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 1sgf_1_G DATA FIRST_RESID 16 DATA SEQUENCE IVGGFKcEKN SQPWHVAVYR YXTQYLcGGV LLDPNWVLTA AHcYDDXNYK DATA SEQUENCE VWLGKNNLFK XDESAQHRFV SKAIPHPGFL EYDYSNDLML LRLSKPADIT DATA SEQUENCE DTVKPITLPT XXEEPKLGST cLASGWGSIT PTKFQFTDDL YcVNLKLLPN DATA SEQUENCE EDcAKAHIEK VTDAMLcAGE GGKDTcKGDS GGPLIcDXXX XGVLQGITSW DATA SEQUENCE GHTPcGPDMP GVYTKLNKFT SWIKDTMAKN P 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.100 176.117 -0.029 0.000 1.063 16 I CA 0.000 61.269 61.300 -0.052 0.000 1.566 16 I CB 0.000 37.986 38.000 -0.023 0.000 1.214 17 V N 1.819 121.741 119.914 0.013 0.000 2.427 17 V HA 0.972 5.096 4.120 0.005 0.000 0.286 17 V C 0.963 177.101 176.094 0.075 0.000 1.034 17 V CA 0.470 62.792 62.300 0.037 0.000 0.893 17 V CB 1.155 33.003 31.823 0.041 0.000 0.982 17 V HN 1.408 nan 8.190 nan 0.000 0.452 18 G N 2.404 111.265 108.800 0.100 0.000 2.182 18 G HA2 0.032 3.995 3.960 0.005 0.000 0.248 18 G HA3 0.032 3.995 3.960 0.005 0.000 0.248 18 G C 0.374 175.361 174.900 0.146 0.000 1.042 18 G CA 0.166 45.334 45.100 0.114 0.000 0.775 18 G HN 1.771 nan 8.290 nan 0.000 0.501 19 G N -0.856 108.062 108.800 0.196 0.000 2.887 19 G HA2 0.988 4.951 3.960 0.005 0.000 0.277 19 G HA3 0.988 4.951 3.960 0.005 0.000 0.277 19 G C -0.411 174.581 174.900 0.153 0.000 1.346 19 G CA -0.626 44.578 45.100 0.173 0.000 1.058 19 G HN 1.231 nan 8.290 nan 0.000 0.535 20 F N -1.627 118.231 119.950 -0.152 0.000 2.563 20 F HA 0.772 5.302 4.527 0.005 0.000 0.316 20 F C -0.367 175.070 175.800 -0.605 0.000 1.076 20 F CA -1.779 56.010 58.000 -0.351 0.000 0.921 20 F CB 1.320 40.206 39.000 -0.191 0.000 1.209 20 F HN 0.239 nan 8.300 nan 0.000 0.462 21 K N 2.157 122.148 120.400 -0.682 0.000 2.484 21 K HA 0.213 4.536 4.320 0.005 0.000 0.280 21 K C -0.286 176.121 176.600 -0.320 0.000 1.013 21 K CA -0.086 55.812 56.287 -0.648 0.000 1.029 21 K CB -0.163 32.113 32.500 -0.373 0.000 0.902 21 K HN 0.717 nan 8.250 nan 0.000 0.481 22 c N 1.968 120.354 118.600 -0.357 0.000 2.758 22 c HA -0.008 4.565 4.570 0.005 0.000 0.371 22 c C 1.030 175.065 174.090 -0.093 0.000 1.342 22 c CA -0.431 55.741 56.329 -0.262 0.000 2.257 22 c CB -0.259 42.069 42.510 -0.304 0.000 2.621 22 c HN 0.757 nan 8.230 nan 0.000 0.730 23 E N 0.956 121.131 120.200 -0.042 0.000 1.986 23 E HA 0.131 4.484 4.350 0.005 0.000 0.264 23 E C 0.810 177.374 176.600 -0.060 0.000 1.023 23 E CA -0.175 56.214 56.400 -0.018 0.000 0.834 23 E CB 0.117 29.830 29.700 0.023 0.000 1.111 23 E HN 0.612 nan 8.360 nan 0.000 0.417 24 K N 2.638 123.002 120.400 -0.061 0.000 2.382 24 K HA -0.366 3.957 4.320 0.005 0.000 0.225 24 K C 1.018 177.560 176.600 -0.097 0.000 0.701 24 K CA 2.602 58.849 56.287 -0.067 0.000 1.137 24 K CB -0.431 32.043 32.500 -0.043 0.000 0.818 24 K HN 0.382 nan 8.250 nan 0.000 0.706 25 N N -0.082 118.565 118.700 -0.089 0.000 2.383 25 N HA 0.032 4.775 4.740 0.005 0.000 0.192 25 N C 1.049 176.449 175.510 -0.183 0.000 1.141 25 N CA 0.897 53.876 53.050 -0.118 0.000 0.851 25 N CB 0.016 38.458 38.487 -0.076 0.000 0.976 25 N HN 0.422 nan 8.380 nan 0.000 0.465 26 S N -0.210 115.384 115.700 -0.178 0.000 2.387 26 S HA -0.127 4.346 4.470 0.005 0.000 0.230 26 S C 0.726 175.033 174.600 -0.487 0.000 1.035 26 S CA 1.009 59.085 58.200 -0.207 0.000 1.014 26 S CB -0.056 63.073 63.200 -0.119 0.000 0.836 26 S HN 0.191 nan 8.310 nan 0.000 0.466 27 Q N 1.010 120.452 119.800 -0.597 0.000 2.849 27 Q HA 0.354 4.697 4.340 0.005 0.000 0.289 27 Q C -2.453 172.995 176.000 -0.920 0.000 1.012 27 Q CA -1.686 53.470 55.803 -1.079 0.000 0.899 27 Q CB 1.251 29.613 28.738 -0.626 0.000 1.235 27 Q HN 0.363 nan 8.270 nan 0.000 0.457 28 P HA -0.083 nan 4.420 nan 0.000 0.229 28 P C 0.720 177.934 177.300 -0.142 0.000 1.160 28 P CA 0.683 63.574 63.100 -0.348 0.000 0.777 28 P CB -0.044 31.546 31.700 -0.184 0.000 0.814 29 W N -2.017 119.335 121.300 0.087 0.000 2.770 29 W HA 0.134 4.797 4.660 0.005 0.000 0.256 29 W C 0.743 177.319 176.519 0.095 0.000 1.291 29 W CA -0.244 57.148 57.345 0.078 0.000 1.396 29 W CB -1.991 27.502 29.460 0.055 0.000 1.114 29 W HN -0.029 nan 8.180 nan 0.000 0.637 30 H N 1.101 120.134 119.070 -0.061 0.000 2.886 30 H HA 0.336 4.895 4.556 0.005 0.000 0.329 30 H C -0.473 174.951 175.328 0.160 0.000 1.044 30 H CA 0.340 56.417 56.048 0.048 0.000 1.456 30 H CB 0.698 30.379 29.762 -0.135 0.000 1.464 30 H HN -0.145 nan 8.280 nan 0.000 0.573 31 V N 3.179 123.171 119.914 0.130 0.000 3.001 31 V HA 0.664 4.787 4.120 0.005 0.000 0.314 31 V C -0.617 175.753 176.094 0.460 0.000 1.099 31 V CA -0.549 61.932 62.300 0.302 0.000 0.989 31 V CB 2.062 33.988 31.823 0.171 0.000 1.040 31 V HN 0.945 nan 8.190 nan 0.000 0.434 32 A N 2.536 125.682 122.820 0.543 0.000 2.291 32 A HA 0.784 5.107 4.320 0.005 0.000 0.311 32 A C -0.916 176.869 177.584 0.336 0.000 1.224 32 A CA -0.470 51.890 52.037 0.539 0.000 0.821 32 A CB 1.216 20.572 19.000 0.593 0.000 1.172 32 A HN 0.664 nan 8.150 nan 0.000 0.494 33 V N 3.425 123.376 119.914 0.063 0.000 2.406 33 V HA 0.324 4.447 4.120 0.005 0.000 0.272 33 V C -0.671 175.345 176.094 -0.130 0.000 1.043 33 V CA -0.143 62.177 62.300 0.033 0.000 0.915 33 V CB 0.015 31.830 31.823 -0.014 0.000 0.988 33 V HN 0.762 nan 8.190 nan 0.000 0.466 34 Y N 3.175 123.423 120.300 -0.086 0.000 2.528 34 Y HA 0.617 5.170 4.550 0.005 0.000 0.335 34 Y C 0.584 176.395 175.900 -0.148 0.000 1.093 34 Y CA -0.986 57.038 58.100 -0.127 0.000 1.134 34 Y CB 1.556 39.922 38.460 -0.158 0.000 1.253 34 Y HN 0.397 nan 8.280 nan 0.000 0.478 35 R N 3.292 123.779 120.500 -0.021 0.000 2.363 35 R HA 0.272 4.615 4.340 0.005 0.000 0.297 35 R C -1.628 174.679 176.300 0.011 0.000 1.208 35 R CA -0.351 55.657 56.100 -0.152 0.000 1.121 35 R CB -0.419 29.797 30.300 -0.139 0.000 1.124 35 R HN 0.839 nan 8.270 nan 0.000 0.561 39 Q N 0.963 120.873 119.800 0.183 0.000 2.256 39 Q HA 0.596 4.939 4.340 0.005 0.000 0.257 39 Q C -1.118 174.886 176.000 0.006 0.000 0.936 39 Q CA -0.802 55.077 55.803 0.126 0.000 0.903 39 Q CB 1.623 30.392 28.738 0.052 0.000 1.263 39 Q HN 0.393 nan 8.270 nan 0.000 0.440 40 Y N 2.041 122.175 120.300 -0.275 0.000 2.597 40 Y HA -0.020 4.532 4.550 0.005 0.000 0.336 40 Y C -0.046 175.683 175.900 -0.285 0.000 1.216 40 Y CA 0.593 58.323 58.100 -0.616 0.000 1.463 40 Y CB 0.474 38.708 38.460 -0.377 0.000 1.303 40 Y HN 0.711 nan 8.280 nan 0.000 0.576 41 L N 3.946 124.660 121.223 -0.849 0.000 2.666 41 L HA 0.396 4.740 4.340 0.005 0.000 0.184 41 L C -0.396 176.186 176.870 -0.480 0.000 1.092 41 L CA 0.677 55.247 54.840 -0.450 0.000 0.857 41 L CB 0.484 42.384 42.059 -0.266 0.000 1.281 41 L HN 0.756 nan 8.230 nan 0.000 0.489 42 c N -1.901 116.310 118.600 -0.648 0.000 3.284 42 c HA 0.739 5.312 4.570 0.005 0.000 0.348 42 c C 0.385 174.351 174.090 -0.207 0.000 1.448 42 c CA -0.769 55.369 56.329 -0.319 0.000 1.223 42 c CB 0.807 43.219 42.510 -0.163 0.000 1.588 42 c HN 0.518 nan 8.230 nan 0.000 0.451 43 G N -0.561 108.265 108.800 0.043 0.000 2.557 43 G HA2 0.787 4.750 3.960 0.005 0.000 0.302 43 G HA3 0.787 4.750 3.960 0.005 0.000 0.302 43 G C -0.270 174.601 174.900 -0.048 0.000 1.311 43 G CA 0.209 45.381 45.100 0.120 0.000 1.030 43 G HN 1.479 nan 8.290 nan 0.000 0.509 44 G N -2.751 105.949 108.800 -0.167 0.000 2.550 44 G HA2 0.559 4.522 3.960 0.005 0.000 0.293 44 G HA3 0.559 4.522 3.960 0.005 0.000 0.293 44 G C -2.044 172.796 174.900 -0.100 0.000 1.402 44 G CA -0.215 44.826 45.100 -0.097 0.000 0.784 44 G HN 1.264 nan 8.290 nan 0.000 0.482 45 V N 0.123 120.046 119.914 0.014 0.000 2.638 45 V HA 0.664 4.787 4.120 0.005 0.000 0.306 45 V C -1.060 175.112 176.094 0.130 0.000 1.052 45 V CA -0.849 61.515 62.300 0.107 0.000 0.885 45 V CB 1.554 33.428 31.823 0.084 0.000 0.999 45 V HN 0.869 nan 8.190 nan 0.000 0.424 46 L N 6.703 128.044 121.223 0.196 0.000 2.281 46 L HA 0.464 4.807 4.340 0.005 0.000 0.285 46 L C 0.335 177.300 176.870 0.158 0.000 1.074 46 L CA 0.660 55.607 54.840 0.177 0.000 0.817 46 L CB 1.045 43.218 42.059 0.190 0.000 1.168 46 L HN 0.730 nan 8.230 nan 0.000 0.434 47 L N 2.426 123.730 121.223 0.135 0.000 2.445 47 L HA 0.408 4.751 4.340 0.005 0.000 0.207 47 L C -0.054 176.881 176.870 0.108 0.000 1.053 47 L CA 0.043 54.940 54.840 0.095 0.000 0.841 47 L CB 0.110 42.205 42.059 0.059 0.000 1.074 47 L HN 0.572 nan 8.230 nan 0.000 0.479 48 D N -1.601 118.900 120.400 0.167 0.000 2.732 48 D HA 0.278 4.921 4.640 0.005 0.000 0.229 48 D C -2.082 174.324 176.300 0.177 0.000 1.152 48 D CA -1.867 52.242 54.000 0.181 0.000 0.854 48 D CB 2.503 43.466 40.800 0.271 0.000 1.590 48 D HN -0.332 nan 8.370 nan 0.000 0.468 49 P HA -0.098 nan 4.420 nan 0.000 0.217 49 P C -0.415 176.918 177.300 0.055 0.000 1.148 49 P CA 1.373 64.524 63.100 0.085 0.000 0.834 49 P CB -0.055 31.684 31.700 0.065 0.000 0.783 50 N N -3.578 115.154 118.700 0.054 0.000 2.535 50 N HA 0.266 5.009 4.740 0.005 0.000 0.294 50 N C -1.155 174.160 175.510 -0.325 0.000 1.408 50 N CA -0.695 52.284 53.050 -0.118 0.000 0.927 50 N CB -0.076 38.305 38.487 -0.177 0.000 1.276 50 N HN 0.085 nan 8.380 nan 0.000 0.505 51 W N 0.501 121.803 121.300 0.004 0.000 3.827 51 W HA 0.425 5.088 4.660 0.005 0.000 0.307 51 W C -1.336 175.185 176.519 0.003 0.000 1.204 51 W CA -0.766 56.575 57.345 -0.007 0.000 1.250 51 W CB 1.446 30.895 29.460 -0.019 0.000 1.281 51 W HN -0.242 nan 8.180 nan 0.000 0.494 52 V N 4.200 124.267 119.914 0.255 0.000 2.769 52 V HA 0.593 4.716 4.120 0.005 0.000 0.312 52 V C -1.067 175.111 176.094 0.140 0.000 1.061 52 V CA -1.084 61.309 62.300 0.154 0.000 0.931 52 V CB 1.952 33.825 31.823 0.084 0.000 1.010 52 V HN 0.348 nan 8.190 nan 0.000 0.433 53 L N 3.182 124.459 121.223 0.090 0.000 2.362 53 L HA 0.893 5.236 4.340 0.005 0.000 0.275 53 L C -0.300 176.572 176.870 0.003 0.000 0.998 53 L CA 0.670 55.544 54.840 0.057 0.000 0.820 53 L CB 1.910 44.004 42.059 0.058 0.000 1.270 53 L HN 0.848 nan 8.230 nan 0.000 0.415 54 T N 2.919 117.450 114.554 -0.038 0.000 2.778 54 T HA 0.846 5.199 4.350 0.005 0.000 0.293 54 T C -0.972 173.641 174.700 -0.145 0.000 1.144 54 T CA -0.034 62.010 62.100 -0.092 0.000 1.010 54 T CB 1.254 70.053 68.868 -0.116 0.000 1.325 54 T HN 0.946 nan 8.240 nan 0.000 0.515 55 A N 0.668 123.350 122.820 -0.231 0.000 2.371 55 A HA 0.683 5.006 4.320 0.005 0.000 0.257 55 A C 1.608 178.936 177.584 -0.425 0.000 1.089 55 A CA 0.329 52.152 52.037 -0.357 0.000 0.794 55 A CB -0.089 18.592 19.000 -0.533 0.000 1.029 55 A HN 1.228 nan 8.150 nan 0.000 0.488 56 A N 0.981 123.508 122.820 -0.489 0.000 1.902 56 A HA -0.154 4.169 4.320 0.005 0.000 0.217 56 A C 1.678 178.950 177.584 -0.521 0.000 1.181 56 A CA 1.686 53.404 52.037 -0.532 0.000 0.623 56 A CB -1.055 17.457 19.000 -0.813 0.000 0.818 56 A HN 1.080 nan 8.150 nan 0.000 0.443 57 H N -2.041 116.676 119.070 -0.589 0.000 2.568 57 H HA 0.037 4.597 4.556 0.006 0.000 0.275 57 H C 0.767 176.054 175.328 -0.068 0.000 1.028 57 H CA 0.910 56.786 56.048 -0.287 0.000 1.173 57 H CB -0.707 28.932 29.762 -0.206 0.000 1.335 57 H HN 0.394 nan 8.280 nan 0.000 0.614 58 c N 0.764 119.257 118.600 -0.179 0.000 2.693 58 c HA 0.091 4.664 4.570 0.005 0.000 0.286 58 c C 0.529 174.719 174.090 0.165 0.000 1.277 58 c CA -0.738 55.571 56.329 -0.034 0.000 1.705 58 c CB -2.304 40.131 42.510 -0.126 0.000 1.879 58 c HN 0.510 nan 8.230 nan 0.000 0.607 59 Y N 2.849 123.187 120.300 0.062 0.000 2.677 59 Y HA 0.171 4.723 4.550 0.005 0.000 0.335 59 Y C 0.628 176.594 175.900 0.109 0.000 1.162 59 Y CA 1.076 59.279 58.100 0.171 0.000 1.483 59 Y CB -0.186 38.342 38.460 0.112 0.000 1.209 59 Y HN 0.404 nan 8.280 nan 0.000 0.528 60 D N 2.293 122.493 120.400 -0.334 0.000 2.989 60 D HA 0.159 4.802 4.640 0.005 0.000 0.284 60 D C -1.230 174.674 176.300 -0.660 0.000 1.212 60 D CA -0.317 53.439 54.000 -0.406 0.000 1.055 60 D CB 1.486 42.085 40.800 -0.334 0.000 1.351 60 D HN 0.566 nan 8.370 nan 0.000 0.611 64 Y N 1.631 121.802 120.300 -0.215 0.000 2.327 64 Y HA 0.430 4.983 4.550 0.005 0.000 0.325 64 Y C 0.148 175.997 175.900 -0.084 0.000 0.999 64 Y CA -0.745 57.272 58.100 -0.139 0.000 1.195 64 Y CB 1.609 40.012 38.460 -0.094 0.000 1.132 64 Y HN 0.144 nan 8.280 nan 0.000 0.455 65 K N 1.994 122.414 120.400 0.034 0.000 2.095 65 K HA 0.776 5.099 4.320 0.005 0.000 0.252 65 K C -1.169 175.445 176.600 0.024 0.000 0.977 65 K CA -0.997 55.265 56.287 -0.041 0.000 0.900 65 K CB 2.272 34.676 32.500 -0.160 0.000 1.060 65 K HN 0.391 nan 8.250 nan 0.000 0.449 66 V N 2.636 122.536 119.914 -0.022 0.000 2.524 66 V HA 0.178 4.301 4.120 0.005 0.000 0.297 66 V C -1.235 174.953 176.094 0.156 0.000 1.035 66 V CA -0.905 61.452 62.300 0.095 0.000 0.867 66 V CB 1.412 33.282 31.823 0.078 0.000 1.004 66 V HN 0.695 nan 8.190 nan 0.000 0.426 67 W N 6.576 127.915 121.300 0.065 0.000 2.331 67 W HA 0.701 5.364 4.660 0.005 0.000 0.306 67 W C -0.784 175.795 176.519 0.100 0.000 1.162 67 W CA -1.182 56.181 57.345 0.030 0.000 1.232 67 W CB 1.249 30.695 29.460 -0.023 0.000 1.235 67 W HN 0.355 nan 8.180 nan 0.000 0.479 68 L N 3.888 125.298 121.223 0.312 0.000 2.346 68 L HA 0.595 4.938 4.340 0.005 0.000 0.276 68 L C 1.013 177.930 176.870 0.079 0.000 1.006 68 L CA -0.621 54.326 54.840 0.178 0.000 0.817 68 L CB 1.843 43.984 42.059 0.138 0.000 1.272 68 L HN 0.695 nan 8.230 nan 0.000 0.421 69 G N 1.353 110.193 108.800 0.066 0.000 2.289 69 G HA2 -0.190 3.773 3.960 0.005 0.000 0.280 69 G HA3 -0.190 3.773 3.960 0.005 0.000 0.280 69 G C -0.240 174.622 174.900 -0.062 0.000 1.089 69 G CA -0.335 44.765 45.100 -0.000 0.000 0.939 69 G HN 0.335 nan 8.290 nan 0.000 0.499 70 K N -0.852 119.540 120.400 -0.013 0.000 2.259 70 K HA 0.483 4.806 4.320 0.005 0.000 0.249 70 K C 0.816 177.515 176.600 0.166 0.000 0.942 70 K CA -0.802 55.433 56.287 -0.087 0.000 0.816 70 K CB 1.668 33.912 32.500 -0.426 0.000 1.155 70 K HN 0.207 nan 8.250 nan 0.000 0.428 71 N N 0.137 118.889 118.700 0.087 0.000 2.503 71 N HA -0.012 4.731 4.740 0.005 0.000 0.210 71 N C -0.469 175.194 175.510 0.255 0.000 1.077 71 N CA -0.014 53.120 53.050 0.141 0.000 0.855 71 N CB 0.478 38.977 38.487 0.020 0.000 1.323 71 N HN 0.370 nan 8.380 nan 0.000 0.452 72 N N 0.754 119.525 118.700 0.118 0.000 2.430 72 N HA 0.223 4.966 4.740 0.005 0.000 0.290 72 N C -0.034 175.445 175.510 -0.051 0.000 1.063 72 N CA -0.160 52.969 53.050 0.132 0.000 0.883 72 N CB 1.620 40.174 38.487 0.112 0.000 1.465 72 N HN -0.003 nan 8.380 nan 0.000 0.493 73 L N 2.125 123.295 121.223 -0.088 0.000 2.353 73 L HA 0.006 4.349 4.340 0.005 0.000 0.220 73 L C 0.656 177.439 176.870 -0.145 0.000 1.133 73 L CA 1.107 55.812 54.840 -0.226 0.000 0.798 73 L CB -0.249 41.709 42.059 -0.169 0.000 0.922 73 L HN 0.453 nan 8.230 nan 0.000 0.445 74 F N -0.855 119.083 119.950 -0.020 0.000 2.661 74 F HA 0.232 4.762 4.527 0.005 0.000 0.306 74 F C 1.189 176.995 175.800 0.010 0.000 1.094 74 F CA -0.277 57.737 58.000 0.024 0.000 1.254 74 F CB 0.233 39.250 39.000 0.028 0.000 1.040 74 F HN -0.171 nan 8.300 nan 0.000 0.562 78 E N 0.003 120.173 120.200 -0.050 0.000 2.316 78 E HA 0.522 4.875 4.350 0.005 0.000 0.258 78 E C 0.661 177.241 176.600 -0.033 0.000 0.952 78 E CA -0.516 55.849 56.400 -0.058 0.000 0.818 78 E CB 1.280 30.913 29.700 -0.112 0.000 1.260 78 E HN 0.310 nan 8.360 nan 0.000 0.416 79 S N -1.367 114.328 115.700 -0.007 0.000 2.647 79 S HA -0.371 4.102 4.470 0.005 0.000 0.292 79 S C 0.769 175.367 174.600 -0.003 0.000 1.347 79 S CA 1.145 59.341 58.200 -0.006 0.000 1.301 79 S CB -1.917 61.273 63.200 -0.016 0.000 1.620 79 S HN 0.674 nan 8.310 nan 0.000 0.774 80 A N 1.028 123.841 122.820 -0.012 0.000 2.292 80 A HA 0.655 4.978 4.320 0.005 0.000 0.265 80 A C 0.389 178.014 177.584 0.070 0.000 1.133 80 A CA 0.040 52.076 52.037 -0.003 0.000 0.807 80 A CB 0.260 19.209 19.000 -0.086 0.000 1.102 80 A HN 0.580 nan 8.150 nan 0.000 0.502 81 Q N -1.199 118.680 119.800 0.132 0.000 2.590 81 Q HA 0.443 4.786 4.340 0.005 0.000 0.295 81 Q C -1.521 174.650 176.000 0.286 0.000 0.973 81 Q CA -0.717 55.173 55.803 0.146 0.000 0.768 81 Q CB 2.340 31.116 28.738 0.065 0.000 1.479 81 Q HN 0.960 nan 8.270 nan 0.000 0.419 82 H N -0.194 118.901 119.070 0.041 0.000 3.096 82 H HA 0.555 5.114 4.556 0.005 0.000 0.335 82 H C -1.340 173.849 175.328 -0.232 0.000 0.990 82 H CA -0.958 55.039 56.048 -0.085 0.000 1.393 82 H CB 1.139 30.746 29.762 -0.258 0.000 1.742 82 H HN 0.408 nan 8.280 nan 0.000 0.501 83 R N 2.999 123.372 120.500 -0.211 0.000 2.778 83 R HA 0.413 4.756 4.340 0.005 0.000 0.277 83 R C -0.767 175.363 176.300 -0.284 0.000 0.977 83 R CA -0.931 55.020 56.100 -0.249 0.000 0.950 83 R CB 1.333 31.582 30.300 -0.085 0.000 1.165 83 R HN 0.362 nan 8.270 nan 0.000 0.474 84 F N -0.203 119.723 119.950 -0.041 0.000 2.378 84 F HA 0.385 4.915 4.527 0.005 0.000 0.325 84 F C 0.662 176.438 175.800 -0.039 0.000 1.097 84 F CA -0.741 57.240 58.000 -0.031 0.000 1.079 84 F CB 1.052 40.027 39.000 -0.042 0.000 1.240 84 F HN -0.056 nan 8.300 nan 0.000 0.519 85 V N 1.516 121.535 119.914 0.177 0.000 2.394 85 V HA 0.182 4.305 4.120 0.005 0.000 0.282 85 V C 0.334 176.461 176.094 0.056 0.000 1.031 85 V CA -0.240 62.108 62.300 0.079 0.000 0.881 85 V CB 1.383 33.270 31.823 0.108 0.000 0.982 85 V HN 0.944 nan 8.190 nan 0.000 0.451 86 S N 3.205 118.893 115.700 -0.021 0.000 2.492 86 S HA 0.275 4.748 4.470 0.005 0.000 0.218 86 S C 0.459 175.044 174.600 -0.026 0.000 1.016 86 S CA -0.073 58.107 58.200 -0.033 0.000 0.916 86 S CB 0.289 63.448 63.200 -0.069 0.000 0.791 86 S HN 0.620 nan 8.310 nan 0.000 0.513 87 K N 0.346 120.717 120.400 -0.048 0.000 2.543 87 K HA 0.671 4.994 4.320 0.005 0.000 0.255 87 K C -2.017 174.599 176.600 0.028 0.000 0.934 87 K CA -0.412 55.874 56.287 -0.002 0.000 0.810 87 K CB 2.239 34.724 32.500 -0.025 0.000 1.315 87 K HN 0.196 nan 8.250 nan 0.000 0.433 88 A N 4.298 127.180 122.820 0.105 0.000 2.318 88 A HA 0.681 5.004 4.320 0.005 0.000 0.317 88 A C -1.014 176.692 177.584 0.202 0.000 1.159 88 A CA -0.687 51.420 52.037 0.117 0.000 0.799 88 A CB 0.608 19.705 19.000 0.162 0.000 1.194 88 A HN 0.501 nan 8.150 nan 0.000 0.479 89 I N 3.833 124.533 120.570 0.218 0.000 2.466 89 I HA 0.330 4.503 4.170 0.005 0.000 0.279 89 I C -2.855 173.474 176.117 0.353 0.000 1.033 89 I CA -2.227 59.229 61.300 0.260 0.000 1.123 89 I CB 1.097 39.219 38.000 0.204 0.000 1.237 89 I HN 0.277 nan 8.210 nan 0.000 0.460 90 P HA 0.276 nan 4.420 nan 0.000 0.290 90 P C -0.231 177.156 177.300 0.144 0.000 1.275 90 P CA -0.296 62.899 63.100 0.157 0.000 0.841 90 P CB 0.744 32.442 31.700 -0.004 0.000 1.042 91 H N 4.027 122.953 119.070 -0.240 0.000 2.928 91 H HA 0.027 4.586 4.556 0.005 0.000 0.338 91 H C -1.468 173.766 175.328 -0.156 0.000 1.047 91 H CA -0.795 54.949 56.048 -0.508 0.000 1.435 91 H CB 0.599 29.830 29.762 -0.884 0.000 1.428 91 H HN 0.244 nan 8.280 nan 0.000 0.590 92 P HA -0.030 nan 4.420 nan 0.000 0.230 92 P C 1.212 178.573 177.300 0.101 0.000 1.158 92 P CA 1.102 64.194 63.100 -0.014 0.000 0.769 92 P CB 0.134 31.795 31.700 -0.066 0.000 0.807 93 G N -1.527 107.463 108.800 0.316 0.000 2.572 93 G HA2 -0.115 3.848 3.960 0.005 0.000 0.216 93 G HA3 -0.115 3.848 3.960 0.005 0.000 0.216 93 G C 0.114 175.082 174.900 0.113 0.000 1.133 93 G CA -0.182 45.051 45.100 0.221 0.000 0.791 93 G HN 0.210 nan 8.290 nan 0.000 0.538 94 F N 1.381 121.341 119.950 0.017 0.000 2.456 94 F HA 0.344 4.874 4.527 0.005 0.000 0.358 94 F C 1.452 177.250 175.800 -0.003 0.000 1.095 94 F CA -0.857 57.140 58.000 -0.005 0.000 1.216 94 F CB 0.866 39.851 39.000 -0.025 0.000 1.125 94 F HN -0.134 nan 8.300 nan 0.000 0.549 95 L N 3.690 124.788 121.223 -0.208 0.000 2.450 95 L HA -0.188 4.155 4.340 0.005 0.000 0.225 95 L C 0.638 177.401 176.870 -0.179 0.000 1.145 95 L CA 1.122 55.914 54.840 -0.081 0.000 0.801 95 L CB -0.695 41.383 42.059 0.031 0.000 0.924 95 L HN 0.618 nan 8.230 nan 0.000 0.447 96 E N -0.172 119.827 120.200 -0.335 0.000 2.110 96 E HA 0.103 4.456 4.350 0.005 0.000 0.300 96 E C -0.793 175.548 176.600 -0.432 0.000 1.278 96 E CA -0.253 55.978 56.400 -0.282 0.000 1.365 96 E CB -0.079 29.505 29.700 -0.194 0.000 1.283 96 E HN 0.214 nan 8.360 nan 0.000 0.490 97 Y N 0.617 120.711 120.300 -0.344 0.000 2.314 97 Y HA 0.176 4.728 4.550 0.003 0.000 0.334 97 Y C 0.733 176.209 175.900 -0.705 0.000 1.266 97 Y CA -0.513 57.241 58.100 -0.577 0.000 1.391 97 Y CB 0.681 38.647 38.460 -0.822 0.000 1.306 97 Y HN 0.146 nan 8.280 nan 0.000 0.558 98 D N 0.725 120.787 120.400 -0.564 0.000 2.446 98 D HA 0.191 4.834 4.640 0.005 0.000 0.251 98 D C -1.367 174.643 176.300 -0.483 0.000 1.137 98 D CA -0.593 53.147 54.000 -0.434 0.000 0.890 98 D CB -0.009 40.648 40.800 -0.239 0.000 1.071 98 D HN 0.358 nan 8.370 nan 0.000 0.528 99 Y N 1.979 122.169 120.300 -0.183 0.000 2.801 99 Y HA 0.211 4.763 4.550 0.004 0.000 0.340 99 Y C 2.031 178.035 175.900 0.174 0.000 1.088 99 Y CA -0.424 57.653 58.100 -0.038 0.000 1.444 99 Y CB -0.153 38.286 38.460 -0.035 0.000 1.251 99 Y HN 0.223 nan 8.280 nan 0.000 0.522 100 S N 0.768 116.571 115.700 0.170 0.000 2.492 100 S HA -0.247 4.226 4.470 0.005 0.000 0.234 100 S C 0.989 175.724 174.600 0.225 0.000 1.050 100 S CA 1.508 59.828 58.200 0.201 0.000 1.203 100 S CB -0.408 62.854 63.200 0.103 0.000 1.161 100 S HN 0.600 nan 8.310 nan 0.000 0.417 101 N N 2.541 121.326 118.700 0.141 0.000 3.178 101 N HA 0.048 4.791 4.740 0.005 0.000 0.300 101 N C -1.029 174.450 175.510 -0.051 0.000 1.242 101 N CA 0.096 53.074 53.050 -0.121 0.000 1.192 101 N CB -0.078 38.207 38.487 -0.337 0.000 1.463 101 N HN 0.286 nan 8.380 nan 0.000 0.539 102 D N 1.833 122.255 120.400 0.038 0.000 2.470 102 D HA 0.229 4.872 4.640 0.005 0.000 0.226 102 D C -0.785 175.345 176.300 -0.285 0.000 1.196 102 D CA -0.104 53.851 54.000 -0.074 0.000 0.979 102 D CB 0.216 41.091 40.800 0.125 0.000 1.059 102 D HN 0.212 nan 8.370 nan 0.000 0.515 103 L N 3.254 124.248 121.223 -0.381 0.000 2.556 103 L HA 0.568 4.911 4.340 0.005 0.000 0.257 103 L C -1.707 175.040 176.870 -0.205 0.000 0.955 103 L CA -0.558 54.074 54.840 -0.347 0.000 0.850 103 L CB 2.116 43.806 42.059 -0.615 0.000 1.398 103 L HN 0.287 nan 8.230 nan 0.000 0.412 104 M N 4.416 123.985 119.600 -0.052 0.000 2.325 104 M HA 0.515 4.998 4.480 0.005 0.000 0.285 104 M C -2.196 174.187 176.300 0.138 0.000 1.119 104 M CA -0.386 54.961 55.300 0.078 0.000 0.959 104 M CB 1.749 34.332 32.600 -0.029 0.000 1.737 104 M HN 0.520 nan 8.290 nan 0.000 0.486 105 L N 4.551 125.919 121.223 0.241 0.000 2.307 105 L HA 0.571 4.914 4.340 0.005 0.000 0.282 105 L C -1.320 175.686 176.870 0.226 0.000 1.051 105 L CA -0.933 54.038 54.840 0.218 0.000 0.804 105 L CB 1.703 43.820 42.059 0.097 0.000 1.197 105 L HN 0.615 nan 8.230 nan 0.000 0.431 106 L N 4.720 126.070 121.223 0.211 0.000 2.353 106 L HA 0.386 4.729 4.340 0.005 0.000 0.270 106 L C -0.062 176.798 176.870 -0.016 0.000 1.003 106 L CA -0.022 54.829 54.840 0.018 0.000 0.862 106 L CB 1.248 43.234 42.059 -0.122 0.000 1.221 106 L HN 0.454 nan 8.230 nan 0.000 0.430 107 R N 4.092 124.428 120.500 -0.273 0.000 2.298 107 R HA 0.461 4.804 4.340 0.005 0.000 0.310 107 R C -0.641 175.419 176.300 -0.400 0.000 1.068 107 R CA -0.520 55.121 56.100 -0.765 0.000 0.957 107 R CB 0.517 30.000 30.300 -1.362 0.000 1.003 107 R HN 0.570 nan 8.270 nan 0.000 0.454 108 L N 2.368 123.389 121.223 -0.338 0.000 2.452 108 L HA 0.038 4.381 4.340 0.005 0.000 0.267 108 L C 1.678 178.454 176.870 -0.157 0.000 1.188 108 L CA -0.042 54.697 54.840 -0.169 0.000 0.821 108 L CB 1.270 43.264 42.059 -0.108 0.000 1.102 108 L HN 0.739 nan 8.230 nan 0.000 0.470 109 S N 1.209 116.875 115.700 -0.057 0.000 2.326 109 S HA -0.047 4.426 4.470 0.005 0.000 0.211 109 S C 0.522 175.094 174.600 -0.046 0.000 1.031 109 S CA 0.744 58.923 58.200 -0.035 0.000 0.985 109 S CB 0.131 63.361 63.200 0.049 0.000 0.961 109 S HN 0.661 nan 8.310 nan 0.000 0.436 110 K N 1.746 122.135 120.400 -0.018 0.000 2.159 110 K HA 0.562 4.885 4.320 0.005 0.000 0.266 110 K C -3.037 173.540 176.600 -0.038 0.000 0.975 110 K CA -2.249 54.022 56.287 -0.028 0.000 0.865 110 K CB 1.093 33.584 32.500 -0.014 0.000 1.087 110 K HN 0.073 nan 8.250 nan 0.000 0.446 111 P HA -0.116 nan 4.420 nan 0.000 0.269 111 P C -0.746 176.548 177.300 -0.010 0.000 1.211 111 P CA -0.023 63.061 63.100 -0.027 0.000 0.781 111 P CB 0.464 32.155 31.700 -0.015 0.000 0.877 112 A N 1.533 124.357 122.820 0.007 0.000 2.440 112 A HA 0.155 4.478 4.320 0.005 0.000 0.251 112 A C 0.156 177.755 177.584 0.025 0.000 1.089 112 A CA 0.006 52.057 52.037 0.023 0.000 0.779 112 A CB -0.386 18.643 19.000 0.049 0.000 1.022 112 A HN 0.485 nan 8.150 nan 0.000 0.492 113 D N 2.603 123.016 120.400 0.021 0.000 2.453 113 D HA 0.251 4.894 4.640 0.005 0.000 0.223 113 D C 0.131 176.449 176.300 0.030 0.000 1.183 113 D CA -0.336 53.677 54.000 0.021 0.000 0.933 113 D CB -0.077 40.731 40.800 0.013 0.000 1.038 113 D HN 0.282 nan 8.370 nan 0.000 0.513 114 I N 3.910 124.502 120.570 0.037 0.000 2.752 114 I HA 0.037 4.210 4.170 0.005 0.000 0.286 114 I C 1.203 177.342 176.117 0.036 0.000 1.180 114 I CA 0.535 61.862 61.300 0.044 0.000 1.404 114 I CB -0.800 37.230 38.000 0.050 0.000 1.389 114 I HN 0.439 nan 8.210 nan 0.000 0.549 115 T N 1.865 116.441 114.554 0.036 0.000 2.564 115 T HA 0.314 4.667 4.350 0.005 0.000 0.265 115 T C 0.715 175.431 174.700 0.027 0.000 0.908 115 T CA -0.581 61.536 62.100 0.027 0.000 1.166 115 T CB 1.341 70.221 68.868 0.020 0.000 1.497 115 T HN 0.446 nan 8.240 nan 0.000 0.484 116 D N 1.357 121.767 120.400 0.017 0.000 2.213 116 D HA -0.004 4.639 4.640 0.005 0.000 0.205 116 D C 1.910 178.209 176.300 -0.002 0.000 0.961 116 D CA 1.881 55.888 54.000 0.012 0.000 0.853 116 D CB 0.016 40.819 40.800 0.005 0.000 0.967 116 D HN 0.753 nan 8.370 nan 0.000 0.496 117 T N -1.699 112.850 114.554 -0.007 0.000 3.086 117 T HA 0.189 4.542 4.350 0.005 0.000 0.250 117 T C 0.548 175.238 174.700 -0.017 0.000 1.074 117 T CA -0.145 61.940 62.100 -0.026 0.000 0.988 117 T CB 0.480 69.332 68.868 -0.026 0.000 0.988 117 T HN -0.216 nan 8.240 nan 0.000 0.530 118 V N 1.782 121.704 119.914 0.013 0.000 2.439 118 V HA 0.514 4.637 4.120 0.005 0.000 0.277 118 V C -0.791 175.345 176.094 0.069 0.000 1.008 118 V CA -0.884 61.441 62.300 0.041 0.000 0.846 118 V CB 1.365 33.216 31.823 0.047 0.000 1.031 118 V HN 0.153 nan 8.190 nan 0.000 0.441 119 K N 4.491 124.953 120.400 0.102 0.000 2.443 119 K HA 0.613 4.936 4.320 0.005 0.000 0.252 119 K C -3.008 173.745 176.600 0.255 0.000 0.933 119 K CA -2.049 54.334 56.287 0.159 0.000 0.792 119 K CB 3.441 36.044 32.500 0.172 0.000 1.185 119 K HN 0.226 nan 8.250 nan 0.000 0.425 120 P HA 0.339 nan 4.420 nan 0.000 0.278 120 P C -0.428 176.977 177.300 0.175 0.000 1.238 120 P CA -0.472 62.746 63.100 0.198 0.000 0.794 120 P CB 0.892 32.668 31.700 0.127 0.000 0.955 121 I N 1.337 121.961 120.570 0.091 0.000 2.460 121 I HA 0.278 4.451 4.170 0.005 0.000 0.298 121 I C -0.203 175.850 176.117 -0.107 0.000 0.989 121 I CA -0.422 60.793 61.300 -0.141 0.000 1.173 121 I CB 1.419 39.086 38.000 -0.555 0.000 1.338 121 I HN 0.234 nan 8.210 nan 0.000 0.456 122 T N 7.286 121.768 114.554 -0.120 0.000 2.897 122 T HA 0.360 4.713 4.350 0.005 0.000 0.294 122 T C 0.164 174.814 174.700 -0.084 0.000 1.004 122 T CA -0.400 61.655 62.100 -0.076 0.000 1.106 122 T CB 0.679 69.512 68.868 -0.058 0.000 0.949 122 T HN 0.343 nan 8.240 nan 0.000 0.520 123 L N 3.422 124.614 121.223 -0.051 0.000 2.473 123 L HA 0.273 4.616 4.340 0.005 0.000 0.268 123 L C -1.819 175.031 176.870 -0.033 0.000 1.215 123 L CA -1.832 52.987 54.840 -0.035 0.000 0.823 123 L CB -0.307 41.744 42.059 -0.014 0.000 1.099 123 L HN 0.410 nan 8.230 nan 0.000 0.483 124 P HA 0.177 nan 4.420 nan 0.000 0.272 124 P C -0.723 176.569 177.300 -0.013 0.000 1.230 124 P CA -0.287 62.801 63.100 -0.021 0.000 0.788 124 P CB 0.851 32.546 31.700 -0.009 0.000 0.949 129 E N 1.679 121.869 120.200 -0.017 0.000 2.244 129 E HA 0.421 4.774 4.350 0.005 0.000 0.260 129 E C -2.385 174.205 176.600 -0.017 0.000 0.884 129 E CA -2.273 54.117 56.400 -0.016 0.000 0.777 129 E CB 1.269 30.959 29.700 -0.016 0.000 1.197 129 E HN 0.265 nan 8.360 nan 0.000 0.416 130 P HA -0.044 nan 4.420 nan 0.000 0.266 130 P C -1.187 176.102 177.300 -0.019 0.000 1.193 130 P CA 0.175 63.262 63.100 -0.021 0.000 0.770 130 P CB 0.555 32.240 31.700 -0.025 0.000 0.836 131 K N 2.348 122.736 120.400 -0.020 0.000 2.118 131 K HA 0.539 4.862 4.320 0.005 0.000 0.254 131 K C 0.128 176.716 176.600 -0.019 0.000 0.961 131 K CA -1.119 55.157 56.287 -0.017 0.000 0.876 131 K CB 1.018 33.508 32.500 -0.016 0.000 1.077 131 K HN 0.301 nan 8.250 nan 0.000 0.440 132 L N 0.751 121.964 121.223 -0.016 0.000 2.464 132 L HA 0.197 4.540 4.340 0.005 0.000 0.264 132 L C 1.398 178.258 176.870 -0.017 0.000 1.199 132 L CA 0.693 55.523 54.840 -0.016 0.000 0.818 132 L CB 0.271 42.323 42.059 -0.012 0.000 1.102 132 L HN 1.160 nan 8.230 nan 0.000 0.473 133 G N 0.822 109.611 108.800 -0.018 0.000 2.304 133 G HA2 -0.300 3.663 3.960 0.005 0.000 0.252 133 G HA3 -0.300 3.663 3.960 0.005 0.000 0.252 133 G C 0.481 175.370 174.900 -0.019 0.000 1.014 133 G CA 0.277 45.367 45.100 -0.016 0.000 0.619 133 G HN 0.554 nan 8.290 nan 0.000 0.525 134 S N 1.580 117.266 115.700 -0.023 0.000 2.558 134 S HA 0.411 4.884 4.470 0.005 0.000 0.293 134 S C 0.671 175.253 174.600 -0.030 0.000 1.292 134 S CA 0.851 59.035 58.200 -0.026 0.000 1.063 134 S CB 0.856 64.037 63.200 -0.033 0.000 0.831 134 S HN 0.506 nan 8.310 nan 0.000 0.499 135 T N 3.963 118.504 114.554 -0.022 0.000 2.780 135 T HA 0.347 4.700 4.350 0.005 0.000 0.294 135 T C 0.038 174.720 174.700 -0.029 0.000 0.949 135 T CA -0.415 61.674 62.100 -0.019 0.000 1.074 135 T CB -0.078 68.788 68.868 -0.003 0.000 0.910 135 T HN 0.638 nan 8.240 nan 0.000 0.501 136 c N 3.821 122.392 118.600 -0.049 0.000 2.435 136 c HA 0.761 5.334 4.570 0.005 0.000 0.333 136 c C 0.004 174.064 174.090 -0.051 0.000 1.202 136 c CA -1.062 55.224 56.329 -0.072 0.000 1.830 136 c CB 0.709 43.131 42.510 -0.146 0.000 2.326 136 c HN 0.824 nan 8.230 nan 0.000 0.507 137 L N 2.496 123.702 121.223 -0.030 0.000 2.334 137 L HA 0.870 5.213 4.340 0.005 0.000 0.276 137 L C -0.165 176.703 176.870 -0.003 0.000 1.014 137 L CA 0.004 54.846 54.840 0.003 0.000 0.815 137 L CB 1.334 43.424 42.059 0.053 0.000 1.268 137 L HN 0.890 nan 8.230 nan 0.000 0.428 138 A N 2.703 125.524 122.820 0.002 0.000 2.398 138 A HA 0.830 5.154 4.320 0.005 0.000 0.301 138 A C -0.953 176.637 177.584 0.010 0.000 1.041 138 A CA -0.134 51.929 52.037 0.043 0.000 0.711 138 A CB 1.485 20.529 19.000 0.075 0.000 1.240 138 A HN 0.803 nan 8.150 nan 0.000 0.420 139 S N 0.539 116.264 115.700 0.043 0.000 2.671 139 S HA 1.010 5.483 4.470 0.005 0.000 0.299 139 S C -0.049 174.517 174.600 -0.057 0.000 1.116 139 S CA -0.399 57.740 58.200 -0.100 0.000 0.912 139 S CB 1.883 64.969 63.200 -0.191 0.000 1.130 139 S HN 2.485 nan 8.310 nan 0.000 0.501 140 G N -0.727 107.876 108.800 -0.328 0.000 2.358 140 G HA2 0.323 4.286 3.960 0.005 0.000 0.301 140 G HA3 0.323 4.286 3.960 0.005 0.000 0.301 140 G C -1.060 173.640 174.900 -0.334 0.000 1.539 140 G CA -0.901 44.068 45.100 -0.218 0.000 0.893 140 G HN 0.626 nan 8.290 nan 0.000 0.636 141 W N 1.567 122.888 121.300 0.034 0.000 3.400 141 W HA 0.331 4.993 4.660 0.004 0.000 0.347 141 W C 1.257 177.628 176.519 -0.246 0.000 1.218 141 W CA 0.092 57.372 57.345 -0.109 0.000 1.837 141 W CB 0.348 29.720 29.460 -0.147 0.000 1.067 141 W HN 0.835 nan 8.180 nan 0.000 0.701 142 G N 0.647 109.372 108.800 -0.124 0.000 2.529 142 G HA2 0.060 4.023 3.960 0.005 0.000 0.277 142 G HA3 0.060 4.023 3.960 0.005 0.000 0.277 142 G C 0.142 174.732 174.900 -0.517 0.000 1.383 142 G CA -0.352 44.479 45.100 -0.449 0.000 1.050 142 G HN -0.023 nan 8.290 nan 0.000 0.526 143 S N -1.396 113.946 115.700 -0.597 0.000 2.579 143 S HA 0.138 4.611 4.470 0.005 0.000 0.275 143 S C 1.369 175.852 174.600 -0.195 0.000 1.345 143 S CA -0.011 58.002 58.200 -0.311 0.000 1.031 143 S CB 0.161 63.294 63.200 -0.112 0.000 0.892 143 S HN 0.570 nan 8.310 nan 0.000 0.529 144 I N 0.781 121.265 120.570 -0.144 0.000 4.082 144 I HA 0.308 4.481 4.170 0.005 0.000 0.337 144 I C 0.255 176.355 176.117 -0.028 0.000 1.352 144 I CA -0.551 60.675 61.300 -0.124 0.000 1.097 144 I CB 0.125 38.011 38.000 -0.190 0.000 1.048 144 I HN 0.481 nan 8.210 nan 0.000 0.393 145 T N -1.987 112.569 114.554 0.003 0.000 2.829 145 T HA 0.522 4.875 4.350 0.005 0.000 0.280 145 T C -2.266 172.465 174.700 0.052 0.000 0.999 145 T CA -1.782 60.333 62.100 0.025 0.000 0.983 145 T CB 2.286 71.165 68.868 0.019 0.000 0.968 145 T HN -0.229 nan 8.240 nan 0.000 0.446 146 P HA -0.091 nan 4.420 nan 0.000 0.212 146 P C 1.798 179.100 177.300 0.003 0.000 1.180 146 P CA 1.040 64.170 63.100 0.049 0.000 0.906 146 P CB -0.045 31.678 31.700 0.037 0.000 0.782 147 T N -0.156 114.351 114.554 -0.077 0.000 2.559 147 T HA -0.055 4.298 4.350 0.005 0.000 0.251 147 T C 0.830 175.240 174.700 -0.483 0.000 1.122 147 T CA 0.844 62.827 62.100 -0.195 0.000 1.231 147 T CB -0.912 67.875 68.868 -0.134 0.000 0.881 147 T HN 0.040 nan 8.240 nan 0.000 0.397 148 K N 0.227 120.394 120.400 -0.390 0.000 2.138 148 K HA 0.280 4.603 4.320 0.005 0.000 0.251 148 K C -0.999 175.327 176.600 -0.457 0.000 1.015 148 K CA -0.547 55.427 56.287 -0.521 0.000 0.917 148 K CB 0.222 32.589 32.500 -0.222 0.000 1.021 148 K HN 0.236 nan 8.250 nan 0.000 0.485 149 F N 0.804 120.811 119.950 0.095 0.000 2.385 149 F HA 0.252 4.782 4.527 0.005 0.000 0.360 149 F C 0.165 176.105 175.800 0.234 0.000 1.122 149 F CA -0.576 57.526 58.000 0.170 0.000 1.090 149 F CB 1.343 40.532 39.000 0.315 0.000 1.150 149 F HN 0.351 nan 8.300 nan 0.000 0.472 150 Q N 3.866 123.874 119.800 0.347 0.000 2.454 150 Q HA 0.327 4.670 4.340 0.005 0.000 0.255 150 Q C -0.996 175.159 176.000 0.258 0.000 1.034 150 Q CA -0.658 55.300 55.803 0.257 0.000 0.736 150 Q CB 1.276 30.076 28.738 0.103 0.000 1.210 150 Q HN 0.392 nan 8.270 nan 0.000 0.500 151 F N 1.201 121.159 119.950 0.012 0.000 2.444 151 F HA 0.139 4.669 4.527 0.004 0.000 0.331 151 F C 1.431 177.196 175.800 -0.059 0.000 1.167 151 F CA -0.310 57.668 58.000 -0.037 0.000 1.262 151 F CB 0.539 39.496 39.000 -0.072 0.000 1.196 151 F HN 0.251 nan 8.300 nan 0.000 0.583 152 T N -2.242 112.351 114.554 0.064 0.000 2.925 152 T HA 0.365 4.718 4.350 0.005 0.000 0.285 152 T C 0.152 174.982 174.700 0.217 0.000 1.021 152 T CA -0.799 61.321 62.100 0.034 0.000 1.042 152 T CB 1.697 70.447 68.868 -0.198 0.000 1.037 152 T HN 0.377 nan 8.240 nan 0.000 0.481 153 D N 0.330 120.851 120.400 0.200 0.000 2.216 153 D HA 0.054 4.697 4.640 0.005 0.000 0.208 153 D C 0.249 176.798 176.300 0.415 0.000 0.960 153 D CA 0.740 54.898 54.000 0.262 0.000 0.861 153 D CB 0.039 40.953 40.800 0.189 0.000 0.985 153 D HN 0.640 nan 8.370 nan 0.000 0.493 154 D N 0.746 121.366 120.400 0.367 0.000 2.264 154 D HA 0.159 4.802 4.640 0.005 0.000 0.249 154 D C 0.049 176.529 176.300 0.299 0.000 1.070 154 D CA -0.558 53.665 54.000 0.372 0.000 0.912 154 D CB 2.140 43.131 40.800 0.318 0.000 1.193 154 D HN -0.055 nan 8.370 nan 0.000 0.427 155 L N 3.157 124.401 121.223 0.035 0.000 2.325 155 L HA 0.122 4.465 4.340 0.005 0.000 0.284 155 L C -1.036 175.692 176.870 -0.236 0.000 1.089 155 L CA -0.133 54.374 54.840 -0.554 0.000 0.836 155 L CB -0.334 41.244 42.059 -0.801 0.000 1.184 155 L HN 0.194 nan 8.230 nan 0.000 0.444 156 Y N 3.595 123.620 120.300 -0.458 0.000 2.316 156 Y HA 0.459 5.013 4.550 0.006 0.000 0.324 156 Y C 0.398 176.016 175.900 -0.471 0.000 1.267 156 Y CA -0.920 56.950 58.100 -0.383 0.000 1.311 156 Y CB 1.299 39.606 38.460 -0.256 0.000 1.267 156 Y HN 0.516 nan 8.280 nan 0.000 0.516 157 c N 1.664 119.946 118.600 -0.530 0.000 2.634 157 c HA 0.802 5.375 4.570 0.005 0.000 0.313 157 c C -0.584 173.142 174.090 -0.607 0.000 1.198 157 c CA -1.060 54.902 56.329 -0.612 0.000 1.605 157 c CB 1.487 43.495 42.510 -0.836 0.000 2.196 157 c HN 0.596 nan 8.230 nan 0.000 0.486 158 V N 3.862 123.628 119.914 -0.247 0.000 2.932 158 V HA 0.598 4.721 4.120 0.005 0.000 0.307 158 V C -1.694 174.424 176.094 0.039 0.000 1.147 158 V CA -0.486 61.788 62.300 -0.043 0.000 0.951 158 V CB 2.400 34.233 31.823 0.016 0.000 1.031 158 V HN 1.008 nan 8.190 nan 0.000 0.426 159 N N 6.320 125.091 118.700 0.117 0.000 2.457 159 N HA 0.595 5.338 4.740 0.005 0.000 0.250 159 N C -0.977 174.559 175.510 0.045 0.000 0.982 159 N CA -0.461 52.639 53.050 0.083 0.000 0.941 159 N CB 1.226 39.784 38.487 0.118 0.000 1.120 159 N HN 0.561 nan 8.380 nan 0.000 0.505 160 L N 0.321 121.545 121.223 0.003 0.000 2.298 160 L HA 0.581 4.924 4.340 0.005 0.000 0.268 160 L C 0.545 177.396 176.870 -0.030 0.000 1.010 160 L CA -1.132 53.700 54.840 -0.013 0.000 0.812 160 L CB 1.227 43.261 42.059 -0.042 0.000 1.331 160 L HN 0.284 nan 8.230 nan 0.000 0.450 161 K N 1.209 121.593 120.400 -0.026 0.000 2.206 161 K HA 0.415 4.738 4.320 0.005 0.000 0.264 161 K C -1.137 175.437 176.600 -0.043 0.000 0.967 161 K CA -0.927 55.342 56.287 -0.029 0.000 0.844 161 K CB 2.239 34.731 32.500 -0.013 0.000 1.099 161 K HN 0.258 nan 8.250 nan 0.000 0.441 162 L N 5.342 126.535 121.223 -0.050 0.000 2.433 162 L HA 0.159 4.503 4.340 0.005 0.000 0.284 162 L C -0.684 176.169 176.870 -0.028 0.000 1.120 162 L CA 0.291 55.100 54.840 -0.052 0.000 0.879 162 L CB -0.237 41.790 42.059 -0.053 0.000 1.232 162 L HN 0.460 nan 8.230 nan 0.000 0.454 163 L N 6.161 127.373 121.223 -0.019 0.000 2.416 163 L HA 0.524 4.867 4.340 0.005 0.000 0.262 163 L C -1.956 174.911 176.870 -0.005 0.000 1.093 163 L CA -2.096 52.738 54.840 -0.010 0.000 0.801 163 L CB 0.486 42.540 42.059 -0.008 0.000 1.191 163 L HN 0.436 nan 8.230 nan 0.000 0.459 164 P HA 0.118 nan 4.420 nan 0.000 0.275 164 P C -0.024 177.279 177.300 0.005 0.000 1.227 164 P CA -0.255 62.845 63.100 -0.000 0.000 0.781 164 P CB 0.457 32.156 31.700 -0.003 0.000 0.906 165 N N 1.276 119.986 118.700 0.015 0.000 2.417 165 N HA -0.192 4.551 4.740 0.005 0.000 0.187 165 N C 0.859 176.383 175.510 0.024 0.000 1.027 165 N CA 0.972 54.039 53.050 0.029 0.000 0.891 165 N CB 0.123 38.635 38.487 0.043 0.000 0.956 165 N HN 0.581 nan 8.380 nan 0.000 0.442 166 E N 0.228 120.435 120.200 0.011 0.000 2.285 166 E HA -0.095 4.258 4.350 0.005 0.000 0.194 166 E C 0.882 177.474 176.600 -0.014 0.000 0.997 166 E CA 0.472 56.875 56.400 0.005 0.000 0.845 166 E CB 0.159 29.861 29.700 0.003 0.000 0.782 166 E HN 0.238 nan 8.360 nan 0.000 0.491 167 D N -0.194 120.191 120.400 -0.025 0.000 2.224 167 D HA -0.082 4.561 4.640 0.005 0.000 0.205 167 D C 1.593 177.831 176.300 -0.104 0.000 0.965 167 D CA 0.587 54.556 54.000 -0.052 0.000 0.852 167 D CB -0.080 40.695 40.800 -0.043 0.000 0.947 167 D HN 0.184 nan 8.370 nan 0.000 0.494 168 c N 0.267 118.816 118.600 -0.085 0.000 2.500 168 c HA 0.157 4.730 4.570 0.005 0.000 0.279 168 c C 2.775 176.816 174.090 -0.083 0.000 1.288 168 c CA 0.674 56.918 56.329 -0.142 0.000 1.710 168 c CB -0.784 41.723 42.510 -0.006 0.000 2.052 168 c HN 0.352 nan 8.230 nan 0.000 0.488 169 A N 0.038 122.875 122.820 0.028 0.000 2.019 169 A HA -0.188 4.135 4.320 0.005 0.000 0.219 169 A C 2.182 179.785 177.584 0.032 0.000 1.164 169 A CA 1.586 53.671 52.037 0.080 0.000 0.644 169 A CB -0.505 18.540 19.000 0.076 0.000 0.805 169 A HN 0.682 nan 8.150 nan 0.000 0.449 170 K N -0.400 119.986 120.400 -0.024 0.000 1.985 170 K HA -0.084 4.239 4.320 0.005 0.000 0.210 170 K C 2.177 178.745 176.600 -0.053 0.000 1.047 170 K CA 1.301 57.567 56.287 -0.035 0.000 0.932 170 K CB -0.253 32.216 32.500 -0.052 0.000 0.716 170 K HN 0.394 nan 8.250 nan 0.000 0.439 171 A N 0.824 123.558 122.820 -0.144 0.000 1.975 171 A HA -0.017 4.306 4.320 0.005 0.000 0.215 171 A C 0.412 177.953 177.584 -0.072 0.000 1.170 171 A CA 0.529 52.460 52.037 -0.178 0.000 0.656 171 A CB -0.306 18.505 19.000 -0.315 0.000 0.821 171 A HN 0.286 nan 8.150 nan 0.000 0.449 172 H N -0.879 118.246 119.070 0.092 0.000 2.525 172 H HA 0.367 4.926 4.556 0.005 0.000 0.339 172 H C 0.839 176.269 175.328 0.170 0.000 1.109 172 H CA -0.710 55.454 56.048 0.193 0.000 1.352 172 H CB 1.028 31.038 29.762 0.413 0.000 1.461 172 H HN 0.199 nan 8.280 nan 0.000 0.533 173 I N 0.907 121.650 120.570 0.287 0.000 3.059 173 I HA -0.070 4.103 4.170 0.005 0.000 0.270 173 I C 0.256 176.442 176.117 0.115 0.000 1.238 173 I CA 0.725 62.119 61.300 0.158 0.000 1.478 173 I CB 0.135 38.209 38.000 0.122 0.000 1.097 173 I HN 0.424 nan 8.210 nan 0.000 0.455 174 E N 1.443 121.729 120.200 0.143 0.000 2.249 174 E HA 0.224 4.577 4.350 0.005 0.000 0.280 174 E C -0.305 176.332 176.600 0.062 0.000 1.016 174 E CA -0.562 55.810 56.400 -0.046 0.000 0.830 174 E CB 0.740 30.214 29.700 -0.377 0.000 1.081 174 E HN 0.041 nan 8.360 nan 0.000 0.395 175 K N 1.199 121.586 120.400 -0.022 0.000 2.504 175 K HA 0.025 4.348 4.320 0.005 0.000 0.278 175 K C -0.684 176.074 176.600 0.263 0.000 1.025 175 K CA 0.169 56.501 56.287 0.075 0.000 1.093 175 K CB 0.239 32.729 32.500 -0.015 0.000 0.873 175 K HN 0.181 nan 8.250 nan 0.000 0.483 176 V N 3.232 123.323 119.914 0.295 0.000 2.384 176 V HA 0.249 4.372 4.120 0.005 0.000 0.287 176 V C 0.315 176.531 176.094 0.204 0.000 1.020 176 V CA -0.480 62.028 62.300 0.348 0.000 0.850 176 V CB 1.556 33.554 31.823 0.292 0.000 0.987 176 V HN 0.897 nan 8.190 nan 0.000 0.436 177 T N 1.333 116.007 114.554 0.200 0.000 2.742 177 T HA 0.242 4.595 4.350 0.005 0.000 0.282 177 T C 0.853 175.617 174.700 0.107 0.000 1.025 177 T CA -0.337 61.840 62.100 0.128 0.000 1.020 177 T CB 1.802 70.737 68.868 0.111 0.000 1.317 177 T HN 0.675 nan 8.240 nan 0.000 0.538 178 D N 0.698 121.137 120.400 0.066 0.000 2.191 178 D HA -0.122 4.521 4.640 0.005 0.000 0.195 178 D C 1.464 177.786 176.300 0.035 0.000 1.003 178 D CA 1.744 55.764 54.000 0.032 0.000 0.867 178 D CB -0.210 40.590 40.800 0.001 0.000 0.926 178 D HN 0.601 nan 8.370 nan 0.000 0.450 179 A N -0.640 122.229 122.820 0.081 0.000 2.370 179 A HA 0.256 4.579 4.320 0.005 0.000 0.238 179 A C 0.606 178.314 177.584 0.208 0.000 1.289 179 A CA -0.110 52.011 52.037 0.140 0.000 0.885 179 A CB -0.146 19.011 19.000 0.261 0.000 0.961 179 A HN 0.145 nan 8.150 nan 0.000 0.499 180 M N -0.423 119.277 119.600 0.167 0.000 2.535 180 M HA 0.532 5.015 4.480 0.005 0.000 0.314 180 M C -1.446 174.930 176.300 0.125 0.000 1.153 180 M CA -0.820 54.584 55.300 0.175 0.000 0.924 180 M CB 2.153 34.883 32.600 0.216 0.000 1.710 180 M HN 0.071 nan 8.290 nan 0.000 0.451 181 L N 1.563 122.864 121.223 0.130 0.000 2.346 181 L HA 0.529 4.872 4.340 0.005 0.000 0.276 181 L C -1.235 175.709 176.870 0.124 0.000 1.006 181 L CA -0.418 54.484 54.840 0.104 0.000 0.817 181 L CB 1.789 43.907 42.059 0.098 0.000 1.272 181 L HN 0.847 nan 8.230 nan 0.000 0.421 182 c N 4.310 122.954 118.600 0.074 0.000 2.295 182 c HA 0.944 5.517 4.570 0.005 0.000 0.331 182 c C -0.048 174.075 174.090 0.055 0.000 1.280 182 c CA -0.211 56.161 56.329 0.073 0.000 1.746 182 c CB -0.367 42.160 42.510 0.030 0.000 2.328 182 c HN 0.952 nan 8.230 nan 0.000 0.521 183 A N 4.453 127.338 122.820 0.109 0.000 2.574 183 A HA 0.996 5.319 4.320 0.005 0.000 0.297 183 A C -0.198 177.437 177.584 0.085 0.000 1.062 183 A CA 0.330 52.370 52.037 0.006 0.000 0.686 183 A CB 1.281 20.131 19.000 -0.249 0.000 1.285 183 A HN 2.171 nan 8.150 nan 0.000 0.403 184 G N 0.144 108.962 108.800 0.030 0.000 2.368 184 G HA2 0.464 4.427 3.960 0.005 0.000 0.269 184 G HA3 0.464 4.427 3.960 0.005 0.000 0.269 184 G C -0.373 174.545 174.900 0.030 0.000 1.291 184 G CA 0.606 45.739 45.100 0.056 0.000 0.903 184 G HN 1.018 nan 8.290 nan 0.000 0.483 185 E N -1.489 118.733 120.200 0.037 0.000 4.072 185 E HA 0.594 4.948 4.350 0.005 0.000 0.247 185 E C 0.899 177.513 176.600 0.024 0.000 1.033 185 E CA 0.501 56.916 56.400 0.026 0.000 1.019 185 E CB 0.377 30.096 29.700 0.032 0.000 2.662 185 E HN 1.028 nan 8.360 nan 0.000 0.514 186 G N -1.903 106.916 108.800 0.032 0.000 2.410 186 G HA2 0.505 4.468 3.960 0.005 0.000 0.330 186 G HA3 0.505 4.468 3.960 0.005 0.000 0.330 186 G C 0.368 175.295 174.900 0.045 0.000 1.142 186 G CA -0.276 44.850 45.100 0.043 0.000 0.902 186 G HN 0.818 nan 8.290 nan 0.000 0.491 187 G N -0.092 108.740 108.800 0.054 0.000 2.545 187 G HA2 -0.123 3.840 3.960 0.005 0.000 0.195 187 G HA3 -0.123 3.840 3.960 0.005 0.000 0.195 187 G C 0.225 175.163 174.900 0.064 0.000 1.009 187 G CA 0.242 45.375 45.100 0.055 0.000 0.703 187 G HN 1.154 nan 8.290 nan 0.000 0.479 188 K N 0.176 120.616 120.400 0.066 0.000 2.443 188 K HA 0.741 5.064 4.320 0.005 0.000 0.252 188 K C -1.925 174.722 176.600 0.079 0.000 0.933 188 K CA -0.819 55.512 56.287 0.073 0.000 0.792 188 K CB 2.951 35.495 32.500 0.074 0.000 1.185 188 K HN 0.096 nan 8.250 nan 0.000 0.425 189 D N 1.517 121.967 120.400 0.083 0.000 2.734 189 D HA 0.087 4.730 4.640 0.005 0.000 0.224 189 D C -0.821 175.528 176.300 0.082 0.000 1.222 189 D CA -0.227 53.832 54.000 0.099 0.000 0.761 189 D CB 1.829 42.687 40.800 0.096 0.000 1.569 189 D HN 0.685 nan 8.370 nan 0.000 0.477 190 T N -0.474 114.143 114.554 0.105 0.000 2.680 190 T HA 0.463 4.816 4.350 0.005 0.000 0.314 190 T C 0.548 175.243 174.700 -0.007 0.000 1.045 190 T CA -0.327 61.804 62.100 0.052 0.000 1.025 190 T CB 0.828 69.737 68.868 0.068 0.000 1.000 190 T HN 0.597 nan 8.240 nan 0.000 0.535 191 c N 0.121 118.686 118.600 -0.059 0.000 3.336 191 c HA 0.648 5.221 4.570 0.005 0.000 0.339 191 c C -0.600 173.365 174.090 -0.208 0.000 1.468 191 c CA -0.982 55.290 56.329 -0.095 0.000 1.287 191 c CB 1.539 44.020 42.510 -0.048 0.000 1.682 191 c HN 1.222 nan 8.230 nan 0.000 0.451 192 K N 1.014 121.207 120.400 -0.346 0.000 2.513 192 K HA 0.352 4.675 4.320 0.005 0.000 0.275 192 K C 0.981 177.284 176.600 -0.496 0.000 1.025 192 K CA 1.983 57.957 56.287 -0.522 0.000 1.125 192 K CB -0.457 31.314 32.500 -1.215 0.000 0.843 192 K HN 1.710 nan 8.250 nan 0.000 0.486 193 G N 3.565 112.254 108.800 -0.185 0.000 2.194 193 G HA2 -0.208 3.755 3.960 0.005 0.000 0.236 193 G HA3 -0.208 3.755 3.960 0.005 0.000 0.236 193 G C 0.447 175.427 174.900 0.133 0.000 0.987 193 G CA 0.255 45.376 45.100 0.034 0.000 0.635 193 G HN 0.703 nan 8.290 nan 0.000 0.520 194 D N 0.771 121.178 120.400 0.012 0.000 2.350 194 D HA 0.186 4.829 4.640 0.005 0.000 0.213 194 D C 1.252 177.604 176.300 0.087 0.000 1.031 194 D CA 0.490 54.531 54.000 0.069 0.000 0.861 194 D CB 0.301 41.105 40.800 0.007 0.000 0.926 194 D HN 0.331 nan 8.370 nan 0.000 0.520 195 S N -0.568 115.171 115.700 0.064 0.000 2.558 195 S HA 0.272 4.745 4.470 0.005 0.000 0.287 195 S C 1.533 176.124 174.600 -0.016 0.000 1.321 195 S CA 0.882 59.103 58.200 0.036 0.000 1.048 195 S CB 0.986 64.250 63.200 0.105 0.000 0.844 195 S HN 0.480 nan 8.310 nan 0.000 0.512 196 G N 1.831 110.596 108.800 -0.059 0.000 2.205 196 G HA2 -0.207 3.756 3.960 0.005 0.000 0.261 196 G HA3 -0.207 3.756 3.960 0.005 0.000 0.261 196 G C 0.460 175.340 174.900 -0.033 0.000 0.980 196 G CA 0.101 45.154 45.100 -0.079 0.000 0.632 196 G HN 1.120 nan 8.290 nan 0.000 0.533 197 G N 0.278 109.088 108.800 0.018 0.000 2.651 197 G HA2 0.589 4.552 3.960 0.005 0.000 0.260 197 G HA3 0.589 4.552 3.960 0.005 0.000 0.260 197 G C -2.263 172.691 174.900 0.090 0.000 1.216 197 G CA -0.335 44.789 45.100 0.041 0.000 0.913 197 G HN 0.340 nan 8.290 nan 0.000 0.535 198 P HA 0.412 nan 4.420 nan 0.000 0.285 198 P C -0.933 176.429 177.300 0.103 0.000 1.269 198 P CA -0.716 62.454 63.100 0.117 0.000 0.844 198 P CB 1.694 33.485 31.700 0.152 0.000 1.094 199 L N 2.441 123.683 121.223 0.031 0.000 2.462 199 L HA 0.456 4.799 4.340 0.005 0.000 0.255 199 L C -1.196 175.627 176.870 -0.078 0.000 1.076 199 L CA -0.166 54.630 54.840 -0.073 0.000 0.920 199 L CB -0.044 41.894 42.059 -0.202 0.000 1.214 199 L HN 0.199 nan 8.230 nan 0.000 0.472 200 I N 3.718 124.254 120.570 -0.057 0.000 2.291 200 I HA 0.217 4.391 4.170 0.005 0.000 0.292 200 I C -0.350 175.728 176.117 -0.065 0.000 1.064 200 I CA -0.166 61.089 61.300 -0.076 0.000 1.269 200 I CB 0.503 38.461 38.000 -0.071 0.000 1.418 200 I HN 0.495 nan 8.210 nan 0.000 0.485 201 c N 6.136 124.692 118.600 -0.073 0.000 2.225 201 c HA 0.340 4.913 4.570 0.005 0.000 0.328 201 c C 0.244 174.306 174.090 -0.047 0.000 1.187 201 c CA -0.422 55.871 56.329 -0.061 0.000 1.665 201 c CB -1.549 40.922 42.510 -0.066 0.000 2.253 201 c HN 0.800 nan 8.230 nan 0.000 0.497 208 V N 2.653 122.513 119.914 -0.089 0.000 2.394 208 V HA 0.587 4.710 4.120 0.005 0.000 0.282 208 V C 0.212 176.232 176.094 -0.123 0.000 1.031 208 V CA -0.837 61.398 62.300 -0.109 0.000 0.881 208 V CB 1.720 33.500 31.823 -0.072 0.000 0.982 208 V HN 0.381 nan 8.190 nan 0.000 0.451 209 L N 5.061 126.184 121.223 -0.167 0.000 2.462 209 L HA 0.212 4.555 4.340 0.005 0.000 0.272 209 L C 0.913 177.733 176.870 -0.084 0.000 1.166 209 L CA 1.189 55.937 54.840 -0.154 0.000 0.880 209 L CB 0.441 42.379 42.059 -0.201 0.000 1.142 209 L HN 0.693 nan 8.230 nan 0.000 0.473 210 Q N 4.147 123.912 119.800 -0.059 0.000 2.245 210 Q HA 0.417 4.760 4.340 0.005 0.000 0.250 210 Q C 0.328 176.334 176.000 0.010 0.000 0.830 210 Q CA 0.594 56.382 55.803 -0.025 0.000 0.950 210 Q CB 1.559 30.276 28.738 -0.035 0.000 1.124 210 Q HN 0.883 nan 8.270 nan 0.000 0.502 211 G N 0.023 108.828 108.800 0.009 0.000 2.721 211 G HA2 0.696 4.659 3.960 0.005 0.000 0.296 211 G HA3 0.696 4.659 3.960 0.005 0.000 0.296 211 G C -1.556 173.398 174.900 0.089 0.000 1.383 211 G CA -0.496 44.645 45.100 0.067 0.000 0.788 211 G HN -0.001 nan 8.290 nan 0.000 0.500 212 I N 0.044 120.700 120.570 0.144 0.000 2.730 212 I HA 0.337 4.510 4.170 0.005 0.000 0.298 212 I C -0.180 176.061 176.117 0.206 0.000 1.089 212 I CA -0.709 60.668 61.300 0.129 0.000 1.041 212 I CB 2.771 40.798 38.000 0.044 0.000 1.235 212 I HN 0.369 nan 8.210 nan 0.000 0.423 213 T N 3.532 118.191 114.554 0.175 0.000 2.752 213 T HA 0.097 4.450 4.350 0.005 0.000 0.295 213 T C 0.553 175.216 174.700 -0.061 0.000 0.923 213 T CA 0.038 62.144 62.100 0.010 0.000 1.112 213 T CB 1.176 70.075 68.868 0.051 0.000 0.884 213 T HN 0.689 nan 8.240 nan 0.000 0.525 214 S N 3.202 118.816 115.700 -0.143 0.000 2.826 214 S HA 0.380 4.853 4.470 0.005 0.000 0.193 214 S C -0.164 174.484 174.600 0.081 0.000 0.838 214 S CA -0.519 57.731 58.200 0.084 0.000 0.844 214 S CB 0.262 63.580 63.200 0.196 0.000 0.816 214 S HN 0.828 nan 8.310 nan 0.000 0.626 215 W N 0.519 121.696 121.300 -0.205 0.000 3.021 215 W HA 0.732 5.396 4.660 0.006 0.000 0.337 215 W C -0.049 176.328 176.519 -0.236 0.000 1.171 215 W CA -0.436 56.754 57.345 -0.258 0.000 1.060 215 W CB 0.345 29.636 29.460 -0.282 0.000 1.472 215 W HN 0.590 nan 8.180 nan 0.000 0.594 216 G N -0.029 108.804 108.800 0.054 0.000 2.500 216 G HA2 0.352 4.315 3.960 0.005 0.000 0.299 216 G HA3 0.352 4.315 3.960 0.005 0.000 0.299 216 G C -2.387 172.558 174.900 0.075 0.000 1.242 216 G CA -0.882 44.144 45.100 -0.124 0.000 0.859 216 G HN 0.911 nan 8.290 nan 0.000 0.481 217 H N -0.627 118.434 119.070 -0.014 0.000 2.524 217 H HA 0.752 5.311 4.556 0.004 0.000 0.353 217 H C -0.800 174.589 175.328 0.102 0.000 1.136 217 H CA -0.137 55.956 56.048 0.075 0.000 1.193 217 H CB 2.087 31.946 29.762 0.161 0.000 1.558 217 H HN 0.438 nan 8.280 nan 0.000 0.515 218 T N 7.367 121.694 114.554 -0.378 0.000 2.770 218 T HA 0.313 4.666 4.350 0.005 0.000 0.283 218 T C -2.477 171.933 174.700 -0.483 0.000 0.988 218 T CA -1.277 60.698 62.100 -0.208 0.000 0.957 218 T CB 1.149 70.027 68.868 0.017 0.000 0.930 218 T HN 0.525 nan 8.240 nan 0.000 0.443 219 P HA 0.235 nan 4.420 nan 0.000 0.268 219 P C -0.415 176.931 177.300 0.078 0.000 1.205 219 P CA -0.500 62.589 63.100 -0.019 0.000 0.771 219 P CB 0.283 31.997 31.700 0.023 0.000 0.858 220 c N 1.958 120.617 118.600 0.099 0.000 2.604 220 c HA 0.606 5.179 4.570 0.005 0.000 0.396 220 c C 1.109 175.265 174.090 0.109 0.000 1.282 220 c CA 0.708 57.105 56.329 0.114 0.000 2.292 220 c CB -0.377 42.191 42.510 0.096 0.000 2.633 220 c HN 0.988 nan 8.230 nan 0.000 0.620 221 G N 3.889 112.756 108.800 0.112 0.000 3.144 221 G HA2 -0.082 3.882 3.960 0.005 0.000 0.247 221 G HA3 -0.082 3.882 3.960 0.005 0.000 0.247 221 G C -3.005 171.953 174.900 0.096 0.000 0.899 221 G CA -0.835 44.322 45.100 0.095 0.000 0.822 221 G HN 0.564 nan 8.290 nan 0.000 0.362 222 P HA 0.657 nan 4.420 nan 0.000 0.304 222 P C 0.023 177.329 177.300 0.010 0.000 1.365 222 P CA -0.317 62.801 63.100 0.029 0.000 0.935 222 P CB 1.430 33.145 31.700 0.025 0.000 1.091 223 D N 0.556 120.955 120.400 -0.003 0.000 3.090 223 D HA -0.123 4.520 4.640 0.005 0.000 0.215 223 D C -0.385 175.875 176.300 -0.068 0.000 1.140 223 D CA 1.263 55.243 54.000 -0.033 0.000 0.937 223 D CB -0.961 39.817 40.800 -0.036 0.000 1.108 223 D HN 0.305 nan 8.370 nan 0.000 0.420 224 M N 0.000 119.584 119.600 -0.027 0.000 2.066 224 M HA 0.305 4.788 4.480 0.005 0.000 0.264 224 M C -2.536 173.808 176.300 0.073 0.000 0.886 224 M CA -1.273 54.019 55.300 -0.013 0.000 0.810 224 M CB 1.264 33.895 32.600 0.051 0.000 1.451 224 M HN -0.265 nan 8.290 nan 0.000 0.373 225 P HA 0.361 nan 4.420 nan 0.000 0.274 225 P C 0.409 177.797 177.300 0.148 0.000 1.256 225 P CA -0.158 62.989 63.100 0.078 0.000 0.795 225 P CB 0.782 32.498 31.700 0.027 0.000 1.038 226 G N -0.685 108.183 108.800 0.113 0.000 2.477 226 G HA2 0.510 4.473 3.960 0.005 0.000 0.304 226 G HA3 0.510 4.473 3.960 0.005 0.000 0.304 226 G C -1.145 173.635 174.900 -0.200 0.000 1.175 226 G CA -0.491 44.565 45.100 -0.073 0.000 0.907 226 G HN 0.350 nan 8.290 nan 0.000 0.509 227 V N 1.063 120.575 119.914 -0.670 0.000 2.417 227 V HA 0.438 4.561 4.120 0.005 0.000 0.291 227 V C -1.044 174.681 176.094 -0.616 0.000 1.024 227 V CA -0.596 61.316 62.300 -0.646 0.000 0.861 227 V CB 0.794 31.809 31.823 -1.345 0.000 0.985 227 V HN 0.602 nan 8.190 nan 0.000 0.436 228 Y N 1.054 121.267 120.300 -0.145 0.000 2.549 228 Y HA 0.514 5.068 4.550 0.006 0.000 0.339 228 Y C 0.859 176.778 175.900 0.031 0.000 1.053 228 Y CA -1.091 56.985 58.100 -0.040 0.000 1.105 228 Y CB 1.465 39.910 38.460 -0.025 0.000 1.258 228 Y HN 0.466 nan 8.280 nan 0.000 0.478 229 T N 2.132 116.801 114.554 0.192 0.000 2.737 229 T HA 0.120 4.473 4.350 0.005 0.000 0.296 229 T C -0.086 174.729 174.700 0.191 0.000 0.922 229 T CA -0.663 61.542 62.100 0.175 0.000 1.079 229 T CB -0.110 68.811 68.868 0.088 0.000 0.892 229 T HN 0.368 nan 8.240 nan 0.000 0.514 230 K N 4.248 124.778 120.400 0.217 0.000 2.336 230 K HA 0.171 4.494 4.320 0.005 0.000 0.290 230 K C 0.955 177.704 176.600 0.247 0.000 1.067 230 K CA -0.171 56.219 56.287 0.172 0.000 0.962 230 K CB -0.066 32.501 32.500 0.113 0.000 1.008 230 K HN 0.577 nan 8.250 nan 0.000 0.467 231 L N 3.598 124.936 121.223 0.192 0.000 2.291 231 L HA -0.133 4.210 4.340 0.005 0.000 0.214 231 L C 2.078 179.051 176.870 0.172 0.000 1.120 231 L CA 0.896 55.873 54.840 0.229 0.000 0.799 231 L CB -0.351 41.785 42.059 0.128 0.000 0.925 231 L HN 0.802 nan 8.230 nan 0.000 0.446 232 N N 0.569 119.314 118.700 0.075 0.000 2.223 232 N HA -0.243 4.500 4.740 0.005 0.000 0.185 232 N C 1.773 177.255 175.510 -0.047 0.000 1.016 232 N CA 0.814 53.874 53.050 0.017 0.000 0.863 232 N CB 0.128 38.612 38.487 -0.006 0.000 0.983 232 N HN 0.215 nan 8.380 nan 0.000 0.429 233 K N -0.729 119.574 120.400 -0.162 0.000 2.551 233 K HA -0.020 4.303 4.320 0.005 0.000 0.192 233 K C -0.086 176.110 176.600 -0.673 0.000 1.027 233 K CA 0.445 56.477 56.287 -0.424 0.000 1.059 233 K CB 0.174 32.330 32.500 -0.574 0.000 0.831 233 K HN 0.167 nan 8.250 nan 0.000 0.508 234 F N -1.413 118.565 119.950 0.047 0.000 2.798 234 F HA 0.066 4.596 4.527 0.005 0.000 0.328 234 F C 1.718 177.622 175.800 0.172 0.000 1.098 234 F CA -0.073 57.995 58.000 0.112 0.000 1.172 234 F CB 0.358 39.400 39.000 0.070 0.000 1.072 234 F HN -0.035 nan 8.300 nan 0.000 0.555 235 T N -2.848 111.833 114.554 0.212 0.000 2.946 235 T HA -0.163 4.190 4.350 0.005 0.000 0.271 235 T C 1.889 176.659 174.700 0.117 0.000 1.104 235 T CA 1.727 63.911 62.100 0.140 0.000 1.114 235 T CB -0.398 68.509 68.868 0.066 0.000 0.867 235 T HN 0.139 nan 8.240 nan 0.000 0.513 236 S N -0.295 115.493 115.700 0.146 0.000 2.439 236 S HA 0.101 4.574 4.470 0.005 0.000 0.224 236 S C 1.301 175.998 174.600 0.161 0.000 1.029 236 S CA 0.096 58.364 58.200 0.113 0.000 0.946 236 S CB -0.370 62.886 63.200 0.093 0.000 0.797 236 S HN 0.782 nan 8.310 nan 0.000 0.504 237 W N 2.886 124.239 121.300 0.088 0.000 2.418 237 W HA 0.019 4.683 4.660 0.006 0.000 0.292 237 W C 1.409 177.931 176.519 0.005 0.000 1.213 237 W CA 0.744 58.142 57.345 0.088 0.000 1.283 237 W CB -0.154 29.453 29.460 0.245 0.000 1.119 237 W HN 0.075 nan 8.180 nan 0.000 0.542 238 I N 1.075 121.695 120.570 0.083 0.000 2.142 238 I HA -0.257 3.916 4.170 0.005 0.000 0.240 238 I C 2.179 178.082 176.117 -0.358 0.000 1.078 238 I CA 1.807 62.982 61.300 -0.208 0.000 1.343 238 I CB -1.737 36.248 38.000 -0.026 0.000 1.046 238 I HN -0.022 nan 8.210 nan 0.000 0.405 239 K N 1.023 121.302 120.400 -0.202 0.000 2.211 239 K HA -0.188 4.135 4.320 0.005 0.000 0.203 239 K C 1.879 178.349 176.600 -0.217 0.000 1.050 239 K CA 1.161 57.329 56.287 -0.199 0.000 0.945 239 K CB -0.136 32.303 32.500 -0.103 0.000 0.732 239 K HN 0.206 nan 8.250 nan 0.000 0.451 240 D N -0.523 119.748 120.400 -0.214 0.000 2.084 240 D HA -0.122 4.521 4.640 0.005 0.000 0.196 240 D C 1.486 177.612 176.300 -0.290 0.000 0.985 240 D CA 1.983 55.865 54.000 -0.196 0.000 0.826 240 D CB -0.226 40.488 40.800 -0.144 0.000 0.978 240 D HN 0.377 nan 8.370 nan 0.000 0.456 241 T N -1.796 112.458 114.554 -0.500 0.000 3.072 241 T HA -0.036 4.317 4.350 0.005 0.000 0.266 241 T C 2.067 176.442 174.700 -0.541 0.000 1.127 241 T CA 0.563 62.328 62.100 -0.559 0.000 1.107 241 T CB -0.133 68.174 68.868 -0.934 0.000 0.910 241 T HN 0.050 nan 8.240 nan 0.000 0.513 242 M N 0.614 119.862 119.600 -0.587 0.000 2.394 242 M HA 0.416 4.899 4.480 0.005 0.000 0.266 242 M C 2.505 178.688 176.300 -0.194 0.000 1.098 242 M CA 0.959 55.880 55.300 -0.631 0.000 1.149 242 M CB -0.076 32.123 32.600 -0.669 0.000 1.369 242 M HN 0.377 nan 8.290 nan 0.000 0.450 243 A N -0.155 122.565 122.820 -0.167 0.000 2.016 243 A HA -0.063 4.260 4.320 0.005 0.000 0.217 243 A C 1.848 179.413 177.584 -0.031 0.000 1.162 243 A CA 1.106 53.100 52.037 -0.071 0.000 0.662 243 A CB -0.389 18.566 19.000 -0.076 0.000 0.812 243 A HN 0.406 nan 8.150 nan 0.000 0.450 244 K N 0.957 121.326 120.400 -0.053 0.000 2.505 244 K HA -0.048 4.275 4.320 0.005 0.000 0.192 244 K C 0.029 176.655 176.600 0.044 0.000 1.025 244 K CA 0.346 56.624 56.287 -0.015 0.000 1.086 244 K CB -0.235 32.239 32.500 -0.043 0.000 0.840 244 K HN 0.684 nan 8.250 nan 0.000 0.514 245 N N 0.854 119.618 118.700 0.107 0.000 2.745 245 N HA -0.157 4.586 4.740 0.005 0.000 0.271 245 N C -2.392 173.208 175.510 0.150 0.000 0.960 245 N CA 0.395 53.567 53.050 0.204 0.000 0.833 245 N CB -1.904 36.665 38.487 0.137 0.000 0.919 245 N HN 0.093 nan 8.380 nan 0.000 0.566 246 P HA 0.000 nan 4.420 nan 0.000 0.216 246 P CA 0.000 63.170 63.100 0.117 0.000 0.800 246 P CB 0.000 31.802 31.700 0.170 0.000 0.726