 G HA2 0.455 4.415 3.960 0.000 0.000 0.252 61 G HA3 0.455 4.415 3.960 0.000 0.000 0.252 61 G C -0.306 174.553 174.900 -0.068 0.000 1.206 61 G CA -0.766 44.310 45.100 -0.040 0.000 0.861 61 G HN 0.414 nan 8.290 nan 0.000 0.561 65 D N 1.540 121.938 120.400 -0.003 0.000 2.383 65 D HA 0.366 5.006 4.640 0.000 0.000 0.252 65 D C 1.721 178.017 176.300 -0.007 0.000 1.166 65 D CA 0.626 54.647 54.000 0.035 0.000 0.879 65 D CB 1.494 42.332 40.800 0.064 0.000 1.164 65 D HN 0.072 nan 8.370 nan 0.000 0.462 66 G N 3.816 112.577 108.800 -0.066 0.000 2.448 66 G HA2 -0.219 3.741 3.960 0.000 0.000 0.219 66 G HA3 -0.219 3.741 3.960 0.000 0.000 0.219 66 G C 0.704 175.352 174.900 -0.420 0.000 1.127 66 G CA -0.089 44.820 45.100 -0.319 0.000 0.766 66 G HN 0.590 nan 8.290 nan 0.000 0.552 67 W N 2.352 123.590 121.300 -0.103 0.000 1.664 67 W HA 0.222 4.882 4.660 0.000 0.000 0.428 67 W C 1.443 177.943 176.519 -0.031 0.000 0.726 67 W CA -0.379 56.933 57.345 -0.057 0.000 1.774 67 W CB -0.208 29.213 29.460 -0.065 0.000 1.801 67 W HN 0.553 nan 8.180 nan 0.000 0.243 68 Q N 0.868 120.698 119.800 0.051 0.000 2.311 68 Q HA -0.140 4.200 4.340 0.000 0.000 0.203 68 Q C -0.059 176.009 176.000 0.113 0.000 0.954 68 Q CA 1.093 56.907 55.803 0.019 0.000 0.885 68 Q CB 0.148 28.814 28.738 -0.120 0.000 0.963 68 Q HN 0.351 nan 8.270 nan 0.000 0.471 69 Y N 1.416 121.759 120.300 0.072 0.000 2.354 69 Y HA 0.373 4.923 4.550 0.000 0.000 0.330 69 Y C -1.354 174.677 175.900 0.217 0.000 1.011 69 Y CA -0.645 57.528 58.100 0.121 0.000 1.099 69 Y CB 2.089 40.632 38.460 0.138 0.000 1.179 69 Y HN 0.088 nan 8.280 nan 0.000 0.442 70 T N 2.072 116.543 114.554 -0.139 0.000 2.861 70 T HA 0.182 4.532 4.350 0.000 0.000 0.287 70 T C 0.135 174.791 174.700 -0.074 0.000 1.003 70 T CA -0.564 61.567 62.100 0.051 0.000 0.977 70 T CB 1.162 70.075 68.868 0.073 0.000 0.996 70 T HN 0.751 nan 8.240 nan 0.000 0.448 71 Y N 3.120 123.458 120.300 0.063 0.000 2.274 71 Y HA -0.101 4.449 4.550 0.000 0.000 0.290 71 Y C 2.564 178.562 175.900 0.163 0.000 1.145 71 Y CA 2.246 60.431 58.100 0.141 0.000 1.203 71 Y CB -0.176 38.339 38.460 0.091 0.000 0.984 71 Y HN 0.868 nan 8.280 nan 0.000 0.533 72 T N -1.511 113.139 114.554 0.159 0.000 3.148 72 T HA 0.366 4.716 4.350 0.000 0.000 0.253 72 T C 0.761 175.415 174.700 -0.077 0.000 1.134 72 T CA 0.138 62.273 62.100 0.059 0.000 1.051 72 T CB -0.632 68.275 68.868 0.065 0.000 0.959 72 T HN 0.350 nan 8.240 nan 0.000 0.525 73 A N 1.824 124.569 122.820 -0.125 0.000 2.445 73 A HA 0.415 4.735 4.320 0.000 0.000 0.242 73 A C 1.159 178.570 177.584 -0.288 0.000 1.075 73 A CA -0.604 51.320 52.037 -0.188 0.000 0.777 73 A CB 0.226 19.121 19.000 -0.175 0.000 1.013 73 A HN 0.333 nan 8.150 nan 0.000 0.493 74 N N 0.359 118.812 118.700 -0.413 0.000 2.405 74 N HA 0.052 4.792 4.740 0.000 0.000 0.175 74 N C -0.242 174.950 175.510 -0.531 0.000 1.051 74 N CA 0.891 53.499 53.050 -0.736 0.000 0.899 74 N CB 0.236 37.843 38.487 -1.467 0.000 1.000 74 N HN 0.625 nan 8.380 nan 0.000 0.451 75 K N 0.471 120.712 120.400 -0.264 0.000 2.422 75 K HA 0.489 4.809 4.320 0.000 0.000 0.251 75 K C -0.796 175.749 176.600 -0.092 0.000 0.933 75 K CA -0.546 55.660 56.287 -0.134 0.000 0.798 75 K CB 2.699 35.020 32.500 -0.298 0.000 1.238 75 K HN -0.160 nan 8.250 nan 0.000 0.428 76 I N 2.725 123.197 120.570 -0.162 0.000 2.392 76 I HA 0.281 4.451 4.170 0.000 0.000 0.295 76 I C 1.248 177.224 176.117 -0.235 0.000 0.985 76 I CA -0.348 60.759 61.300 -0.321 0.000 1.221 76 I CB 1.266 38.943 38.000 -0.537 0.000 1.366 76 I HN 0.677 nan 8.210 nan 0.000 0.467 77 R N 3.976 124.331 120.500 -0.243 0.000 2.476 77 R HA 0.514 4.854 4.340 0.000 0.000 0.276 77 R C 0.139 176.328 176.300 -0.184 0.000 0.941 77 R CA -0.240 55.754 56.100 -0.177 0.000 1.088 77 R CB 0.866 31.075 30.300 -0.153 0.000 1.216 77 R HN 0.708 nan 8.270 nan 0.000 0.533 78 G N 0.572 109.194 108.800 -0.296 0.000 2.519 78 G HA2 0.426 4.386 3.960 0.000 0.000 0.292 78 G HA3 0.426 4.386 3.960 0.000 0.000 0.292 78 G C -1.886 172.732 174.900 -0.471 0.000 1.507 78 G CA -0.867 44.101 45.100 -0.220 0.000 0.806 78 G HN 0.044 nan 8.290 nan 0.000 0.523 79 F N 1.008 121.021 119.950 0.105 0.000 2.402 79 F HA 0.633 5.160 4.527 -0.000 0.000 0.355 79 F C 0.535 176.490 175.800 0.259 0.000 1.123 79 F CA -0.661 57.474 58.000 0.226 0.000 1.021 79 F CB 2.427 41.693 39.000 0.444 0.000 1.160 79 F HN 0.291 nan 8.300 nan 0.000 0.451 80 K N 3.321 123.846 120.400 0.208 0.000 2.270 80 K HA 0.307 4.627 4.320 0.000 0.000 0.255 80 K C -0.910 175.246 176.600 -0.739 0.000 0.936 80 K CA -0.731 55.414 56.287 -0.236 0.000 0.809 80 K CB 1.724 34.089 32.500 -0.225 0.000 1.131 80 K HN 0.732 nan 8.250 nan 0.000 0.427 81 Q N 2.626 121.488 119.800 -1.563 0.000 2.279 81 Q HA 0.160 4.500 4.340 0.000 0.000 0.256 81 Q C -1.216 174.153 176.000 -1.052 0.000 0.937 81 Q CA 0.084 54.741 55.803 -1.911 0.000 0.933 81 Q CB 1.407 28.869 28.738 -2.128 0.000 1.189 81 Q HN 0.637 nan 8.270 nan 0.000 0.417 82 T N 2.242 116.265 114.554 -0.885 0.000 2.903 82 T HA 0.397 4.747 4.350 0.000 0.000 0.299 82 T C -0.868 173.359 174.700 -0.789 0.000 1.093 82 T CA -0.470 61.245 62.100 -0.642 0.000 1.002 82 T CB 1.033 69.601 68.868 -0.500 0.000 1.127 82 T HN 0.801 nan 8.240 nan 0.000 0.488 83 H N 0.608 119.470 119.070 -0.348 0.000 2.923 83 H HA 0.361 4.917 4.556 0.000 0.000 0.268 83 H C 0.561 175.875 175.328 -0.024 0.000 1.148 83 H CA -0.362 55.479 56.048 -0.345 0.000 1.146 83 H CB 0.587 29.892 29.762 -0.762 0.000 1.607 83 H HN 0.457 nan 8.280 nan 0.000 0.566 84 Q N 3.513 123.380 119.800 0.112 0.000 2.289 84 Q HA 0.038 4.378 4.340 0.000 0.000 0.273 84 Q C -1.662 174.602 176.000 0.439 0.000 1.029 84 Q CA -1.533 54.395 55.803 0.209 0.000 0.896 84 Q CB 1.103 29.864 28.738 0.039 0.000 1.182 84 Q HN 0.183 nan 8.270 nan 0.000 0.385 85 P HA 0.034 nan 4.420 nan 0.000 0.239 85 P C -0.623 176.678 177.300 0.000 0.000 1.188 85 P CA 0.453 63.568 63.100 0.025 0.000 0.794 85 P CB 0.548 32.321 31.700 0.122 0.000 0.937 86 S N -2.116 113.605 115.700 0.034 0.000 2.595 86 S HA 0.384 4.854 4.470 0.000 0.000 0.270 86 S C -2.739 171.695 174.600 -0.277 0.000 1.145 86 S CA -1.049 57.111 58.200 -0.068 0.000 0.825 86 S CB 1.404 64.653 63.200 0.081 0.000 1.107 86 S HN -0.267 nan 8.310 nan 0.000 0.461 87 P HA 0.048 nan 4.420 nan 0.000 0.223 87 P C 0.668 177.496 177.300 -0.785 0.000 1.151 87 P CA 0.913 63.401 63.100 -1.019 0.000 0.787 87 P CB -0.225 30.209 31.700 -2.110 0.000 0.788 88 W N -0.157 120.995 121.300 -0.247 0.000 2.441 88 W HA 0.024 4.684 4.660 0.000 0.000 0.302 88 W C 2.376 178.792 176.519 -0.172 0.000 1.191 88 W CA -0.086 57.170 57.345 -0.148 0.000 1.327 88 W CB -1.040 28.363 29.460 -0.095 0.000 1.128 88 W HN -0.226 nan 8.180 nan 0.000 0.522 89 I N 0.105 120.655 120.570 -0.033 0.000 2.315 89 I HA -0.181 3.989 4.170 0.000 0.000 0.248 89 I C 1.269 177.338 176.117 -0.080 0.000 1.117 89 I CA 1.323 62.531 61.300 -0.153 0.000 1.404 89 I CB -1.356 36.449 38.000 -0.326 0.000 1.071 89 I HN 0.211 nan 8.210 nan 0.000 0.419 90 N N 0.818 119.469 118.700 -0.082 0.000 6.681 90 N HA -0.203 4.537 4.740 0.000 0.000 0.407 90 N C -0.401 175.124 175.510 0.025 0.000 0.934 90 N CA 0.971 53.986 53.050 -0.058 0.000 1.206 90 N CB -0.459 38.002 38.487 -0.043 0.000 0.835 90 N HN 0.163 nan 8.380 nan 0.000 0.310 91 D N -0.771 119.655 120.400 0.043 0.000 2.374 91 D HA 0.730 5.370 4.640 0.000 0.000 0.239 91 D C -0.825 175.583 176.300 0.179 0.000 0.991 91 D CA 0.051 54.090 54.000 0.064 0.000 0.960 91 D CB 0.933 41.722 40.800 -0.018 0.000 1.284 91 D HN 0.437 nan 8.370 nan 0.000 0.512 92 Y N -2.524 117.846 120.300 0.117 0.000 2.624 92 Y HA 0.491 5.041 4.550 0.000 0.000 0.334 92 Y C 0.213 176.344 175.900 0.385 0.000 1.155 92 Y CA -1.022 57.171 58.100 0.155 0.000 1.046 92 Y CB 1.006 39.426 38.460 -0.066 0.000 1.316 92 Y HN 0.519 nan 8.280 nan 0.000 0.457 93 G N 2.174 111.359 108.800 0.642 0.000 2.333 93 G HA2 -0.113 3.847 3.960 0.000 0.000 0.296 93 G HA3 -0.113 3.847 3.960 0.000 0.000 0.296 93 G C -0.854 174.209 174.900 0.271 0.000 1.059 93 G CA 0.302 45.750 45.100 0.580 0.000 1.050 93 G HN 1.017 nan 8.290 nan 0.000 0.508 94 Q N -0.913 118.927 119.800 0.066 0.000 2.337 94 Q HA 0.846 5.186 4.340 0.000 0.000 0.270 94 Q C -0.357 175.267 176.000 -0.626 0.000 1.043 94 Q CA -1.268 54.324 55.803 -0.352 0.000 0.794 94 Q CB 2.151 30.658 28.738 -0.384 0.000 1.281 94 Q HN 1.081 nan 8.270 nan 0.000 0.446 95 F N -0.953 118.454 119.950 -0.904 0.000 2.711 95 F HA 0.838 5.365 4.527 -0.000 0.000 0.313 95 F C -1.362 174.122 175.800 -0.527 0.000 1.141 95 F CA -0.727 56.770 58.000 -0.838 0.000 0.941 95 F CB 1.402 40.024 39.000 -0.631 0.000 1.349 95 F HN 0.727 nan 8.300 nan 0.000 0.464 96 S N 1.625 117.265 115.700 -0.100 0.000 2.651 96 S HA 0.855 5.325 4.470 0.000 0.000 0.279 96 S C -1.469 173.227 174.600 0.159 0.000 1.148 96 S CA -0.674 57.519 58.200 -0.011 0.000 0.837 96 S CB 2.034 65.313 63.200 0.132 0.000 1.138 96 S HN 1.226 nan 8.310 nan 0.000 0.478 100 I N -1.013 119.430 120.570 -0.211 0.000 3.195 100 I HA 0.917 5.087 4.170 0.000 0.000 0.313 100 I C -0.877 175.185 176.117 -0.090 0.000 1.237 100 I CA -1.253 59.691 61.300 -0.592 0.000 0.963 100 I CB 2.127 39.806 38.000 -0.536 0.000 1.278 100 I HN 0.297 nan 8.210 nan 0.000 0.460 101 V N -0.395 119.498 119.914 -0.035 0.000 3.130 101 V HA 1.057 5.177 4.120 0.000 0.000 0.310 101 V C 0.251 176.476 176.094 0.218 0.000 1.158 101 V CA 0.323 62.730 62.300 0.179 0.000 1.029 101 V CB 0.666 32.618 31.823 0.215 0.000 1.057 101 V HN 1.933 nan 8.190 nan 0.000 0.436 102 G N 1.156 110.090 108.800 0.222 0.000 2.826 102 G HA2 -0.096 3.864 3.960 0.000 0.000 0.233 102 G HA3 -0.096 3.864 3.960 0.000 0.000 0.233 102 G C -0.461 174.512 174.900 0.122 0.000 1.296 102 G CA 0.105 45.302 45.100 0.161 0.000 1.001 102 G HN 1.080 nan 8.290 nan 0.000 0.576 103 Q N 2.409 122.216 119.800 0.013 0.000 2.259 103 Q HA 0.441 4.781 4.340 0.000 0.000 0.249 103 Q C -2.222 173.587 176.000 -0.318 0.000 0.914 103 Q CA -1.532 54.194 55.803 -0.129 0.000 0.904 103 Q CB 1.371 30.043 28.738 -0.111 0.000 1.213 103 Q HN 0.482 nan 8.270 nan 0.000 0.428 104 P HA 0.043 nan 4.420 nan 0.000 0.273 104 P C -0.585 176.469 177.300 -0.411 0.000 1.319 104 P CA -0.021 62.490 63.100 -0.982 0.000 0.885 104 P CB 0.118 31.035 31.700 -1.304 0.000 1.015 105 V N 1.246 121.007 119.914 -0.256 0.000 2.555 105 V HA 0.422 4.542 4.120 0.000 0.000 0.302 105 V C 0.547 176.622 176.094 -0.031 0.000 1.038 105 V CA -0.715 61.521 62.300 -0.105 0.000 0.887 105 V CB 1.656 33.439 31.823 -0.067 0.000 0.991 105 V HN 0.273 nan 8.190 nan 0.000 0.434 106 F N 2.117 121.987 119.950 -0.134 0.000 2.446 106 F HA 0.309 4.836 4.527 -0.000 0.000 0.292 106 F C 1.252 176.996 175.800 -0.094 0.000 1.096 106 F CA 0.233 58.163 58.000 -0.117 0.000 1.438 106 F CB 0.126 39.045 39.000 -0.136 0.000 1.107 106 F HN 0.817 nan 8.300 nan 0.000 0.546 107 D N 1.215 121.579 120.400 -0.059 0.000 2.533 107 D HA -0.121 4.519 4.640 0.000 0.000 0.236 107 D C 1.386 177.564 176.300 -0.203 0.000 1.137 107 D CA 0.674 54.602 54.000 -0.119 0.000 0.867 107 D CB 0.619 41.395 40.800 -0.041 0.000 1.170 107 D HN 0.604 nan 8.370 nan 0.000 0.474 108 E N 2.350 122.411 120.200 -0.231 0.000 2.268 108 E HA -0.216 4.134 4.350 0.000 0.000 0.195 108 E C 0.913 177.428 176.600 -0.140 0.000 0.995 108 E CA 0.994 57.264 56.400 -0.216 0.000 0.836 108 E CB 0.007 29.577 29.700 -0.216 0.000 0.763 108 E HN 0.659 nan 8.360 nan 0.000 0.491 109 E N 1.145 121.281 120.200 -0.106 0.000 2.075 109 E HA -0.030 4.320 4.350 0.000 0.000 0.190 109 E C 1.948 178.513 176.600 -0.058 0.000 0.969 109 E CA 0.569 56.920 56.400 -0.081 0.000 0.815 109 E CB 0.075 29.735 29.700 -0.067 0.000 0.776 109 E HN 0.192 nan 8.360 nan 0.000 0.457 110 K N 1.029 121.399 120.400 -0.049 0.000 2.209 110 K HA -0.122 4.198 4.320 0.000 0.000 0.204 110 K C 2.185 178.788 176.600 0.006 0.000 1.048 110 K CA 1.132 57.406 56.287 -0.022 0.000 0.940 110 K CB -0.069 32.417 32.500 -0.022 0.000 0.729 110 K HN 0.086 nan 8.250 nan 0.000 0.451 111 R N 0.412 120.907 120.500 -0.009 0.000 2.300 111 R HA 0.238 4.578 4.340 0.000 0.000 0.199 111 R C 0.456 176.840 176.300 0.140 0.000 0.920 111 R CA 0.080 56.216 56.100 0.060 0.000 1.046 111 R CB 0.122 30.396 30.300 -0.044 0.000 0.984 111 R HN -0.087 nan 8.270 nan 0.000 0.493 112 A N 1.457 124.292 122.820 0.025 0.000 2.425 112 A HA 0.307 4.627 4.320 0.000 0.000 0.242 112 A C -0.229 177.341 177.584 -0.023 0.000 1.077 112 A CA 0.011 52.039 52.037 -0.016 0.000 0.781 112 A CB 0.759 19.710 19.000 -0.083 0.000 1.020 112 A HN 0.358 nan 8.150 nan 0.000 0.494 113 S N 0.564 116.245 115.700 -0.032 0.000 2.538 113 S HA 0.522 4.992 4.470 0.000 0.000 0.288 113 S C -0.896 173.754 174.600 0.083 0.000 1.108 113 S CA -0.556 57.626 58.200 -0.030 0.000 0.971 113 S CB 0.310 63.476 63.200 -0.056 0.000 1.041 113 S HN 0.576 nan 8.310 nan 0.000 0.483 114 W N 4.141 125.433 121.300 -0.015 0.000 2.148 114 W HA 0.411 5.071 4.660 0.000 0.000 0.347 114 W C 0.186 176.803 176.519 0.164 0.000 1.288 114 W CA 0.510 57.883 57.345 0.046 0.000 1.252 114 W CB 0.409 29.857 29.460 -0.020 0.000 1.156 114 W HN 0.604 nan 8.180 nan 0.000 0.580 115 F N 0.260 120.324 119.950 0.188 0.000 2.779 115 F HA 0.839 5.366 4.527 -0.000 0.000 0.316 115 F C -1.315 174.525 175.800 0.066 0.000 1.164 115 F CA -1.980 56.090 58.000 0.116 0.000 0.924 115 F CB 0.463 39.490 39.000 0.045 0.000 1.348 115 F HN 0.449 nan 8.300 nan 0.000 0.467 116 A N 0.323 122.990 122.820 -0.254 0.000 2.454 116 A HA 0.573 4.893 4.320 0.000 0.000 0.302 116 A C -0.080 177.323 177.584 -0.301 0.000 1.079 116 A CA -0.707 51.040 52.037 -0.483 0.000 0.731 116 A CB 0.672 19.582 19.000 -0.149 0.000 1.299 116 A HN 0.982 nan 8.150 nan 0.000 0.413 117 H N 0.809 119.781 119.070 -0.162 0.000 2.456 117 H HA -0.055 4.501 4.556 0.000 0.000 0.296 117 H C 0.959 176.342 175.328 0.092 0.000 1.079 117 H CA 1.757 57.827 56.048 0.037 0.000 1.322 117 H CB 0.198 29.949 29.762 -0.018 0.000 1.388 117 H HN 0.668 nan 8.280 nan 0.000 0.538 118 K N 0.186 120.665 120.400 0.133 0.000 2.504 118 K HA 0.009 4.329 4.320 0.000 0.000 0.195 118 K C 1.635 178.290 176.600 0.092 0.000 1.036 118 K CA 0.607 56.958 56.287 0.106 0.000 0.984 118 K CB 0.356 32.898 32.500 0.071 0.000 0.788 118 K HN 0.160 nan 8.250 nan 0.000 0.488 119 G N 0.978 109.852 108.800 0.123 0.000 3.605 119 G HA2 -0.007 3.953 3.960 0.000 0.000 0.277 119 G HA3 -0.007 3.953 3.960 0.000 0.000 0.277 119 G C -0.507 174.495 174.900 0.170 0.000 1.093 119 G CA -0.202 44.988 45.100 0.151 0.000 0.821 119 G HN 0.138 nan 8.290 nan 0.000 0.532 120 E N 0.274 120.558 120.200 0.140 0.000 2.272 120 E HA 0.534 4.884 4.350 0.000 0.000 0.269 120 E C -1.674 174.911 176.600 -0.025 0.000 0.877 120 E CA -0.554 55.879 56.400 0.055 0.000 0.755 120 E CB 2.749 32.600 29.700 0.251 0.000 1.192 120 E HN -0.110 nan 8.360 nan 0.000 0.422 121 V N 2.476 122.261 119.914 -0.215 0.000 2.443 121 V HA 0.661 4.781 4.120 0.000 0.000 0.293 121 V C -0.599 175.327 176.094 -0.281 0.000 1.021 121 V CA -0.616 61.597 62.300 -0.146 0.000 0.848 121 V CB 1.293 33.091 31.823 -0.042 0.000 0.998 121 V HN 0.736 nan 8.190 nan 0.000 0.424 122 A N 3.714 126.473 122.820 -0.101 0.000 2.291 122 A HA 0.885 5.205 4.320 0.000 0.000 0.311 122 A C 0.062 177.569 177.584 -0.127 0.000 1.224 122 A CA -0.269 51.757 52.037 -0.018 0.000 0.821 122 A CB 1.249 20.350 19.000 0.168 0.000 1.172 122 A HN 0.929 nan 8.150 nan 0.000 0.494 123 T N -0.384 114.025 114.554 -0.241 0.000 2.907 123 T HA 0.696 5.046 4.350 0.000 0.000 0.290 123 T C -2.470 171.920 174.700 -0.518 0.000 1.066 123 T CA -1.861 59.968 62.100 -0.452 0.000 1.012 123 T CB 1.731 70.156 68.868 -0.739 0.000 1.184 123 T HN 0.114 nan 8.240 nan 0.000 0.522 124 P HA 0.010 nan 4.420 nan 0.000 0.222 124 P C 0.667 177.861 177.300 -0.176 0.000 1.147 124 P CA 0.907 63.648 63.100 -0.599 0.000 0.790 124 P CB -0.347 30.595 31.700 -1.263 0.000 0.780 125 Y N -4.225 116.063 120.300 -0.020 0.000 2.481 125 Y HA 0.487 5.037 4.550 0.000 0.000 0.247 125 Y C 0.143 176.142 175.900 0.165 0.000 1.151 125 Y CA -1.223 56.968 58.100 0.151 0.000 1.238 125 Y CB -0.153 38.424 38.460 0.195 0.000 1.179 125 Y HN -0.163 nan 8.280 nan 0.000 0.524 126 Y N 0.412 120.499 120.300 -0.355 0.000 2.474 126 Y HA 0.477 5.027 4.550 0.000 0.000 0.326 126 Y C -2.476 173.316 175.900 -0.179 0.000 1.160 126 Y CA -2.276 55.690 58.100 -0.223 0.000 1.056 126 Y CB 1.006 39.342 38.460 -0.208 0.000 1.330 126 Y HN 0.053 nan 8.280 nan 0.000 0.447 127 Y N 6.117 125.951 120.300 -0.776 0.000 2.442 127 Y HA 0.658 5.208 4.550 -0.000 0.000 0.344 127 Y C -1.561 173.874 175.900 -0.774 0.000 0.976 127 Y CA -0.872 56.865 58.100 -0.606 0.000 1.040 127 Y CB 1.634 39.920 38.460 -0.291 0.000 1.228 127 Y HN 0.717 nan 8.280 nan 0.000 0.451 128 K N 5.178 124.901 120.400 -1.127 0.000 2.464 128 K HA 0.804 5.124 4.320 0.000 0.000 0.253 128 K C -2.460 173.790 176.600 -0.583 0.000 0.933 128 K CA -0.832 55.046 56.287 -0.681 0.000 0.801 128 K CB 2.339 34.592 32.500 -0.412 0.000 1.271 128 K HN 0.579 nan 8.250 nan 0.000 0.430 129 V N 3.971 123.779 119.914 -0.177 0.000 3.048 129 V HA 0.421 4.541 4.120 0.000 0.000 0.303 129 V C -2.086 174.126 176.094 0.197 0.000 1.214 129 V CA -0.723 61.605 62.300 0.048 0.000 0.984 129 V CB 1.906 33.848 31.823 0.198 0.000 1.054 129 V HN 0.804 nan 8.190 nan 0.000 0.430 130 Y N 5.821 126.198 120.300 0.129 0.000 2.335 130 Y HA 0.680 5.230 4.550 -0.000 0.000 0.339 130 Y C -0.559 175.458 175.900 0.196 0.000 0.987 130 Y CA -0.706 57.476 58.100 0.137 0.000 1.140 130 Y CB 1.365 39.889 38.460 0.107 0.000 1.173 130 Y HN 0.575 nan 8.280 nan 0.000 0.486 131 L N 7.751 128.735 121.223 -0.399 0.000 2.272 131 L HA 0.405 4.745 4.340 0.000 0.000 0.284 131 L C 1.189 177.743 176.870 -0.527 0.000 1.045 131 L CA -0.281 54.420 54.840 -0.232 0.000 0.842 131 L CB 1.013 43.080 42.059 0.014 0.000 1.224 131 L HN 0.940 nan 8.230 nan 0.000 0.430 132 A N 2.460 125.098 122.820 -0.303 0.000 1.978 132 A HA -0.148 4.172 4.320 0.000 0.000 0.220 132 A C 1.940 179.456 177.584 -0.113 0.000 1.170 132 A CA 1.428 53.375 52.037 -0.151 0.000 0.636 132 A CB -0.155 18.917 19.000 0.121 0.000 0.810 132 A HN 0.802 nan 8.150 nan 0.000 0.448 133 E N -1.520 118.583 120.200 -0.162 0.000 2.371 133 E HA -0.060 4.290 4.350 0.000 0.000 0.194 133 E C 0.890 177.298 176.600 -0.321 0.000 1.012 133 E CA 0.544 56.801 56.400 -0.239 0.000 0.860 133 E CB -0.008 29.520 29.700 -0.287 0.000 0.811 133 E HN 0.727 nan 8.360 nan 0.000 0.502 134 H N -0.365 118.687 119.070 -0.030 0.000 2.827 134 H HA 0.051 4.607 4.556 0.000 0.000 0.269 134 H C -0.011 175.311 175.328 -0.010 0.000 1.031 134 H CA 0.242 56.289 56.048 -0.000 0.000 1.202 134 H CB 0.596 30.362 29.762 0.006 0.000 1.511 134 H HN 0.052 nan 8.280 nan 0.000 0.517 135 D N 0.884 121.270 120.400 -0.022 0.000 2.699 135 D HA -0.174 4.466 4.640 0.000 0.000 0.239 135 D C -0.702 175.633 176.300 0.058 0.000 1.136 135 D CA 0.325 54.344 54.000 0.032 0.000 0.668 135 D CB -1.564 39.342 40.800 0.177 0.000 1.060 135 D HN 0.400 nan 8.370 nan 0.000 0.429 136 I N -0.113 120.394 120.570 -0.105 0.000 2.545 136 I HA 0.388 4.558 4.170 0.000 0.000 0.292 136 I C 0.258 176.365 176.117 -0.015 0.000 1.040 136 I CA -1.250 60.016 61.300 -0.058 0.000 1.068 136 I CB 2.149 40.063 38.000 -0.145 0.000 1.251 136 I HN -0.224 nan 8.210 nan 0.000 0.424 137 V N 4.374 124.335 119.914 0.079 0.000 2.472 137 V HA 0.442 4.562 4.120 0.000 0.000 0.290 137 V C 0.061 176.186 176.094 0.051 0.000 1.037 137 V CA -0.227 62.145 62.300 0.120 0.000 0.908 137 V CB 1.800 33.712 31.823 0.148 0.000 0.985 137 V HN 0.733 nan 8.190 nan 0.000 0.454 138 T N 4.899 119.470 114.554 0.029 0.000 2.829 138 T HA 0.585 4.935 4.350 0.000 0.000 0.280 138 T C -0.487 174.094 174.700 -0.198 0.000 0.999 138 T CA -0.522 61.532 62.100 -0.076 0.000 0.983 138 T CB 1.576 70.279 68.868 -0.274 0.000 0.968 138 T HN 0.775 nan 8.240 nan 0.000 0.446 142 P HA 0.558 nan 4.420 nan 0.000 0.283 142 P C 0.054 177.394 177.300 0.068 0.000 1.271 142 P CA -0.247 62.835 63.100 -0.029 0.000 0.841 142 P CB 1.657 33.413 31.700 0.092 0.000 1.122 143 T N -2.871 111.731 114.554 0.081 0.000 2.864 143 T HA 0.301 4.651 4.350 0.000 0.000 0.276 143 T C 1.227 176.015 174.700 0.147 0.000 1.006 143 T CA -0.446 61.714 62.100 0.100 0.000 0.970 143 T CB 0.365 69.278 68.868 0.074 0.000 1.420 143 T HN 0.326 nan 8.240 nan 0.000 0.601 144 E N 0.212 120.487 120.200 0.124 0.000 2.110 144 E HA -0.090 4.260 4.350 0.000 0.000 0.193 144 E C 1.940 178.642 176.600 0.170 0.000 0.988 144 E CA 1.029 57.512 56.400 0.139 0.000 0.804 144 E CB -0.011 29.740 29.700 0.084 0.000 0.745 144 E HN 0.483 nan 8.360 nan 0.000 0.458 145 R N -1.267 119.328 120.500 0.159 0.000 2.544 145 R HA 0.349 4.689 4.340 0.000 0.000 0.303 145 R C -0.028 176.411 176.300 0.232 0.000 0.939 145 R CA 0.010 56.218 56.100 0.180 0.000 1.102 145 R CB 1.470 31.838 30.300 0.114 0.000 1.440 145 R HN -0.062 nan 8.270 nan 0.000 0.532 146 A N 0.725 123.664 122.820 0.198 0.000 2.387 146 A HA 0.809 5.129 4.320 0.000 0.000 0.303 146 A C -1.275 176.348 177.584 0.065 0.000 1.145 146 A CA -0.651 51.485 52.037 0.166 0.000 0.801 146 A CB 2.199 21.261 19.000 0.104 0.000 1.342 146 A HN -0.053 nan 8.150 nan 0.000 0.440 147 V N 0.229 120.095 119.914 -0.080 0.000 3.048 147 V HA 0.651 4.771 4.120 0.000 0.000 0.303 147 V C -2.017 173.906 176.094 -0.286 0.000 1.214 147 V CA -0.580 61.518 62.300 -0.337 0.000 0.984 147 V CB 1.975 33.230 31.823 -0.947 0.000 1.054 147 V HN 1.158 nan 8.190 nan 0.000 0.430 148 L N 5.519 126.549 121.223 -0.321 0.000 2.313 148 L HA 0.717 5.057 4.340 0.000 0.000 0.283 148 L C -1.255 175.346 176.870 -0.448 0.000 1.013 148 L CA 0.188 54.879 54.840 -0.248 0.000 0.816 148 L CB 1.299 43.269 42.059 -0.149 0.000 1.236 148 L HN 0.577 nan 8.230 nan 0.000 0.419 149 F N 4.292 123.995 119.950 -0.412 0.000 2.422 149 F HA 0.615 5.142 4.527 0.000 0.000 0.333 149 F C 0.279 175.708 175.800 -0.618 0.000 1.095 149 F CA -0.329 57.297 58.000 -0.622 0.000 1.038 149 F CB 1.435 39.932 39.000 -0.839 0.000 1.156 149 F HN 0.418 nan 8.300 nan 0.000 0.483 150 R N 3.817 124.044 120.500 -0.455 0.000 2.476 150 R HA 0.520 4.860 4.340 0.000 0.000 0.305 150 R C -2.032 174.039 176.300 -0.383 0.000 0.965 150 R CA -0.469 55.441 56.100 -0.316 0.000 0.867 150 R CB 0.792 31.017 30.300 -0.126 0.000 1.176 150 R HN 0.567 nan 8.270 nan 0.000 0.447 151 F N 2.255 122.235 119.950 0.050 0.000 2.411 151 F HA 0.327 4.854 4.527 0.000 0.000 0.352 151 F C 0.254 175.986 175.800 -0.113 0.000 1.123 151 F CA -0.840 57.088 58.000 -0.120 0.000 1.044 151 F CB 2.445 41.310 39.000 -0.225 0.000 1.135 151 F HN 0.306 nan 8.300 nan 0.000 0.461 152 T N 4.609 119.180 114.554 0.029 0.000 2.762 152 T HA 0.372 4.722 4.350 0.000 0.000 0.303 152 T C -0.421 174.293 174.700 0.024 0.000 0.977 152 T CA -0.290 61.856 62.100 0.076 0.000 0.961 152 T CB -0.137 68.784 68.868 0.088 0.000 0.944 152 T HN 0.171 nan 8.240 nan 0.000 0.481 153 F N 5.175 125.214 119.950 0.149 0.000 2.378 153 F HA 0.462 4.989 4.527 -0.000 0.000 0.325 153 F C -1.548 174.314 175.800 0.104 0.000 1.097 153 F CA -2.128 55.949 58.000 0.128 0.000 1.079 153 F CB 1.030 40.098 39.000 0.114 0.000 1.240 153 F HN 0.323 nan 8.300 nan 0.000 0.519 154 P HA 0.088 nan 4.420 nan 0.000 0.279 154 P C -1.224 176.178 177.300 0.170 0.000 1.276 154 P CA -0.560 62.667 63.100 0.212 0.000 0.801 154 P CB 0.614 32.429 31.700 0.191 0.000 1.127 155 E N 1.028 121.294 120.200 0.110 0.000 2.406 155 E HA 0.068 4.418 4.350 0.000 0.000 0.258 155 E C -0.396 176.236 176.600 0.054 0.000 1.043 155 E CA 0.386 56.824 56.400 0.064 0.000 0.929 155 E CB -0.342 29.386 29.700 0.048 0.000 0.969 155 E HN 0.276 nan 8.360 nan 0.000 0.462 156 N N 3.678 122.386 118.700 0.013 0.000 2.647 156 N HA 0.026 4.766 4.740 0.000 0.000 0.259 156 N C -0.912 174.527 175.510 -0.117 0.000 1.098 156 N CA -0.474 52.567 53.050 -0.014 0.000 0.984 156 N CB 1.471 39.980 38.487 0.036 0.000 1.683 156 N HN 0.425 nan 8.380 nan 0.000 0.501 157 D N 0.019 120.299 120.400 -0.200 0.000 2.317 157 D HA -0.014 4.626 4.640 0.000 0.000 0.211 157 D C -0.276 175.614 176.300 -0.682 0.000 0.966 157 D CA 1.155 54.898 54.000 -0.428 0.000 0.876 157 D CB 0.254 40.722 40.800 -0.553 0.000 0.927 157 D HN 0.391 nan 8.370 nan 0.000 0.519 158 H N 0.122 119.071 119.070 -0.201 0.000 2.448 158 H HA 0.344 4.900 4.556 -0.000 0.000 0.237 158 H C -0.456 174.524 175.328 -0.580 0.000 1.391 158 H CA -0.231 55.567 56.048 -0.416 0.000 1.477 158 H CB 0.373 30.045 29.762 -0.151 0.000 1.520 158 H HN -0.198 nan 8.280 nan 0.000 0.502 159 S N 1.869 117.180 115.700 -0.649 0.000 2.525 159 S HA 0.605 5.075 4.470 0.000 0.000 0.290 159 S C -0.615 173.359 174.600 -1.043 0.000 1.152 159 S CA -0.459 57.371 58.200 -0.617 0.000 1.072 159 S CB 1.120 63.914 63.200 -0.676 0.000 1.027 159 S HN 0.356 nan 8.310 nan 0.000 0.500 160 Y N -0.172 119.913 120.300 -0.359 0.000 2.615 160 Y HA 0.618 5.168 4.550 -0.000 0.000 0.341 160 Y C -0.569 175.168 175.900 -0.272 0.000 1.089 160 Y CA -1.154 56.664 58.100 -0.470 0.000 1.049 160 Y CB 1.443 39.681 38.460 -0.371 0.000 1.296 160 Y HN 0.314 nan 8.280 nan 0.000 0.470 161 V N 2.407 122.226 119.914 -0.159 0.000 2.531 161 V HA 0.478 4.598 4.120 0.000 0.000 0.301 161 V C -0.811 175.260 176.094 -0.039 0.000 1.034 161 V CA -0.928 61.315 62.300 -0.094 0.000 0.865 161 V CB 1.629 33.444 31.823 -0.013 0.000 0.995 161 V HN 0.532 nan 8.190 nan 0.000 0.424 162 V N 5.321 125.233 119.914 -0.003 0.000 2.439 162 V HA 0.489 4.609 4.120 0.000 0.000 0.282 162 V C -0.092 176.090 176.094 0.146 0.000 1.039 162 V CA -0.489 61.853 62.300 0.071 0.000 0.913 162 V CB 1.747 33.586 31.823 0.027 0.000 0.983 162 V HN 0.610 nan 8.190 nan 0.000 0.460 163 V N 3.728 123.780 119.914 0.230 0.000 2.448 163 V HA 0.465 4.585 4.120 0.000 0.000 0.295 163 V C -0.629 175.705 176.094 0.400 0.000 1.025 163 V CA -0.453 62.018 62.300 0.284 0.000 0.859 163 V CB 1.871 33.868 31.823 0.290 0.000 0.988 163 V HN 0.918 nan 8.190 nan 0.000 0.431 164 D N 3.837 124.481 120.400 0.407 0.000 2.471 164 D HA 0.526 5.166 4.640 0.000 0.000 0.245 164 D C 0.504 177.159 176.300 0.591 0.000 1.116 164 D CA -0.355 53.982 54.000 0.562 0.000 0.853 164 D CB 2.165 43.185 40.800 0.366 0.000 1.123 164 D HN 0.553 nan 8.370 nan 0.000 0.540 165 A N 3.807 126.986 122.820 0.598 0.000 2.238 165 A HA 0.295 4.615 4.320 0.000 0.000 0.208 165 A C 0.372 178.299 177.584 0.571 0.000 1.177 165 A CA 0.024 52.375 52.037 0.523 0.000 0.804 165 A CB -0.535 18.750 19.000 0.474 0.000 0.823 165 A HN 0.545 nan 8.150 nan 0.000 0.482 166 F N -0.768 119.350 119.950 0.279 0.000 2.183 166 F HA -0.169 4.358 4.527 0.000 0.000 0.318 166 F C 0.433 176.092 175.800 -0.235 0.000 0.517 166 F CA 0.396 58.368 58.000 -0.046 0.000 0.912 166 F CB -1.064 37.951 39.000 0.025 0.000 4.135 166 F HN 0.564 nan 8.300 nan 0.000 0.137 167 D N -0.003 120.267 120.400 -0.216 0.000 2.567 167 D HA 0.436 5.076 4.640 0.000 0.000 0.275 167 D C -0.169 176.170 176.300 0.065 0.000 1.195 167 D CA 0.144 54.057 54.000 -0.145 0.000 1.087 167 D CB 0.619 41.277 40.800 -0.236 0.000 1.165 167 D HN 0.623 nan 8.370 nan 0.000 0.609 168 K N -1.268 119.177 120.400 0.074 0.000 3.160 168 K HA -0.033 4.287 4.320 0.000 0.000 0.280 168 K C 0.119 176.804 176.600 0.142 0.000 1.154 168 K CA 0.717 57.067 56.287 0.105 0.000 0.822 168 K CB -2.078 30.486 32.500 0.106 0.000 1.239 168 K HN 1.152 nan 8.250 nan 0.000 0.489 169 G N 0.051 108.943 108.800 0.153 0.000 3.017 169 G HA2 0.029 3.989 3.960 0.000 0.000 0.680 169 G HA3 0.029 3.989 3.960 0.000 0.000 0.680 169 G C -0.340 174.698 174.900 0.230 0.000 1.179 169 G CA -0.199 45.010 45.100 0.181 0.000 1.142 169 G HN 0.684 nan 8.290 nan 0.000 0.489 170 S N 0.918 116.725 115.700 0.179 0.000 2.794 170 S HA 0.917 5.387 4.470 0.000 0.000 0.299 170 S C -0.974 173.560 174.600 -0.111 0.000 1.179 170 S CA -0.914 57.343 58.200 0.096 0.000 0.838 170 S CB 2.805 66.117 63.200 0.187 0.000 1.206 170 S HN 2.055 nan 8.310 nan 0.000 0.523 171 Y N -0.367 119.624 120.300 -0.514 0.000 2.519 171 Y HA 0.799 5.349 4.550 0.000 0.000 0.336 171 Y C -2.056 173.636 175.900 -0.347 0.000 1.089 171 Y CA -1.012 56.740 58.100 -0.580 0.000 1.025 171 Y CB 1.388 39.124 38.460 -1.207 0.000 1.318 171 Y HN 0.997 nan 8.280 nan 0.000 0.452 172 I N 5.066 125.051 120.570 -0.976 0.000 2.752 172 I HA 0.535 4.705 4.170 0.000 0.000 0.295 172 I C -1.953 173.650 176.117 -0.857 0.000 1.219 172 I CA -0.439 60.420 61.300 -0.736 0.000 1.030 172 I CB 2.009 39.846 38.000 -0.272 0.000 1.259 172 I HN 0.670 nan 8.210 nan 0.000 0.423 173 K N 7.545 127.584 120.400 -0.602 0.000 2.513 173 K HA 0.610 4.930 4.320 0.000 0.000 0.251 173 K C -1.800 174.704 176.600 -0.160 0.000 0.939 173 K CA -0.558 55.511 56.287 -0.362 0.000 0.793 173 K CB 1.487 33.795 32.500 -0.320 0.000 1.241 173 K HN 0.593 nan 8.250 nan 0.000 0.431 174 I N 5.695 126.214 120.570 -0.085 0.000 2.331 174 I HA 0.307 4.477 4.170 0.000 0.000 0.292 174 I C -0.107 176.048 176.117 0.062 0.000 0.998 174 I CA -0.729 60.587 61.300 0.025 0.000 1.267 174 I CB 1.225 39.230 38.000 0.008 0.000 1.386 174 I HN 0.475 nan 8.210 nan 0.000 0.476 175 I N 8.624 129.274 120.570 0.134 0.000 2.557 175 I HA 0.224 4.394 4.170 0.000 0.000 0.277 175 I C -1.590 174.599 176.117 0.120 0.000 1.106 175 I CA -1.502 59.851 61.300 0.089 0.000 1.180 175 I CB 0.975 39.001 38.000 0.044 0.000 1.392 175 I HN 0.375 nan 8.210 nan 0.000 0.506 176 P HA -0.192 nan 4.420 nan 0.000 0.218 176 P C 1.155 178.392 177.300 -0.105 0.000 1.149 176 P CA 1.355 64.473 63.100 0.029 0.000 0.817 176 P CB 0.121 31.871 31.700 0.083 0.000 0.785 177 E N 0.887 121.060 120.200 -0.045 0.000 2.409 177 E HA -0.159 4.191 4.350 0.000 0.000 0.198 177 E C 0.846 177.411 176.600 -0.058 0.000 1.024 177 E CA 1.008 57.376 56.400 -0.053 0.000 0.861 177 E CB -0.654 29.029 29.700 -0.027 0.000 0.788 177 E HN 0.400 nan 8.360 nan 0.000 0.521 178 E N 0.487 120.659 120.200 -0.047 0.000 2.548 178 E HA 0.112 4.462 4.350 0.000 0.000 0.206 178 E C -0.533 176.044 176.600 -0.039 0.000 1.005 178 E CA -0.359 56.025 56.400 -0.025 0.000 0.951 178 E CB 0.157 29.866 29.700 0.015 0.000 1.035 178 E HN 0.045 nan 8.360 nan 0.000 0.470 179 N N 2.244 120.820 118.700 -0.208 0.000 2.714 179 N HA -0.222 4.518 4.740 0.000 0.000 0.252 179 N C -0.720 174.934 175.510 0.240 0.000 1.014 179 N CA 1.212 54.006 53.050 -0.427 0.000 0.735 179 N CB -0.916 37.453 38.487 -0.196 0.000 0.924 179 N HN 0.292 nan 8.380 nan 0.000 0.540 180 K N 0.205 120.826 120.400 0.369 0.000 2.435 180 K HA 0.683 5.003 4.320 0.000 0.000 0.251 180 K C -0.939 175.926 176.600 0.440 0.000 0.954 180 K CA -0.694 55.836 56.287 0.405 0.000 0.820 180 K CB 1.514 34.127 32.500 0.189 0.000 1.292 180 K HN 0.086 nan 8.250 nan 0.000 0.436 181 I N 5.403 126.196 120.570 0.371 0.000 2.498 181 I HA 0.410 4.580 4.170 0.000 0.000 0.290 181 I C -0.224 175.988 176.117 0.158 0.000 1.032 181 I CA -1.048 60.397 61.300 0.242 0.000 1.073 181 I CB 1.817 39.998 38.000 0.302 0.000 1.251 181 I HN 0.624 nan 8.210 nan 0.000 0.426 182 I N 1.989 122.551 120.570 -0.014 0.000 2.957 182 I HA 1.071 5.241 4.170 0.000 0.000 0.310 182 I C -0.147 175.745 176.117 -0.376 0.000 1.063 182 I CA -0.443 60.777 61.300 -0.134 0.000 1.033 182 I CB 2.373 40.216 38.000 -0.261 0.000 1.230 182 I HN 0.632 nan 8.210 nan 0.000 0.447 183 G N 1.887 110.249 108.800 -0.730 0.000 2.495 183 G HA2 0.542 4.502 3.960 0.000 0.000 0.294 183 G HA3 0.542 4.502 3.960 0.000 0.000 0.294 183 G C -2.151 172.254 174.900 -0.825 0.000 1.397 183 G CA -0.570 44.027 45.100 -0.838 0.000 0.790 183 G HN 1.021 nan 8.290 nan 0.000 0.486 184 Y N -1.627 118.498 120.300 -0.291 0.000 2.553 184 Y HA 0.871 5.421 4.550 0.000 0.000 0.347 184 Y C -0.319 175.588 175.900 0.012 0.000 1.019 184 Y CA -1.344 56.565 58.100 -0.319 0.000 1.032 184 Y CB 1.777 39.921 38.460 -0.527 0.000 1.284 184 Y HN 0.745 nan 8.280 nan 0.000 0.466 185 T N 0.166 114.896 114.554 0.294 0.000 2.887 185 T HA 0.533 4.883 4.350 0.000 0.000 0.288 185 T C 0.296 175.113 174.700 0.194 0.000 1.021 185 T CA 0.143 62.425 62.100 0.304 0.000 1.000 185 T CB 1.286 70.339 68.868 0.308 0.000 1.034 185 T HN 1.160 nan 8.240 nan 0.000 0.467 186 T N 0.670 115.389 114.554 0.276 0.000 3.009 186 T HA 0.299 4.649 4.350 0.000 0.000 0.267 186 T C 0.744 175.717 174.700 0.454 0.000 0.942 186 T CA -0.405 61.893 62.100 0.331 0.000 0.883 186 T CB -0.134 68.886 68.868 0.253 0.000 1.192 186 T HN 0.639 nan 8.240 nan 0.000 0.524 187 R N 3.215 123.924 120.500 0.348 0.000 2.494 187 R HA 0.107 4.447 4.340 0.000 0.000 0.291 187 R C -0.199 176.277 176.300 0.294 0.000 0.953 187 R CA 0.782 57.054 56.100 0.288 0.000 1.098 187 R CB 0.057 30.530 30.300 0.289 0.000 0.911 187 R HN 0.750 nan 8.270 nan 0.000 0.407 188 N N 1.251 120.064 118.700 0.189 0.000 2.972 188 N HA 0.116 4.856 4.740 0.000 0.000 0.262 188 N C -1.139 174.400 175.510 0.048 0.000 1.478 188 N CA -0.921 52.193 53.050 0.107 0.000 0.841 188 N CB 1.679 40.109 38.487 -0.094 0.000 1.512 188 N HN 0.334 nan 8.380 nan 0.000 0.548 189 S N -1.105 114.598 115.700 0.006 0.000 2.663 189 S HA 0.507 4.977 4.470 0.000 0.000 0.243 189 S C 0.493 175.059 174.600 -0.057 0.000 1.009 189 S CA 0.151 58.347 58.200 -0.007 0.000 0.988 189 S CB -0.269 62.936 63.200 0.010 0.000 0.896 189 S HN 1.106 nan 8.310 nan 0.000 0.502 190 G N 0.376 109.116 108.800 -0.099 0.000 2.525 190 G HA2 0.356 4.316 3.960 0.000 0.000 0.685 190 G HA3 0.356 4.316 3.960 0.000 0.000 0.685 190 G C 0.368 175.147 174.900 -0.201 0.000 1.290 190 G CA -0.408 44.622 45.100 -0.117 0.000 0.915 190 G HN 1.147 nan 8.290 nan 0.000 0.548 191 G N -2.372 106.320 108.800 -0.179 0.000 2.221 191 G HA2 0.268 4.228 3.960 0.000 0.000 0.265 191 G HA3 0.268 4.228 3.960 0.000 0.000 0.265 191 G C 0.872 175.561 174.900 -0.351 0.000 1.041 191 G CA 1.570 46.527 45.100 -0.238 0.000 0.807 191 G HN 2.453 nan 8.290 nan 0.000 0.502 192 V N -3.583 116.159 119.914 -0.287 0.000 2.914 192 V HA 0.947 5.067 4.120 0.000 0.000 0.314 192 V C -1.910 174.143 176.094 -0.069 0.000 1.084 192 V CA -2.625 59.506 62.300 -0.281 0.000 0.963 192 V CB 1.909 33.431 31.823 -0.500 0.000 1.025 192 V HN 0.073 nan 8.190 nan 0.000 0.432 193 P HA 0.334 nan 4.420 nan 0.000 0.274 193 P C 0.732 178.133 177.300 0.169 0.000 1.246 193 P CA -0.335 62.830 63.100 0.109 0.000 0.795 193 P CB 0.631 32.414 31.700 0.139 0.000 1.006 194 E N 1.092 121.370 120.200 0.129 0.000 2.160 194 E HA -0.175 4.175 4.350 0.000 0.000 0.195 194 E C 1.010 177.692 176.600 0.136 0.000 0.991 194 E CA 1.221 57.692 56.400 0.118 0.000 0.810 194 E CB -0.321 29.430 29.700 0.085 0.000 0.742 194 E HN 0.501 nan 8.360 nan 0.000 0.466 195 N N 0.246 119.044 118.700 0.164 0.000 2.314 195 N HA -0.101 4.639 4.740 0.000 0.000 0.200 195 N C 0.141 175.698 175.510 0.079 0.000 1.135 195 N CA -0.284 52.833 53.050 0.112 0.000 0.835 195 N CB -0.871 37.691 38.487 0.125 0.000 0.989 195 N HN -0.055 nan 8.380 nan 0.000 0.478 196 F N 2.414 122.393 119.950 0.049 0.000 2.590 196 F HA 0.155 4.682 4.527 -0.000 0.000 0.389 196 F C -0.001 175.685 175.800 -0.191 0.000 1.049 196 F CA 0.227 58.207 58.000 -0.032 0.000 1.199 196 F CB 0.304 39.343 39.000 0.066 0.000 1.058 196 F HN -0.048 nan 8.300 nan 0.000 0.556 197 K N 5.179 124.788 120.400 -1.318 0.000 2.546 197 K HA 0.190 4.510 4.320 0.000 0.000 0.264 197 K C -1.399 174.412 176.600 -1.316 0.000 0.937 197 K CA -1.089 54.385 56.287 -1.355 0.000 0.833 197 K CB 1.934 33.546 32.500 -1.480 0.000 1.378 197 K HN 0.618 nan 8.250 nan 0.000 0.432 198 N N 2.658 120.787 118.700 -0.952 0.000 2.446 198 N HA 0.233 4.973 4.740 0.000 0.000 0.265 198 N C -1.405 173.781 175.510 -0.541 0.000 0.975 198 N CA -0.316 52.330 53.050 -0.674 0.000 0.928 198 N CB 0.677 38.955 38.487 -0.348 0.000 1.160 198 N HN 0.418 nan 8.380 nan 0.000 0.495 199 Y N 3.747 123.783 120.300 -0.441 0.000 2.313 199 Y HA 0.346 4.896 4.550 0.000 0.000 0.332 199 Y C 0.110 175.866 175.900 -0.240 0.000 1.071 199 Y CA -0.711 57.062 58.100 -0.546 0.000 1.169 199 Y CB 0.611 38.512 38.460 -0.932 0.000 1.192 199 Y HN 0.322 nan 8.280 nan 0.000 0.487 200 F N 1.089 121.024 119.950 -0.024 0.000 2.593 200 F HA 0.914 5.441 4.527 -0.000 0.000 0.320 200 F C -1.398 174.497 175.800 0.159 0.000 1.060 200 F CA -1.931 56.049 58.000 -0.034 0.000 0.940 200 F CB 1.267 39.943 39.000 -0.541 0.000 1.268 200 F HN 0.197 nan 8.300 nan 0.000 0.475 201 I N 2.874 123.674 120.570 0.383 0.000 2.619 201 I HA 0.482 4.652 4.170 0.000 0.000 0.292 201 I C -1.168 175.124 176.117 0.292 0.000 1.100 201 I CA -0.700 60.775 61.300 0.291 0.000 1.043 201 I CB 2.450 40.581 38.000 0.219 0.000 1.239 201 I HN 0.576 nan 8.210 nan 0.000 0.420 202 I N 5.147 125.863 120.570 0.244 0.000 2.447 202 I HA 0.347 4.517 4.170 0.000 0.000 0.287 202 I C -0.715 175.427 176.117 0.042 0.000 1.023 202 I CA -0.429 60.942 61.300 0.119 0.000 1.083 202 I CB 1.903 39.981 38.000 0.130 0.000 1.245 202 I HN 0.525 nan 8.210 nan 0.000 0.434 203 E N 5.767 125.943 120.200 -0.041 0.000 2.158 203 E HA 0.517 4.867 4.350 0.000 0.000 0.271 203 E C -1.365 175.205 176.600 -0.049 0.000 0.911 203 E CA -0.584 55.840 56.400 0.040 0.000 0.767 203 E CB 2.080 31.821 29.700 0.069 0.000 1.120 203 E HN 0.279 nan 8.360 nan 0.000 0.405 204 F N 1.636 121.745 119.950 0.265 0.000 2.425 204 F HA 0.145 4.672 4.527 0.000 0.000 0.331 204 F C 1.293 177.192 175.800 0.165 0.000 1.085 204 F CA -0.707 57.466 58.000 0.288 0.000 1.028 204 F CB 1.071 40.368 39.000 0.494 0.000 1.177 204 F HN 0.461 nan 8.300 nan 0.000 0.487 205 D N 0.227 120.823 120.400 0.327 0.000 2.325 205 D HA 0.023 4.663 4.640 0.000 0.000 0.225 205 D C -0.054 176.312 176.300 0.109 0.000 1.096 205 D CA 0.089 54.188 54.000 0.165 0.000 0.844 205 D CB 0.043 40.907 40.800 0.108 0.000 0.925 205 D HN 0.365 nan 8.370 nan 0.000 0.513 206 K N 1.053 121.541 120.400 0.147 0.000 2.397 206 K HA 0.392 4.712 4.320 0.000 0.000 0.253 206 K C -2.924 173.716 176.600 0.066 0.000 0.932 206 K CA -2.167 54.121 56.287 0.001 0.000 0.795 206 K CB 2.308 34.643 32.500 -0.274 0.000 1.159 206 K HN -0.199 nan 8.250 nan 0.000 0.424 207 P HA 0.085 nan 4.420 nan 0.000 0.271 207 P C -0.742 176.654 177.300 0.159 0.000 1.218 207 P CA -0.156 62.895 63.100 -0.081 0.000 0.780 207 P CB 0.213 31.872 31.700 -0.070 0.000 0.901 208 F N 0.583 120.604 119.950 0.119 0.000 2.484 208 F HA 0.187 4.714 4.527 0.000 0.000 0.360 208 F C 1.831 177.667 175.800 0.060 0.000 1.101 208 F CA -0.375 57.670 58.000 0.075 0.000 1.251 208 F CB -0.598 38.391 39.000 -0.018 0.000 1.132 208 F HN 0.292 nan 8.300 nan 0.000 0.570 209 T N -1.434 113.270 114.554 0.250 0.000 3.044 209 T HA 0.194 4.544 4.350 0.000 0.000 0.260 209 T C -0.491 174.309 174.700 0.167 0.000 1.019 209 T CA -0.086 62.108 62.100 0.157 0.000 0.921 209 T CB -0.591 68.342 68.868 0.110 0.000 1.053 209 T HN 0.455 nan 8.240 nan 0.000 0.533 210 Y N 2.306 122.617 120.300 0.018 0.000 2.492 210 Y HA 0.594 5.144 4.550 0.000 0.000 0.346 210 Y C -1.509 174.361 175.900 -0.051 0.000 0.997 210 Y CA -1.362 56.742 58.100 0.006 0.000 1.025 210 Y CB 1.618 40.111 38.460 0.055 0.000 1.263 210 Y HN 0.236 nan 8.280 nan 0.000 0.454 211 K N 4.307 124.290 120.400 -0.695 0.000 2.543 211 K HA 0.947 5.267 4.320 0.000 0.000 0.255 211 K C -2.226 173.985 176.600 -0.649 0.000 0.934 211 K CA -1.026 54.963 56.287 -0.497 0.000 0.810 211 K CB 2.058 34.434 32.500 -0.206 0.000 1.315 211 K HN 0.835 nan 8.250 nan 0.000 0.433 212 A N 1.375 123.959 122.820 -0.394 0.000 2.547 212 A HA 0.654 4.974 4.320 0.000 0.000 0.297 212 A C -0.658 176.815 177.584 -0.185 0.000 1.056 212 A CA -0.652 51.216 52.037 -0.280 0.000 0.688 212 A CB 1.642 20.527 19.000 -0.191 0.000 1.282 212 A HN 0.842 nan 8.150 nan 0.000 0.400 213 T N -1.169 113.276 114.554 -0.181 0.000 2.936 213 T HA 0.796 5.146 4.350 0.000 0.000 0.282 213 T C -0.310 174.248 174.700 -0.237 0.000 1.003 213 T CA -0.712 61.272 62.100 -0.193 0.000 1.005 213 T CB 1.420 70.181 68.868 -0.179 0.000 1.097 213 T HN 0.993 nan 8.240 nan 0.000 0.532 214 V N 0.911 120.628 119.914 -0.328 0.000 2.789 214 V HA 0.619 4.739 4.120 0.000 0.000 0.311 214 V C -0.566 175.301 176.094 -0.379 0.000 1.073 214 V CA -0.791 61.245 62.300 -0.441 0.000 0.921 214 V CB 1.743 33.047 31.823 -0.866 0.000 1.009 214 V HN 1.057 nan 8.190 nan 0.000 0.426 215 E N 3.917 123.947 120.200 -0.283 0.000 2.279 215 E HA 0.293 4.643 4.350 0.000 0.000 0.252 215 E C -0.718 175.797 176.600 -0.142 0.000 0.894 215 E CA -0.553 55.740 56.400 -0.179 0.000 0.785 215 E CB 0.824 30.455 29.700 -0.115 0.000 1.237 215 E HN 0.752 nan 8.360 nan 0.000 0.418 216 N N 3.443 122.075 118.700 -0.112 0.000 2.714 216 N HA -0.241 4.499 4.740 0.000 0.000 0.252 216 N C 0.722 176.191 175.510 -0.068 0.000 1.014 216 N CA 1.572 54.597 53.050 -0.042 0.000 0.735 216 N CB -1.538 36.955 38.487 0.009 0.000 0.924 216 N HN 0.969 nan 8.380 nan 0.000 0.540 217 G N -1.719 106.995 108.800 -0.143 0.000 2.205 217 G HA2 -0.353 3.607 3.960 0.000 0.000 0.261 217 G HA3 -0.353 3.607 3.960 0.000 0.000 0.261 217 G C -0.021 174.820 174.900 -0.098 0.000 0.980 217 G CA 0.289 45.340 45.100 -0.081 0.000 0.632 217 G HN 0.526 nan 8.290 nan 0.000 0.533 218 N N 0.487 119.111 118.700 -0.127 0.000 2.419 218 N HA 0.507 5.247 4.740 0.000 0.000 0.264 218 N C -0.237 175.185 175.510 -0.147 0.000 1.031 218 N CA -0.431 52.554 53.050 -0.107 0.000 0.951 218 N CB 1.467 39.904 38.487 -0.083 0.000 1.101 218 N HN 0.232 nan 8.380 nan 0.000 0.488 219 L N 3.054 124.206 121.223 -0.118 0.000 2.319 219 L HA 0.193 4.533 4.340 0.000 0.000 0.280 219 L C -0.267 176.541 176.870 -0.103 0.000 1.099 219 L CA 0.208 54.975 54.840 -0.121 0.000 0.828 219 L CB 0.335 42.349 42.059 -0.074 0.000 1.150 219 L HN 0.369 nan 8.230 nan 0.000 0.442 220 Q N 5.072 124.798 119.800 -0.124 0.000 2.523 220 Q HA 0.233 4.573 4.340 0.000 0.000 0.251 220 Q C -0.575 175.343 176.000 -0.137 0.000 1.033 220 Q CA -0.298 55.437 55.803 -0.113 0.000 0.746 220 Q CB 1.195 29.866 28.738 -0.111 0.000 1.189 220 Q HN 0.615 nan 8.270 nan 0.000 0.508 221 E N 2.768 122.886 120.200 -0.137 0.000 2.414 221 E HA -0.051 4.299 4.350 0.000 0.000 0.263 221 E C 0.005 176.497 176.600 -0.180 0.000 1.000 221 E CA 0.169 56.442 56.400 -0.212 0.000 0.914 221 E CB 0.349 29.934 29.700 -0.193 0.000 0.948 221 E HN 0.420 nan 8.360 nan 0.000 0.444 222 N N 1.424 119.992 118.700 -0.220 0.000 2.753 222 N HA -0.179 4.561 4.740 0.000 0.000 0.251 222 N C -1.082 174.363 175.510 -0.109 0.000 1.097 222 N CA 0.836 53.795 53.050 -0.151 0.000 0.786 222 N CB -1.218 37.197 38.487 -0.119 0.000 1.137 222 N HN 0.163 nan 8.380 nan 0.000 0.566 223 V N 0.805 120.649 119.914 -0.117 0.000 2.364 223 V HA 0.472 4.592 4.120 0.000 0.000 0.272 223 V C 1.619 177.654 176.094 -0.099 0.000 1.036 223 V CA 0.250 62.494 62.300 -0.094 0.000 0.880 223 V CB 1.352 33.120 31.823 -0.092 0.000 0.991 223 V HN 0.339 nan 8.190 nan 0.000 0.460 224 A N 4.206 126.980 122.820 -0.078 0.000 1.930 224 A HA -0.011 4.309 4.320 0.000 0.000 0.217 224 A C 0.964 178.483 177.584 -0.108 0.000 1.175 224 A CA 1.071 53.062 52.037 -0.077 0.000 0.627 224 A CB 0.034 19.005 19.000 -0.049 0.000 0.815 224 A HN 0.764 nan 8.150 nan 0.000 0.443 225 E N -0.600 119.539 120.200 -0.102 0.000 2.293 225 E HA 0.449 4.799 4.350 0.000 0.000 0.270 225 E C -1.442 175.090 176.600 -0.113 0.000 0.879 225 E CA -0.678 55.644 56.400 -0.130 0.000 0.756 225 E CB 1.042 30.722 29.700 -0.032 0.000 1.208 225 E HN 0.264 nan 8.360 nan 0.000 0.428 226 Q N 1.484 121.186 119.800 -0.164 0.000 2.331 226 Q HA 0.404 4.744 4.340 0.000 0.000 0.272 226 Q C -1.359 174.637 176.000 -0.006 0.000 1.062 226 Q CA -0.652 55.099 55.803 -0.087 0.000 0.806 226 Q CB 2.438 31.103 28.738 -0.121 0.000 1.312 226 Q HN 0.475 nan 8.270 nan 0.000 0.431 227 T N 1.577 116.176 114.554 0.075 0.000 2.892 227 T HA 0.629 4.979 4.350 0.000 0.000 0.311 227 T C -0.502 174.243 174.700 0.075 0.000 1.033 227 T CA -0.308 61.868 62.100 0.127 0.000 0.991 227 T CB 1.290 70.255 68.868 0.161 0.000 0.981 227 T HN 0.567 nan 8.240 nan 0.000 0.457 228 T N 1.210 115.807 114.554 0.071 0.000 2.700 228 T HA 0.255 4.605 4.350 0.000 0.000 0.307 228 T C 0.379 175.137 174.700 0.097 0.000 1.580 228 T CA -0.416 61.723 62.100 0.065 0.000 0.992 228 T CB 1.750 70.635 68.868 0.029 0.000 1.577 228 T HN 0.461 nan 8.240 nan 0.000 0.496 229 D N 0.094 120.556 120.400 0.102 0.000 2.092 229 D HA -0.076 4.564 4.640 0.000 0.000 0.193 229 D C 0.647 177.060 176.300 0.189 0.000 0.994 229 D CA 1.603 55.681 54.000 0.129 0.000 0.828 229 D CB 0.040 40.908 40.800 0.114 0.000 0.963 229 D HN 0.526 nan 8.370 nan 0.000 0.450 230 H N -0.736 118.377 119.070 0.072 0.000 2.791 230 H HA 0.583 5.139 4.556 0.000 0.000 0.272 230 H C -1.258 174.097 175.328 0.044 0.000 1.188 230 H CA -0.987 55.125 56.048 0.105 0.000 1.436 230 H CB 0.627 30.462 29.762 0.123 0.000 1.467 230 H HN 0.146 nan 8.280 nan 0.000 0.500 231 A N 3.346 126.309 122.820 0.238 0.000 2.316 231 A HA 0.699 5.019 4.320 0.000 0.000 0.284 231 A C 0.306 177.912 177.584 0.037 0.000 1.115 231 A CA 0.244 52.298 52.037 0.028 0.000 0.812 231 A CB 0.942 19.934 19.000 -0.013 0.000 1.064 231 A HN 0.769 nan 8.150 nan 0.000 0.489 232 G N -1.175 107.488 108.800 -0.228 0.000 2.682 232 G HA2 0.796 4.756 3.960 0.000 0.000 0.290 232 G HA3 0.796 4.756 3.960 0.000 0.000 0.290 232 G C -1.011 173.787 174.900 -0.170 0.000 1.425 232 G CA 0.069 45.083 45.100 -0.144 0.000 0.807 232 G HN 1.743 nan 8.290 nan 0.000 0.482 233 A N -0.569 122.251 122.820 0.001 0.000 2.539 233 A HA 0.856 5.176 4.320 0.000 0.000 0.296 233 A C -1.250 176.344 177.584 0.018 0.000 1.073 233 A CA -0.589 51.423 52.037 -0.041 0.000 0.700 233 A CB 1.368 20.353 19.000 -0.025 0.000 1.296 233 A HN 0.760 nan 8.150 nan 0.000 0.405 234 I N 2.109 122.659 120.570 -0.032 0.000 2.499 234 I HA 0.446 4.616 4.170 0.000 0.000 0.288 234 I C -0.940 175.157 176.117 -0.033 0.000 1.048 234 I CA -0.624 60.673 61.300 -0.005 0.000 1.062 234 I CB 1.823 39.830 38.000 0.012 0.000 1.238 234 I HN 0.708 nan 8.210 nan 0.000 0.426 235 I N 2.883 123.330 120.570 -0.206 0.000 2.957 235 I HA 1.079 5.249 4.170 0.000 0.000 0.310 235 I C 0.021 175.891 176.117 -0.413 0.000 1.063 235 I CA -0.397 60.655 61.300 -0.414 0.000 1.033 235 I CB 2.069 39.331 38.000 -1.231 0.000 1.230 235 I HN 0.560 nan 8.210 nan 0.000 0.447 236 G N 1.770 110.266 108.800 -0.508 0.000 2.608 236 G HA2 0.795 4.755 3.960 0.000 0.000 0.291 236 G HA3 0.795 4.755 3.960 0.000 0.000 0.291 236 G C -1.542 172.847 174.900 -0.851 0.000 1.425 236 G CA -0.760 43.749 45.100 -0.985 0.000 0.787 236 G HN 0.998 nan 8.290 nan 0.000 0.484 237 F N -2.849 116.876 119.950 -0.375 0.000 2.858 237 F HA 0.802 5.329 4.527 -0.000 0.000 0.319 237 F C -0.014 175.562 175.800 -0.373 0.000 1.166 237 F CA -1.251 56.586 58.000 -0.272 0.000 0.899 237 F CB 0.786 39.668 39.000 -0.197 0.000 1.332 237 F HN 0.810 nan 8.300 nan 0.000 0.461 238 K N 0.179 120.586 120.400 0.013 0.000 2.143 238 K HA 0.775 5.095 4.320 0.000 0.000 0.272 238 K C -0.502 176.035 176.600 -0.104 0.000 1.001 238 K CA -0.104 56.121 56.287 -0.104 0.000 0.915 238 K CB 0.792 33.227 32.500 -0.108 0.000 1.047 238 K HN 0.958 nan 8.250 nan 0.000 0.458 239 T N -0.692 113.790 114.554 -0.120 0.000 2.893 239 T HA 0.665 5.015 4.350 0.000 0.000 0.291 239 T C -0.062 174.617 174.700 -0.034 0.000 1.028 239 T CA -0.909 61.128 62.100 -0.105 0.000 0.995 239 T CB 1.317 70.114 68.868 -0.118 0.000 1.051 239 T HN 0.593 nan 8.240 nan 0.000 0.470 240 R N 0.576 121.068 120.500 -0.014 0.000 2.583 240 R HA 0.403 4.743 4.340 0.000 0.000 0.268 240 R C 0.370 176.702 176.300 0.053 0.000 1.101 240 R CA -0.896 55.212 56.100 0.013 0.000 1.180 240 R CB 0.567 30.871 30.300 0.007 0.000 1.128 240 R HN 0.616 nan 8.270 nan 0.000 0.568 241 K N 0.855 121.288 120.400 0.055 0.000 2.436 241 K HA -0.016 4.304 4.320 0.000 0.000 0.282 241 K C 0.340 176.989 176.600 0.081 0.000 1.044 241 K CA 1.146 57.478 56.287 0.076 0.000 1.028 241 K CB 0.199 32.735 32.500 0.060 0.000 0.919 241 K HN 0.806 nan 8.250 nan 0.000 0.474 242 G N 3.010 111.877 108.800 0.111 0.000 2.148 242 G HA2 -0.309 3.651 3.960 0.000 0.000 0.254 242 G HA3 -0.309 3.651 3.960 0.000 0.000 0.254 242 G C -0.063 174.904 174.900 0.111 0.000 0.981 242 G CA 0.465 45.628 45.100 0.105 0.000 0.670 242 G HN 0.741 nan 8.290 nan 0.000 0.528 243 E N 0.600 120.878 120.200 0.129 0.000 2.366 243 E HA 0.367 4.717 4.350 0.000 0.000 0.266 243 E C 0.487 177.195 176.600 0.179 0.000 1.015 243 E CA -0.099 56.368 56.400 0.112 0.000 0.906 243 E CB 0.225 29.962 29.700 0.062 0.000 0.979 243 E HN 0.535 nan 8.360 nan 0.000 0.443 244 Q N 2.507 122.385 119.800 0.130 0.000 2.257 244 Q HA 0.395 4.735 4.340 0.000 0.000 0.255 244 Q C -1.099 175.002 176.000 0.168 0.000 0.920 244 Q CA -0.763 55.134 55.803 0.157 0.000 0.927 244 Q CB 2.177 30.970 28.738 0.091 0.000 1.229 244 Q HN 0.320 nan 8.270 nan 0.000 0.433 245 V N 3.340 123.429 119.914 0.292 0.000 2.487 245 V HA 0.317 4.437 4.120 0.000 0.000 0.298 245 V C -0.364 175.928 176.094 0.331 0.000 1.028 245 V CA -0.924 61.567 62.300 0.319 0.000 0.860 245 V CB 1.650 33.762 31.823 0.482 0.000 0.991 245 V HN 0.762 nan 8.190 nan 0.000 0.427 246 N N 2.949 121.788 118.700 0.232 0.000 2.443 246 N HA 0.726 5.466 4.740 0.000 0.000 0.295 246 N C -0.494 175.115 175.510 0.165 0.000 1.076 246 N CA -0.283 52.840 53.050 0.121 0.000 0.919 246 N CB 2.486 41.005 38.487 0.054 0.000 1.176 246 N HN 0.786 nan 8.380 nan 0.000 0.487 247 A N 2.491 125.330 122.820 0.032 0.000 2.332 247 A HA 0.462 4.782 4.320 0.000 0.000 0.300 247 A C -0.296 177.242 177.584 -0.077 0.000 1.153 247 A CA -0.742 51.220 52.037 -0.126 0.000 0.764 247 A CB 0.803 19.669 19.000 -0.223 0.000 1.174 247 A HN 0.600 nan 8.150 nan 0.000 0.467 248 R N 1.903 122.359 120.500 -0.073 0.000 2.254 248 R HA 0.656 4.996 4.340 0.000 0.000 0.318 248 R C -0.857 175.454 176.300 0.018 0.000 1.031 248 R CA 0.017 56.107 56.100 -0.018 0.000 0.905 248 R CB 1.097 31.402 30.300 0.007 0.000 1.050 248 R HN 0.659 nan 8.270 nan 0.000 0.456 249 I N 1.590 122.198 120.570 0.064 0.000 2.582 249 I HA 0.652 4.822 4.170 0.000 0.000 0.292 249 I C -0.476 175.780 176.117 0.231 0.000 1.066 249 I CA -0.919 60.489 61.300 0.180 0.000 1.053 249 I CB 2.198 40.337 38.000 0.231 0.000 1.241 249 I HN 0.673 nan 8.210 nan 0.000 0.421 250 A N 3.732 126.732 122.820 0.300 0.000 2.594 250 A HA 0.908 5.228 4.320 0.000 0.000 0.291 250 A C -0.795 176.996 177.584 0.346 0.000 1.105 250 A CA -0.480 51.737 52.037 0.300 0.000 0.694 250 A CB 2.150 21.265 19.000 0.191 0.000 1.291 250 A HN 0.752 nan 8.150 nan 0.000 0.410 251 S N -0.318 115.552 115.700 0.284 0.000 2.661 251 S HA 0.907 5.377 4.470 0.000 0.000 0.285 251 S C -0.533 174.065 174.600 -0.003 0.000 1.138 251 S CA -0.058 58.251 58.200 0.181 0.000 0.855 251 S CB 1.648 64.993 63.200 0.242 0.000 1.136 251 S HN 2.045 nan 8.310 nan 0.000 0.484 252 S N -0.592 115.025 115.700 -0.138 0.000 2.556 252 S HA 0.647 5.117 4.470 0.000 0.000 0.271 252 S C -1.059 173.328 174.600 -0.356 0.000 1.135 252 S CA -0.737 57.350 58.200 -0.188 0.000 0.858 252 S CB 0.789 63.945 63.200 -0.072 0.000 1.114 252 S HN 0.629 nan 8.310 nan 0.000 0.468 253 F N 2.231 122.126 119.950 -0.090 0.000 2.765 253 F HA 0.415 4.942 4.527 0.000 0.000 0.302 253 F C 1.258 176.970 175.800 -0.147 0.000 1.111 253 F CA 0.108 57.984 58.000 -0.206 0.000 1.359 253 F CB 0.089 38.921 39.000 -0.280 0.000 1.097 253 F HN 0.430 nan 8.300 nan 0.000 0.577 254 I N -1.711 118.892 120.570 0.056 0.000 3.136 254 I HA 0.084 4.254 4.170 0.000 0.000 0.262 254 I C 0.683 176.600 176.117 -0.335 0.000 1.132 254 I CA 0.367 61.658 61.300 -0.015 0.000 1.450 254 I CB 0.265 38.278 38.000 0.022 0.000 1.315 254 I HN 0.030 nan 8.210 nan 0.000 0.460 255 S N -1.701 113.636 115.700 -0.605 0.000 2.643 255 S HA 0.289 4.759 4.470 0.000 0.000 0.266 255 S C -0.017 174.094 174.600 -0.815 0.000 1.130 255 S CA -0.705 56.849 58.200 -1.076 0.000 0.817 255 S CB 0.358 63.270 63.200 -0.480 0.000 1.107 255 S HN 0.014 nan 8.310 nan 0.000 0.471 256 F N 1.421 121.020 119.950 -0.585 0.000 2.171 256 F HA 0.081 4.608 4.527 0.000 0.000 0.300 256 F C 2.418 178.138 175.800 -0.133 0.000 1.090 256 F CA 1.786 59.651 58.000 -0.225 0.000 1.293 256 F CB -0.661 38.266 39.000 -0.121 0.000 1.013 256 F HN 0.660 nan 8.300 nan 0.000 0.486 257 E N -0.380 119.838 120.200 0.029 0.000 2.110 257 E HA -0.232 4.118 4.350 0.000 0.000 0.193 257 E C 2.047 178.649 176.600 0.003 0.000 0.988 257 E CA 1.096 57.508 56.400 0.019 0.000 0.804 257 E CB -0.353 29.344 29.700 -0.006 0.000 0.745 257 E HN 0.285 nan 8.360 nan 0.000 0.458 258 Q N 0.304 120.077 119.800 -0.045 0.000 2.119 258 Q HA 0.004 4.344 4.340 0.000 0.000 0.201 258 Q C 1.961 177.965 176.000 0.007 0.000 0.972 258 Q CA 1.623 57.412 55.803 -0.024 0.000 0.847 258 Q CB -0.395 28.315 28.738 -0.046 0.000 0.903 258 Q HN 0.256 nan 8.270 nan 0.000 0.433 259 A N 0.371 123.194 122.820 0.005 0.000 1.908 259 A HA -0.111 4.209 4.320 0.000 0.000 0.218 259 A C 2.296 179.938 177.584 0.096 0.000 1.181 259 A CA 1.941 54.018 52.037 0.067 0.000 0.627 259 A CB -1.221 17.845 19.000 0.111 0.000 0.818 259 A HN 0.518 nan 8.150 nan 0.000 0.445 260 A N -0.227 122.650 122.820 0.095 0.000 1.933 260 A HA 0.145 4.465 4.320 0.000 0.000 0.218 260 A C 2.494 180.118 177.584 0.066 0.000 1.175 260 A CA 2.121 54.209 52.037 0.085 0.000 0.628 260 A CB -0.969 18.075 19.000 0.074 0.000 0.814 260 A HN 1.072 nan 8.150 nan 0.000 0.444 261 A N 0.127 122.980 122.820 0.054 0.000 1.902 261 A HA -0.095 4.225 4.320 0.000 0.000 0.217 261 A C 1.304 178.923 177.584 0.058 0.000 1.181 261 A CA 1.009 53.075 52.037 0.050 0.000 0.623 261 A CB -0.731 18.294 19.000 0.041 0.000 0.818 261 A HN 0.728 nan 8.150 nan 0.000 0.443 265 E N 1.284 121.516 120.200 0.053 0.000 2.209 265 E HA -0.089 4.261 4.350 0.000 0.000 0.196 265 E C 1.267 177.891 176.600 0.041 0.000 0.993 265 E CA 0.905 57.336 56.400 0.052 0.000 0.819 265 E CB 0.035 29.772 29.700 0.063 0.000 0.745 265 E HN 0.432 nan 8.360 nan 0.000 0.477 266 L N -0.196 121.049 121.223 0.036 0.000 2.313 266 L HA 0.054 4.394 4.340 0.000 0.000 0.214 266 L C 1.625 178.506 176.870 0.019 0.000 1.119 266 L CA 0.276 55.129 54.840 0.021 0.000 0.809 266 L CB -0.952 41.117 42.059 0.016 0.000 0.933 266 L HN 0.223 nan 8.230 nan 0.000 0.449 267 G N 0.892 109.707 108.800 0.024 0.000 2.614 267 G HA2 -0.491 3.469 3.960 0.000 0.000 0.303 267 G HA3 -0.491 3.469 3.960 0.000 0.000 0.303 267 G C 0.665 175.576 174.900 0.017 0.000 1.270 267 G CA 0.754 45.866 45.100 0.021 0.000 0.988 267 G HN 0.336 nan 8.290 nan 0.000 0.551 268 K N 0.026 120.434 120.400 0.013 0.000 2.498 268 K HA 0.459 4.779 4.320 0.000 0.000 0.207 268 K C 0.479 177.083 176.600 0.006 0.000 1.033 268 K CA 0.993 57.287 56.287 0.011 0.000 1.138 268 K CB -0.016 32.491 32.500 0.011 0.000 0.860 268 K HN 0.615 nan 8.250 nan 0.000 0.490 269 D N 2.041 122.443 120.400 0.003 0.000 2.399 269 D HA 0.078 4.718 4.640 0.000 0.000 0.241 269 D C 0.413 176.709 176.300 -0.006 0.000 1.133 269 D CA 0.018 54.016 54.000 -0.002 0.000 0.890 269 D CB 1.056 41.855 40.800 -0.002 0.000 1.201 269 D HN 0.654 nan 8.370 nan 0.000 0.432 270 N N 0.955 119.650 118.700 -0.009 0.000 2.566 270 N HA 0.128 4.868 4.740 0.000 0.000 0.299 270 N C 1.148 176.649 175.510 -0.015 0.000 1.277 270 N CA -0.542 52.501 53.050 -0.012 0.000 0.965 270 N CB 0.557 39.039 38.487 -0.008 0.000 1.142 270 N HN 0.133 nan 8.380 nan 0.000 0.596 271 I N -0.334 120.228 120.570 -0.013 0.000 2.163 271 I HA -0.215 3.955 4.170 0.000 0.000 0.243 271 I C 1.722 177.839 176.117 -0.001 0.000 1.085 271 I CA 1.679 62.981 61.300 0.004 0.000 1.347 271 I CB -1.135 36.885 38.000 0.033 0.000 1.044 271 I HN 0.565 nan 8.210 nan 0.000 0.408 272 E N 0.722 120.906 120.200 -0.028 0.000 2.051 272 E HA -0.217 4.133 4.350 0.000 0.000 0.192 272 E C 2.245 178.815 176.600 -0.051 0.000 0.991 272 E CA 1.145 57.509 56.400 -0.061 0.000 0.799 272 E CB -0.277 29.387 29.700 -0.060 0.000 0.748 272 E HN 0.504 nan 8.360 nan 0.000 0.449 273 Q N -0.422 119.357 119.800 -0.034 0.000 2.050 273 Q HA -0.142 4.198 4.340 0.000 0.000 0.202 273 Q C 1.941 177.928 176.000 -0.021 0.000 0.980 273 Q CA 0.910 56.695 55.803 -0.030 0.000 0.840 273 Q CB -0.099 28.626 28.738 -0.020 0.000 0.898 273 Q HN 0.165 nan 8.270 nan 0.000 0.424 274 L N 0.315 121.535 121.223 -0.006 0.000 2.056 274 L HA -0.107 4.233 4.340 0.000 0.000 0.207 274 L C 2.268 179.163 176.870 0.043 0.000 1.078 274 L CA 1.857 56.705 54.840 0.013 0.000 0.749 274 L CB -1.253 40.811 42.059 0.009 0.000 0.901 274 L HN 0.165 nan 8.230 nan 0.000 0.433 275 A N -1.144 121.714 122.820 0.064 0.000 1.908 275 A HA -0.310 4.010 4.320 0.000 0.000 0.218 275 A C 2.276 179.826 177.584 -0.057 0.000 1.181 275 A CA 1.957 54.081 52.037 0.145 0.000 0.627 275 A CB -0.598 18.461 19.000 0.099 0.000 0.818 275 A HN 0.463 nan 8.150 nan 0.000 0.445 276 Q N -0.001 119.735 119.800 -0.107 0.000 2.084 276 Q HA -0.138 4.202 4.340 0.000 0.000 0.202 276 Q C 1.921 177.834 176.000 -0.145 0.000 0.978 276 Q CA 2.228 57.927 55.803 -0.173 0.000 0.844 276 Q CB -0.295 28.372 28.738 -0.118 0.000 0.898 276 Q HN 0.681 nan 8.270 nan 0.000 0.426 277 K N -1.069 119.290 120.400 -0.069 0.000 2.057 277 K HA -0.072 4.248 4.320 0.000 0.000 0.207 277 K C 1.985 178.574 176.600 -0.019 0.000 1.049 277 K CA 1.163 57.428 56.287 -0.036 0.000 0.931 277 K CB -0.458 32.038 32.500 -0.007 0.000 0.714 277 K HN 0.402 nan 8.250 nan 0.000 0.440 278 G N 1.480 110.295 108.800 0.026 0.000 2.408 278 G HA2 -0.266 3.694 3.960 0.000 0.000 0.217 278 G HA3 -0.266 3.694 3.960 0.000 0.000 0.217 278 G C 1.392 176.369 174.900 0.128 0.000 1.150 278 G CA 0.608 45.797 45.100 0.148 0.000 0.776 278 G HN 0.211 nan 8.290 nan 0.000 0.542 279 K N 0.314 120.532 120.400 -0.302 0.000 2.032 279 K HA -0.153 4.167 4.320 0.000 0.000 0.209 279 K C 2.002 178.524 176.600 -0.131 0.000 1.048 279 K CA 1.761 57.717 56.287 -0.551 0.000 0.927 279 K CB -0.125 31.779 32.500 -0.994 0.000 0.712 279 K HN 0.128 nan 8.250 nan 0.000 0.441 280 D N 0.211 120.545 120.400 -0.110 0.000 2.117 280 D HA -0.131 4.509 4.640 0.000 0.000 0.197 280 D C 1.815 178.121 176.300 0.010 0.000 0.987 280 D CA 1.330 55.307 54.000 -0.039 0.000 0.829 280 D CB -0.319 40.454 40.800 -0.044 0.000 0.961 280 D HN 0.356 nan 8.370 nan 0.000 0.460 281 A N 0.337 123.152 122.820 -0.009 0.000 1.883 281 A HA -0.188 4.132 4.320 0.000 0.000 0.217 281 A C 2.209 179.727 177.584 -0.109 0.000 1.186 281 A CA 1.411 53.405 52.037 -0.071 0.000 0.624 281 A CB -1.268 17.650 19.000 -0.136 0.000 0.822 281 A HN 0.308 nan 8.150 nan 0.000 0.444 282 W N -0.113 121.209 121.300 0.037 0.000 2.381 282 W HA -0.101 4.559 4.660 0.000 0.000 0.301 282 W C 2.254 178.824 176.519 0.084 0.000 1.205 282 W CA 1.403 58.784 57.345 0.060 0.000 1.285 282 W CB -0.395 29.125 29.460 0.101 0.000 1.133 282 W HN 0.430 nan 8.180 nan 0.000 0.521 283 N N -0.244 118.625 118.700 0.281 0.000 2.309 283 N HA -0.232 4.508 4.740 0.000 0.000 0.182 283 N C 1.717 177.358 175.510 0.218 0.000 1.018 283 N CA 1.076 54.285 53.050 0.266 0.000 0.876 283 N CB -0.297 38.295 38.487 0.175 0.000 0.972 283 N HN 0.256 nan 8.380 nan 0.000 0.434 284 Q N 0.903 120.788 119.800 0.142 0.000 2.124 284 Q HA -0.145 4.195 4.340 0.000 0.000 0.202 284 Q C 1.973 178.073 176.000 0.168 0.000 0.977 284 Q CA 1.652 57.527 55.803 0.120 0.000 0.850 284 Q CB 0.194 28.978 28.738 0.077 0.000 0.901 284 Q HN 0.404 nan 8.270 nan 0.000 0.429 285 V N -2.357 117.661 119.914 0.173 0.000 2.599 285 V HA -0.079 4.041 4.120 0.000 0.000 0.245 285 V C 2.134 178.420 176.094 0.319 0.000 1.046 285 V CA 0.882 63.343 62.300 0.269 0.000 1.065 285 V CB -0.661 31.181 31.823 0.032 0.000 0.703 285 V HN 0.266 nan 8.190 nan 0.000 0.464 286 L N 1.607 123.003 121.223 0.289 0.000 2.141 286 L HA 0.093 4.433 4.340 0.000 0.000 0.209 286 L C 2.659 179.546 176.870 0.029 0.000 1.094 286 L CA 1.570 56.570 54.840 0.268 0.000 0.763 286 L CB -1.020 41.232 42.059 0.322 0.000 0.908 286 L HN 0.510 nan 8.230 nan 0.000 0.437 287 G N -0.753 108.060 108.800 0.023 0.000 2.848 287 G HA2 -0.126 3.834 3.960 0.000 0.000 0.208 287 G HA3 -0.126 3.834 3.960 0.000 0.000 0.208 287 G C 1.515 176.418 174.900 0.005 0.000 1.152 287 G CA 0.003 45.036 45.100 -0.112 0.000 0.789 287 G HN 0.083 nan 8.290 nan 0.000 0.531 288 K N 0.123 120.567 120.400 0.073 0.000 2.362 288 K HA 0.126 4.446 4.320 0.000 0.000 0.200 288 K C 0.583 177.167 176.600 -0.027 0.000 1.046 288 K CA 0.359 56.690 56.287 0.072 0.000 0.952 288 K CB 0.132 32.642 32.500 0.015 0.000 0.753 288 K HN 0.367 nan 8.250 nan 0.000 0.466 289 I N 1.618 122.148 120.570 -0.068 0.000 2.476 289 I HA 0.163 4.333 4.170 0.000 0.000 0.281 289 I C -0.698 175.243 176.117 -0.293 0.000 1.040 289 I CA -0.392 60.824 61.300 -0.140 0.000 1.094 289 I CB 1.726 39.726 38.000 -0.000 0.000 1.219 289 I HN -0.168 nan 8.210 nan 0.000 0.450 290 E N 6.117 126.108 120.200 -0.348 0.000 2.109 290 E HA 0.454 4.804 4.350 0.000 0.000 0.278 290 E C -0.730 175.645 176.600 -0.376 0.000 0.954 290 E CA -0.638 55.481 56.400 -0.468 0.000 0.779 290 E CB 2.517 32.195 29.700 -0.035 0.000 1.093 290 E HN 0.443 nan 8.360 nan 0.000 0.401 291 V N 0.656 120.286 119.914 -0.473 0.000 2.667 291 V HA 0.635 4.755 4.120 0.000 0.000 0.308 291 V C -0.354 175.558 176.094 -0.303 0.000 1.048 291 V CA -0.732 61.178 62.300 -0.650 0.000 0.928 291 V CB 1.643 32.458 31.823 -1.679 0.000 1.004 291 V HN 0.705 nan 8.190 nan 0.000 0.444 292 E N 1.859 121.982 120.200 -0.129 0.000 2.446 292 E HA 0.654 5.004 4.350 0.000 0.000 0.276 292 E C 0.223 176.994 176.600 0.285 0.000 0.969 292 E CA -0.889 55.585 56.400 0.124 0.000 0.800 292 E CB 1.783 31.540 29.700 0.096 0.000 1.341 292 E HN 1.828 nan 8.360 nan 0.000 0.460 293 G N -0.146 108.858 108.800 0.339 0.000 2.324 293 G HA2 0.016 3.976 3.960 0.000 0.000 0.292 293 G HA3 0.016 3.976 3.960 0.000 0.000 0.292 293 G C 0.080 175.147 174.900 0.279 0.000 1.079 293 G CA 0.193 45.445 45.100 0.254 0.000 1.026 293 G HN 0.862 nan 8.290 nan 0.000 0.506 294 G N -0.440 108.519 108.800 0.265 0.000 2.827 294 G HA2 0.820 4.780 3.960 0.000 0.000 0.296 294 G HA3 0.820 4.780 3.960 0.000 0.000 0.296 294 G C -0.379 174.291 174.900 -0.383 0.000 1.362 294 G CA -0.041 45.031 45.100 -0.046 0.000 0.809 294 G HN 1.072 nan 8.290 nan 0.000 0.522 295 N N -1.371 117.080 118.700 -0.415 0.000 2.485 295 N HA 0.404 5.144 4.740 0.000 0.000 0.280 295 N C 1.017 176.235 175.510 -0.485 0.000 1.205 295 N CA -0.841 51.998 53.050 -0.351 0.000 0.959 295 N CB 1.449 39.834 38.487 -0.169 0.000 1.206 295 N HN 0.365 nan 8.380 nan 0.000 0.545 296 L N -0.194 120.908 121.223 -0.203 0.000 2.131 296 L HA -0.082 4.258 4.340 0.000 0.000 0.210 296 L C 0.947 177.836 176.870 0.032 0.000 1.092 296 L CA 1.869 56.701 54.840 -0.012 0.000 0.759 296 L CB -0.925 41.215 42.059 0.135 0.000 0.903 296 L HN 0.592 nan 8.230 nan 0.000 0.435 297 D N -0.726 119.670 120.400 -0.006 0.000 2.123 297 D HA -0.215 4.425 4.640 0.000 0.000 0.196 297 D C 2.172 178.508 176.300 0.059 0.000 0.992 297 D CA 1.388 55.406 54.000 0.029 0.000 0.833 297 D CB -0.063 40.737 40.800 -0.001 0.000 0.954 297 D HN 0.537 nan 8.370 nan 0.000 0.455 298 Q N -0.703 119.101 119.800 0.006 0.000 2.079 298 Q HA -0.151 4.189 4.340 0.000 0.000 0.200 298 Q C 2.128 178.371 176.000 0.404 0.000 0.974 298 Q CA 0.883 56.765 55.803 0.132 0.000 0.840 298 Q CB -0.162 28.514 28.738 -0.103 0.000 0.898 298 Q HN 0.366 nan 8.270 nan 0.000 0.430 299 Y N 0.798 121.257 120.300 0.265 0.000 2.128 299 Y HA -0.199 4.351 4.550 -0.000 0.000 0.284 299 Y C 2.270 178.316 175.900 0.243 0.000 1.154 299 Y CA 1.103 59.269 58.100 0.110 0.000 1.149 299 Y CB -0.485 37.695 38.460 -0.467 0.000 0.976 299 Y HN 0.041 nan 8.280 nan 0.000 0.505 300 R N -0.878 119.847 120.500 0.375 0.000 2.075 300 R HA -0.098 4.242 4.340 0.000 0.000 0.232 300 R C 2.218 178.658 176.300 0.232 0.000 1.126 300 R CA 1.781 58.090 56.100 0.348 0.000 0.963 300 R CB -0.661 29.788 30.300 0.249 0.000 0.858 300 R HN 0.249 nan 8.270 nan 0.000 0.435 301 T N 0.950 115.595 114.554 0.152 0.000 2.708 301 T HA -0.169 4.181 4.350 0.000 0.000 0.266 301 T C 1.387 176.091 174.700 0.006 0.000 1.037 301 T CA 1.360 63.430 62.100 -0.051 0.000 1.146 301 T CB -0.329 68.407 68.868 -0.220 0.000 0.865 301 T HN 0.154 nan 8.240 nan 0.000 0.435 302 F N 0.846 120.894 119.950 0.164 0.000 2.075 302 F HA -0.110 4.417 4.527 0.000 0.000 0.297 302 F C 1.965 177.724 175.800 -0.067 0.000 1.113 302 F CA 1.194 59.291 58.000 0.161 0.000 1.218 302 F CB -0.423 38.620 39.000 0.072 0.000 0.984 302 F HN 0.134 nan 8.300 nan 0.000 0.472 303 Y N -0.268 120.209 120.300 0.295 0.000 2.373 303 Y HA -0.090 4.460 4.550 -0.000 0.000 0.293 303 Y C 2.696 178.666 175.900 0.116 0.000 1.129 303 Y CA 1.232 59.442 58.100 0.185 0.000 1.226 303 Y CB -0.945 37.734 38.460 0.365 0.000 1.000 303 Y HN 0.007 nan 8.280 nan 0.000 0.549 304 S N -1.210 114.621 115.700 0.218 0.000 2.368 304 S HA -0.178 4.292 4.470 0.000 0.000 0.224 304 S C 2.192 176.917 174.600 0.208 0.000 1.029 304 S CA 1.273 59.584 58.200 0.186 0.000 0.988 304 S CB -0.700 62.565 63.200 0.108 0.000 0.838 304 S HN 0.521 nan 8.310 nan 0.000 0.462 305 C N 1.075 120.424 119.300 0.081 0.000 2.425 305 C HA 0.039 4.499 4.460 0.000 0.000 0.277 305 C C 2.500 177.512 174.990 0.037 0.000 1.280 305 C CA 0.356 59.436 59.018 0.104 0.000 1.744 305 C CB -1.276 26.496 27.740 0.053 0.000 1.989 305 C HN 0.503 nan 8.230 nan 0.000 0.491 306 L N 0.530 121.693 121.223 -0.101 0.000 2.046 306 L HA -0.139 4.201 4.340 0.000 0.000 0.208 306 L C 2.355 179.281 176.870 0.094 0.000 1.077 306 L CA 2.043 56.836 54.840 -0.079 0.000 0.747 306 L CB -1.347 40.603 42.059 -0.182 0.000 0.896 306 L HN 0.554 nan 8.230 nan 0.000 0.432 307 Y N 0.215 120.522 120.300 0.012 0.000 2.128 307 Y HA -0.245 4.305 4.550 0.000 0.000 0.284 307 Y C 2.411 178.295 175.900 -0.028 0.000 1.154 307 Y CA 1.774 59.837 58.100 -0.063 0.000 1.149 307 Y CB -0.321 37.962 38.460 -0.295 0.000 0.976 307 Y HN 0.086 nan 8.280 nan 0.000 0.505 308 R N 0.207 120.573 120.500 -0.223 0.000 2.237 308 R HA -0.031 4.309 4.340 0.000 0.000 0.219 308 R C 1.960 178.225 176.300 -0.059 0.000 1.080 308 R CA 1.072 57.016 56.100 -0.259 0.000 0.995 308 R CB -0.618 29.692 30.300 0.017 0.000 0.875 308 R HN 0.365 nan 8.270 nan 0.000 0.462 309 S N 0.546 116.243 115.700 -0.005 0.000 2.593 309 S HA 0.166 4.636 4.470 0.000 0.000 0.217 309 S C 1.201 175.801 174.600 0.000 0.000 0.966 309 S CA 0.255 58.488 58.200 0.056 0.000 0.914 309 S CB 0.232 63.479 63.200 0.078 0.000 0.776 309 S HN 0.196 nan 8.310 nan 0.000 0.523 310 L N 0.915 122.033 121.223 -0.176 0.000 3.218 310 L HA 0.425 4.765 4.340 0.000 0.000 0.279 310 L C 0.531 176.864 176.870 -0.895 0.000 1.287 310 L CA 0.130 54.600 54.840 -0.617 0.000 1.024 310 L CB 0.116 41.719 42.059 -0.760 0.000 1.409 310 L HN 0.220 nan 8.230 nan 0.000 0.580 311 L N -1.342 119.659 121.223 -0.371 0.000 2.624 311 L HA 0.352 4.692 4.340 0.000 0.000 0.222 311 L C -0.187 176.623 176.870 -0.100 0.000 1.046 311 L CA 0.357 55.019 54.840 -0.296 0.000 0.872 311 L CB 0.629 42.431 42.059 -0.428 0.000 1.190 311 L HN 0.060 nan 8.230 nan 0.000 0.487 312 F N 0.563 120.703 119.950 0.318 0.000 2.563 312 F HA 0.488 5.015 4.527 -0.000 0.000 0.316 312 F C -2.224 173.776 175.800 0.334 0.000 1.076 312 F CA -2.462 55.761 58.000 0.372 0.000 0.921 312 F CB 1.195 40.361 39.000 0.275 0.000 1.209 312 F HN -0.275 nan 8.300 nan 0.000 0.462 313 P HA 0.168 nan 4.420 nan 0.000 0.272 313 P C -1.014 176.691 177.300 0.675 0.000 1.223 313 P CA -0.503 62.963 63.100 0.610 0.000 0.784 313 P CB 0.889 32.919 31.700 0.550 0.000 0.923 314 R N 1.191 122.013 120.500 0.537 0.000 2.500 314 R HA 0.365 4.705 4.340 0.000 0.000 0.275 314 R C -0.088 176.418 176.300 0.342 0.000 1.051 314 R CA -0.872 55.470 56.100 0.405 0.000 1.088 314 R CB 0.580 30.958 30.300 0.130 0.000 1.063 314 R HN 0.284 nan 8.270 nan 0.000 0.511 315 K N 1.332 121.767 120.400 0.058 0.000 2.524 315 K HA -0.084 4.236 4.320 0.000 0.000 0.279 315 K C -0.493 176.067 176.600 -0.067 0.000 0.993 315 K CA 0.559 56.560 56.287 -0.477 0.000 1.030 315 K CB 0.249 32.463 32.500 -0.476 0.000 0.891 315 K HN 0.535 nan 8.250 nan 0.000 0.488 316 F N 3.377 123.202 119.950 -0.209 0.000 2.815 316 F HA 0.154 4.681 4.527 -0.000 0.000 0.323 316 F C -0.805 175.093 175.800 0.163 0.000 1.151 316 F CA -0.710 57.299 58.000 0.016 0.000 1.191 316 F CB 0.474 39.486 39.000 0.020 0.000 1.069 316 F HN 0.499 nan 8.300 nan 0.000 0.514 317 Y N -1.020 119.327 120.300 0.078 0.000 2.602 317 Y HA 0.848 5.398 4.550 0.000 0.000 0.330 317 Y C -0.608 175.356 175.900 0.108 0.000 1.114 317 Y CA -1.253 56.935 58.100 0.147 0.000 1.182 317 Y CB 0.875 39.449 38.460 0.190 0.000 1.305 317 Y HN 0.016 nan 8.280 nan 0.000 0.502 318 E N 0.872 121.231 120.200 0.265 0.000 2.416 318 E HA 0.468 4.818 4.350 0.000 0.000 0.273 318 E C -1.956 174.773 176.600 0.216 0.000 0.935 318 E CA -1.206 55.280 56.400 0.142 0.000 0.784 318 E CB 2.538 32.298 29.700 0.100 0.000 1.301 318 E HN 0.385 nan 8.360 nan 0.000 0.454 319 L N 2.612 123.927 121.223 0.152 0.000 2.282 319 L HA 0.247 4.587 4.340 0.000 0.000 0.288 319 L C -0.135 176.790 176.870 0.092 0.000 1.033 319 L CA -0.350 54.578 54.840 0.146 0.000 0.807 319 L CB 0.758 42.900 42.059 0.139 0.000 1.209 319 L HN 0.567 nan 8.230 nan 0.000 0.423 320 D N 2.281 122.725 120.400 0.072 0.000 2.447 320 D HA 0.232 4.872 4.640 0.000 0.000 0.265 320 D C 1.100 177.424 176.300 0.041 0.000 1.250 320 D CA 0.037 54.065 54.000 0.046 0.000 1.046 320 D CB 0.491 41.309 40.800 0.030 0.000 1.095 320 D HN 0.460 nan 8.370 nan 0.000 0.555 321 A N -0.359 122.478 122.820 0.029 0.000 2.024 321 A HA -0.208 4.112 4.320 0.000 0.000 0.220 321 A C 1.443 179.044 177.584 0.028 0.000 1.164 321 A CA 1.341 53.394 52.037 0.027 0.000 0.643 321 A CB -0.731 18.280 19.000 0.019 0.000 0.806 321 A HN 0.520 nan 8.150 nan 0.000 0.451 322 N N -1.165 117.551 118.700 0.027 0.000 2.251 322 N HA 0.265 5.005 4.740 0.000 0.000 0.217 322 N C 0.946 176.477 175.510 0.036 0.000 1.124 322 N CA 0.864 53.931 53.050 0.027 0.000 0.843 322 N CB 0.491 38.990 38.487 0.020 0.000 1.024 322 N HN 0.567 nan 8.380 nan 0.000 0.501 323 G N 0.260 109.088 108.800 0.047 0.000 2.148 323 G HA2 -0.251 3.709 3.960 0.000 0.000 0.254 323 G HA3 -0.251 3.709 3.960 0.000 0.000 0.254 323 G C -0.098 174.841 174.900 0.065 0.000 0.981 323 G CA -0.016 45.122 45.100 0.063 0.000 0.670 323 G HN 0.228 nan 8.290 nan 0.000 0.528 324 Q N 0.375 120.199 119.800 0.041 0.000 2.222 324 Q HA 0.492 4.832 4.340 0.000 0.000 0.252 324 Q C -2.356 173.648 176.000 0.007 0.000 0.926 324 Q CA -2.154 53.653 55.803 0.005 0.000 0.899 324 Q CB 1.795 30.522 28.738 -0.018 0.000 1.250 324 Q HN 0.318 nan 8.270 nan 0.000 0.441 325 P HA 0.275 nan 4.420 nan 0.000 0.276 325 P C -0.505 176.787 177.300 -0.013 0.000 1.230 325 P CA -0.052 63.011 63.100 -0.060 0.000 0.776 325 P CB 0.593 31.934 31.700 -0.597 0.000 0.888 326 I N 0.080 120.726 120.570 0.127 0.000 3.095 326 I HA 0.679 4.849 4.170 0.000 0.000 0.310 326 I C -0.862 175.400 176.117 0.241 0.000 1.196 326 I CA -1.084 60.274 61.300 0.097 0.000 0.985 326 I CB 2.739 40.756 38.000 0.029 0.000 1.250 326 I HN 0.413 nan 8.210 nan 0.000 0.446 327 H N 1.181 120.352 119.070 0.168 0.000 3.038 327 H HA 0.306 4.862 4.556 0.000 0.000 0.362 327 H C -2.160 173.314 175.328 0.244 0.000 1.167 327 H CA -0.774 55.413 56.048 0.233 0.000 1.197 327 H CB 1.145 31.090 29.762 0.305 0.000 1.840 327 H HN 0.822 nan 8.280 nan 0.000 0.540 328 Y N 2.450 122.895 120.300 0.241 0.000 2.526 328 Y HA 0.161 4.711 4.550 0.000 0.000 0.330 328 Y C 0.335 176.498 175.900 0.438 0.000 1.156 328 Y CA 0.217 58.465 58.100 0.247 0.000 1.419 328 Y CB 0.863 39.475 38.460 0.253 0.000 1.250 328 Y HN 0.669 nan 8.280 nan 0.000 0.540 329 S N 8.413 123.963 115.700 -0.249 0.000 2.439 329 S HA 0.275 4.745 4.470 0.000 0.000 0.282 329 S C -1.735 172.505 174.600 -0.600 0.000 1.170 329 S CA -1.492 56.628 58.200 -0.133 0.000 1.054 329 S CB 0.562 63.755 63.200 -0.013 0.000 0.956 329 S HN 0.671 nan 8.310 nan 0.000 0.490 330 P HA 0.064 nan 4.420 nan 0.000 0.245 330 P C -0.016 176.875 177.300 -0.683 0.000 1.212 330 P CA 0.449 63.199 63.100 -0.584 0.000 0.774 330 P CB -0.106 31.083 31.700 -0.852 0.000 0.999 331 Y N 1.243 121.409 120.300 -0.224 0.000 2.500 331 Y HA 0.075 4.625 4.550 0.000 0.000 0.284 331 Y C 1.879 177.731 175.900 -0.079 0.000 1.118 331 Y CA 1.018 59.027 58.100 -0.153 0.000 1.241 331 Y CB -0.458 37.922 38.460 -0.133 0.000 1.171 331 Y HN 0.094 nan 8.280 nan 0.000 0.540 332 N N -1.627 117.096 118.700 0.038 0.000 2.118 332 N HA 0.216 4.956 4.740 0.000 0.000 0.226 332 N C 1.231 176.719 175.510 -0.037 0.000 1.305 332 N CA 0.538 53.599 53.050 0.017 0.000 0.890 332 N CB 0.678 39.187 38.487 0.036 0.000 1.118 332 N HN 0.221 nan 8.380 nan 0.000 0.511 333 G N -0.093 108.602 108.800 -0.174 0.000 2.189 333 G HA2 -0.346 3.614 3.960 0.000 0.000 0.267 333 G HA3 -0.346 3.614 3.960 0.000 0.000 0.267 333 G C -0.220 174.653 174.900 -0.045 0.000 0.975 333 G CA 0.630 45.636 45.100 -0.156 0.000 0.644 333 G HN 0.529 nan 8.290 nan 0.000 0.537 334 Q N -0.750 119.008 119.800 -0.070 0.000 2.317 334 Q HA 0.597 4.937 4.340 0.000 0.000 0.229 334 Q C 0.000 175.990 176.000 -0.017 0.000 0.984 334 Q CA -0.574 55.224 55.803 -0.008 0.000 0.911 334 Q CB 1.978 30.707 28.738 -0.016 0.000 1.217 334 Q HN 0.159 nan 8.270 nan 0.000 0.501 335 V N 2.864 122.787 119.914 0.016 0.000 2.347 335 V HA 0.410 4.530 4.120 0.000 0.000 0.280 335 V C -0.335 175.690 176.094 -0.114 0.000 1.021 335 V CA -0.296 62.000 62.300 -0.006 0.000 0.847 335 V CB 0.572 32.427 31.823 0.053 0.000 0.990 335 V HN 0.515 nan 8.190 nan 0.000 0.444 336 L N 6.791 127.832 121.223 -0.304 0.000 2.350 336 L HA 0.635 4.975 4.340 0.000 0.000 0.260 336 L C -2.493 174.161 176.870 -0.360 0.000 1.015 336 L CA -2.045 52.609 54.840 -0.309 0.000 0.821 336 L CB 3.307 45.193 42.059 -0.289 0.000 1.370 336 L HN 0.375 nan 8.230 nan 0.000 0.416 337 P HA 0.355 nan 4.420 nan 0.000 0.274 337 P C -0.161 177.157 177.300 0.031 0.000 1.231 337 P CA 0.259 63.318 63.100 -0.070 0.000 0.790 337 P CB 1.155 32.832 31.700 -0.038 0.000 0.951 338 G N 0.215 109.027 108.800 0.021 0.000 2.555 338 G HA2 -0.067 3.893 3.960 0.000 0.000 0.686 338 G HA3 -0.067 3.893 3.960 0.000 0.000 0.686 338 G C -1.148 173.770 174.900 0.029 0.000 1.275 338 G CA -0.964 44.127 45.100 -0.015 0.000 0.871 338 G HN 0.270 nan 8.290 nan 0.000 0.603 342 T N -0.876 113.884 114.554 0.344 0.000 2.648 342 T HA 0.489 4.839 4.350 0.000 0.000 0.304 342 T C -2.040 172.836 174.700 0.293 0.000 1.312 342 T CA -0.272 61.927 62.100 0.165 0.000 1.023 342 T CB 1.174 69.908 68.868 -0.223 0.000 1.612 342 T HN 0.674 nan 8.240 nan 0.000 0.487 343 D N 0.795 121.350 120.400 0.258 0.000 2.760 343 D HA -0.090 4.550 4.640 0.000 0.000 0.244 343 D C -0.513 175.981 176.300 0.323 0.000 1.096 343 D CA 1.378 55.629 54.000 0.418 0.000 0.716 343 D CB -1.439 39.720 40.800 0.598 0.000 1.075 343 D HN 0.594 nan 8.370 nan 0.000 0.434 344 T N -1.268 113.291 114.554 0.008 0.000 2.894 344 T HA 0.628 4.978 4.350 0.000 0.000 0.309 344 T C -0.516 173.482 174.700 -1.170 0.000 1.208 344 T CA 0.008 61.886 62.100 -0.371 0.000 1.016 344 T CB 1.828 70.746 68.868 0.084 0.000 1.192 344 T HN 0.177 nan 8.240 nan 0.000 0.491 345 G N 2.446 110.279 108.800 -1.613 0.000 2.468 345 G HA2 0.540 4.500 3.960 0.000 0.000 0.315 345 G HA3 0.540 4.500 3.960 0.000 0.000 0.315 345 G C 0.435 175.085 174.900 -0.417 0.000 1.203 345 G CA -0.552 43.479 45.100 -1.782 0.000 0.962 345 G HN 0.591 nan 8.290 nan 0.000 0.476 346 F N 1.076 120.929 119.950 -0.161 0.000 2.216 346 F HA 0.027 4.554 4.527 0.000 0.000 0.300 346 F C 2.098 178.074 175.800 0.295 0.000 1.085 346 F CA 0.076 58.113 58.000 0.062 0.000 1.326 346 F CB -0.519 38.492 39.000 0.019 0.000 1.027 346 F HN 0.749 nan 8.300 nan 0.000 0.497 347 W N 1.752 123.237 121.300 0.308 0.000 2.308 347 W HA -0.252 4.408 4.660 0.000 0.000 0.301 347 W C 1.936 178.619 176.519 0.273 0.000 1.220 347 W CA 2.141 59.712 57.345 0.376 0.000 1.240 347 W CB -0.231 29.422 29.460 0.322 0.000 1.142 347 W HN -0.062 nan 8.180 nan 0.000 0.521 348 D N -1.207 119.366 120.400 0.289 0.000 2.146 348 D HA -0.132 4.508 4.640 0.000 0.000 0.209 348 D C 2.194 178.478 176.300 -0.028 0.000 0.973 348 D CA 2.626 56.653 54.000 0.045 0.000 0.860 348 D CB -0.919 39.992 40.800 0.185 0.000 1.015 348 D HN 0.246 nan 8.370 nan 0.000 0.465 349 T N -0.709 113.944 114.554 0.166 0.000 3.113 349 T HA -0.027 4.323 4.350 0.000 0.000 0.256 349 T C 1.953 176.839 174.700 0.311 0.000 1.131 349 T CA -0.086 62.182 62.100 0.281 0.000 1.074 349 T CB -0.748 68.418 68.868 0.498 0.000 0.944 349 T HN 0.229 nan 8.240 nan 0.000 0.516 350 F N 2.280 122.301 119.950 0.119 0.000 2.234 350 F HA 0.139 4.666 4.527 0.000 0.000 0.299 350 F C 2.290 178.073 175.800 -0.029 0.000 1.087 350 F CA 0.187 58.177 58.000 -0.016 0.000 1.340 350 F CB -0.413 38.530 39.000 -0.094 0.000 1.031 350 F HN -0.039 nan 8.300 nan 0.000 0.500 351 R N 0.426 120.414 120.500 -0.855 0.000 2.070 351 R HA -0.135 4.205 4.340 0.000 0.000 0.233 351 R C 2.063 178.197 176.300 -0.276 0.000 1.137 351 R CA 2.143 57.801 56.100 -0.736 0.000 0.945 351 R CB -0.902 29.010 30.300 -0.647 0.000 0.845 351 R HN 0.669 nan 8.270 nan 0.000 0.430 352 C N -2.645 116.606 119.300 -0.082 0.000 4.259 352 C HA 0.350 4.810 4.460 0.000 0.000 0.404 352 C C 1.959 177.106 174.990 0.261 0.000 1.673 352 C CA -0.849 58.157 59.018 -0.020 0.000 2.002 352 C CB -0.543 27.062 27.740 -0.225 0.000 3.094 352 C HN 0.359 nan 8.230 nan 0.000 0.681 353 L N 1.043 122.412 121.223 0.243 0.000 2.005 353 L HA 0.107 4.447 4.340 0.000 0.000 0.207 353 L C 2.225 179.210 176.870 0.192 0.000 1.072 353 L CA 2.287 57.267 54.840 0.234 0.000 0.744 353 L CB -1.120 41.060 42.059 0.202 0.000 0.895 353 L HN 0.379 nan 8.230 nan 0.000 0.433 354 F N 0.578 120.627 119.950 0.165 0.000 2.146 354 F HA -0.087 4.440 4.527 0.000 0.000 0.298 354 F C -0.233 175.664 175.800 0.162 0.000 1.096 354 F CA 1.340 59.419 58.000 0.131 0.000 1.275 354 F CB -1.753 37.272 39.000 0.042 0.000 1.008 354 F HN 0.200 nan 8.300 nan 0.000 0.480 355 P HA -0.183 nan 4.420 nan 0.000 0.218 355 P C 1.838 179.443 177.300 0.508 0.000 1.148 355 P CA 1.068 64.364 63.100 0.327 0.000 0.822 355 P CB -0.025 31.781 31.700 0.176 0.000 0.784 356 L N -0.864 120.681 121.223 0.537 0.000 2.083 356 L HA -0.144 4.196 4.340 0.000 0.000 0.209 356 L C 2.053 179.120 176.870 0.328 0.000 1.083 356 L CA 1.781 56.826 54.840 0.341 0.000 0.752 356 L CB -1.292 40.859 42.059 0.153 0.000 0.899 356 L HN -0.112 nan 8.230 nan 0.000 0.433 357 L N -0.779 120.633 121.223 0.315 0.000 2.056 357 L HA -0.205 4.135 4.340 0.000 0.000 0.207 357 L C 2.111 179.156 176.870 0.291 0.000 1.078 357 L CA 1.801 56.834 54.840 0.321 0.000 0.749 357 L CB -0.851 41.285 42.059 0.128 0.000 0.901 357 L HN 0.381 nan 8.230 nan 0.000 0.433 358 N N -0.357 118.513 118.700 0.283 0.000 2.289 358 N HA -0.097 4.643 4.740 0.000 0.000 0.184 358 N C 0.647 176.416 175.510 0.433 0.000 1.016 358 N CA 0.145 53.362 53.050 0.278 0.000 0.872 358 N CB 0.094 38.689 38.487 0.180 0.000 0.973 358 N HN 0.081 nan 8.380 nan 0.000 0.433 362 P HA -0.165 nan 4.420 nan 0.000 0.220 362 P C 1.632 178.957 177.300 0.042 0.000 1.148 362 P CA 2.050 65.228 63.100 0.130 0.000 0.803 362 P CB 0.236 32.048 31.700 0.186 0.000 0.782 363 S N -0.695 115.025 115.700 0.034 0.000 2.399 363 S HA -0.098 4.372 4.470 0.000 0.000 0.231 363 S C 2.011 176.550 174.600 -0.103 0.000 1.022 363 S CA 1.294 59.483 58.200 -0.017 0.000 0.983 363 S CB -1.695 61.514 63.200 0.014 0.000 0.803 363 S HN -0.005 nan 8.310 nan 0.000 0.480 364 V N 2.656 122.479 119.914 -0.152 0.000 2.407 364 V HA -0.054 4.066 4.120 0.000 0.000 0.245 364 V C 2.714 178.566 176.094 -0.404 0.000 1.041 364 V CA 1.855 63.934 62.300 -0.368 0.000 1.040 364 V CB -1.157 30.230 31.823 -0.726 0.000 0.671 364 V HN 0.516 nan 8.190 nan 0.000 0.455 365 N N 0.687 119.231 118.700 -0.260 0.000 2.309 365 N HA -0.179 4.561 4.740 0.000 0.000 0.182 365 N C 1.688 177.092 175.510 -0.177 0.000 1.018 365 N CA 1.203 54.130 53.050 -0.205 0.000 0.876 365 N CB -0.213 38.256 38.487 -0.029 0.000 0.972 365 N HN 0.414 nan 8.380 nan 0.000 0.434 366 K N 1.042 121.354 120.400 -0.147 0.000 2.063 366 K HA -0.084 4.236 4.320 0.000 0.000 0.208 366 K C 0.348 176.831 176.600 -0.195 0.000 1.048 366 K CA 1.083 57.296 56.287 -0.124 0.000 0.928 366 K CB -0.246 32.203 32.500 -0.085 0.000 0.713 366 K HN 0.339 nan 8.250 nan 0.000 0.442 370 E N 1.203 121.457 120.200 0.090 0.000 2.110 370 E HA -0.055 4.295 4.350 0.000 0.000 0.193 370 E C 1.810 178.542 176.600 0.221 0.000 0.988 370 E CA 1.421 57.927 56.400 0.177 0.000 0.804 370 E CB -0.125 29.732 29.700 0.263 0.000 0.745 370 E HN 0.462 nan 8.360 nan 0.000 0.458 371 G N 1.575 110.527 108.800 0.254 0.000 2.440 371 G HA2 -0.240 3.720 3.960 0.000 0.000 0.218 371 G HA3 -0.240 3.720 3.960 0.000 0.000 0.218 371 G C 1.744 176.785 174.900 0.235 0.000 1.154 371 G CA 0.659 45.926 45.100 0.280 0.000 0.767 371 G HN 0.176 nan 8.290 nan 0.000 0.552 372 L N 0.352 121.718 121.223 0.239 0.000 2.056 372 L HA -0.047 4.293 4.340 0.000 0.000 0.207 372 L C 2.842 179.968 176.870 0.426 0.000 1.078 372 L CA 0.344 55.373 54.840 0.316 0.000 0.749 372 L CB -0.427 41.753 42.059 0.203 0.000 0.901 372 L HN 0.118 nan 8.230 nan 0.000 0.433 373 I N 0.464 121.245 120.570 0.352 0.000 2.163 373 I HA -0.317 3.853 4.170 0.000 0.000 0.243 373 I C 2.074 178.313 176.117 0.204 0.000 1.085 373 I CA 1.850 63.343 61.300 0.322 0.000 1.347 373 I CB -1.383 36.752 38.000 0.225 0.000 1.044 373 I HN 0.390 nan 8.210 nan 0.000 0.408 374 N N -0.040 118.761 118.700 0.169 0.000 2.149 374 N HA -0.158 4.582 4.740 0.000 0.000 0.188 374 N C 1.679 177.217 175.510 0.046 0.000 1.019 374 N CA 1.777 54.902 53.050 0.124 0.000 0.857 374 N CB -0.092 38.480 38.487 0.142 0.000 0.997 374 N HN 0.341 nan 8.380 nan 0.000 0.426 375 T N -0.164 114.398 114.554 0.014 0.000 2.746 375 T HA -0.192 4.158 4.350 0.000 0.000 0.267 375 T C 1.568 176.115 174.700 -0.254 0.000 1.039 375 T CA 1.022 62.960 62.100 -0.269 0.000 1.142 375 T CB -0.405 68.317 68.868 -0.244 0.000 0.866 375 T HN 0.342 nan 8.240 nan 0.000 0.444 376 Y N 1.666 121.800 120.300 -0.277 0.000 2.200 376 Y HA 0.007 4.557 4.550 0.000 0.000 0.290 376 Y C 1.935 177.643 175.900 -0.321 0.000 1.137 376 Y CA 0.972 58.795 58.100 -0.461 0.000 1.163 376 Y CB -0.523 37.372 38.460 -0.942 0.000 0.988 376 Y HN 0.127 nan 8.280 nan 0.000 0.518 377 L N -0.127 120.939 121.223 -0.262 0.000 2.141 377 L HA -0.178 4.162 4.340 0.000 0.000 0.209 377 L C 2.062 178.789 176.870 -0.238 0.000 1.094 377 L CA 1.755 56.424 54.840 -0.286 0.000 0.763 377 L CB -0.408 41.602 42.059 -0.083 0.000 0.908 377 L HN 0.256 nan 8.230 nan 0.000 0.437 378 E N -0.907 119.202 120.200 -0.152 0.000 2.318 378 E HA -0.078 4.272 4.350 0.000 0.000 0.193 378 E C 1.962 178.530 176.600 -0.054 0.000 0.998 378 E CA 1.037 57.401 56.400 -0.061 0.000 0.859 378 E CB 0.264 30.001 29.700 0.061 0.000 0.812 378 E HN 0.428 nan 8.360 nan 0.000 0.492 379 S N -1.878 113.747 115.700 -0.125 0.000 2.604 379 S HA 0.304 4.774 4.470 0.000 0.000 0.235 379 S C 1.578 176.213 174.600 0.058 0.000 1.043 379 S CA 0.372 58.606 58.200 0.057 0.000 0.997 379 S CB 1.065 64.339 63.200 0.124 0.000 0.956 379 S HN 0.285 nan 8.310 nan 0.000 0.535 380 G N 0.424 109.054 108.800 -0.283 0.000 2.217 380 G HA2 -0.189 3.771 3.960 0.000 0.000 0.246 380 G HA3 -0.189 3.771 3.960 0.000 0.000 0.246 380 G C -0.135 174.383 174.900 -0.638 0.000 0.990 380 G CA 0.301 45.070 45.100 -0.551 0.000 0.627 380 G HN 0.538 nan 8.290 nan 0.000 0.522 381 F N -0.503 119.385 119.950 -0.103 0.000 2.588 381 F HA 0.743 5.270 4.527 0.000 0.000 0.310 381 F C 0.164 176.026 175.800 0.103 0.000 1.082 381 F CA -1.454 56.609 58.000 0.105 0.000 0.929 381 F CB 1.122 40.159 39.000 0.061 0.000 1.254 381 F HN -0.055 nan 8.300 nan 0.000 0.455 382 F N 3.458 123.649 119.950 0.401 0.000 2.496 382 F HA 0.276 4.803 4.527 -0.000 0.000 0.344 382 F C -1.760 174.233 175.800 0.321 0.000 1.155 382 F CA -1.808 56.351 58.000 0.266 0.000 1.302 382 F CB -0.180 38.901 39.000 0.136 0.000 1.159 382 F HN 0.123 nan 8.300 nan 0.000 0.595 383 P HA 0.160 nan 4.420 nan 0.000 0.276 383 P C -0.390 177.055 177.300 0.242 0.000 1.252 383 P CA -0.136 63.206 63.100 0.404 0.000 0.802 383 P CB 1.576 33.421 31.700 0.242 0.000 1.035 384 E N -0.038 120.239 120.200 0.127 0.000 2.419 384 E HA 0.093 4.443 4.350 0.000 0.000 0.197 384 E C -0.230 176.280 176.600 -0.149 0.000 0.920 384 E CA 0.747 57.191 56.400 0.073 0.000 1.085 384 E CB -0.042 29.785 29.700 0.211 0.000 1.084 384 E HN 0.480 nan 8.360 nan 0.000 0.490 385 W N 0.873 122.155 121.300 -0.030 0.000 2.417 385 W HA 0.583 5.243 4.660 0.000 0.000 0.315 385 W C -0.861 175.644 176.519 -0.023 0.000 1.045 385 W CA -0.381 56.940 57.345 -0.040 0.000 1.221 385 W CB 1.665 31.132 29.460 0.011 0.000 1.309 385 W HN -0.001 nan 8.180 nan 0.000 0.453 386 A N 3.149 126.179 122.820 0.350 0.000 2.359 386 A HA 0.704 5.024 4.320 0.000 0.000 0.303 386 A C -0.839 176.883 177.584 0.230 0.000 1.066 386 A CA -0.537 51.616 52.037 0.194 0.000 0.730 386 A CB 1.807 20.851 19.000 0.072 0.000 1.211 386 A HN 0.323 nan 8.150 nan 0.000 0.439 387 S N 3.928 119.648 115.700 0.033 0.000 2.441 387 S HA 0.453 4.923 4.470 0.000 0.000 0.187 387 S C -2.482 171.886 174.600 -0.386 0.000 0.917 387 S CA -0.499 57.681 58.200 -0.034 0.000 1.078 387 S CB 1.125 64.434 63.200 0.181 0.000 1.379 387 S HN 0.475 nan 8.310 nan 0.000 0.399 388 P HA 0.221 nan 4.420 nan 0.000 0.226 388 P C 1.023 177.835 177.300 -0.813 0.000 1.161 388 P CA 0.520 63.098 63.100 -0.871 0.000 0.804 388 P CB -0.017 30.875 31.700 -1.347 0.000 0.829 389 G N -0.351 107.975 108.800 -0.789 0.000 2.532 389 G HA2 0.171 4.131 3.960 0.000 0.000 0.291 389 G HA3 0.171 4.131 3.960 0.000 0.000 0.291 389 G C -0.495 174.193 174.900 -0.354 0.000 1.349 389 G CA -0.403 44.167 45.100 -0.884 0.000 1.038 389 G HN 0.113 nan 8.290 nan 0.000 0.518 390 H N 0.807 119.857 119.070 -0.032 0.000 3.004 390 H HA 0.182 4.738 4.556 0.000 0.000 0.316 390 H C 0.314 175.581 175.328 -0.102 0.000 1.014 390 H CA 0.507 56.543 56.048 -0.019 0.000 1.454 390 H CB 0.478 30.152 29.762 -0.146 0.000 1.472 390 H HN 0.125 nan 8.280 nan 0.000 0.571 391 R N 1.531 122.080 120.500 0.081 0.000 2.670 391 R HA 0.296 4.636 4.340 0.000 0.000 0.289 391 R C 0.328 176.624 176.300 -0.007 0.000 0.965 391 R CA -0.967 55.127 56.100 -0.010 0.000 0.899 391 R CB 2.064 32.328 30.300 -0.059 0.000 1.173 391 R HN 0.774 nan 8.270 nan 0.000 0.456 392 G N 0.925 109.692 108.800 -0.055 0.000 2.444 392 G HA2 0.367 4.327 3.960 0.000 0.000 0.303 392 G HA3 0.367 4.327 3.960 0.000 0.000 0.303 392 G C -0.197 174.655 174.900 -0.080 0.000 1.032 392 G CA -0.026 45.046 45.100 -0.045 0.000 1.137 392 G HN 0.543 nan 8.290 nan 0.000 0.430 396 G N 0.797 109.764 108.800 0.279 0.000 2.661 396 G HA2 -0.068 3.892 3.960 0.000 0.000 0.685 396 G HA3 -0.068 3.892 3.960 0.000 0.000 0.685 396 G C -0.332 174.811 174.900 0.406 0.000 1.298 396 G CA 0.157 45.474 45.100 0.362 0.000 0.855 396 G HN 2.124 nan 8.290 nan 0.000 0.560 397 N N 0.162 119.077 118.700 0.358 0.000 2.541 397 N HA 0.091 4.831 4.740 0.000 0.000 0.297 397 N C 0.924 176.463 175.510 0.048 0.000 1.503 397 N CA -0.334 52.827 53.050 0.185 0.000 0.919 397 N CB -0.212 38.305 38.487 0.051 0.000 1.305 397 N HN 0.442 nan 8.380 nan 0.000 0.501 398 N N 0.340 119.079 118.700 0.066 0.000 2.515 398 N HA -0.105 4.635 4.740 0.000 0.000 0.185 398 N C 1.796 177.162 175.510 -0.239 0.000 1.109 398 N CA 0.481 53.425 53.050 -0.177 0.000 0.903 398 N CB 0.198 38.538 38.487 -0.245 0.000 0.969 398 N HN 0.434 nan 8.380 nan 0.000 0.450 399 S N 0.964 116.622 115.700 -0.070 0.000 2.392 399 S HA -0.200 4.270 4.470 0.000 0.000 0.232 399 S C 2.157 176.472 174.600 -0.475 0.000 1.041 399 S CA 1.147 59.156 58.200 -0.319 0.000 1.026 399 S CB -0.399 62.825 63.200 0.039 0.000 0.845 399 S HN 0.347 nan 8.310 nan 0.000 0.465 400 A N 1.502 124.105 122.820 -0.361 0.000 1.908 400 A HA -0.061 4.259 4.320 0.000 0.000 0.218 400 A C 2.485 179.792 177.584 -0.462 0.000 1.181 400 A CA 2.047 53.833 52.037 -0.417 0.000 0.627 400 A CB -1.420 17.361 19.000 -0.364 0.000 0.818 400 A HN 0.622 nan 8.150 nan 0.000 0.445 401 S N -0.458 114.953 115.700 -0.481 0.000 2.356 401 S HA -0.126 4.344 4.470 0.000 0.000 0.223 401 S C 1.956 176.349 174.600 -0.345 0.000 1.032 401 S CA 1.399 59.356 58.200 -0.404 0.000 1.005 401 S CB -0.461 62.519 63.200 -0.367 0.000 0.867 401 S HN 0.385 nan 8.310 nan 0.000 0.449 402 I N 1.745 122.014 120.570 -0.501 0.000 2.118 402 I HA -0.183 3.987 4.170 0.000 0.000 0.241 402 I C 2.386 178.218 176.117 -0.475 0.000 1.070 402 I CA 1.448 62.373 61.300 -0.625 0.000 1.327 402 I CB -1.612 35.645 38.000 -1.238 0.000 1.034 402 I HN 0.355 nan 8.210 nan 0.000 0.405 403 L N -0.190 120.718 121.223 -0.524 0.000 2.056 403 L HA -0.147 4.193 4.340 0.000 0.000 0.207 403 L C 2.597 179.293 176.870 -0.290 0.000 1.078 403 L CA 0.748 55.327 54.840 -0.436 0.000 0.749 403 L CB -0.550 41.151 42.059 -0.598 0.000 0.901 403 L HN 0.015 nan 8.230 nan 0.000 0.433 404 V N -0.513 119.215 119.914 -0.310 0.000 2.488 404 V HA -0.239 3.881 4.120 0.000 0.000 0.246 404 V C 2.094 178.090 176.094 -0.163 0.000 1.046 404 V CA 1.799 63.949 62.300 -0.249 0.000 1.053 404 V CB -0.337 31.284 31.823 -0.337 0.000 0.679 404 V HN 0.433 nan 8.190 nan 0.000 0.458 405 D N 0.530 120.831 120.400 -0.164 0.000 2.144 405 D HA -0.155 4.485 4.640 0.000 0.000 0.199 405 D C 2.111 178.348 176.300 -0.105 0.000 0.984 405 D CA 1.563 55.494 54.000 -0.115 0.000 0.834 405 D CB -0.069 40.688 40.800 -0.072 0.000 0.955 405 D HN 0.365 nan 8.370 nan 0.000 0.465 406 A N -0.668 122.097 122.820 -0.092 0.000 1.858 406 A HA -0.089 4.231 4.320 0.000 0.000 0.216 406 A C 1.290 178.834 177.584 -0.066 0.000 1.190 406 A CA 0.892 52.890 52.037 -0.065 0.000 0.617 406 A CB -1.157 17.806 19.000 -0.062 0.000 0.827 406 A HN 0.439 nan 8.150 nan 0.000 0.443 410 G N 0.835 109.525 108.800 -0.183 0.000 2.148 410 G HA2 -0.252 3.708 3.960 0.000 0.000 0.254 410 G HA3 -0.252 3.708 3.960 0.000 0.000 0.254 410 G C 0.009 174.832 174.900 -0.128 0.000 0.981 410 G CA 0.322 45.331 45.100 -0.152 0.000 0.670 410 G HN 0.111 nan 8.290 nan 0.000 0.528 411 V N 1.446 121.283 119.914 -0.129 0.000 2.258 411 V HA 0.359 4.479 4.120 0.000 0.000 0.258 411 V C 0.496 176.509 176.094 -0.134 0.000 1.121 411 V CA -0.083 62.163 62.300 -0.089 0.000 0.942 411 V CB 0.725 32.528 31.823 -0.034 0.000 1.170 411 V HN 0.316 nan 8.190 nan 0.000 0.487 412 K N 3.490 123.793 120.400 -0.163 0.000 2.265 412 K HA 0.554 4.874 4.320 0.000 0.000 0.267 412 K C -0.102 176.486 176.600 -0.021 0.000 0.994 412 K CA -0.644 55.537 56.287 -0.176 0.000 0.860 412 K CB 2.290 34.584 32.500 -0.343 0.000 1.099 412 K HN 0.529 nan 8.250 nan 0.000 0.448 413 V N -0.418 119.533 119.914 0.060 0.000 3.237 413 V HA 0.014 4.134 4.120 0.000 0.000 0.305 413 V C 0.643 176.783 176.094 0.078 0.000 1.096 413 V CA -0.055 62.289 62.300 0.072 0.000 1.130 413 V CB 0.694 32.571 31.823 0.091 0.000 1.048 413 V HN 0.662 nan 8.190 nan 0.000 0.484 414 D N 0.307 120.752 120.400 0.075 0.000 2.224 414 D HA -0.011 4.629 4.640 0.000 0.000 0.205 414 D C 0.600 176.941 176.300 0.068 0.000 0.965 414 D CA 1.565 55.605 54.000 0.066 0.000 0.852 414 D CB -0.026 40.813 40.800 0.066 0.000 0.947 414 D HN 0.850 nan 8.370 nan 0.000 0.494 415 D N 0.075 120.522 120.400 0.078 0.000 2.460 415 D HA 0.168 4.808 4.640 0.000 0.000 0.268 415 D C 1.181 177.524 176.300 0.072 0.000 1.153 415 D CA -0.311 53.731 54.000 0.070 0.000 0.929 415 D CB -0.006 40.838 40.800 0.073 0.000 1.015 415 D HN -0.005 nan 8.370 nan 0.000 0.502 416 I N 1.506 122.116 120.570 0.067 0.000 2.394 416 I HA -0.174 3.996 4.170 0.000 0.000 0.251 416 I C 2.426 178.553 176.117 0.018 0.000 1.136 416 I CA 0.556 61.884 61.300 0.046 0.000 1.425 416 I CB 0.046 38.081 38.000 0.058 0.000 1.079 416 I HN 0.258 nan 8.210 nan 0.000 0.425 417 K N 0.916 121.329 120.400 0.021 0.000 2.032 417 K HA -0.197 4.123 4.320 0.000 0.000 0.209 417 K C 2.065 178.690 176.600 0.041 0.000 1.048 417 K CA 2.077 58.379 56.287 0.024 0.000 0.927 417 K CB -0.107 32.404 32.500 0.018 0.000 0.712 417 K HN 0.197 nan 8.250 nan 0.000 0.441 418 T N 1.952 116.532 114.554 0.043 0.000 2.821 418 T HA -0.118 4.232 4.350 0.000 0.000 0.267 418 T C 1.654 176.338 174.700 -0.027 0.000 1.046 418 T CA 1.005 63.128 62.100 0.038 0.000 1.139 418 T CB -0.177 68.745 68.868 0.089 0.000 0.871 418 T HN 0.194 nan 8.240 nan 0.000 0.454 419 L N 0.520 121.768 121.223 0.042 0.000 1.971 419 L HA -0.155 4.185 4.340 0.000 0.000 0.215 419 L C 2.099 178.957 176.870 -0.021 0.000 1.072 419 L CA 1.941 56.819 54.840 0.063 0.000 0.758 419 L CB -0.964 41.104 42.059 0.015 0.000 0.889 419 L HN 0.270 nan 8.230 nan 0.000 0.433 420 Y N 0.474 120.683 120.300 -0.151 0.000 2.200 420 Y HA -0.208 4.342 4.550 0.000 0.000 0.290 420 Y C 2.499 178.298 175.900 -0.168 0.000 1.137 420 Y CA 2.104 60.090 58.100 -0.190 0.000 1.163 420 Y CB -0.210 38.133 38.460 -0.195 0.000 0.988 420 Y HN 0.408 nan 8.280 nan 0.000 0.518 421 E N -0.743 119.406 120.200 -0.085 0.000 2.070 421 E HA -0.233 4.117 4.350 0.000 0.000 0.197 421 E C 2.399 178.795 176.600 -0.339 0.000 1.004 421 E CA 1.139 57.452 56.400 -0.144 0.000 0.805 421 E CB -0.614 29.064 29.700 -0.037 0.000 0.744 421 E HN 0.632 nan 8.360 nan 0.000 0.451 422 G N 1.079 109.478 108.800 -0.669 0.000 2.418 422 G HA2 -0.237 3.723 3.960 0.000 0.000 0.217 422 G HA3 -0.237 3.723 3.960 0.000 0.000 0.217 422 G C 1.577 176.264 174.900 -0.354 0.000 1.158 422 G CA 0.490 44.836 45.100 -1.257 0.000 0.771 422 G HN 0.077 nan 8.290 nan 0.000 0.545 423 L N 0.365 121.481 121.223 -0.178 0.000 2.017 423 L HA -0.092 4.248 4.340 0.000 0.000 0.208 423 L C 2.809 179.492 176.870 -0.313 0.000 1.073 423 L CA 0.633 55.325 54.840 -0.247 0.000 0.745 423 L CB -0.342 41.441 42.059 -0.461 0.000 0.894 423 L HN 0.115 nan 8.230 nan 0.000 0.432 424 I N -0.714 119.603 120.570 -0.421 0.000 2.286 424 I HA -0.324 3.846 4.170 0.000 0.000 0.248 424 I C 2.559 178.592 176.117 -0.140 0.000 1.115 424 I CA 1.575 62.715 61.300 -0.266 0.000 1.392 424 I CB -1.604 36.247 38.000 -0.248 0.000 1.065 424 I HN 0.450 nan 8.210 nan 0.000 0.418 425 H N 1.411 120.340 119.070 -0.236 0.000 2.387 425 H HA -0.118 4.438 4.556 0.000 0.000 0.299 425 H C 2.121 177.314 175.328 -0.225 0.000 1.090 425 H CA 1.800 57.713 56.048 -0.225 0.000 1.332 425 H CB -0.044 29.592 29.762 -0.209 0.000 1.386 425 H HN 0.301 nan 8.280 nan 0.000 0.516 426 G N -0.091 108.656 108.800 -0.087 0.000 2.448 426 G HA2 -0.276 3.684 3.960 0.000 0.000 0.219 426 G HA3 -0.276 3.684 3.960 0.000 0.000 0.219 426 G C 1.882 176.674 174.900 -0.180 0.000 1.127 426 G CA 1.428 46.498 45.100 -0.049 0.000 0.766 426 G HN 0.619 nan 8.290 nan 0.000 0.552 427 T N -0.662 113.778 114.554 -0.189 0.000 3.035 427 T HA 0.009 4.359 4.350 0.000 0.000 0.268 427 T C 1.523 176.061 174.700 -0.269 0.000 1.109 427 T CA 1.527 63.529 62.100 -0.162 0.000 1.119 427 T CB -0.123 68.763 68.868 0.030 0.000 0.900 427 T HN 0.614 nan 8.240 nan 0.000 0.503 428 E N 0.001 119.911 120.200 -0.483 0.000 2.876 428 E HA 0.306 4.656 4.350 0.000 0.000 0.208 428 E C -0.462 175.335 176.600 -1.337 0.000 0.981 428 E CA -0.762 55.133 56.400 -0.842 0.000 1.174 428 E CB 0.315 29.785 29.700 -0.383 0.000 1.047 428 E HN 0.303 nan 8.360 nan 0.000 0.477 429 N N 0.689 118.759 118.700 -1.049 0.000 2.396 429 N HA 0.335 5.075 4.740 0.000 0.000 0.275 429 N C -1.895 173.544 175.510 -0.119 0.000 1.218 429 N CA -0.580 52.097 53.050 -0.622 0.000 0.812 429 N CB 2.989 41.133 38.487 -0.572 0.000 1.592 429 N HN -0.011 nan 8.380 nan 0.000 0.480 430 V N 0.896 120.882 119.914 0.119 0.000 2.680 430 V HA 0.271 4.391 4.120 0.000 0.000 0.309 430 V C -0.550 175.543 176.094 -0.001 0.000 1.052 430 V CA -0.534 61.838 62.300 0.119 0.000 0.908 430 V CB 1.468 33.387 31.823 0.160 0.000 1.001 430 V HN 0.805 nan 8.190 nan 0.000 0.431 431 H N 8.487 127.232 119.070 -0.541 0.000 2.964 431 H HA 0.261 4.817 4.556 0.000 0.000 0.328 431 H C -1.604 173.603 175.328 -0.200 0.000 1.030 431 H CA -0.541 55.108 56.048 -0.665 0.000 1.445 431 H CB 1.582 30.770 29.762 -0.957 0.000 1.449 431 H HN 0.497 nan 8.280 nan 0.000 0.581 432 P HA -0.125 nan 4.420 nan 0.000 0.223 432 P C 0.255 177.588 177.300 0.055 0.000 1.151 432 P CA 1.050 64.106 63.100 -0.074 0.000 0.787 432 P CB 0.543 32.177 31.700 -0.109 0.000 0.788 433 E N -0.876 119.484 120.200 0.267 0.000 2.413 433 E HA 0.130 4.480 4.350 0.000 0.000 0.203 433 E C 0.341 177.023 176.600 0.137 0.000 0.957 433 E CA 0.280 56.809 56.400 0.216 0.000 0.950 433 E CB 0.624 30.460 29.700 0.226 0.000 0.957 433 E HN 0.100 nan 8.360 nan 0.000 0.497 434 V N 2.936 122.931 119.914 0.134 0.000 2.357 434 V HA 0.077 4.197 4.120 0.000 0.000 0.281 434 V C 1.156 177.214 176.094 -0.060 0.000 1.015 434 V CA -0.068 62.184 62.300 -0.080 0.000 0.827 434 V CB 1.349 32.986 31.823 -0.309 0.000 1.018 434 V HN 0.143 nan 8.190 nan 0.000 0.432 435 S N 2.349 118.043 115.700 -0.011 0.000 2.447 435 S HA -0.114 4.356 4.470 0.000 0.000 0.233 435 S C 1.725 176.337 174.600 0.020 0.000 1.006 435 S CA 1.109 59.317 58.200 0.013 0.000 0.957 435 S CB -0.171 63.047 63.200 0.029 0.000 0.773 435 S HN 0.882 nan 8.310 nan 0.000 0.507 436 S N 0.215 115.921 115.700 0.009 0.000 2.603 436 S HA 0.162 4.632 4.470 0.000 0.000 0.220 436 S C 0.387 175.011 174.600 0.040 0.000 0.967 436 S CA -0.302 57.930 58.200 0.054 0.000 0.920 436 S CB -0.457 62.791 63.200 0.080 0.000 0.773 436 S HN 0.400 nan 8.310 nan 0.000 0.529 437 T N 2.460 116.965 114.554 -0.081 0.000 2.771 437 T HA 0.658 5.008 4.350 0.000 0.000 0.281 437 T C 0.691 175.256 174.700 -0.225 0.000 0.982 437 T CA 0.235 62.215 62.100 -0.200 0.000 0.978 437 T CB 0.973 69.509 68.868 -0.553 0.000 0.930 437 T HN 0.740 nan 8.240 nan 0.000 0.447 438 G N 3.194 111.998 108.800 0.008 0.000 2.645 438 G HA2 -0.212 3.748 3.960 0.000 0.000 0.239 438 G HA3 -0.212 3.748 3.960 0.000 0.000 0.239 438 G C -0.709 174.246 174.900 0.092 0.000 1.331 438 G CA -0.744 44.454 45.100 0.164 0.000 0.890 438 G HN 0.783 nan 8.290 nan 0.000 0.572 439 R N -0.323 120.205 120.500 0.048 0.000 2.287 439 R HA 0.410 4.750 4.340 0.000 0.000 0.316 439 R C -0.005 176.438 176.300 0.239 0.000 1.050 439 R CA -0.812 55.308 56.100 0.033 0.000 0.983 439 R CB 1.115 31.202 30.300 -0.354 0.000 1.140 439 R HN 0.519 nan 8.270 nan 0.000 0.528 440 L N 1.912 123.303 121.223 0.279 0.000 2.499 440 L HA 0.158 4.498 4.340 0.000 0.000 0.273 440 L C 1.183 178.237 176.870 0.307 0.000 1.195 440 L CA 1.652 56.643 54.840 0.252 0.000 0.882 440 L CB 0.658 42.821 42.059 0.172 0.000 1.133 440 L HN 0.919 nan 8.230 nan 0.000 0.483 441 G N 3.331 112.269 108.800 0.229 0.000 2.159 441 G HA2 -0.399 3.561 3.960 0.000 0.000 0.256 441 G HA3 -0.399 3.561 3.960 0.000 0.000 0.256 441 G C 0.568 175.592 174.900 0.206 0.000 0.977 441 G CA 0.774 46.020 45.100 0.243 0.000 0.652 441 G HN 1.109 nan 8.290 nan 0.000 0.531 442 Y N 0.161 120.537 120.300 0.126 0.000 2.274 442 Y HA 0.160 4.710 4.550 -0.000 0.000 0.290 442 Y C 2.126 178.079 175.900 0.089 0.000 1.145 442 Y CA 1.758 59.899 58.100 0.069 0.000 1.203 442 Y CB -0.483 37.944 38.460 -0.055 0.000 0.984 442 Y HN 0.367 nan 8.280 nan 0.000 0.533 443 E N 0.209 119.908 120.200 -0.835 0.000 2.051 443 E HA -0.158 4.192 4.350 0.000 0.000 0.192 443 E C 1.774 178.180 176.600 -0.323 0.000 0.991 443 E CA 1.882 57.895 56.400 -0.645 0.000 0.799 443 E CB -0.597 28.615 29.700 -0.813 0.000 0.748 443 E HN 0.606 nan 8.360 nan 0.000 0.449 444 Y N -0.779 119.416 120.300 -0.174 0.000 2.163 444 Y HA -0.209 4.341 4.550 0.000 0.000 0.288 444 Y C 2.265 178.098 175.900 -0.113 0.000 1.136 444 Y CA 1.402 59.410 58.100 -0.154 0.000 1.147 444 Y CB -0.694 37.674 38.460 -0.153 0.000 0.987 444 Y HN 0.144 nan 8.280 nan 0.000 0.509 445 Y N 0.992 121.336 120.300 0.074 0.000 2.181 445 Y HA -0.261 4.289 4.550 0.000 0.000 0.288 445 Y C 1.894 177.820 175.900 0.043 0.000 1.146 445 Y CA 1.988 60.144 58.100 0.093 0.000 1.164 445 Y CB -0.716 37.893 38.460 0.249 0.000 0.982 445 Y HN 0.162 nan 8.280 nan 0.000 0.515 446 N N -0.281 118.493 118.700 0.123 0.000 2.244 446 N HA -0.157 4.583 4.740 0.000 0.000 0.183 446 N C 1.798 177.251 175.510 -0.095 0.000 1.016 446 N CA 1.006 54.059 53.050 0.006 0.000 0.866 446 N CB -0.108 38.434 38.487 0.091 0.000 0.980 446 N HN 0.340 nan 8.380 nan 0.000 0.430 447 K N 1.114 121.456 120.400 -0.098 0.000 2.067 447 K HA 0.060 4.380 4.320 0.000 0.000 0.203 447 K C 1.646 178.169 176.600 -0.130 0.000 1.048 447 K CA 0.588 56.809 56.287 -0.110 0.000 0.954 447 K CB 0.205 32.637 32.500 -0.113 0.000 0.737 447 K HN 0.068 nan 8.250 nan 0.000 0.444 448 L N -0.684 120.430 121.223 -0.181 0.000 2.477 448 L HA 0.232 4.572 4.340 0.000 0.000 0.220 448 L C 1.130 177.900 176.870 -0.166 0.000 1.106 448 L CA 0.522 55.220 54.840 -0.238 0.000 0.851 448 L CB 0.361 42.086 42.059 -0.555 0.000 0.994 448 L HN 0.611 nan 8.230 nan 0.000 0.462 449 G N 0.159 108.819 108.800 -0.233 0.000 2.143 449 G HA2 -0.310 3.650 3.960 0.000 0.000 0.249 449 G HA3 -0.310 3.650 3.960 0.000 0.000 0.249 449 G C -0.035 174.853 174.900 -0.019 0.000 0.981 449 G CA 0.359 45.325 45.100 -0.223 0.000 0.665 449 G HN 0.476 nan 8.290 nan 0.000 0.528 450 Y N -3.392 116.871 120.300 -0.063 0.000 2.702 450 Y HA 0.626 5.176 4.550 -0.000 0.000 0.336 450 Y C -0.522 175.504 175.900 0.209 0.000 1.203 450 Y CA -1.696 56.489 58.100 0.142 0.000 1.072 450 Y CB 0.716 39.210 38.460 0.057 0.000 1.327 450 Y HN 0.418 nan 8.280 nan 0.000 0.456 451 V N 3.287 123.402 119.914 0.336 0.000 2.406 451 V HA 0.416 4.536 4.120 0.000 0.000 0.272 451 V C -2.202 173.970 176.094 0.130 0.000 1.043 451 V CA -1.734 60.652 62.300 0.143 0.000 0.915 451 V CB 0.849 32.754 31.823 0.136 0.000 0.988 451 V HN 0.607 nan 8.190 nan 0.000 0.466 452 P HA 0.109 nan 4.420 nan 0.000 0.272 452 P C 0.007 177.304 177.300 -0.005 0.000 1.240 452 P CA -0.106 63.017 63.100 0.038 0.000 0.791 452 P CB 0.580 32.145 31.700 -0.225 0.000 0.978 453 Y N 1.252 121.513 120.300 -0.065 0.000 2.517 453 Y HA 0.008 4.558 4.550 0.000 0.000 0.281 453 Y C 0.617 176.460 175.900 -0.094 0.000 1.125 453 Y CA 0.821 58.864 58.100 -0.094 0.000 1.283 453 Y CB 0.223 38.635 38.460 -0.080 0.000 1.042 453 Y HN 0.242 nan 8.280 nan 0.000 0.547 454 D N 0.072 120.423 120.400 -0.082 0.000 2.788 454 D HA 0.069 4.709 4.640 0.000 0.000 0.289 454 D C 0.036 176.248 176.300 -0.146 0.000 1.340 454 D CA 0.213 54.145 54.000 -0.114 0.000 0.831 454 D CB -0.347 40.463 40.800 0.017 0.000 1.103 454 D HN 0.185 nan 8.370 nan 0.000 0.476 455 V N -2.823 116.962 119.914 -0.216 0.000 2.915 455 V HA 0.397 4.517 4.120 0.000 0.000 0.364 455 V C 0.451 176.468 176.094 -0.128 0.000 1.354 455 V CA -0.911 61.264 62.300 -0.208 0.000 1.213 455 V CB -0.676 30.853 31.823 -0.491 0.000 1.268 455 V HN 0.113 nan 8.190 nan 0.000 0.557 456 K N 0.603 120.928 120.400 -0.126 0.000 3.069 456 K HA -0.175 4.145 4.320 0.000 0.000 0.267 456 K C -0.112 176.444 176.600 -0.073 0.000 1.082 456 K CA 1.280 57.514 56.287 -0.089 0.000 0.782 456 K CB -1.424 31.049 32.500 -0.043 0.000 1.230 456 K HN 0.705 nan 8.250 nan 0.000 0.488 457 I N 1.819 122.324 120.570 -0.107 0.000 2.428 457 I HA 0.135 4.305 4.170 0.000 0.000 0.279 457 I C 0.209 176.256 176.117 -0.118 0.000 1.040 457 I CA -0.943 60.312 61.300 -0.075 0.000 1.171 457 I CB 0.854 38.831 38.000 -0.038 0.000 1.312 457 I HN 0.077 nan 8.210 nan 0.000 0.470 458 N N 4.398 123.040 118.700 -0.098 0.000 2.371 458 N HA 0.047 4.787 4.740 0.000 0.000 0.243 458 N C 0.497 175.924 175.510 -0.139 0.000 1.287 458 N CA 0.119 53.094 53.050 -0.126 0.000 0.911 458 N CB 0.327 38.789 38.487 -0.040 0.000 1.142 458 N HN 0.430 nan 8.380 nan 0.000 0.451 459 E N -1.170 118.911 120.200 -0.198 0.000 2.722 459 E HA -0.244 4.106 4.350 0.000 0.000 0.265 459 E C 0.640 177.102 176.600 -0.230 0.000 1.081 459 E CA 0.783 57.057 56.400 -0.210 0.000 0.781 459 E CB -1.786 27.834 29.700 -0.132 0.000 1.372 459 E HN 0.678 nan 8.360 nan 0.000 0.423 460 N N -0.187 118.381 118.700 -0.219 0.000 2.166 460 N HA -0.198 4.542 4.740 0.000 0.000 0.186 460 N C 1.780 177.187 175.510 -0.173 0.000 1.019 460 N CA 1.519 54.474 53.050 -0.158 0.000 0.856 460 N CB -0.211 38.213 38.487 -0.105 0.000 0.993 460 N HN 0.319 nan 8.380 nan 0.000 0.426 461 A N 1.423 124.057 122.820 -0.309 0.000 1.897 461 A HA 0.255 4.575 4.320 0.000 0.000 0.215 461 A C 2.573 180.004 177.584 -0.254 0.000 1.181 461 A CA 1.475 53.328 52.037 -0.306 0.000 0.620 461 A CB -0.810 17.807 19.000 -0.639 0.000 0.821 461 A HN 0.433 nan 8.150 nan 0.000 0.443 462 A N 0.226 122.788 122.820 -0.430 0.000 1.883 462 A HA -0.213 4.107 4.320 0.000 0.000 0.217 462 A C 2.243 179.712 177.584 -0.192 0.000 1.186 462 A CA 1.722 53.442 52.037 -0.529 0.000 0.624 462 A CB -0.519 18.117 19.000 -0.607 0.000 0.822 462 A HN 0.554 nan 8.150 nan 0.000 0.444 463 R N -1.082 119.258 120.500 -0.267 0.000 2.091 463 R HA -0.094 4.246 4.340 0.000 0.000 0.238 463 R C 2.329 178.233 176.300 -0.659 0.000 1.136 463 R CA 1.842 57.611 56.100 -0.553 0.000 0.959 463 R CB -0.840 29.095 30.300 -0.608 0.000 0.856 463 R HN 0.541 nan 8.270 nan 0.000 0.437 464 T N 1.600 116.023 114.554 -0.219 0.000 2.708 464 T HA -0.109 4.241 4.350 0.000 0.000 0.266 464 T C 1.895 176.748 174.700 0.255 0.000 1.037 464 T CA 1.162 63.339 62.100 0.127 0.000 1.146 464 T CB -0.172 68.860 68.868 0.274 0.000 0.865 464 T HN 0.113 nan 8.240 nan 0.000 0.435 465 L N 0.539 121.898 121.223 0.226 0.000 2.017 465 L HA -0.094 4.246 4.340 0.000 0.000 0.208 465 L C 2.771 179.891 176.870 0.417 0.000 1.073 465 L CA 1.464 56.523 54.840 0.364 0.000 0.745 465 L CB -0.510 41.777 42.059 0.381 0.000 0.894 465 L HN 0.322 nan 8.230 nan 0.000 0.432 466 E N -0.885 119.524 120.200 0.348 0.000 2.072 466 E HA -0.208 4.142 4.350 0.000 0.000 0.191 466 E C 2.199 179.015 176.600 0.361 0.000 0.985 466 E CA 1.007 57.647 56.400 0.399 0.000 0.801 466 E CB -0.104 29.829 29.700 0.390 0.000 0.750 466 E HN 0.397 nan 8.360 nan 0.000 0.452 467 Y N 0.737 121.115 120.300 0.129 0.000 2.207 467 Y HA -0.197 4.353 4.550 0.000 0.000 0.287 467 Y C 2.406 178.396 175.900 0.151 0.000 1.156 467 Y CA 0.759 58.835 58.100 -0.040 0.000 1.182 467 Y CB -1.127 37.001 38.460 -0.555 0.000 0.979 467 Y HN 0.048 nan 8.280 nan 0.000 0.521 468 A N -0.782 122.345 122.820 0.512 0.000 1.930 468 A HA -0.232 4.088 4.320 0.000 0.000 0.217 468 A C 2.157 179.922 177.584 0.301 0.000 1.175 468 A CA 1.502 53.857 52.037 0.530 0.000 0.627 468 A CB -1.303 18.082 19.000 0.642 0.000 0.815 468 A HN 0.513 nan 8.150 nan 0.000 0.443 469 Y N 1.470 121.870 120.300 0.166 0.000 2.163 469 Y HA -0.187 4.363 4.550 0.000 0.000 0.288 469 Y C 1.707 177.594 175.900 -0.022 0.000 1.136 469 Y CA 1.817 59.864 58.100 -0.089 0.000 1.147 469 Y CB -0.343 38.234 38.460 0.194 0.000 0.987 469 Y HN 0.347 nan 8.280 nan 0.000 0.509 470 D N 0.283 120.528 120.400 -0.258 0.000 2.149 470 D HA -0.183 4.457 4.640 0.000 0.000 0.198 470 D C 1.678 177.836 176.300 -0.237 0.000 0.990 470 D CA 1.640 55.422 54.000 -0.364 0.000 0.839 470 D CB -0.335 40.379 40.800 -0.144 0.000 0.948 470 D HN 0.470 nan 8.370 nan 0.000 0.460 471 D N -0.393 120.000 120.400 -0.012 0.000 2.144 471 D HA -0.124 4.516 4.640 0.000 0.000 0.200 471 D C 1.865 178.199 176.300 0.057 0.000 0.978 471 D CA 0.394 54.478 54.000 0.140 0.000 0.833 471 D CB -0.440 40.586 40.800 0.378 0.000 0.961 471 D HN 0.350 nan 8.370 nan 0.000 0.470 472 W N 1.362 122.515 121.300 -0.245 0.000 2.342 472 W HA -0.263 4.397 4.660 0.000 0.000 0.297 472 W C 2.195 178.566 176.519 -0.246 0.000 1.213 472 W CA 1.135 58.287 57.345 -0.321 0.000 1.251 472 W CB -0.351 28.759 29.460 -0.582 0.000 1.136 472 W HN -0.046 nan 8.180 nan 0.000 0.526 473 C N 0.348 119.426 119.300 -0.369 0.000 2.429 473 C HA -0.192 4.268 4.460 0.000 0.000 0.277 473 C C 2.686 177.328 174.990 -0.580 0.000 1.262 473 C CA 1.258 59.922 59.018 -0.589 0.000 1.733 473 C CB -1.466 25.958 27.740 -0.527 0.000 2.010 473 C HN 0.372 nan 8.230 nan 0.000 0.483 474 I N -0.062 120.207 120.570 -0.503 0.000 2.226 474 I HA -0.242 3.928 4.170 0.000 0.000 0.245 474 I C 2.518 178.330 176.117 -0.508 0.000 1.100 474 I CA 1.918 62.856 61.300 -0.604 0.000 1.374 474 I CB -0.751 36.688 38.000 -0.935 0.000 1.057 474 I HN 0.401 nan 8.210 nan 0.000 0.413 475 Y N 2.179 122.199 120.300 -0.466 0.000 2.151 475 Y HA -0.294 4.256 4.550 0.000 0.000 0.284 475 Y C 2.739 178.388 175.900 -0.419 0.000 1.166 475 Y CA 1.596 59.513 58.100 -0.306 0.000 1.163 475 Y CB -0.242 38.082 38.460 -0.228 0.000 0.974 475 Y HN -0.039 nan 8.280 nan 0.000 0.511 476 R N 0.030 120.022 120.500 -0.846 0.000 2.081 476 R HA -0.164 4.176 4.340 0.000 0.000 0.235 476 R C 2.240 178.168 176.300 -0.621 0.000 1.131 476 R CA 1.563 57.130 56.100 -0.887 0.000 0.960 476 R CB -1.085 28.624 30.300 -0.985 0.000 0.856 476 R HN 0.450 nan 8.270 nan 0.000 0.436 477 L N 0.666 121.574 121.223 -0.524 0.000 2.072 477 L HA 0.004 4.344 4.340 0.000 0.000 0.205 477 L C 2.260 178.896 176.870 -0.390 0.000 1.079 477 L CA 1.843 56.425 54.840 -0.430 0.000 0.752 477 L CB -0.724 41.100 42.059 -0.392 0.000 0.906 477 L HN 0.113 nan 8.230 nan 0.000 0.436 478 A N -0.730 121.893 122.820 -0.328 0.000 1.908 478 A HA -0.261 4.059 4.320 0.000 0.000 0.218 478 A C 2.529 179.919 177.584 -0.323 0.000 1.181 478 A CA 2.116 53.982 52.037 -0.284 0.000 0.627 478 A CB -0.793 18.146 19.000 -0.100 0.000 0.818 478 A HN 0.340 nan 8.150 nan 0.000 0.445 479 K N -0.254 119.902 120.400 -0.407 0.000 2.057 479 K HA -0.151 4.169 4.320 0.000 0.000 0.206 479 K C 2.108 178.546 176.600 -0.271 0.000 1.050 479 K CA 1.868 57.942 56.287 -0.354 0.000 0.935 479 K CB -0.503 31.683 32.500 -0.522 0.000 0.715 479 K HN 0.692 nan 8.250 nan 0.000 0.439 480 E N 0.266 120.289 120.200 -0.295 0.000 2.085 480 E HA -0.109 4.241 4.350 0.000 0.000 0.194 480 E C 1.608 178.093 176.600 -0.191 0.000 0.994 480 E CA 1.560 57.837 56.400 -0.205 0.000 0.801 480 E CB -0.338 29.249 29.700 -0.189 0.000 0.743 480 E HN 0.324 nan 8.360 nan 0.000 0.453 481 L N 0.581 121.637 121.223 -0.278 0.000 2.599 481 L HA 0.188 4.528 4.340 0.000 0.000 0.230 481 L C 0.220 176.944 176.870 -0.244 0.000 1.141 481 L CA 0.599 55.267 54.840 -0.287 0.000 0.877 481 L CB -0.795 40.996 42.059 -0.446 0.000 1.009 481 L HN 0.097 nan 8.230 nan 0.000 0.447 482 K N 0.119 120.396 120.400 -0.206 0.000 3.148 482 K HA -0.206 4.114 4.320 0.000 0.000 0.267 482 K C 0.113 176.613 176.600 -0.167 0.000 0.996 482 K CA 0.329 56.523 56.287 -0.154 0.000 0.737 482 K CB -0.781 31.654 32.500 -0.109 0.000 1.308 482 K HN 0.122 nan 8.250 nan 0.000 0.470 483 R N -0.243 120.126 120.500 -0.219 0.000 2.801 483 R HA 0.182 4.522 4.340 0.000 0.000 0.273 483 R C -2.007 174.241 176.300 -0.086 0.000 1.080 483 R CA -1.829 54.153 56.100 -0.196 0.000 1.197 483 R CB -0.536 29.613 30.300 -0.251 0.000 1.109 483 R HN -0.005 nan 8.270 nan 0.000 0.535 484 P HA -0.050 nan 4.420 nan 0.000 0.265 484 P C 0.616 177.928 177.300 0.020 0.000 1.187 484 P CA 0.246 63.343 63.100 -0.006 0.000 0.766 484 P CB 0.446 32.153 31.700 0.011 0.000 0.820 485 K N 3.888 124.301 120.400 0.022 0.000 2.089 485 K HA -0.266 4.054 4.320 0.000 0.000 0.210 485 K C 1.768 178.408 176.600 0.066 0.000 1.048 485 K CA 1.579 57.893 56.287 0.044 0.000 0.926 485 K CB -0.101 32.420 32.500 0.035 0.000 0.714 485 K HN 0.254 nan 8.250 nan 0.000 0.448 486 K N 1.239 121.670 120.400 0.051 0.000 2.063 486 K HA -0.203 4.117 4.320 0.000 0.000 0.208 486 K C 1.859 178.503 176.600 0.072 0.000 1.048 486 K CA 1.726 58.042 56.287 0.049 0.000 0.928 486 K CB -0.068 32.450 32.500 0.030 0.000 0.713 486 K HN 0.304 nan 8.250 nan 0.000 0.442 487 E N 0.220 120.482 120.200 0.103 0.000 2.047 487 E HA -0.119 4.231 4.350 0.000 0.000 0.191 487 E C 2.203 178.979 176.600 0.293 0.000 0.987 487 E CA 1.061 57.573 56.400 0.187 0.000 0.799 487 E CB -0.043 29.783 29.700 0.209 0.000 0.752 487 E HN 0.291 nan 8.360 nan 0.000 0.449 488 I N 0.522 121.230 120.570 0.230 0.000 2.163 488 I HA -0.293 3.877 4.170 0.000 0.000 0.243 488 I C 2.443 178.778 176.117 0.363 0.000 1.085 488 I CA 0.908 62.380 61.300 0.287 0.000 1.347 488 I CB -0.220 37.878 38.000 0.163 0.000 1.044 488 I HN 0.044 nan 8.210 nan 0.000 0.408 489 S N 0.712 116.547 115.700 0.225 0.000 2.382 489 S HA -0.166 4.304 4.470 0.000 0.000 0.228 489 S C 1.896 176.565 174.600 0.116 0.000 1.027 489 S CA 1.181 59.484 58.200 0.171 0.000 0.991 489 S CB -0.381 62.879 63.200 0.100 0.000 0.823 489 S HN 0.306 nan 8.310 nan 0.000 0.469 490 L N 0.849 122.099 121.223 0.046 0.000 2.017 490 L HA -0.004 4.336 4.340 0.000 0.000 0.208 490 L C 1.736 178.508 176.870 -0.163 0.000 1.073 490 L CA 1.857 56.618 54.840 -0.131 0.000 0.745 490 L CB -0.771 41.101 42.059 -0.312 0.000 0.894 490 L HN 0.221 nan 8.230 nan 0.000 0.432 491 F N -0.355 119.669 119.950 0.124 0.000 2.259 491 F HA 0.016 4.543 4.527 0.000 0.000 0.298 491 F C 2.478 178.346 175.800 0.113 0.000 1.088 491 F CA 0.928 59.003 58.000 0.125 0.000 1.358 491 F CB -1.142 37.930 39.000 0.120 0.000 1.040 491 F HN 0.170 nan 8.300 nan 0.000 0.505 492 A N 0.050 123.028 122.820 0.264 0.000 1.908 492 A HA -0.250 4.070 4.320 0.000 0.000 0.218 492 A C 2.296 180.023 177.584 0.238 0.000 1.181 492 A CA 2.218 54.326 52.037 0.118 0.000 0.627 492 A CB -0.869 18.216 19.000 0.141 0.000 0.818 492 A HN 0.228 nan 8.150 nan 0.000 0.445 493 K N -0.260 120.226 120.400 0.144 0.000 2.031 493 K HA -0.041 4.279 4.320 0.000 0.000 0.205 493 K C 2.247 178.907 176.600 0.100 0.000 1.049 493 K CA 1.350 57.692 56.287 0.092 0.000 0.939 493 K CB -0.591 31.919 32.500 0.017 0.000 0.717 493 K HN 0.684 nan 8.250 nan 0.000 0.438 494 R N 0.311 120.866 120.500 0.092 0.000 2.120 494 R HA 0.137 4.477 4.340 0.000 0.000 0.234 494 R C 1.639 178.106 176.300 0.279 0.000 1.123 494 R CA 0.704 56.882 56.100 0.131 0.000 0.975 494 R CB -0.665 29.724 30.300 0.148 0.000 0.866 494 R HN 0.471 nan 8.270 nan 0.000 0.446 498 Y N 1.451 121.902 120.300 0.253 0.000 2.315 498 Y HA 0.114 4.664 4.550 0.000 0.000 0.288 498 Y C 1.636 177.630 175.900 0.156 0.000 1.154 498 Y CA 1.168 59.399 58.100 0.218 0.000 1.229 498 Y CB -0.396 38.189 38.460 0.208 0.000 0.980 498 Y HN -0.133 nan 8.280 nan 0.000 0.540 499 K N 0.441 120.601 120.400 -0.400 0.000 2.362 499 K HA -0.085 4.235 4.320 0.000 0.000 0.200 499 K C 1.216 177.816 176.600 -0.001 0.000 1.046 499 K CA 0.881 57.028 56.287 -0.234 0.000 0.952 499 K CB -0.180 32.084 32.500 -0.394 0.000 0.753 499 K HN 0.379 nan 8.250 nan 0.000 0.466 500 N N 0.725 119.422 118.700 -0.005 0.000 2.512 500 N HA -0.047 4.693 4.740 0.000 0.000 0.183 500 N C 1.064 176.525 175.510 -0.080 0.000 1.073 500 N CA 0.846 53.871 53.050 -0.041 0.000 0.911 500 N CB 0.249 38.741 38.487 0.008 0.000 0.964 500 N HN 0.209 nan 8.380 nan 0.000 0.447 501 L N -0.687 120.591 121.223 0.092 0.000 2.808 501 L HA 0.276 4.616 4.340 0.000 0.000 0.246 501 L C -0.121 176.874 176.870 0.209 0.000 1.153 501 L CA -0.356 54.586 54.840 0.169 0.000 0.956 501 L CB 0.090 42.213 42.059 0.106 0.000 1.270 501 L HN -0.072 nan 8.230 nan 0.000 0.528 502 F N 1.986 121.984 119.950 0.081 0.000 2.424 502 F HA 0.218 4.745 4.527 0.000 0.000 0.356 502 F C 0.390 176.064 175.800 -0.211 0.000 1.110 502 F CA -0.855 57.101 58.000 -0.072 0.000 1.161 502 F CB 0.576 39.562 39.000 -0.022 0.000 1.115 502 F HN -0.089 nan 8.300 nan 0.000 0.507 503 D N 5.821 125.492 120.400 -1.214 0.000 2.396 503 D HA 0.211 4.851 4.640 0.000 0.000 0.225 503 D C 1.041 176.744 176.300 -0.994 0.000 1.121 503 D CA 0.130 53.390 54.000 -1.232 0.000 0.853 503 D CB 1.370 41.267 40.800 -1.504 0.000 1.043 503 D HN 0.709 nan 8.370 nan 0.000 0.500 504 K N 3.467 123.580 120.400 -0.477 0.000 2.113 504 K HA -0.210 4.110 4.320 0.000 0.000 0.208 504 K C 1.641 178.114 176.600 -0.211 0.000 1.047 504 K CA 1.728 57.905 56.287 -0.182 0.000 0.928 504 K CB -0.795 31.723 32.500 0.030 0.000 0.716 504 K HN 0.706 nan 8.250 nan 0.000 0.446 505 E N 0.570 120.623 120.200 -0.245 0.000 2.023 505 E HA -0.165 4.185 4.350 0.000 0.000 0.196 505 E C 2.454 178.943 176.600 -0.186 0.000 1.003 505 E CA 1.977 58.273 56.400 -0.173 0.000 0.809 505 E CB -0.135 29.468 29.700 -0.162 0.000 0.755 505 E HN 0.791 nan 8.360 nan 0.000 0.449 506 S N -0.191 115.335 115.700 -0.291 0.000 2.501 506 S HA 0.021 4.491 4.470 0.000 0.000 0.220 506 S C 0.766 175.171 174.600 -0.325 0.000 0.997 506 S CA 0.323 58.381 58.200 -0.237 0.000 0.919 506 S CB 0.069 63.180 63.200 -0.148 0.000 0.778 506 S HN 0.188 nan 8.310 nan 0.000 0.523 507 K N 0.208 120.316 120.400 -0.486 0.000 3.281 507 K HA -0.120 4.200 4.320 0.000 0.000 0.295 507 K C -0.550 175.669 176.600 -0.635 0.000 1.233 507 K CA 0.736 56.741 56.287 -0.470 0.000 0.866 507 K CB -2.108 30.346 32.500 -0.075 0.000 1.265 507 K HN 0.467 nan 8.250 nan 0.000 0.482 511 G N 2.776 111.426 108.800 -0.250 0.000 2.414 511 G HA2 0.151 4.111 3.960 0.000 0.000 0.236 511 G HA3 0.151 4.111 3.960 0.000 0.000 0.236 511 G C -0.682 174.140 174.900 -0.129 0.000 1.293 511 G CA -0.126 44.862 45.100 -0.188 0.000 0.869 511 G HN 0.524 nan 8.290 nan 0.000 0.556 512 R N 1.530 121.972 120.500 -0.097 0.000 2.534 512 R HA 0.200 4.540 4.340 0.000 0.000 0.301 512 R C -0.328 175.959 176.300 -0.021 0.000 0.961 512 R CA -0.865 55.071 56.100 -0.274 0.000 0.871 512 R CB 0.936 30.729 30.300 -0.845 0.000 1.170 512 R HN 0.593 nan 8.270 nan 0.000 0.446 513 N N 1.788 120.464 118.700 -0.041 0.000 2.399 513 N HA -0.063 4.677 4.740 0.000 0.000 0.250 513 N C 0.685 176.260 175.510 0.108 0.000 1.272 513 N CA 0.002 53.089 53.050 0.060 0.000 0.928 513 N CB 0.992 39.491 38.487 0.020 0.000 1.158 513 N HN 0.708 nan 8.380 nan 0.000 0.463 514 E N 0.464 120.691 120.200 0.044 0.000 2.130 514 E HA -0.246 4.104 4.350 0.000 0.000 0.196 514 E C 0.407 177.028 176.600 0.035 0.000 0.998 514 E CA 1.446 57.846 56.400 -0.000 0.000 0.806 514 E CB 0.076 29.740 29.700 -0.061 0.000 0.738 514 E HN 0.587 nan 8.360 nan 0.000 0.459 515 D N -1.491 118.920 120.400 0.019 0.000 2.363 515 D HA -0.018 4.622 4.640 0.000 0.000 0.220 515 D C 1.321 177.616 176.300 -0.007 0.000 0.994 515 D CA 1.042 55.044 54.000 0.004 0.000 0.890 515 D CB 0.214 41.009 40.800 -0.008 0.000 0.906 515 D HN 0.357 nan 8.370 nan 0.000 0.530 516 G N -0.215 108.583 108.800 -0.004 0.000 2.213 516 G HA2 -0.242 3.718 3.960 0.000 0.000 0.226 516 G HA3 -0.242 3.718 3.960 0.000 0.000 0.226 516 G C 0.485 175.230 174.900 -0.258 0.000 0.992 516 G CA 0.297 45.343 45.100 -0.091 0.000 0.632 516 G HN 0.797 nan 8.290 nan 0.000 0.511 517 T N -0.373 114.072 114.554 -0.183 0.000 2.907 517 T HA 0.609 4.959 4.350 0.000 0.000 0.298 517 T C 0.387 174.919 174.700 -0.280 0.000 1.017 517 T CA -0.509 61.473 62.100 -0.197 0.000 1.118 517 T CB 1.179 69.997 68.868 -0.084 0.000 0.948 517 T HN 0.288 nan 8.240 nan 0.000 0.531 518 F N 2.493 122.327 119.950 -0.194 0.000 2.506 518 F HA 0.264 4.791 4.527 0.000 0.000 0.351 518 F C 1.183 176.828 175.800 -0.258 0.000 1.136 518 F CA -0.431 57.403 58.000 -0.277 0.000 1.298 518 F CB 0.545 39.340 39.000 -0.342 0.000 1.145 518 F HN 0.695 nan 8.300 nan 0.000 0.593 519 Q N 1.068 120.790 119.800 -0.130 0.000 2.364 519 Q HA 0.472 4.812 4.340 0.000 0.000 0.267 519 Q C -0.927 174.982 176.000 -0.152 0.000 0.999 519 Q CA -0.170 55.486 55.803 -0.246 0.000 0.886 519 Q CB 0.940 29.219 28.738 -0.765 0.000 1.243 519 Q HN 0.477 nan 8.270 nan 0.000 0.415 520 S N 2.259 117.917 115.700 -0.070 0.000 2.570 520 S HA 0.695 5.165 4.470 0.000 0.000 0.286 520 S C -2.374 172.236 174.600 0.017 0.000 1.099 520 S CA -1.197 56.999 58.200 -0.007 0.000 0.913 520 S CB 1.234 64.438 63.200 0.007 0.000 1.085 520 S HN 0.804 nan 8.310 nan 0.000 0.480 521 P HA 0.413 nan 4.420 nan 0.000 0.278 521 P C -1.301 176.052 177.300 0.087 0.000 1.238 521 P CA -0.440 62.689 63.100 0.048 0.000 0.794 521 P CB 0.354 32.075 31.700 0.034 0.000 0.955 522 F N 1.667 121.562 119.950 -0.092 0.000 2.411 522 F HA 0.381 4.908 4.527 0.000 0.000 0.355 522 F C 0.105 175.865 175.800 -0.066 0.000 1.117 522 F CA -0.883 57.047 58.000 -0.117 0.000 1.139 522 F CB 0.958 39.856 39.000 -0.170 0.000 1.120 522 F HN 0.230 nan 8.300 nan 0.000 0.493 523 S N 8.487 123.927 115.700 -0.434 0.000 2.577 523 S HA 0.414 4.884 4.470 0.000 0.000 0.294 523 S C -1.838 172.357 174.600 -0.675 0.000 1.161 523 S CA -1.507 56.409 58.200 -0.472 0.000 1.143 523 S CB 0.805 63.926 63.200 -0.132 0.000 0.991 523 S HN 0.486 nan 8.310 nan 0.000 0.475 524 P HA -0.047 nan 4.420 nan 0.000 0.218 524 P C 0.781 177.998 177.300 -0.139 0.000 1.146 524 P CA 1.008 63.721 63.100 -0.645 0.000 0.813 524 P CB 0.126 31.571 31.700 -0.425 0.000 0.778 525 L N -1.764 119.444 121.223 -0.025 0.000 2.607 525 L HA 0.117 4.457 4.340 0.000 0.000 0.228 525 L C 1.211 178.234 176.870 0.254 0.000 1.123 525 L CA -0.143 54.776 54.840 0.133 0.000 0.890 525 L CB -0.233 41.903 42.059 0.130 0.000 1.103 525 L HN -0.102 nan 8.230 nan 0.000 0.468 526 K N 0.787 121.289 120.400 0.170 0.000 2.349 526 K HA 0.028 4.348 4.320 0.000 0.000 0.288 526 K C -0.931 175.903 176.600 0.390 0.000 1.058 526 K CA -0.548 55.915 56.287 0.294 0.000 0.953 526 K CB 0.456 33.068 32.500 0.187 0.000 0.997 526 K HN -0.104 nan 8.250 nan 0.000 0.477 527 W N 3.336 124.780 121.300 0.241 0.000 2.184 527 W HA 0.319 4.979 4.660 0.000 0.000 0.338 527 W C 1.091 177.766 176.519 0.261 0.000 1.257 527 W CA 1.215 58.744 57.345 0.306 0.000 1.243 527 W CB 0.306 29.994 29.460 0.380 0.000 1.122 527 W HN 0.991 nan 8.180 nan 0.000 0.585 528 G N 1.706 110.756 108.800 0.416 0.000 2.562 528 G HA2 -0.223 3.737 3.960 0.000 0.000 0.250 528 G HA3 -0.223 3.737 3.960 0.000 0.000 0.250 528 G C 0.357 175.001 174.900 -0.426 0.000 1.269 528 G CA 0.909 45.997 45.100 -0.020 0.000 0.919 528 G HN 0.815 nan 8.290 nan 0.000 0.574 529 D N -2.804 116.828 120.400 -1.279 0.000 4.529 529 D HA -0.156 4.484 4.640 0.000 0.000 0.151 529 D C 2.154 178.193 176.300 -0.434 0.000 0.685 529 D CA 4.054 57.501 54.000 -0.922 0.000 1.198 529 D CB -1.559 38.964 40.800 -0.462 0.000 0.658 529 D HN 1.876 nan 8.370 nan 0.000 0.542 530 A N -0.443 122.213 122.820 -0.274 0.000 2.015 530 A HA 0.230 4.550 4.320 0.000 0.000 0.219 530 A C 1.176 178.284 177.584 -0.793 0.000 1.163 530 A CA 1.514 53.260 52.037 -0.487 0.000 0.646 530 A CB -0.352 18.290 19.000 -0.596 0.000 0.806 530 A HN 0.257 nan 8.150 nan 0.000 0.448 531 F N -2.345 117.515 119.950 -0.150 0.000 2.631 531 F HA 0.651 5.178 4.527 -0.000 0.000 0.350 531 F C 0.490 176.233 175.800 -0.094 0.000 1.080 531 F CA -0.577 57.309 58.000 -0.189 0.000 1.026 531 F CB 1.316 40.268 39.000 -0.080 0.000 1.347 531 F HN -0.190 nan 8.300 nan 0.000 0.501 532 T N -0.576 114.131 114.554 0.255 0.000 2.909 532 T HA 0.333 4.683 4.350 0.000 0.000 0.299 532 T C -0.878 174.074 174.700 0.421 0.000 1.073 532 T CA -0.534 61.722 62.100 0.260 0.000 0.999 532 T CB 1.037 69.956 68.868 0.085 0.000 1.098 532 T HN 0.741 nan 8.240 nan 0.000 0.477 533 E N 1.433 121.820 120.200 0.312 0.000 2.197 533 E HA -0.060 4.290 4.350 0.000 0.000 0.184 533 E C 0.117 176.803 176.600 0.144 0.000 1.439 533 E CA 1.033 57.606 56.400 0.289 0.000 0.688 533 E CB -1.416 28.479 29.700 0.325 0.000 1.090 533 E HN 1.332 nan 8.360 nan 0.000 0.341 534 G N 0.600 109.379 108.800 -0.034 0.000 2.359 534 G HA2 0.179 4.139 3.960 0.000 0.000 0.303 534 G HA3 0.179 4.139 3.960 0.000 0.000 0.303 534 G C -1.099 173.551 174.900 -0.417 0.000 1.293 534 G CA -0.329 44.419 45.100 -0.587 0.000 0.964 534 G HN 0.643 nan 8.290 nan 0.000 0.531 535 N N -1.771 116.542 118.700 -0.645 0.000 3.002 535 N HA 0.688 5.428 4.740 0.000 0.000 0.331 535 N C 1.272 176.243 175.510 -0.899 0.000 1.384 535 N CA 0.351 53.038 53.050 -0.604 0.000 0.780 535 N CB 1.051 39.223 38.487 -0.525 0.000 1.492 535 N HN 0.789 nan 8.380 nan 0.000 0.608 536 S N -1.348 113.804 115.700 -0.912 0.000 2.382 536 S HA -0.090 4.380 4.470 0.000 0.000 0.228 536 S C 0.945 175.110 174.600 -0.725 0.000 1.027 536 S CA 1.011 58.594 58.200 -1.029 0.000 0.991 536 S CB -0.598 62.323 63.200 -0.465 0.000 0.823 536 S HN 0.550 nan 8.310 nan 0.000 0.469 537 W N 1.006 121.957 121.300 -0.581 0.000 2.392 537 W HA -0.040 4.620 4.660 0.000 0.000 0.279 537 W C 2.179 178.546 176.519 -0.254 0.000 1.225 537 W CA 1.256 58.348 57.345 -0.422 0.000 1.233 537 W CB -0.298 28.930 29.460 -0.387 0.000 1.122 537 W HN 0.594 nan 8.180 nan 0.000 0.561 538 H N -3.754 115.272 119.070 -0.072 0.000 2.384 538 H HA -0.048 4.508 4.556 0.000 0.000 0.300 538 H C 1.387 176.657 175.328 -0.095 0.000 1.057 538 H CA 1.255 57.252 56.048 -0.084 0.000 1.370 538 H CB -0.410 29.186 29.762 -0.277 0.000 1.417 538 H HN 0.092 nan 8.280 nan 0.000 0.527 539 Y N 0.708 120.888 120.300 -0.201 0.000 2.517 539 Y HA -0.078 4.472 4.550 -0.000 0.000 0.281 539 Y C 2.226 178.018 175.900 -0.180 0.000 1.125 539 Y CA 0.485 58.516 58.100 -0.114 0.000 1.283 539 Y CB 0.421 38.821 38.460 -0.100 0.000 1.042 539 Y HN 0.119 nan 8.280 nan 0.000 0.547 540 T N -0.732 113.614 114.554 -0.347 0.000 2.803 540 T HA -0.239 4.111 4.350 0.000 0.000 0.269 540 T C 0.893 175.301 174.700 -0.487 0.000 1.052 540 T CA 1.722 63.514 62.100 -0.513 0.000 1.136 540 T CB -0.445 67.860 68.868 -0.938 0.000 0.864 540 T HN 0.502 nan 8.240 nan 0.000 0.467 541 W N 1.550 122.796 121.300 -0.090 0.000 3.077 541 W HA 0.224 4.884 4.660 -0.000 0.000 0.245 541 W C 1.096 177.521 176.519 -0.157 0.000 1.316 541 W CA -0.473 56.794 57.345 -0.131 0.000 1.537 541 W CB -0.408 28.909 29.460 -0.239 0.000 1.131 541 W HN -0.037 nan 8.180 nan 0.000 0.695 542 S N 1.245 116.923 115.700 -0.037 0.000 4.183 542 S HA 0.226 4.696 4.470 0.000 0.000 0.195 542 S C 0.137 174.496 174.600 -0.402 0.000 1.421 542 S CA -0.031 57.954 58.200 -0.358 0.000 0.920 542 S CB -0.367 62.901 63.200 0.114 0.000 1.525 542 S HN -0.043 nan 8.310 nan 0.000 0.447 543 V N 2.818 122.383 119.914 -0.581 0.000 2.468 543 V HA 0.223 4.343 4.120 0.000 0.000 0.256 543 V C 0.357 176.149 176.094 -0.503 0.000 0.998 543 V CA -0.477 61.516 62.300 -0.512 0.000 1.114 543 V CB -0.640 30.717 31.823 -0.777 0.000 1.378 543 V HN 0.620 nan 8.190 nan 0.000 0.573 544 F N 0.682 120.485 119.950 -0.244 0.000 2.161 544 F HA -0.177 4.350 4.527 -0.000 0.000 0.300 544 F C 2.543 178.176 175.800 -0.280 0.000 1.089 544 F CA 2.052 59.844 58.000 -0.346 0.000 1.282 544 F CB -0.419 38.191 39.000 -0.650 0.000 1.010 544 F HN 0.635 nan 8.300 nan 0.000 0.485 545 H N -1.954 116.975 119.070 -0.234 0.000 2.551 545 H HA 0.119 4.675 4.556 0.000 0.000 0.266 545 H C -0.146 175.017 175.328 -0.276 0.000 0.977 545 H CA 1.082 56.816 56.048 -0.522 0.000 1.163 545 H CB -0.196 28.880 29.762 -1.144 0.000 1.381 545 H HN 0.231 nan 8.280 nan 0.000 0.581 546 D N 0.169 120.181 120.400 -0.646 0.000 3.060 546 D HA 0.220 4.860 4.640 0.000 0.000 0.326 546 D C -2.100 173.930 176.300 -0.451 0.000 1.253 546 D CA -1.786 51.928 54.000 -0.476 0.000 0.737 546 D CB 0.791 41.350 40.800 -0.402 0.000 1.260 546 D HN -0.002 nan 8.370 nan 0.000 0.542 547 P HA -0.153 nan 4.420 nan 0.000 0.216 547 P C 1.392 178.466 177.300 -0.376 0.000 1.150 547 P CA 0.967 63.777 63.100 -0.484 0.000 0.837 547 P CB 0.421 31.585 31.700 -0.894 0.000 0.786 548 Q N 0.031 119.682 119.800 -0.248 0.000 2.135 548 Q HA -0.105 4.235 4.340 0.000 0.000 0.204 548 Q C 2.149 178.041 176.000 -0.180 0.000 0.981 548 Q CA 2.249 57.935 55.803 -0.195 0.000 0.856 548 Q CB -1.521 27.142 28.738 -0.126 0.000 0.902 548 Q HN 0.179 nan 8.270 nan 0.000 0.425 549 G N 0.390 109.098 108.800 -0.153 0.000 2.418 549 G HA2 -0.239 3.721 3.960 0.000 0.000 0.217 549 G HA3 -0.239 3.721 3.960 0.000 0.000 0.217 549 G C 1.288 176.143 174.900 -0.075 0.000 1.158 549 G CA 0.899 45.969 45.100 -0.050 0.000 0.771 549 G HN 0.409 nan 8.290 nan 0.000 0.545 550 L N 0.788 121.909 121.223 -0.170 0.000 2.056 550 L HA 0.132 4.472 4.340 0.000 0.000 0.207 550 L C 2.697 179.502 176.870 -0.108 0.000 1.078 550 L CA 1.195 55.947 54.840 -0.147 0.000 0.749 550 L CB -0.571 41.435 42.059 -0.089 0.000 0.901 550 L HN 0.264 nan 8.230 nan 0.000 0.433 551 I N -0.264 120.176 120.570 -0.216 0.000 2.163 551 I HA -0.333 3.837 4.170 0.000 0.000 0.243 551 I C 2.067 178.128 176.117 -0.092 0.000 1.085 551 I CA 1.532 62.705 61.300 -0.213 0.000 1.347 551 I CB -0.528 37.208 38.000 -0.441 0.000 1.044 551 I HN 0.287 nan 8.210 nan 0.000 0.408 552 D N 0.887 121.213 120.400 -0.124 0.000 2.123 552 D HA -0.077 4.563 4.640 0.000 0.000 0.196 552 D C 1.334 177.556 176.300 -0.131 0.000 0.992 552 D CA 0.843 54.784 54.000 -0.098 0.000 0.833 552 D CB -0.367 40.376 40.800 -0.095 0.000 0.954 552 D HN 0.188 nan 8.370 nan 0.000 0.455 556 G N 0.393 109.231 108.800 0.063 0.000 2.497 556 G HA2 0.189 4.149 3.960 0.000 0.000 0.686 556 G HA3 0.189 4.149 3.960 0.000 0.000 0.686 556 G C 0.562 175.527 174.900 0.108 0.000 1.288 556 G CA 0.223 45.358 45.100 0.058 0.000 0.899 556 G HN 0.774 nan 8.290 nan 0.000 0.608 557 K N 0.375 120.823 120.400 0.081 0.000 2.152 557 K HA 0.058 4.378 4.320 0.000 0.000 0.206 557 K C 1.079 177.812 176.600 0.222 0.000 1.048 557 K CA 1.737 58.104 56.287 0.133 0.000 0.933 557 K CB -0.137 32.410 32.500 0.078 0.000 0.721 557 K HN 0.644 nan 8.250 nan 0.000 0.447 561 V N 1.387 121.507 119.914 0.344 0.000 2.332 561 V HA -0.166 3.954 4.120 0.000 0.000 0.248 561 V C 1.355 177.565 176.094 0.195 0.000 1.055 561 V CA 2.166 64.623 62.300 0.261 0.000 1.038 561 V CB -1.134 30.873 31.823 0.308 0.000 0.651 561 V HN 0.458 nan 8.190 nan 0.000 0.450 566 S N 0.691 116.430 115.700 0.065 0.000 2.453 566 S HA -0.047 4.423 4.470 0.000 0.000 0.231 566 S C 2.022 176.466 174.600 -0.260 0.000 1.005 566 S CA 0.992 59.159 58.200 -0.055 0.000 0.949 566 S CB -0.318 62.861 63.200 -0.036 0.000 0.774 566 S HN 0.075 nan 8.310 nan 0.000 0.510 567 V N 0.965 120.700 119.914 -0.299 0.000 2.332 567 V HA -0.146 3.974 4.120 0.000 0.000 0.248 567 V C 2.173 177.953 176.094 -0.523 0.000 1.055 567 V CA 2.020 64.024 62.300 -0.492 0.000 1.038 567 V CB -1.058 30.444 31.823 -0.535 0.000 0.651 567 V HN 0.528 nan 8.190 nan 0.000 0.450 568 F N 0.431 120.216 119.950 -0.274 0.000 2.293 568 F HA 0.127 4.654 4.527 -0.000 0.000 0.297 568 F C 2.339 178.069 175.800 -0.117 0.000 1.089 568 F CA 0.989 58.815 58.000 -0.291 0.000 1.377 568 F CB -0.856 37.780 39.000 -0.607 0.000 1.051 568 F HN 0.078 nan 8.300 nan 0.000 0.511 569 A N 0.247 123.116 122.820 0.081 0.000 1.970 569 A HA 0.108 4.428 4.320 0.000 0.000 0.216 569 A C 1.177 178.765 177.584 0.005 0.000 1.170 569 A CA 0.826 52.912 52.037 0.082 0.000 0.645 569 A CB -1.097 17.951 19.000 0.080 0.000 0.816 569 A HN 0.094 nan 8.150 nan 0.000 0.447 570 V N -2.878 116.982 119.914 -0.090 0.000 3.133 570 V HA 0.482 4.602 4.120 0.000 0.000 0.305 570 V C -2.792 173.259 176.094 -0.072 0.000 1.084 570 V CA -2.396 59.834 62.300 -0.117 0.000 1.089 570 V CB 0.455 32.127 31.823 -0.251 0.000 1.073 570 V HN 0.169 nan 8.190 nan 0.000 0.477 571 P HA 0.366 nan 4.420 nan 0.000 0.276 571 P C -2.683 174.620 177.300 0.004 0.000 1.244 571 P CA -2.126 60.971 63.100 -0.006 0.000 0.801 571 P CB -0.314 31.385 31.700 -0.002 0.000 1.006 572 P HA 0.074 nan 4.420 nan 0.000 0.249 572 P C 0.041 177.463 177.300 0.204 0.000 1.686 572 P CA 0.136 63.311 63.100 0.126 0.000 0.873 572 P CB -0.924 30.855 31.700 0.133 0.000 1.828 573 I N -1.802 118.834 120.570 0.111 0.000 2.779 573 I HA 0.484 4.654 4.170 0.000 0.000 0.285 573 I C 0.032 176.272 176.117 0.205 0.000 1.134 573 I CA -0.574 60.764 61.300 0.065 0.000 1.398 573 I CB 0.048 38.023 38.000 -0.042 0.000 1.404 573 I HN -0.072 nan 8.210 nan 0.000 0.587 574 F N 1.501 121.484 119.950 0.055 0.000 2.711 574 F HA 0.636 5.163 4.527 -0.000 0.000 0.313 574 F C -1.485 174.363 175.800 0.081 0.000 1.141 574 F CA -1.207 56.862 58.000 0.115 0.000 0.941 574 F CB 1.316 40.333 39.000 0.029 0.000 1.349 574 F HN 0.446 nan 8.300 nan 0.000 0.464 575 D N 1.198 121.820 120.400 0.370 0.000 2.505 575 D HA 0.226 4.866 4.640 0.000 0.000 0.250 575 D C -0.617 175.922 176.300 0.398 0.000 1.164 575 D CA -0.483 53.666 54.000 0.249 0.000 0.870 575 D CB 1.315 42.218 40.800 0.172 0.000 1.160 575 D HN 0.685 nan 8.370 nan 0.000 0.549 576 D N 1.293 121.924 120.400 0.385 0.000 2.363 576 D HA -0.061 4.579 4.640 0.000 0.000 0.214 576 D C 1.188 177.677 176.300 0.316 0.000 1.093 576 D CA -0.042 54.186 54.000 0.379 0.000 0.837 576 D CB -0.148 40.852 40.800 0.333 0.000 0.948 576 D HN 0.219 nan 8.370 nan 0.000 0.507 577 S N -0.509 115.333 115.700 0.236 0.000 2.462 577 S HA -0.273 4.197 4.470 0.000 0.000 0.243 577 S C 1.779 176.461 174.600 0.137 0.000 1.003 577 S CA 0.397 58.693 58.200 0.160 0.000 0.970 577 S CB -0.902 62.375 63.200 0.127 0.000 0.762 577 S HN 0.386 nan 8.310 nan 0.000 0.510 578 Y N 1.135 121.438 120.300 0.006 0.000 2.373 578 Y HA 0.067 4.617 4.550 0.000 0.000 0.293 578 Y C 1.410 177.096 175.900 -0.357 0.000 1.129 578 Y CA 0.652 58.631 58.100 -0.202 0.000 1.226 578 Y CB -0.137 38.121 38.460 -0.337 0.000 1.000 578 Y HN 0.281 nan 8.280 nan 0.000 0.549 579 Y N -1.342 118.995 120.300 0.063 0.000 2.524 579 Y HA 0.312 4.862 4.550 0.000 0.000 0.270 579 Y C 1.999 177.884 175.900 -0.025 0.000 1.094 579 Y CA 0.311 58.398 58.100 -0.022 0.000 1.276 579 Y CB -0.065 38.411 38.460 0.026 0.000 1.130 579 Y HN 0.002 nan 8.280 nan 0.000 0.536 580 G N 0.770 109.656 108.800 0.144 0.000 2.198 580 G HA2 -0.233 3.727 3.960 0.000 0.000 0.257 580 G HA3 -0.233 3.727 3.960 0.000 0.000 0.257 580 G C -0.153 174.812 174.900 0.109 0.000 1.042 580 G CA 0.674 45.831 45.100 0.095 0.000 0.791 580 G HN 0.393 nan 8.290 nan 0.000 0.502 581 Q N -2.131 117.751 119.800 0.136 0.000 2.736 581 Q HA 0.429 4.769 4.340 0.000 0.000 0.273 581 Q C -0.718 175.287 176.000 0.009 0.000 0.948 581 Q CA -0.647 55.207 55.803 0.084 0.000 0.854 581 Q CB 1.321 30.111 28.738 0.087 0.000 1.569 581 Q HN 0.564 nan 8.270 nan 0.000 0.405 582 V N 4.996 124.879 119.914 -0.051 0.000 2.267 582 V HA 0.283 4.403 4.120 0.000 0.000 0.254 582 V C 0.535 176.449 176.094 -0.300 0.000 1.144 582 V CA -0.268 61.894 62.300 -0.230 0.000 0.992 582 V CB -1.072 30.640 31.823 -0.184 0.000 1.199 582 V HN 0.646 nan 8.190 nan 0.000 0.493 583 I N 0.972 121.278 120.570 -0.441 0.000 2.938 583 I HA 0.186 4.356 4.170 0.000 0.000 0.285 583 I C 1.841 177.667 176.117 -0.486 0.000 1.182 583 I CA -0.150 60.866 61.300 -0.474 0.000 1.388 583 I CB 0.248 37.833 38.000 -0.692 0.000 1.390 583 I HN 0.751 nan 8.210 nan 0.000 0.600 584 H N 1.660 120.484 119.070 -0.411 0.000 2.426 584 H HA -0.167 4.389 4.556 0.000 0.000 0.298 584 H C 1.461 176.625 175.328 -0.274 0.000 1.107 584 H CA 1.880 57.746 56.048 -0.304 0.000 1.298 584 H CB -0.439 29.183 29.762 -0.234 0.000 1.377 584 H HN 0.755 nan 8.280 nan 0.000 0.519 585 E N 0.881 120.598 120.200 -0.805 0.000 2.085 585 E HA -0.095 4.255 4.350 0.000 0.000 0.194 585 E C 2.197 178.531 176.600 -0.444 0.000 0.994 585 E CA 1.580 57.693 56.400 -0.478 0.000 0.801 585 E CB -0.133 29.363 29.700 -0.341 0.000 0.743 585 E HN 0.617 nan 8.360 nan 0.000 0.453 586 I N 0.234 120.284 120.570 -0.868 0.000 2.202 586 I HA -0.230 3.940 4.170 0.000 0.000 0.242 586 I C 2.466 178.198 176.117 -0.642 0.000 1.091 586 I CA 0.874 61.492 61.300 -1.136 0.000 1.368 586 I CB -0.125 36.931 38.000 -1.574 0.000 1.058 586 I HN 0.013 nan 8.210 nan 0.000 0.410 587 R N 1.561 121.773 120.500 -0.480 0.000 2.091 587 R HA -0.110 4.230 4.340 0.000 0.000 0.238 587 R C 0.906 177.115 176.300 -0.152 0.000 1.136 587 R CA 1.058 56.997 56.100 -0.269 0.000 0.959 587 R CB -0.368 29.830 30.300 -0.171 0.000 0.856 587 R HN 0.364 nan 8.270 nan 0.000 0.437 596 N N -0.041 118.609 118.700 -0.083 0.000 2.322 596 N HA 0.061 4.801 4.740 0.000 0.000 0.194 596 N C -0.404 175.106 175.510 0.001 0.000 1.126 596 N CA -0.090 52.961 53.050 0.000 0.000 0.845 596 N CB 0.339 38.766 38.487 -0.100 0.000 0.976 596 N HN 0.323 nan 8.380 nan 0.000 0.475 597 Y N 2.182 122.333 120.300 -0.248 0.000 2.644 597 Y HA 0.210 4.760 4.550 0.000 0.000 0.354 597 Y C 0.028 175.845 175.900 -0.137 0.000 1.166 597 Y CA -0.907 57.016 58.100 -0.295 0.000 1.591 597 Y CB -0.299 37.891 38.460 -0.451 0.000 1.346 597 Y HN -0.056 nan 8.280 nan 0.000 0.497 598 A N 5.862 128.300 122.820 -0.637 0.000 2.650 598 A HA 0.110 4.431 4.320 0.000 0.000 0.320 598 A C 1.303 178.464 177.584 -0.707 0.000 1.466 598 A CA -0.369 51.363 52.037 -0.508 0.000 1.099 598 A CB -0.649 18.087 19.000 -0.439 0.000 1.136 598 A HN 0.994 nan 8.150 nan 0.000 0.532 599 H N 2.744 121.379 119.070 -0.726 0.000 2.421 599 H HA -0.147 4.409 4.556 -0.000 0.000 0.298 599 H C 1.864 176.922 175.328 -0.451 0.000 1.087 599 H CA 1.899 57.526 56.048 -0.703 0.000 1.330 599 H CB 0.240 29.817 29.762 -0.307 0.000 1.388 599 H HN 0.693 nan 8.280 nan 0.000 0.526 600 G N 0.141 108.718 108.800 -0.372 0.000 2.509 600 G HA2 -0.176 3.784 3.960 0.000 0.000 0.218 600 G HA3 -0.176 3.784 3.960 0.000 0.000 0.218 600 G C 0.579 175.321 174.900 -0.263 0.000 1.124 600 G CA -0.241 44.689 45.100 -0.283 0.000 0.776 600 G HN 0.421 nan 8.290 nan 0.000 0.547 601 N N 0.846 119.342 118.700 -0.339 0.000 2.399 601 N HA 0.134 4.874 4.740 0.000 0.000 0.259 601 N C 1.047 176.380 175.510 -0.295 0.000 1.160 601 N CA -0.449 52.441 53.050 -0.267 0.000 0.946 601 N CB 0.764 38.989 38.487 -0.437 0.000 1.156 601 N HN -0.009 nan 8.380 nan 0.000 0.489 602 Q N 2.704 122.373 119.800 -0.219 0.000 2.118 602 Q HA -0.185 4.155 4.340 0.000 0.000 0.211 602 Q C -0.788 175.004 176.000 -0.348 0.000 0.998 602 Q CA 2.054 57.637 55.803 -0.367 0.000 0.872 602 Q CB -0.936 27.373 28.738 -0.715 0.000 0.925 602 Q HN 0.582 nan 8.270 nan 0.000 0.414 603 P HA -0.097 nan 4.420 nan 0.000 0.222 603 P C 0.846 178.089 177.300 -0.094 0.000 1.147 603 P CA 0.990 63.893 63.100 -0.328 0.000 0.790 603 P CB 0.058 31.280 31.700 -0.796 0.000 0.780 604 I N -1.154 119.310 120.570 -0.177 0.000 3.793 604 I HA -0.027 4.143 4.170 0.000 0.000 0.315 604 I C 1.740 177.802 176.117 -0.091 0.000 1.275 604 I CA 0.442 61.650 61.300 -0.154 0.000 1.214 604 I CB -0.045 37.776 38.000 -0.298 0.000 1.018 604 I HN -0.096 nan 8.210 nan 0.000 0.439 605 Q N 0.144 119.938 119.800 -0.009 0.000 2.291 605 Q HA -0.136 4.204 4.340 0.000 0.000 0.205 605 Q C 0.624 176.845 176.000 0.369 0.000 0.970 605 Q CA 0.661 56.497 55.803 0.054 0.000 0.876 605 Q CB -0.024 28.667 28.738 -0.078 0.000 0.935 605 Q HN 0.639 nan 8.270 nan 0.000 0.455 609 Y N 2.143 122.510 120.300 0.113 0.000 2.483 609 Y HA -0.042 4.508 4.550 0.000 0.000 0.291 609 Y C 2.300 178.380 175.900 0.299 0.000 1.143 609 Y CA 1.288 59.521 58.100 0.222 0.000 1.289 609 Y CB -0.140 38.473 38.460 0.256 0.000 0.983 609 Y HN 0.183 nan 8.280 nan 0.000 0.556 610 L N -1.739 119.641 121.223 0.261 0.000 2.275 610 L HA -0.234 4.106 4.340 0.000 0.000 0.215 610 L C 1.718 178.795 176.870 0.345 0.000 1.119 610 L CA 0.864 55.867 54.840 0.271 0.000 0.790 610 L CB -0.697 41.409 42.059 0.078 0.000 0.919 610 L HN 0.256 nan 8.230 nan 0.000 0.443 611 Y N 0.770 121.201 120.300 0.217 0.000 2.193 611 Y HA -0.305 4.245 4.550 -0.000 0.000 0.285 611 Y C 2.306 178.273 175.900 0.112 0.000 1.166 611 Y CA 1.437 59.618 58.100 0.136 0.000 1.181 611 Y CB -0.604 37.864 38.460 0.013 0.000 0.976 611 Y HN 0.259 nan 8.280 nan 0.000 0.520 612 D N -1.468 119.130 120.400 0.330 0.000 2.182 612 D HA -0.203 4.437 4.640 0.000 0.000 0.201 612 D C 1.640 178.018 176.300 0.130 0.000 0.986 612 D CA 1.449 55.563 54.000 0.191 0.000 0.847 612 D CB -0.507 40.398 40.800 0.174 0.000 0.942 612 D HN 0.398 nan 8.370 nan 0.000 0.467 613 Y N -0.092 120.257 120.300 0.081 0.000 2.544 613 Y HA 0.250 4.800 4.550 0.000 0.000 0.286 613 Y C 1.922 177.775 175.900 -0.079 0.000 1.141 613 Y CA 0.390 58.481 58.100 -0.014 0.000 1.299 613 Y CB 0.025 38.432 38.460 -0.088 0.000 1.030 613 Y HN -0.077 nan 8.280 nan 0.000 0.543 614 A N -0.670 122.225 122.820 0.124 0.000 2.465 614 A HA 0.519 4.839 4.320 0.000 0.000 0.255 614 A C 1.780 179.404 177.584 0.067 0.000 1.274 614 A CA 0.393 52.476 52.037 0.076 0.000 0.920 614 A CB -0.828 18.307 19.000 0.225 0.000 1.033 614 A HN 0.449 nan 8.150 nan 0.000 0.516 615 G N -0.312 108.512 108.800 0.039 0.000 2.198 615 G HA2 -0.261 3.699 3.960 0.000 0.000 0.260 615 G HA3 -0.261 3.699 3.960 0.000 0.000 0.260 615 G C 0.010 174.806 174.900 -0.172 0.000 1.025 615 G CA 0.505 45.611 45.100 0.009 0.000 0.769 615 G HN 0.640 nan 8.290 nan 0.000 0.507 616 Q N -0.701 118.886 119.800 -0.356 0.000 2.831 616 Q HA 0.199 4.539 4.340 0.000 0.000 0.366 616 Q C -1.714 173.773 176.000 -0.853 0.000 0.899 616 Q CA -1.584 53.515 55.803 -1.174 0.000 0.987 616 Q CB 1.723 29.837 28.738 -1.041 0.000 1.382 616 Q HN 0.322 nan 8.270 nan 0.000 0.403 617 P HA -0.180 nan 4.420 nan 0.000 0.222 617 P C 0.809 178.133 177.300 0.040 0.000 1.147 617 P CA 1.013 64.095 63.100 -0.029 0.000 0.790 617 P CB -0.127 31.652 31.700 0.131 0.000 0.780 618 W N 1.367 122.734 121.300 0.111 0.000 2.392 618 W HA 0.034 4.694 4.660 -0.000 0.000 0.279 618 W C 1.727 178.343 176.519 0.161 0.000 1.225 618 W CA 0.823 58.271 57.345 0.171 0.000 1.233 618 W CB -1.493 27.980 29.460 0.022 0.000 1.122 618 W HN -0.149 nan 8.180 nan 0.000 0.561 619 K N 0.672 120.845 120.400 -0.379 0.000 2.155 619 K HA 0.014 4.334 4.320 0.000 0.000 0.203 619 K C 2.476 178.934 176.600 -0.236 0.000 1.052 619 K CA 1.298 57.321 56.287 -0.440 0.000 0.948 619 K CB -0.437 31.367 32.500 -1.160 0.000 0.728 619 K HN 0.240 nan 8.250 nan 0.000 0.448 620 A N 1.523 124.281 122.820 -0.103 0.000 1.898 620 A HA -0.214 4.106 4.320 0.000 0.000 0.216 620 A C 2.041 179.642 177.584 0.028 0.000 1.181 620 A CA 1.255 53.351 52.037 0.099 0.000 0.620 620 A CB -0.399 18.672 19.000 0.118 0.000 0.819 620 A HN 0.270 nan 8.150 nan 0.000 0.442 621 Q N -1.857 117.996 119.800 0.088 0.000 2.061 621 Q HA -0.217 4.123 4.340 0.000 0.000 0.204 621 Q C 2.006 177.967 176.000 -0.064 0.000 0.984 621 Q CA 1.968 57.819 55.803 0.081 0.000 0.846 621 Q CB -0.439 28.449 28.738 0.250 0.000 0.902 621 Q HN 0.834 nan 8.270 nan 0.000 0.421 622 Y N -0.478 119.733 120.300 -0.149 0.000 2.070 622 Y HA -0.283 4.267 4.550 0.000 0.000 0.280 622 Y C 1.579 177.088 175.900 -0.652 0.000 1.148 622 Y CA 1.769 59.569 58.100 -0.500 0.000 1.125 622 Y CB -0.411 37.794 38.460 -0.425 0.000 0.975 622 Y HN 0.136 nan 8.280 nan 0.000 0.492 623 W N 0.063 121.179 121.300 -0.307 0.000 2.418 623 W HA -0.091 4.569 4.660 -0.000 0.000 0.292 623 W C 2.258 178.531 176.519 -0.409 0.000 1.213 623 W CA 0.910 57.977 57.345 -0.464 0.000 1.283 623 W CB -0.357 28.839 29.460 -0.440 0.000 1.119 623 W HN 0.064 nan 8.180 nan 0.000 0.542 624 L N 0.064 121.234 121.223 -0.089 0.000 2.042 624 L HA -0.229 4.111 4.340 0.000 0.000 0.210 624 L C 2.619 179.400 176.870 -0.147 0.000 1.076 624 L CA 1.297 56.093 54.840 -0.072 0.000 0.749 624 L CB -0.761 41.205 42.059 -0.155 0.000 0.893 624 L HN -0.098 nan 8.230 nan 0.000 0.432 625 R N -0.054 120.236 120.500 -0.350 0.000 2.096 625 R HA -0.153 4.187 4.340 0.000 0.000 0.235 625 R C 2.309 178.349 176.300 -0.435 0.000 1.127 625 R CA 1.351 57.189 56.100 -0.436 0.000 0.968 625 R CB -0.344 29.542 30.300 -0.690 0.000 0.861 625 R HN 0.306 nan 8.270 nan 0.000 0.440 626 Q N 0.104 119.567 119.800 -0.561 0.000 2.061 626 Q HA -0.066 4.274 4.340 0.000 0.000 0.204 626 Q C 0.896 176.810 176.000 -0.143 0.000 0.984 626 Q CA 1.233 56.789 55.803 -0.412 0.000 0.846 626 Q CB -0.591 27.881 28.738 -0.445 0.000 0.902 626 Q HN 0.224 nan 8.270 nan 0.000 0.421 633 T N -0.834 113.700 114.554 -0.033 0.000 2.903 633 T HA 0.519 4.869 4.350 0.000 0.000 0.299 633 T C -2.633 172.004 174.700 -0.105 0.000 1.093 633 T CA -2.346 59.724 62.100 -0.049 0.000 1.002 633 T CB 2.907 71.751 68.868 -0.040 0.000 1.127 633 T HN 0.290 nan 8.240 nan 0.000 0.488 634 P HA 0.176 nan 4.420 nan 0.000 0.245 634 P C 0.928 178.192 177.300 -0.059 0.000 1.212 634 P CA 0.130 63.195 63.100 -0.058 0.000 0.774 634 P CB -0.295 31.407 31.700 0.004 0.000 0.999 635 G N 1.535 110.290 108.800 -0.075 0.000 2.588 635 G HA2 0.217 4.177 3.960 0.000 0.000 0.278 635 G HA3 0.217 4.177 3.960 0.000 0.000 0.278 635 G C -1.605 173.218 174.900 -0.129 0.000 1.307 635 G CA -1.097 43.943 45.100 -0.099 0.000 1.016 635 G HN -0.080 nan 8.290 nan 0.000 0.503 636 P HA -0.018 nan 4.420 nan 0.000 0.220 636 P C 0.653 177.884 177.300 -0.115 0.000 1.148 636 P CA 1.259 64.199 63.100 -0.266 0.000 0.803 636 P CB 0.185 31.397 31.700 -0.814 0.000 0.782 637 D N -1.455 118.880 120.400 -0.109 0.000 2.722 637 D HA 0.114 4.754 4.640 0.000 0.000 0.239 637 D C 1.524 177.814 176.300 -0.017 0.000 1.249 637 D CA -0.401 53.584 54.000 -0.026 0.000 0.830 637 D CB -0.938 39.843 40.800 -0.032 0.000 1.025 637 D HN 0.024 nan 8.370 nan 0.000 0.486 638 G N -0.220 108.553 108.800 -0.045 0.000 2.422 638 G HA2 -0.172 3.788 3.960 0.000 0.000 0.218 638 G HA3 -0.172 3.788 3.960 0.000 0.000 0.218 638 G C 0.334 175.116 174.900 -0.197 0.000 1.146 638 G CA 0.443 45.453 45.100 -0.150 0.000 0.769 638 G HN 0.297 nan 8.290 nan 0.000 0.547 639 Y N -0.827 119.451 120.300 -0.037 0.000 2.298 639 Y HA 0.289 4.839 4.550 -0.000 0.000 0.329 639 Y C 1.833 177.660 175.900 -0.121 0.000 1.293 639 Y CA -0.615 57.417 58.100 -0.113 0.000 1.388 639 Y CB 0.876 39.307 38.460 -0.048 0.000 1.309 639 Y HN 0.125 nan 8.280 nan 0.000 0.544 640 C N -1.643 117.644 119.300 -0.022 0.000 2.791 640 C HA 0.774 5.234 4.460 0.000 0.000 0.270 640 C C 0.771 175.774 174.990 0.021 0.000 1.257 640 C CA 0.142 59.146 59.018 -0.022 0.000 1.699 640 C CB -1.444 26.254 27.740 -0.070 0.000 1.904 640 C HN 0.957 nan 8.230 nan 0.000 0.603 641 G N -0.455 108.380 108.800 0.059 0.000 2.427 641 G HA2 0.401 4.361 3.960 0.000 0.000 0.306 641 G HA3 0.401 4.361 3.960 0.000 0.000 0.306 641 G C -2.136 172.821 174.900 0.094 0.000 1.280 641 G CA -0.513 44.641 45.100 0.091 0.000 0.837 641 G HN 0.057 nan 8.290 nan 0.000 0.482 642 D N 0.466 120.954 120.400 0.147 0.000 2.472 642 D HA 0.117 4.757 4.640 0.000 0.000 0.237 642 D C 1.264 177.540 176.300 -0.039 0.000 1.141 642 D CA -0.063 54.009 54.000 0.121 0.000 0.875 642 D CB 1.527 42.491 40.800 0.274 0.000 1.192 642 D HN 0.443 nan 8.370 nan 0.000 0.450 643 E N 1.297 121.378 120.200 -0.198 0.000 2.274 643 E HA -0.176 4.174 4.350 0.000 0.000 0.194 643 E C -0.406 176.128 176.600 -0.110 0.000 0.996 643 E CA 0.397 56.556 56.400 -0.401 0.000 0.840 643 E CB 0.109 29.433 29.700 -0.626 0.000 0.772 643 E HN 0.375 nan 8.360 nan 0.000 0.491 644 D N 0.691 121.097 120.400 0.010 0.000 2.689 644 D HA -0.231 4.409 4.640 0.000 0.000 0.237 644 D C -0.728 175.622 176.300 0.083 0.000 1.148 644 D CA 1.050 55.117 54.000 0.112 0.000 0.656 644 D CB -2.052 38.839 40.800 0.151 0.000 1.050 644 D HN 0.426 nan 8.370 nan 0.000 0.426 645 N N -1.087 117.613 118.700 0.000 0.000 2.705 645 N HA -0.211 4.529 4.740 0.000 0.000 0.255 645 N C 1.162 176.724 175.510 0.086 0.000 1.008 645 N CA 1.343 54.348 53.050 -0.075 0.000 0.742 645 N CB -0.919 37.474 38.487 -0.156 0.000 0.906 645 N HN 0.712 nan 8.380 nan 0.000 0.541 646 G N -1.136 107.731 108.800 0.111 0.000 2.308 646 G HA2 -0.411 3.549 3.960 0.000 0.000 0.221 646 G HA3 -0.411 3.549 3.960 0.000 0.000 0.221 646 G C 0.717 175.732 174.900 0.192 0.000 1.032 646 G CA 0.725 45.926 45.100 0.167 0.000 0.623 646 G HN 0.483 nan 8.290 nan 0.000 0.506 647 Q N 1.053 120.956 119.800 0.173 0.000 2.020 647 Q HA 0.034 4.374 4.340 0.000 0.000 0.202 647 Q C 2.456 178.636 176.000 0.300 0.000 0.982 647 Q CA 3.132 59.059 55.803 0.207 0.000 0.838 647 Q CB -0.925 27.885 28.738 0.120 0.000 0.899 647 Q HN 0.492 nan 8.270 nan 0.000 0.423 648 T N -0.055 114.641 114.554 0.237 0.000 2.951 648 T HA -0.025 4.325 4.350 0.000 0.000 0.268 648 T C 1.846 176.912 174.700 0.611 0.000 1.073 648 T CA 1.130 63.431 62.100 0.335 0.000 1.134 648 T CB -0.193 68.755 68.868 0.134 0.000 0.884 648 T HN 0.260 nan 8.240 nan 0.000 0.479 649 S N 1.418 117.404 115.700 0.478 0.000 2.357 649 S HA 0.075 4.545 4.470 0.000 0.000 0.221 649 S C 2.578 177.436 174.600 0.429 0.000 1.031 649 S CA 0.817 59.324 58.200 0.512 0.000 0.982 649 S CB -0.425 62.987 63.200 0.354 0.000 0.853 649 S HN 0.567 nan 8.310 nan 0.000 0.458 650 A N 0.271 123.314 122.820 0.371 0.000 2.015 650 A HA -0.116 4.204 4.320 0.000 0.000 0.219 650 A C 1.764 179.648 177.584 0.500 0.000 1.163 650 A CA 1.116 53.353 52.037 0.332 0.000 0.646 650 A CB -0.984 18.196 19.000 0.299 0.000 0.806 650 A HN 0.709 nan 8.150 nan 0.000 0.448 651 W N -0.729 120.847 121.300 0.461 0.000 2.338 651 W HA -0.283 4.377 4.660 0.000 0.000 0.304 651 W C 2.010 178.813 176.519 0.472 0.000 1.212 651 W CA 2.143 59.839 57.345 0.584 0.000 1.264 651 W CB -0.380 29.416 29.460 0.561 0.000 1.142 651 W HN 0.476 nan 8.180 nan 0.000 0.512 652 Y N -0.000 120.649 120.300 0.583 0.000 2.200 652 Y HA -0.239 4.311 4.550 0.000 0.000 0.290 652 Y C 2.301 178.246 175.900 0.075 0.000 1.137 652 Y CA 2.481 60.692 58.100 0.185 0.000 1.163 652 Y CB -0.781 37.563 38.460 -0.193 0.000 0.988 652 Y HN -0.184 nan 8.280 nan 0.000 0.518 653 V N -0.223 119.797 119.914 0.177 0.000 2.233 653 V HA -0.340 3.780 4.120 0.000 0.000 0.247 653 V C 2.129 178.220 176.094 -0.005 0.000 1.050 653 V CA 2.219 64.490 62.300 -0.049 0.000 1.010 653 V CB -0.994 30.670 31.823 -0.265 0.000 0.637 653 V HN 0.332 nan 8.190 nan 0.000 0.444 654 F N 1.006 120.919 119.950 -0.061 0.000 2.065 654 F HA -0.211 4.316 4.527 0.000 0.000 0.298 654 F C 2.780 178.382 175.800 -0.330 0.000 1.112 654 F CA 2.129 60.004 58.000 -0.209 0.000 1.212 654 F CB -0.903 38.034 39.000 -0.105 0.000 0.975 654 F HN 0.041 nan 8.300 nan 0.000 0.476 655 S N -0.326 115.284 115.700 -0.150 0.000 2.382 655 S HA -0.173 4.297 4.470 0.000 0.000 0.228 655 S C 2.279 176.708 174.600 -0.284 0.000 1.027 655 S CA 0.936 58.944 58.200 -0.319 0.000 0.991 655 S CB -0.717 61.977 63.200 -0.843 0.000 0.823 655 S HN 0.388 nan 8.310 nan 0.000 0.469 656 A N 1.271 123.902 122.820 -0.315 0.000 1.972 656 A HA 0.044 4.364 4.320 0.000 0.000 0.219 656 A C 2.002 179.492 177.584 -0.156 0.000 1.169 656 A CA 0.979 52.854 52.037 -0.270 0.000 0.635 656 A CB -0.584 18.325 19.000 -0.152 0.000 0.810 656 A HN 0.476 nan 8.150 nan 0.000 0.446 657 L N -1.805 119.292 121.223 -0.209 0.000 2.291 657 L HA 0.096 4.436 4.340 0.000 0.000 0.214 657 L C 1.805 178.485 176.870 -0.317 0.000 1.120 657 L CA 0.812 55.464 54.840 -0.314 0.000 0.799 657 L CB -0.252 41.463 42.059 -0.573 0.000 0.925 657 L HN 0.605 nan 8.230 nan 0.000 0.446 658 G N -0.232 108.396 108.800 -0.287 0.000 2.175 658 G HA2 -0.224 3.736 3.960 0.000 0.000 0.182 658 G HA3 -0.224 3.736 3.960 0.000 0.000 0.182 658 G C -0.025 174.972 174.900 0.161 0.000 1.003 658 G CA -0.074 45.004 45.100 -0.037 0.000 0.666 658 G HN 0.288 nan 8.290 nan 0.000 0.506 659 F N -2.108 117.951 119.950 0.182 0.000 2.711 659 F HA 0.860 5.387 4.527 0.000 0.000 0.313 659 F C -1.047 174.801 175.800 0.079 0.000 1.141 659 F CA -2.773 55.335 58.000 0.180 0.000 0.941 659 F CB 1.130 40.226 39.000 0.161 0.000 1.349 659 F HN 0.257 nan 8.300 nan 0.000 0.464 660 Y N 1.229 121.474 120.300 -0.092 0.000 2.482 660 Y HA 0.535 5.085 4.550 0.000 0.000 0.334 660 Y C -2.896 172.759 175.900 -0.408 0.000 1.091 660 Y CA -2.293 55.444 58.100 -0.606 0.000 1.027 660 Y CB 3.176 40.853 38.460 -1.306 0.000 1.306 660 Y HN 0.470 nan 8.280 nan 0.000 0.446 661 P HA 0.077 nan 4.420 nan 0.000 0.231 661 P C 0.523 177.597 177.300 -0.377 0.000 1.811 661 P CA 0.300 63.038 63.100 -0.603 0.000 1.051 661 P CB 0.585 31.887 31.700 -0.664 0.000 1.951 662 V N 1.049 120.960 119.914 -0.004 0.000 2.324 662 V HA -0.211 3.909 4.120 0.000 0.000 0.250 662 V C 1.477 177.627 176.094 0.093 0.000 1.060 662 V CA 1.810 64.258 62.300 0.247 0.000 1.042 662 V CB -0.379 31.674 31.823 0.383 0.000 0.650 662 V HN 0.526 nan 8.190 nan 0.000 0.450 663 C N 2.015 121.327 119.300 0.019 0.000 2.621 663 C HA 0.513 4.973 4.460 0.000 0.000 0.272 663 C C -2.542 172.460 174.990 0.019 0.000 1.119 663 C CA -2.264 56.753 59.018 -0.001 0.000 1.593 663 C CB -0.353 27.397 27.740 0.017 0.000 1.749 663 C HN 0.294 nan 8.230 nan 0.000 0.420 664 P HA 0.319 nan 4.420 nan 0.000 0.267 664 P C 0.890 178.319 177.300 0.216 0.000 1.200 664 P CA 1.826 64.964 63.100 0.063 0.000 0.772 664 P CB 0.562 32.322 31.700 0.100 0.000 0.855 665 G N 0.672 109.523 108.800 0.086 0.000 2.232 665 G HA2 -0.202 3.758 3.960 0.000 0.000 0.226 665 G HA3 -0.202 3.758 3.960 0.000 0.000 0.226 665 G C 0.408 175.374 174.900 0.111 0.000 0.996 665 G CA 0.311 45.467 45.100 0.095 0.000 0.626 665 G HN 0.838 nan 8.290 nan 0.000 0.509 666 T N -0.930 113.692 114.554 0.114 0.000 2.862 666 T HA 0.526 4.876 4.350 0.000 0.000 0.276 666 T C 0.757 175.358 174.700 -0.166 0.000 0.974 666 T CA 0.586 62.648 62.100 -0.064 0.000 0.966 666 T CB 1.678 70.462 68.868 -0.139 0.000 1.072 666 T HN 0.356 nan 8.240 nan 0.000 0.538 667 D N -1.217 119.084 120.400 -0.166 0.000 2.395 667 D HA 0.121 4.761 4.640 0.000 0.000 0.226 667 D C -0.030 176.158 176.300 -0.188 0.000 1.146 667 D CA -0.321 53.573 54.000 -0.177 0.000 0.830 667 D CB -0.155 40.600 40.800 -0.075 0.000 0.958 667 D HN 0.701 nan 8.370 nan 0.000 0.501 668 E N -0.109 119.929 120.200 -0.269 0.000 2.191 668 E HA 0.361 4.711 4.350 0.000 0.000 0.274 668 E C -1.079 175.270 176.600 -0.418 0.000 0.948 668 E CA -0.831 55.463 56.400 -0.176 0.000 0.802 668 E CB 1.423 31.064 29.700 -0.099 0.000 1.137 668 E HN 0.127 nan 8.360 nan 0.000 0.397 669 Y N 0.655 120.999 120.300 0.074 0.000 2.341 669 Y HA 0.287 4.837 4.550 0.000 0.000 0.338 669 Y C 0.243 176.230 175.900 0.146 0.000 0.965 669 Y CA -0.862 57.266 58.100 0.046 0.000 1.108 669 Y CB 1.040 39.500 38.460 0.001 0.000 1.180 669 Y HN 0.224 nan 8.280 nan 0.000 0.458 673 T N 2.591 117.194 114.554 0.081 0.000 3.172 673 T HA 0.635 4.985 4.350 0.000 0.000 0.320 673 T C -3.074 171.615 174.700 -0.019 0.000 1.085 673 T CA -0.778 61.350 62.100 0.047 0.000 1.052 673 T CB 2.176 71.066 68.868 0.035 0.000 1.107 673 T HN 0.365 nan 8.240 nan 0.000 0.458 674 P HA 0.213 nan 4.420 nan 0.000 0.271 674 P C 0.414 177.639 177.300 -0.125 0.000 1.218 674 P CA -0.500 62.565 63.100 -0.058 0.000 0.780 674 P CB 1.113 32.807 31.700 -0.011 0.000 0.901 675 L N 1.934 123.025 121.223 -0.219 0.000 2.298 675 L HA 0.291 4.631 4.340 0.000 0.000 0.209 675 L C 0.502 177.049 176.870 -0.539 0.000 1.084 675 L CA 1.078 55.655 54.840 -0.439 0.000 0.816 675 L CB -0.319 41.325 42.059 -0.691 0.000 0.967 675 L HN 0.175 nan 8.230 nan 0.000 0.460 676 F N -0.768 119.092 119.950 -0.149 0.000 2.497 676 F HA 0.344 4.871 4.527 -0.000 0.000 0.331 676 F C 1.556 177.312 175.800 -0.072 0.000 1.060 676 F CA -0.613 57.321 58.000 -0.111 0.000 0.989 676 F CB 0.848 39.764 39.000 -0.141 0.000 1.245 676 F HN -0.347 nan 8.300 nan 0.000 0.486 677 K N 0.143 120.640 120.400 0.163 0.000 2.217 677 K HA -0.022 4.298 4.320 0.000 0.000 0.202 677 K C 0.190 176.834 176.600 0.075 0.000 1.051 677 K CA 1.058 57.397 56.287 0.087 0.000 0.952 677 K CB 0.238 32.785 32.500 0.079 0.000 0.736 677 K HN 0.391 nan 8.250 nan 0.000 0.453 678 K N -0.319 120.136 120.400 0.091 0.000 2.523 678 K HA 0.497 4.817 4.320 0.000 0.000 0.257 678 K C -2.108 174.464 176.600 -0.046 0.000 0.932 678 K CA -0.614 55.686 56.287 0.023 0.000 0.812 678 K CB 2.174 34.685 32.500 0.019 0.000 1.326 678 K HN -0.028 nan 8.250 nan 0.000 0.433 679 A N 1.865 124.631 122.820 -0.090 0.000 2.486 679 A HA 0.659 4.979 4.320 0.000 0.000 0.300 679 A C -1.322 176.155 177.584 -0.178 0.000 1.048 679 A CA -0.610 51.316 52.037 -0.186 0.000 0.696 679 A CB 2.012 20.886 19.000 -0.211 0.000 1.278 679 A HN 0.528 nan 8.150 nan 0.000 0.405 680 T N 2.786 117.195 114.554 -0.241 0.000 2.840 680 T HA 0.555 4.905 4.350 0.000 0.000 0.287 680 T C -0.610 173.779 174.700 -0.518 0.000 0.991 680 T CA -0.205 61.693 62.100 -0.337 0.000 0.964 680 T CB 0.615 69.307 68.868 -0.294 0.000 0.954 680 T HN 0.473 nan 8.240 nan 0.000 0.438 681 L N 4.218 125.082 121.223 -0.599 0.000 2.307 681 L HA 0.486 4.826 4.340 0.000 0.000 0.284 681 L C -0.038 176.206 176.870 -1.043 0.000 1.023 681 L CA -0.967 53.432 54.840 -0.735 0.000 0.810 681 L CB 0.881 42.515 42.059 -0.708 0.000 1.231 681 L HN 0.579 nan 8.230 nan 0.000 0.423 682 H N 4.001 122.732 119.070 -0.565 0.000 2.638 682 H HA 0.331 4.887 4.556 0.000 0.000 0.303 682 H C -0.580 174.471 175.328 -0.461 0.000 1.034 682 H CA -0.517 55.262 56.048 -0.448 0.000 1.225 682 H CB 0.863 30.499 29.762 -0.210 0.000 1.394 682 H HN 0.280 nan 8.280 nan 0.000 0.477 683 F N 0.760 120.661 119.950 -0.082 0.000 2.380 683 F HA 0.095 4.622 4.527 0.000 0.000 0.325 683 F C 1.983 177.657 175.800 -0.209 0.000 1.136 683 F CA -0.527 57.339 58.000 -0.224 0.000 1.171 683 F CB 0.819 39.553 39.000 -0.444 0.000 1.230 683 F HN 0.470 nan 8.300 nan 0.000 0.554 684 E N 0.360 120.537 120.200 -0.039 0.000 2.265 684 E HA -0.205 4.145 4.350 0.000 0.000 0.196 684 E C 1.360 177.912 176.600 -0.079 0.000 0.996 684 E CA 1.126 57.496 56.400 -0.049 0.000 0.832 684 E CB -0.342 29.341 29.700 -0.028 0.000 0.756 684 E HN 0.680 nan 8.360 nan 0.000 0.491 685 N N -0.426 118.172 118.700 -0.170 0.000 2.521 685 N HA -0.051 4.689 4.740 0.000 0.000 0.188 685 N C 1.242 176.720 175.510 -0.054 0.000 1.146 685 N CA 0.464 53.431 53.050 -0.139 0.000 0.893 685 N CB 0.326 38.667 38.487 -0.243 0.000 0.975 685 N HN 0.116 nan 8.380 nan 0.000 0.451 686 G N 0.163 108.952 108.800 -0.017 0.000 2.179 686 G HA2 -0.263 3.697 3.960 0.000 0.000 0.260 686 G HA3 -0.263 3.697 3.960 0.000 0.000 0.260 686 G C -0.298 174.630 174.900 0.046 0.000 0.977 686 G CA -0.105 45.004 45.100 0.014 0.000 0.641 686 G HN 0.436 nan 8.290 nan 0.000 0.533 687 N N 0.374 119.120 118.700 0.076 0.000 2.463 687 N HA 0.685 5.425 4.740 0.000 0.000 0.270 687 N C -0.175 175.427 175.510 0.153 0.000 1.205 687 N CA 0.179 53.307 53.050 0.129 0.000 0.974 687 N CB 1.446 40.025 38.487 0.154 0.000 1.197 687 N HN 0.195 nan 8.380 nan 0.000 0.504 688 S N 0.179 115.939 115.700 0.101 0.000 2.570 688 S HA 0.621 5.091 4.470 0.000 0.000 0.286 688 S C -1.096 173.497 174.600 -0.011 0.000 1.099 688 S CA -0.611 57.545 58.200 -0.074 0.000 0.913 688 S CB 1.818 64.990 63.200 -0.046 0.000 1.085 688 S HN 0.421 nan 8.310 nan 0.000 0.480 689 L N 2.699 123.835 121.223 -0.145 0.000 2.409 689 L HA 0.708 5.048 4.340 0.000 0.000 0.272 689 L C -1.440 175.359 176.870 -0.118 0.000 0.980 689 L CA -0.448 54.387 54.840 -0.009 0.000 0.826 689 L CB 1.593 43.743 42.059 0.152 0.000 1.268 689 L HN 0.458 nan 8.230 nan 0.000 0.407 690 V N 6.434 126.309 119.914 -0.065 0.000 2.394 690 V HA 0.451 4.571 4.120 0.000 0.000 0.282 690 V C 0.119 176.175 176.094 -0.063 0.000 1.031 690 V CA -0.306 61.949 62.300 -0.076 0.000 0.881 690 V CB 1.460 33.258 31.823 -0.042 0.000 0.982 690 V HN 0.588 nan 8.190 nan 0.000 0.451 691 I N 3.986 124.517 120.570 -0.065 0.000 2.330 691 I HA 0.379 4.549 4.170 0.000 0.000 0.289 691 I C -0.641 175.459 176.117 -0.028 0.000 1.001 691 I CA -0.166 61.105 61.300 -0.048 0.000 1.193 691 I CB 1.422 39.410 38.000 -0.019 0.000 1.345 691 I HN 0.571 nan 8.210 nan 0.000 0.461 692 D N 5.800 126.188 120.400 -0.020 0.000 2.440 692 D HA 0.586 5.226 4.640 0.000 0.000 0.239 692 D C -0.399 175.905 176.300 0.006 0.000 1.084 692 D CA -0.163 53.835 54.000 -0.002 0.000 0.843 692 D CB 1.450 42.250 40.800 0.001 0.000 1.097 692 D HN 0.609 nan 8.370 nan 0.000 0.531 693 A N 4.816 127.645 122.820 0.015 0.000 3.258 693 A HA 0.354 4.674 4.320 0.000 0.000 0.318 693 A C -1.872 175.723 177.584 0.018 0.000 0.990 693 A CA -0.910 51.136 52.037 0.016 0.000 0.885 693 A CB 0.651 19.661 19.000 0.016 0.000 1.090 693 A HN 0.416 nan 8.150 nan 0.000 0.479 694 P HA -0.146 nan 4.420 nan 0.000 0.223 694 P C 0.695 178.003 177.300 0.012 0.000 1.151 694 P CA 0.956 64.067 63.100 0.019 0.000 0.787 694 P CB 0.130 31.840 31.700 0.017 0.000 0.788 695 N N -0.511 118.192 118.700 0.005 0.000 2.322 695 N HA -0.015 4.725 4.740 0.000 0.000 0.194 695 N C 0.380 175.883 175.510 -0.012 0.000 1.126 695 N CA -0.303 52.745 53.050 -0.004 0.000 0.845 695 N CB -0.164 38.319 38.487 -0.007 0.000 0.976 695 N HN -0.055 nan 8.380 nan 0.000 0.475 696 N N 1.124 119.819 118.700 -0.009 0.000 2.412 696 N HA -0.046 4.694 4.740 0.000 0.000 0.254 696 N C -0.640 174.852 175.510 -0.031 0.000 1.232 696 N CA 0.588 53.624 53.050 -0.022 0.000 0.880 696 N CB 0.835 39.308 38.487 -0.024 0.000 1.076 696 N HN 0.290 nan 8.380 nan 0.000 0.458 697 S N 0.251 115.928 115.700 -0.039 0.000 2.672 697 S HA 0.304 4.774 4.470 0.000 0.000 0.271 697 S C 0.902 175.483 174.600 -0.031 0.000 1.171 697 S CA -0.509 57.668 58.200 -0.039 0.000 0.817 697 S CB 0.535 63.717 63.200 -0.031 0.000 1.150 697 S HN 0.378 nan 8.310 nan 0.000 0.478 698 T N 1.395 115.931 114.554 -0.031 0.000 2.759 698 T HA -0.062 4.288 4.350 0.000 0.000 0.269 698 T C 1.090 175.830 174.700 0.067 0.000 1.042 698 T CA 2.311 64.404 62.100 -0.012 0.000 1.140 698 T CB -0.487 68.366 68.868 -0.025 0.000 0.864 698 T HN 0.700 nan 8.240 nan 0.000 0.455 699 E N 0.902 121.120 120.200 0.031 0.000 2.340 699 E HA 0.131 4.481 4.350 0.000 0.000 0.194 699 E C 0.553 177.058 176.600 -0.158 0.000 0.996 699 E CA 0.267 56.677 56.400 0.016 0.000 0.869 699 E CB -0.005 29.682 29.700 -0.022 0.000 0.835 699 E HN 0.502 nan 8.360 nan 0.000 0.493 700 N N 0.959 119.585 118.700 -0.123 0.000 3.083 700 N HA 0.118 4.858 4.740 0.000 0.000 0.260 700 N C -0.588 174.811 175.510 -0.186 0.000 1.163 700 N CA -0.253 52.679 53.050 -0.197 0.000 1.060 700 N CB 0.189 38.621 38.487 -0.091 0.000 1.345 700 N HN 0.142 nan 8.380 nan 0.000 0.515 701 F N -1.601 118.228 119.950 -0.202 0.000 2.678 701 F HA 0.407 4.934 4.527 0.000 0.000 0.305 701 F C -0.348 175.275 175.800 -0.295 0.000 1.090 701 F CA -0.870 56.959 58.000 -0.286 0.000 1.272 701 F CB -0.346 38.418 39.000 -0.393 0.000 1.060 701 F HN 0.023 nan 8.300 nan 0.000 0.576 702 Y N 1.713 121.903 120.300 -0.184 0.000 2.320 702 Y HA 0.517 5.067 4.550 0.000 0.000 0.324 702 Y C 0.380 176.276 175.900 -0.006 0.000 1.190 702 Y CA -1.768 56.308 58.100 -0.039 0.000 1.215 702 Y CB 0.971 39.355 38.460 -0.128 0.000 1.221 702 Y HN -0.128 nan 8.280 nan 0.000 0.486 703 I N 2.382 123.097 120.570 0.241 0.000 2.297 703 I HA 0.071 4.241 4.170 0.000 0.000 0.291 703 I C 0.344 176.535 176.117 0.124 0.000 1.033 703 I CA 0.072 61.464 61.300 0.153 0.000 1.253 703 I CB 1.170 39.266 38.000 0.160 0.000 1.396 703 I HN 0.738 nan 8.210 nan 0.000 0.476 704 D N 3.764 124.207 120.400 0.073 0.000 2.162 704 D HA -0.044 4.596 4.640 0.000 0.000 0.205 704 D C 0.599 176.924 176.300 0.043 0.000 0.964 704 D CA 0.854 54.875 54.000 0.034 0.000 0.847 704 D CB 0.543 41.345 40.800 0.003 0.000 0.988 704 D HN 0.611 nan 8.370 nan 0.000 0.480 708 F N 2.578 122.523 119.950 -0.008 0.000 2.496 708 F HA 0.536 5.063 4.527 0.000 0.000 0.341 708 F C 0.353 176.141 175.800 -0.020 0.000 1.134 708 F CA -1.268 56.692 58.000 -0.066 0.000 0.968 708 F CB 0.298 39.196 39.000 -0.172 0.000 1.205 708 F HN 0.973 nan 8.300 nan 0.000 0.436 709 N N 3.916 122.850 118.700 0.391 0.000 2.714 709 N HA -0.198 4.542 4.740 0.000 0.000 0.252 709 N C 1.008 176.570 175.510 0.087 0.000 1.014 709 N CA 0.935 54.081 53.050 0.159 0.000 0.735 709 N CB -0.909 37.608 38.487 0.050 0.000 0.924 709 N HN 1.187 nan 8.380 nan 0.000 0.540 710 G N -2.170 106.689 108.800 0.099 0.000 2.205 710 G HA2 -0.217 3.743 3.960 0.000 0.000 0.261 710 G HA3 -0.217 3.743 3.960 0.000 0.000 0.261 710 G C 0.192 175.132 174.900 0.067 0.000 0.980 710 G CA 0.380 45.520 45.100 0.068 0.000 0.632 710 G HN 0.989 nan 8.290 nan 0.000 0.533 711 A N 0.010 122.881 122.820 0.084 0.000 2.312 711 A HA 0.630 4.950 4.320 0.000 0.000 0.326 711 A C -0.017 177.641 177.584 0.124 0.000 1.172 711 A CA 0.332 52.417 52.037 0.080 0.000 0.821 711 A CB 0.816 19.849 19.000 0.055 0.000 1.166 711 A HN 0.430 nan 8.150 nan 0.000 0.493 712 D N 0.662 121.120 120.400 0.097 0.000 2.424 712 D HA 0.094 4.734 4.640 0.000 0.000 0.244 712 D C -0.283 176.109 176.300 0.152 0.000 1.134 712 D CA 1.023 55.087 54.000 0.107 0.000 0.881 712 D CB 0.207 41.044 40.800 0.062 0.000 1.191 712 D HN 0.497 nan 8.370 nan 0.000 0.445 713 H N 2.770 121.872 119.070 0.055 0.000 2.953 713 H HA 0.183 4.739 4.556 0.000 0.000 0.290 713 H C 0.094 175.440 175.328 0.030 0.000 1.113 713 H CA -0.208 55.870 56.048 0.049 0.000 1.454 713 H CB 0.743 30.561 29.762 0.092 0.000 1.525 713 H HN 0.475 nan 8.280 nan 0.000 0.505 714 T N 0.829 115.271 114.554 -0.187 0.000 3.086 714 T HA 0.190 4.540 4.350 0.000 0.000 0.250 714 T C 0.648 175.242 174.700 -0.176 0.000 1.074 714 T CA -0.321 61.718 62.100 -0.102 0.000 0.988 714 T CB 0.456 69.299 68.868 -0.041 0.000 0.988 714 T HN 0.332 nan 8.240 nan 0.000 0.530 715 K N 1.894 122.006 120.400 -0.481 0.000 2.355 715 K HA 0.204 4.524 4.320 0.000 0.000 0.270 715 K C 0.138 176.650 176.600 -0.145 0.000 1.003 715 K CA -0.032 56.014 56.287 -0.401 0.000 0.957 715 K CB 0.301 32.332 32.500 -0.782 0.000 0.939 715 K HN 0.249 nan 8.250 nan 0.000 0.482 716 N N 1.340 120.061 118.700 0.034 0.000 2.362 716 N HA 0.039 4.779 4.740 0.000 0.000 0.211 716 N C -1.237 174.438 175.510 0.275 0.000 1.170 716 N CA -0.145 52.997 53.050 0.153 0.000 0.828 716 N CB -0.022 38.536 38.487 0.119 0.000 1.034 716 N HN 0.427 nan 8.380 nan 0.000 0.475 717 Y N -2.420 117.967 120.300 0.145 0.000 2.656 717 Y HA 0.589 5.139 4.550 0.000 0.000 0.334 717 Y C -1.824 174.226 175.900 0.250 0.000 1.179 717 Y CA -1.489 56.710 58.100 0.165 0.000 1.050 717 Y CB 1.011 39.524 38.460 0.087 0.000 1.308 717 Y HN -0.306 nan 8.280 nan 0.000 0.456 718 L N 2.766 124.144 121.223 0.259 0.000 2.354 718 L HA 0.696 5.036 4.340 0.000 0.000 0.269 718 L C -0.519 176.541 176.870 0.316 0.000 1.005 718 L CA -1.141 53.789 54.840 0.149 0.000 0.819 718 L CB 2.367 44.342 42.059 -0.140 0.000 1.311 718 L HN 0.695 nan 8.230 nan 0.000 0.423 719 R N -0.216 120.448 120.500 0.275 0.000 2.407 719 R HA 0.242 4.582 4.340 0.000 0.000 0.303 719 R C 0.419 176.837 176.300 0.196 0.000 0.981 719 R CA -0.782 55.474 56.100 0.259 0.000 0.905 719 R CB 1.704 32.137 30.300 0.222 0.000 1.099 719 R HN 0.539 nan 8.270 nan 0.000 0.459 720 H N 2.177 121.296 119.070 0.083 0.000 2.289 720 H HA -0.215 4.341 4.556 0.000 0.000 0.294 720 H C 0.931 176.089 175.328 -0.283 0.000 1.095 720 H CA 2.516 58.517 56.048 -0.080 0.000 1.256 720 H CB 0.469 30.118 29.762 -0.187 0.000 1.359 720 H HN 0.638 nan 8.280 nan 0.000 0.487 721 E N -0.047 120.125 120.200 -0.047 0.000 2.153 721 E HA -0.128 4.222 4.350 0.000 0.000 0.194 721 E C 1.883 178.462 176.600 -0.035 0.000 0.988 721 E CA 1.277 57.643 56.400 -0.057 0.000 0.811 721 E CB -0.023 29.687 29.700 0.017 0.000 0.746 721 E HN 0.588 nan 8.360 nan 0.000 0.466 722 D N 0.185 120.583 120.400 -0.003 0.000 2.097 722 D HA -0.089 4.551 4.640 0.000 0.000 0.197 722 D C 2.009 178.380 176.300 0.118 0.000 0.984 722 D CA 0.707 54.714 54.000 0.012 0.000 0.826 722 D CB -0.207 40.606 40.800 0.023 0.000 0.973 722 D HN 0.163 nan 8.370 nan 0.000 0.460 723 L N -0.003 121.263 121.223 0.072 0.000 2.012 723 L HA -0.192 4.148 4.340 0.000 0.000 0.210 723 L C 2.427 179.255 176.870 -0.070 0.000 1.073 723 L CA 0.894 55.753 54.840 0.032 0.000 0.748 723 L CB -0.514 41.431 42.059 -0.190 0.000 0.891 723 L HN -0.023 nan 8.230 nan 0.000 0.431 724 F N 0.829 120.438 119.950 -0.568 0.000 2.307 724 F HA -0.177 4.350 4.527 -0.000 0.000 0.301 724 F C 2.384 178.050 175.800 -0.223 0.000 1.076 724 F CA 1.059 58.663 58.000 -0.660 0.000 1.383 724 F CB -0.668 38.021 39.000 -0.518 0.000 1.055 724 F HN 0.058 nan 8.300 nan 0.000 0.526 725 K N -0.343 120.103 120.400 0.077 0.000 2.288 725 K HA 0.200 4.520 4.320 0.000 0.000 0.201 725 K C 1.246 177.916 176.600 0.116 0.000 1.048 725 K CA 0.596 56.924 56.287 0.068 0.000 0.956 725 K CB -0.349 32.163 32.500 0.020 0.000 0.746 725 K HN 0.343 nan 8.250 nan 0.000 0.461 726 G N -0.219 108.703 108.800 0.204 0.000 2.698 726 G HA2 0.073 4.033 3.960 0.000 0.000 0.225 726 G HA3 0.073 4.033 3.960 0.000 0.000 0.225 726 G C 0.220 175.252 174.900 0.220 0.000 1.345 726 G CA -0.443 44.807 45.100 0.251 0.000 0.871 726 G HN 0.618 nan 8.290 nan 0.000 0.540 727 G N -2.824 106.078 108.800 0.169 0.000 2.545 727 G HA2 0.524 4.484 3.960 0.000 0.000 0.211 727 G HA3 0.524 4.484 3.960 0.000 0.000 0.211 727 G C -0.144 174.834 174.900 0.130 0.000 1.167 727 G CA 0.664 45.854 45.100 0.150 0.000 1.151 727 G HN 2.384 nan 8.290 nan 0.000 0.581 728 T N 0.438 115.085 114.554 0.156 0.000 2.952 728 T HA 0.644 4.994 4.350 0.000 0.000 0.305 728 T C -0.545 174.186 174.700 0.052 0.000 1.064 728 T CA -0.281 61.864 62.100 0.074 0.000 1.008 728 T CB 1.700 70.603 68.868 0.058 0.000 1.078 728 T HN 0.663 nan 8.240 nan 0.000 0.459 729 I N 2.647 123.163 120.570 -0.089 0.000 2.433 729 I HA 0.525 4.695 4.170 0.000 0.000 0.292 729 I C -0.309 175.766 176.117 -0.071 0.000 1.001 729 I CA -0.960 60.234 61.300 -0.178 0.000 1.119 729 I CB 1.938 39.695 38.000 -0.405 0.000 1.289 729 I HN 0.345 nan 8.210 nan 0.000 0.438 730 K N 6.039 126.423 120.400 -0.027 0.000 2.244 730 K HA 0.631 4.951 4.320 0.000 0.000 0.260 730 K C -1.587 175.016 176.600 0.005 0.000 0.951 730 K CA -0.414 55.872 56.287 -0.000 0.000 0.826 730 K CB 1.557 34.070 32.500 0.022 0.000 1.108 730 K HN 0.358 nan 8.250 nan 0.000 0.433 731 V N 3.977 123.897 119.914 0.010 0.000 2.407 731 V HA 0.320 4.440 4.120 0.000 0.000 0.291 731 V C -0.466 175.644 176.094 0.027 0.000 1.018 731 V CA -0.959 61.357 62.300 0.026 0.000 0.842 731 V CB 1.351 33.191 31.823 0.029 0.000 0.996 731 V HN 0.832 nan 8.190 nan 0.000 0.426 735 N N 0.848 119.496 118.700 -0.088 0.000 2.336 735 N HA 0.183 4.923 4.740 0.000 0.000 0.189 735 N C 0.158 175.653 175.510 -0.026 0.000 1.113 735 N CA -0.103 52.866 53.050 -0.135 0.000 0.858 735 N CB 0.074 38.489 38.487 -0.120 0.000 0.970 735 N HN 0.365 nan 8.380 nan 0.000 0.471 736 R N 0.725 121.180 120.500 -0.074 0.000 2.750 736 R HA 0.578 4.918 4.340 0.000 0.000 0.281 736 R C -2.804 173.130 176.300 -0.610 0.000 0.972 736 R CA -1.534 54.387 56.100 -0.298 0.000 0.912 736 R CB 1.635 31.797 30.300 -0.230 0.000 1.187 736 R HN 0.236 nan 8.270 nan 0.000 0.464 737 P HA 0.136 nan 4.420 nan 0.000 0.276 737 P C -0.934 176.009 177.300 -0.594 0.000 1.230 737 P CA -0.392 62.058 63.100 -1.082 0.000 0.776 737 P CB 0.605 31.616 31.700 -1.149 0.000 0.888 738 N N 3.291 121.769 118.700 -0.369 0.000 2.521 738 N HA 0.057 4.797 4.740 0.000 0.000 0.236 738 N C 0.738 175.999 175.510 -0.415 0.000 1.067 738 N CA -0.252 52.628 53.050 -0.283 0.000 0.939 738 N CB -0.226 38.200 38.487 -0.102 0.000 1.201 738 N HN 0.120 nan 8.380 nan 0.000 0.511 739 L N 2.826 123.659 121.223 -0.651 0.000 2.456 739 L HA 0.054 4.394 4.340 0.000 0.000 0.224 739 L C 1.307 177.943 176.870 -0.390 0.000 1.148 739 L CA 0.858 55.112 54.840 -0.977 0.000 0.825 739 L CB -0.513 41.079 42.059 -0.779 0.000 0.937 739 L HN 0.534 nan 8.230 nan 0.000 0.450 740 N N -1.055 117.543 118.700 -0.171 0.000 2.282 740 N HA 0.036 4.776 4.740 0.000 0.000 0.185 740 N C 0.816 176.364 175.510 0.064 0.000 1.099 740 N CA 0.055 53.092 53.050 -0.023 0.000 0.878 740 N CB 0.483 38.946 38.487 -0.040 0.000 0.993 740 N HN 0.252 nan 8.380 nan 0.000 0.481 741 R N 0.580 121.133 120.500 0.088 0.000 2.390 741 R HA 0.346 4.686 4.340 0.000 0.000 0.291 741 R C 0.425 176.840 176.300 0.192 0.000 1.070 741 R CA 0.536 56.707 56.100 0.118 0.000 1.014 741 R CB 0.304 30.666 30.300 0.103 0.000 1.007 741 R HN 0.183 nan 8.270 nan 0.000 0.466 742 G N 2.743 111.621 108.800 0.130 0.000 2.182 742 G HA2 -0.276 3.684 3.960 0.000 0.000 0.248 742 G HA3 -0.276 3.684 3.960 0.000 0.000 0.248 742 G C 0.398 175.376 174.900 0.131 0.000 1.042 742 G CA 0.625 45.796 45.100 0.118 0.000 0.775 742 G HN 0.764 nan 8.290 nan 0.000 0.501 743 T N -3.308 111.326 114.554 0.133 0.000 3.044 743 T HA 0.445 4.795 4.350 0.000 0.000 0.260 743 T C 0.865 175.617 174.700 0.085 0.000 1.019 743 T CA 0.397 62.577 62.100 0.133 0.000 0.921 743 T CB 0.668 69.648 68.868 0.188 0.000 1.053 743 T HN 0.488 nan 8.240 nan 0.000 0.533 744 K N 1.380 121.819 120.400 0.065 0.000 2.098 744 K HA 0.326 4.646 4.320 0.000 0.000 0.257 744 K C 1.215 177.840 176.600 0.042 0.000 0.999 744 K CA -0.749 55.566 56.287 0.048 0.000 0.924 744 K CB 0.973 33.495 32.500 0.036 0.000 1.028 744 K HN -0.147 nan 8.250 nan 0.000 0.466 745 E N 2.255 122.477 120.200 0.036 0.000 2.085 745 E HA -0.248 4.102 4.350 0.000 0.000 0.194 745 E C 1.236 177.862 176.600 0.043 0.000 0.994 745 E CA 1.805 58.224 56.400 0.032 0.000 0.801 745 E CB 0.195 29.909 29.700 0.024 0.000 0.743 745 E HN 0.717 nan 8.360 nan 0.000 0.453 746 E N 0.358 120.586 120.200 0.046 0.000 2.418 746 E HA -0.072 4.278 4.350 0.000 0.000 0.197 746 E C 0.195 176.847 176.600 0.087 0.000 1.026 746 E CA 0.283 56.722 56.400 0.065 0.000 0.862 746 E CB 0.032 29.759 29.700 0.046 0.000 0.799 746 E HN 0.090 nan 8.360 nan 0.000 0.518 750 Y N 1.124 121.286 120.300 -0.230 0.000 2.717 750 Y HA 0.440 4.990 4.550 0.000 0.000 0.330 750 Y C -0.255 175.715 175.900 0.117 0.000 1.217 750 Y CA 1.154 59.237 58.100 -0.028 0.000 1.506 750 Y CB 0.331 38.792 38.460 0.002 0.000 1.268 750 Y HN 0.238 nan 8.280 nan 0.000 0.561 751 S N 7.380 122.738 115.700 -0.570 0.000 2.557 751 S HA 0.173 4.643 4.470 0.000 0.000 0.291 751 S C 0.146 174.290 174.600 -0.760 0.000 1.116 751 S CA -0.802 57.080 58.200 -0.530 0.000 0.992 751 S CB 0.953 64.023 63.200 -0.216 0.000 1.028 751 S HN 0.753 nan 8.310 nan 0.000 0.484 752 F N 3.258 122.840 119.950 -0.613 0.000 2.161 752 F HA -0.113 4.414 4.527 0.000 0.000 0.300 752 F C 2.273 178.013 175.800 -0.101 0.000 1.089 752 F CA 1.660 59.566 58.000 -0.156 0.000 1.282 752 F CB -0.627 38.481 39.000 0.180 0.000 1.010 752 F HN 0.564 nan 8.300 nan 0.000 0.485 753 S N -0.081 115.516 115.700 -0.173 0.000 2.400 753 S HA -0.213 4.257 4.470 0.000 0.000 0.232 753 S C 1.849 176.325 174.600 -0.206 0.000 1.025 753 S CA 1.574 59.640 58.200 -0.223 0.000 0.993 753 S CB -0.242 62.877 63.200 -0.134 0.000 0.808 753 S HN 0.446 nan 8.310 nan 0.000 0.478 754 K N 0.660 120.946 120.400 -0.191 0.000 2.361 754 K HA 0.152 4.472 4.320 0.000 0.000 0.196 754 K C 1.085 177.632 176.600 -0.089 0.000 1.039 754 K CA 0.101 56.309 56.287 -0.132 0.000 1.001 754 K CB 0.236 32.665 32.500 -0.118 0.000 0.795 754 K HN 0.386 nan 8.250 nan 0.000 0.495 755 E N 0.000 120.148 120.200 -0.087 0.000 2.725 755 E HA 0.000 4.350 4.350 0.000 0.000 0.291 755 E CA 0.000 56.453 56.400 0.089 0.000 0.976 755 E CB 0.000 29.925 29.700 0.376 0.000 0.812 755 E HN 0.000 nan 8.360 nan 0.000 0.440