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 2dsz_1_A DATA FIRST_RESID 1 DATA SEQUENCE YKLIcYYTSW SQYREGDGSC FPDAIDPFLc THVIYSFANI SNNEIDTWEW DATA SEQUENCE NDVTLYDTLN TLKNRNPKLK TLLSVGGWNF GPERFSKIAS KTQSRRTFIK DATA SEQUENCE SVPPFLRTHG FDGLDLAWLY PGRRDKRHLT ALVKEMKAEF AREAQAGTER DATA SEQUENCE LLLSAAVSAG KIAIDRGYDI AQISRHLDFI SLLTYDFHGA WRQTVGHHSP DATA SEQUENCE LFRGNSDASS XRFSNADYAV SYMLRLGAPA NKLVMGIPTF GRSFTLASSK DATA SEQUENCE TDVGAPISGP GIPGRFTKEK GILAYYEIcD FLHGATTHRF RDQQVPYATK DATA SEQUENCE GNQWVAYDDQ ESVKNKARYL KNRQLAGAMV WALDLDDFRG TFcGQNLTFP DATA SEQUENCE LTSAVKDVLA RV 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 1 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.891 175.900 -0.015 0.000 1.272 1 Y CA 0.000 58.094 58.100 -0.009 0.000 1.940 1 Y CB 0.000 38.458 38.460 -0.004 0.000 1.050 2 K N 2.953 123.431 120.400 0.130 0.000 2.143 2 K HA 0.655 4.978 4.320 0.006 0.000 0.272 2 K C -1.060 175.542 176.600 0.004 0.000 1.001 2 K CA -0.757 55.535 56.287 0.007 0.000 0.915 2 K CB 1.547 33.916 32.500 -0.218 0.000 1.047 2 K HN 0.565 nan 8.250 nan 0.000 0.458 3 L N 4.773 126.007 121.223 0.017 0.000 2.417 3 L HA 0.329 4.673 4.340 0.006 0.000 0.259 3 L C -1.400 175.471 176.870 0.002 0.000 1.023 3 L CA -0.915 53.933 54.840 0.013 0.000 0.901 3 L CB 0.712 42.788 42.059 0.028 0.000 1.227 3 L HN 0.526 nan 8.230 nan 0.000 0.454 4 I N 3.417 123.959 120.570 -0.046 0.000 2.337 4 I HA 0.198 4.371 4.170 0.006 0.000 0.291 4 I C -0.224 175.915 176.117 0.036 0.000 1.046 4 I CA 0.178 61.450 61.300 -0.047 0.000 1.324 4 I CB 0.835 38.764 38.000 -0.118 0.000 1.409 4 I HN 0.440 nan 8.210 nan 0.000 0.494 5 c N 6.351 124.949 118.600 -0.003 0.000 2.369 5 c HA 0.486 5.059 4.570 0.006 0.000 0.322 5 c C -0.262 173.802 174.090 -0.043 0.000 1.258 5 c CA -1.118 55.225 56.329 0.022 0.000 1.487 5 c CB 0.023 42.520 42.510 -0.021 0.000 2.165 5 c HN 0.510 nan 8.230 nan 0.000 0.483 6 Y N 1.435 121.738 120.300 0.005 0.000 2.304 6 Y HA 0.436 4.990 4.550 0.006 0.000 0.328 6 Y C 0.016 175.733 175.900 -0.306 0.000 1.123 6 Y CA 0.123 58.145 58.100 -0.130 0.000 1.218 6 Y CB 0.600 38.951 38.460 -0.181 0.000 1.207 6 Y HN 0.718 nan 8.280 nan 0.000 0.495 7 Y N 2.826 122.944 120.300 -0.304 0.000 2.376 7 Y HA 0.488 5.042 4.550 0.006 0.000 0.340 7 Y C -0.437 175.020 175.900 -0.738 0.000 0.965 7 Y CA -1.198 56.623 58.100 -0.464 0.000 1.078 7 Y CB 1.341 39.605 38.460 -0.327 0.000 1.193 7 Y HN 0.636 nan 8.280 nan 0.000 0.452 8 T N 1.551 115.014 114.554 -1.818 0.000 2.824 8 T HA 0.298 4.652 4.350 0.006 0.000 0.280 8 T C 0.788 174.303 174.700 -1.975 0.000 0.995 8 T CA -0.412 60.540 62.100 -1.913 0.000 1.009 8 T CB 1.611 69.110 68.868 -2.282 0.000 0.955 8 T HN 0.704 nan 8.240 nan 0.000 0.452 9 S N 1.350 116.244 115.700 -1.343 0.000 2.365 9 S HA -0.109 4.365 4.470 0.006 0.000 0.225 9 S C 1.435 175.733 174.600 -0.503 0.000 1.039 9 S CA 1.978 59.760 58.200 -0.698 0.000 1.033 9 S CB -0.551 62.537 63.200 -0.187 0.000 0.887 9 S HN 1.009 nan 8.310 nan 0.000 0.447 10 W N 2.270 123.376 121.300 -0.322 0.000 2.825 10 W HA 0.122 4.785 4.660 0.006 0.000 0.243 10 W C 1.788 178.171 176.519 -0.227 0.000 1.293 10 W CA 0.582 57.849 57.345 -0.130 0.000 1.403 10 W CB -1.001 28.512 29.460 0.088 0.000 1.134 10 W HN 0.264 nan 8.180 nan 0.000 0.666 11 S N 0.978 116.237 115.700 -0.736 0.000 2.555 11 S HA -0.253 4.221 4.470 0.006 0.000 0.230 11 S C 1.746 176.086 174.600 -0.433 0.000 0.978 11 S CA 1.026 58.912 58.200 -0.524 0.000 0.934 11 S CB -0.818 61.957 63.200 -0.709 0.000 0.766 11 S HN 0.733 nan 8.310 nan 0.000 0.533 12 Q N -0.175 119.229 119.800 -0.660 0.000 2.297 12 Q HA -0.066 4.278 4.340 0.006 0.000 0.204 12 Q C 0.975 176.727 176.000 -0.413 0.000 0.962 12 Q CA 1.004 56.273 55.803 -0.889 0.000 0.879 12 Q CB -0.720 27.256 28.738 -1.271 0.000 0.947 12 Q HN 0.666 nan 8.270 nan 0.000 0.462 13 Y N 1.160 121.469 120.300 0.015 0.000 2.546 13 Y HA 0.233 4.787 4.550 0.006 0.000 0.287 13 Y C 0.412 176.407 175.900 0.159 0.000 1.158 13 Y CA -0.393 57.791 58.100 0.141 0.000 1.307 13 Y CB 0.061 38.636 38.460 0.192 0.000 1.036 13 Y HN -0.026 nan 8.280 nan 0.000 0.532 14 R N 2.336 122.988 120.500 0.253 0.000 2.537 14 R HA 0.080 4.424 4.340 0.006 0.000 0.280 14 R C 0.474 176.953 176.300 0.298 0.000 1.058 14 R CA -0.235 56.032 56.100 0.279 0.000 1.057 14 R CB 0.319 30.785 30.300 0.277 0.000 0.973 14 R HN 0.395 nan 8.270 nan 0.000 0.438 15 E N 1.973 122.355 120.200 0.302 0.000 2.404 15 E HA 0.245 4.598 4.350 0.006 0.000 0.261 15 E C 0.716 177.541 176.600 0.375 0.000 1.074 15 E CA -0.269 56.300 56.400 0.281 0.000 0.917 15 E CB 0.469 30.281 29.700 0.186 0.000 0.965 15 E HN 0.685 nan 8.360 nan 0.000 0.433 16 G N 2.973 111.950 108.800 0.295 0.000 2.614 16 G HA2 -0.411 3.553 3.960 0.006 0.000 0.303 16 G HA3 -0.411 3.553 3.960 0.006 0.000 0.303 16 G C 0.450 175.520 174.900 0.284 0.000 1.270 16 G CA 0.455 45.734 45.100 0.298 0.000 0.988 16 G HN 0.794 nan 8.290 nan 0.000 0.551 17 D N 1.249 121.800 120.400 0.252 0.000 2.311 17 D HA -0.062 4.582 4.640 0.006 0.000 0.212 17 D C 2.414 178.686 176.300 -0.045 0.000 0.972 17 D CA 1.633 55.664 54.000 0.053 0.000 0.887 17 D CB -0.795 39.982 40.800 -0.039 0.000 0.915 17 D HN 0.641 nan 8.370 nan 0.000 0.497 18 G N 0.428 109.253 108.800 0.042 0.000 2.443 18 G HA2 -0.170 3.794 3.960 0.006 0.000 0.219 18 G HA3 -0.170 3.794 3.960 0.006 0.000 0.219 18 G C 0.909 175.980 174.900 0.285 0.000 1.131 18 G CA 0.153 45.310 45.100 0.094 0.000 0.775 18 G HN 0.230 nan 8.290 nan 0.000 0.547 19 S N -0.754 115.111 115.700 0.276 0.000 2.552 19 S HA 0.260 4.733 4.470 0.006 0.000 0.289 19 S C -0.314 174.388 174.600 0.169 0.000 1.304 19 S CA -0.235 58.085 58.200 0.200 0.000 1.063 19 S CB 0.215 63.591 63.200 0.294 0.000 0.848 19 S HN 0.397 nan 8.310 nan 0.000 0.499 20 C N 6.985 126.190 119.300 -0.158 0.000 2.516 20 C HA 0.744 5.208 4.460 0.006 0.000 0.338 20 C C -1.357 173.461 174.990 -0.286 0.000 1.132 20 C CA -0.827 58.000 59.018 -0.319 0.000 1.310 20 C CB -0.581 26.615 27.740 -0.907 0.000 1.898 20 C HN 0.835 nan 8.230 nan 0.000 0.452 21 F N 4.998 124.888 119.950 -0.101 0.000 2.556 21 F HA 0.521 5.052 4.527 0.006 0.000 0.327 21 F C -1.421 174.178 175.800 -0.335 0.000 1.059 21 F CA -2.127 55.798 58.000 -0.125 0.000 0.953 21 F CB 0.932 39.884 39.000 -0.081 0.000 1.227 21 F HN 0.322 nan 8.300 nan 0.000 0.478 22 P HA -0.207 nan 4.420 nan 0.000 0.218 22 P C 0.959 178.144 177.300 -0.191 0.000 1.146 22 P CA 1.576 64.381 63.100 -0.491 0.000 0.820 22 P CB 0.188 31.692 31.700 -0.328 0.000 0.778 23 D N -0.610 119.756 120.400 -0.057 0.000 2.133 23 D HA -0.207 4.437 4.640 0.006 0.000 0.192 23 D C 1.865 178.183 176.300 0.030 0.000 1.001 23 D CA 1.685 55.679 54.000 -0.009 0.000 0.844 23 D CB -0.639 40.169 40.800 0.014 0.000 0.944 23 D HN 0.044 nan 8.370 nan 0.000 0.447 24 A N -0.292 122.572 122.820 0.075 0.000 2.172 24 A HA 0.036 4.360 4.320 0.006 0.000 0.216 24 A C 0.979 178.722 177.584 0.266 0.000 1.154 24 A CA 0.157 52.299 52.037 0.175 0.000 0.701 24 A CB -0.540 18.600 19.000 0.233 0.000 0.789 24 A HN 0.297 nan 8.150 nan 0.000 0.465 25 I N 1.304 121.952 120.570 0.129 0.000 2.517 25 I HA 0.011 4.184 4.170 0.006 0.000 0.285 25 I C -0.046 176.073 176.117 0.004 0.000 1.106 25 I CA -0.417 60.926 61.300 0.071 0.000 1.402 25 I CB 0.474 38.412 38.000 -0.103 0.000 1.399 25 I HN 0.090 nan 8.210 nan 0.000 0.535 26 D N 9.736 130.117 120.400 -0.031 0.000 2.382 26 D HA 0.072 4.716 4.640 0.006 0.000 0.259 26 D C -1.580 174.639 176.300 -0.134 0.000 1.224 26 D CA -1.917 52.075 54.000 -0.015 0.000 0.894 26 D CB 1.424 42.227 40.800 0.006 0.000 1.127 26 D HN 0.233 nan 8.370 nan 0.000 0.487 27 P HA -0.071 nan 4.420 nan 0.000 0.220 27 P C 0.647 177.598 177.300 -0.582 0.000 1.148 27 P CA 0.919 63.756 63.100 -0.437 0.000 0.803 27 P CB 0.030 31.363 31.700 -0.611 0.000 0.782 28 F N -2.359 117.554 119.950 -0.063 0.000 2.727 28 F HA 0.162 4.693 4.527 0.006 0.000 0.302 28 F C 1.873 177.635 175.800 -0.063 0.000 1.097 28 F CA -0.147 57.821 58.000 -0.054 0.000 1.330 28 F CB -0.723 38.257 39.000 -0.032 0.000 1.084 28 F HN -0.171 nan 8.300 nan 0.000 0.578 29 L N -0.300 120.922 121.223 -0.002 0.000 1.988 29 L HA -0.031 4.313 4.340 0.006 0.000 0.207 29 L C 0.945 177.778 176.870 -0.061 0.000 1.071 29 L CA 1.397 56.201 54.840 -0.061 0.000 0.744 29 L CB -0.289 41.633 42.059 -0.229 0.000 0.893 29 L HN 0.063 nan 8.230 nan 0.000 0.433 30 c N -1.404 117.135 118.600 -0.101 0.000 2.345 30 c HA 0.485 5.059 4.570 0.006 0.000 0.370 30 c C 1.965 176.026 174.090 -0.047 0.000 1.209 30 c CA 0.053 56.346 56.329 -0.060 0.000 2.133 30 c CB 1.233 43.697 42.510 -0.077 0.000 2.293 30 c HN 0.623 nan 8.230 nan 0.000 0.544 31 T N -2.291 112.272 114.554 0.014 0.000 3.040 31 T HA 0.125 4.479 4.350 0.006 0.000 0.252 31 T C 0.060 174.639 174.700 -0.202 0.000 1.064 31 T CA 0.858 62.946 62.100 -0.019 0.000 1.110 31 T CB -0.181 68.774 68.868 0.144 0.000 0.921 31 T HN 0.786 nan 8.240 nan 0.000 0.480 32 H N -0.287 118.730 119.070 -0.089 0.000 2.856 32 H HA 0.711 5.271 4.556 0.006 0.000 0.355 32 H C -1.440 173.843 175.328 -0.075 0.000 1.079 32 H CA -0.804 55.202 56.048 -0.070 0.000 1.240 32 H CB 2.111 31.824 29.762 -0.082 0.000 1.701 32 H HN 0.027 nan 8.280 nan 0.000 0.527 33 V N 4.496 124.436 119.914 0.044 0.000 2.448 33 V HA 0.382 4.506 4.120 0.006 0.000 0.295 33 V C -0.089 176.028 176.094 0.039 0.000 1.025 33 V CA -0.578 61.724 62.300 0.004 0.000 0.859 33 V CB 1.504 33.314 31.823 -0.022 0.000 0.988 33 V HN 0.633 nan 8.190 nan 0.000 0.431 34 I N 4.549 125.074 120.570 -0.076 0.000 2.378 34 I HA 0.382 4.555 4.170 0.006 0.000 0.291 34 I C -0.905 175.227 176.117 0.025 0.000 0.992 34 I CA -0.727 60.516 61.300 -0.095 0.000 1.154 34 I CB 1.524 39.228 38.000 -0.493 0.000 1.315 34 I HN 0.592 nan 8.210 nan 0.000 0.448 35 Y N 5.598 125.913 120.300 0.025 0.000 2.316 35 Y HA 0.345 4.899 4.550 0.006 0.000 0.331 35 Y C -0.119 175.749 175.900 -0.054 0.000 1.083 35 Y CA 0.024 58.170 58.100 0.077 0.000 1.206 35 Y CB 1.049 39.633 38.460 0.207 0.000 1.195 35 Y HN 0.536 nan 8.280 nan 0.000 0.497 36 S N 6.187 121.597 115.700 -0.484 0.000 2.532 36 S HA 0.649 5.123 4.470 0.006 0.000 0.299 36 S C -1.459 172.846 174.600 -0.492 0.000 1.105 36 S CA -0.635 57.138 58.200 -0.710 0.000 1.018 36 S CB 1.119 63.424 63.200 -1.491 0.000 1.021 36 S HN 0.498 nan 8.310 nan 0.000 0.483 37 F N 0.882 120.850 119.950 0.031 0.000 2.603 37 F HA 0.759 5.289 4.527 0.006 0.000 0.317 37 F C 0.402 176.380 175.800 0.295 0.000 1.066 37 F CA -0.860 57.211 58.000 0.119 0.000 0.941 37 F CB 1.534 40.509 39.000 -0.042 0.000 1.291 37 F HN 0.710 nan 8.300 nan 0.000 0.472 38 A N 1.609 124.747 122.820 0.529 0.000 2.271 38 A HA 0.642 4.966 4.320 0.006 0.000 0.288 38 A C -0.676 177.216 177.584 0.514 0.000 1.094 38 A CA -0.292 52.035 52.037 0.483 0.000 0.828 38 A CB 0.767 19.942 19.000 0.290 0.000 1.091 38 A HN 0.757 nan 8.150 nan 0.000 0.493 39 N N -1.115 117.866 118.700 0.469 0.000 2.653 39 N HA 0.684 5.428 4.740 0.006 0.000 0.294 39 N C -1.359 174.260 175.510 0.181 0.000 1.305 39 N CA -0.583 52.728 53.050 0.434 0.000 0.827 39 N CB 1.099 39.776 38.487 0.317 0.000 1.415 39 N HN 0.480 nan 8.380 nan 0.000 0.546 40 I N 0.618 121.290 120.570 0.169 0.000 2.447 40 I HA 0.355 4.528 4.170 0.006 0.000 0.287 40 I C -0.834 175.245 176.117 -0.063 0.000 1.023 40 I CA -0.576 60.720 61.300 -0.007 0.000 1.083 40 I CB 1.884 39.778 38.000 -0.177 0.000 1.245 40 I HN 0.296 nan 8.210 nan 0.000 0.434 41 S N 3.932 119.599 115.700 -0.055 0.000 2.521 41 S HA 0.362 4.835 4.470 0.006 0.000 0.295 41 S C -0.048 174.524 174.600 -0.046 0.000 1.098 41 S CA -0.766 57.395 58.200 -0.066 0.000 0.999 41 S CB 1.465 64.636 63.200 -0.048 0.000 1.034 41 S HN 0.793 nan 8.310 nan 0.000 0.483 42 N N 2.955 121.621 118.700 -0.057 0.000 2.714 42 N HA -0.191 4.553 4.740 0.006 0.000 0.252 42 N C -0.582 174.917 175.510 -0.019 0.000 1.014 42 N CA 0.268 53.296 53.050 -0.037 0.000 0.735 42 N CB -1.081 37.396 38.487 -0.017 0.000 0.924 42 N HN 0.686 nan 8.380 nan 0.000 0.540 43 N N -1.248 117.426 118.700 -0.044 0.000 2.708 43 N HA -0.207 4.537 4.740 0.006 0.000 0.249 43 N C -0.866 174.712 175.510 0.112 0.000 1.097 43 N CA 1.522 54.564 53.050 -0.014 0.000 0.710 43 N CB -0.757 37.731 38.487 0.000 0.000 1.032 43 N HN 0.725 nan 8.380 nan 0.000 0.551 44 E N -0.202 120.056 120.200 0.097 0.000 2.293 44 E HA 0.431 4.784 4.350 0.006 0.000 0.270 44 E C -0.006 176.657 176.600 0.106 0.000 0.879 44 E CA -0.862 55.623 56.400 0.140 0.000 0.756 44 E CB 2.323 32.055 29.700 0.054 0.000 1.208 44 E HN 0.181 nan 8.360 nan 0.000 0.428 45 I N 2.062 122.691 120.570 0.098 0.000 2.710 45 I HA -0.009 4.165 4.170 0.006 0.000 0.286 45 I C -0.489 175.378 176.117 -0.416 0.000 1.181 45 I CA 1.023 62.277 61.300 -0.075 0.000 1.430 45 I CB 0.334 38.212 38.000 -0.205 0.000 1.367 45 I HN 0.567 nan 8.210 nan 0.000 0.577 46 D N 3.745 123.975 120.400 -0.284 0.000 2.596 46 D HA 0.340 4.984 4.640 0.006 0.000 0.262 46 D C -0.829 175.532 176.300 0.101 0.000 1.210 46 D CA -0.195 53.696 54.000 -0.182 0.000 0.873 46 D CB 1.672 42.461 40.800 -0.019 0.000 1.408 46 D HN 0.609 nan 8.370 nan 0.000 0.441 47 T N -1.503 113.226 114.554 0.291 0.000 2.748 47 T HA 0.080 4.433 4.350 0.006 0.000 0.304 47 T C 0.340 175.267 174.700 0.378 0.000 1.041 47 T CA -0.284 62.052 62.100 0.394 0.000 1.033 47 T CB 0.905 69.928 68.868 0.259 0.000 0.995 47 T HN 0.526 nan 8.240 nan 0.000 0.536 48 W N 0.220 121.671 121.300 0.252 0.000 3.517 48 W HA 0.256 4.920 4.660 0.006 0.000 0.234 48 W C 0.023 176.693 176.519 0.252 0.000 0.972 48 W CA 0.118 57.621 57.345 0.263 0.000 2.002 48 W CB 0.114 29.780 29.460 0.343 0.000 1.018 48 W HN 0.579 nan 8.180 nan 0.000 0.712 49 E N 1.920 122.492 120.200 0.621 0.000 2.343 49 E HA 0.004 4.358 4.350 0.006 0.000 0.269 49 E C 1.431 178.168 176.600 0.228 0.000 1.047 49 E CA -0.186 56.489 56.400 0.457 0.000 0.874 49 E CB 0.102 29.978 29.700 0.293 0.000 1.033 49 E HN 0.281 nan 8.360 nan 0.000 0.409 50 W N 3.626 125.069 121.300 0.240 0.000 2.325 50 W HA -0.208 4.455 4.660 0.006 0.000 0.299 50 W C 0.630 177.223 176.519 0.124 0.000 1.215 50 W CA 1.299 58.739 57.345 0.158 0.000 1.244 50 W CB -0.917 28.633 29.460 0.151 0.000 1.140 50 W HN 0.398 nan 8.180 nan 0.000 0.523 51 N N 0.639 118.897 118.700 -0.737 0.000 2.279 51 N HA -0.051 4.693 4.740 0.006 0.000 0.226 51 N C 0.541 175.805 175.510 -0.409 0.000 1.126 51 N CA 0.259 52.925 53.050 -0.639 0.000 0.846 51 N CB -0.738 37.052 38.487 -1.161 0.000 1.050 51 N HN -0.084 nan 8.380 nan 0.000 0.502 52 D N 0.853 121.049 120.400 -0.340 0.000 2.133 52 D HA -0.116 4.528 4.640 0.006 0.000 0.195 52 D C 1.772 177.494 176.300 -0.963 0.000 0.997 52 D CA 0.942 54.623 54.000 -0.531 0.000 0.840 52 D CB 0.072 40.556 40.800 -0.527 0.000 0.947 52 D HN 0.114 nan 8.370 nan 0.000 0.452 53 V N 0.809 120.294 119.914 -0.716 0.000 2.469 53 V HA -0.240 3.884 4.120 0.006 0.000 0.251 53 V C 2.422 178.357 176.094 -0.265 0.000 1.064 53 V CA 1.892 63.879 62.300 -0.522 0.000 1.066 53 V CB -0.730 30.989 31.823 -0.174 0.000 0.667 53 V HN 0.229 nan 8.190 nan 0.000 0.461 54 T N 0.070 114.491 114.554 -0.222 0.000 2.851 54 T HA 0.038 4.392 4.350 0.006 0.000 0.262 54 T C 1.839 176.483 174.700 -0.094 0.000 1.043 54 T CA 1.087 63.114 62.100 -0.121 0.000 1.140 54 T CB -0.163 68.642 68.868 -0.105 0.000 0.872 54 T HN 0.309 nan 8.240 nan 0.000 0.446 55 L N -0.163 120.993 121.223 -0.111 0.000 2.156 55 L HA -0.045 4.299 4.340 0.006 0.000 0.208 55 L C 2.454 179.336 176.870 0.019 0.000 1.095 55 L CA 1.030 55.879 54.840 0.015 0.000 0.770 55 L CB -0.605 41.552 42.059 0.163 0.000 0.914 55 L HN 0.237 nan 8.230 nan 0.000 0.439 56 Y N 0.506 120.660 120.300 -0.245 0.000 2.114 56 Y HA -0.301 4.252 4.550 0.006 0.000 0.284 56 Y C 2.496 178.216 175.900 -0.301 0.000 1.143 56 Y CA 1.401 59.292 58.100 -0.347 0.000 1.135 56 Y CB -0.931 37.326 38.460 -0.339 0.000 0.980 56 Y HN 0.301 nan 8.280 nan 0.000 0.499 57 D N -0.910 119.476 120.400 -0.024 0.000 2.117 57 D HA -0.149 4.495 4.640 0.006 0.000 0.197 57 D C 1.940 178.187 176.300 -0.089 0.000 0.987 57 D CA 2.037 55.994 54.000 -0.071 0.000 0.829 57 D CB 0.018 40.793 40.800 -0.042 0.000 0.961 57 D HN 0.211 nan 8.370 nan 0.000 0.460 58 T N 0.234 114.749 114.554 -0.066 0.000 2.708 58 T HA -0.164 4.190 4.350 0.006 0.000 0.266 58 T C 1.804 176.446 174.700 -0.097 0.000 1.037 58 T CA 1.222 63.281 62.100 -0.068 0.000 1.146 58 T CB -0.484 68.361 68.868 -0.037 0.000 0.865 58 T HN 0.143 nan 8.240 nan 0.000 0.435 59 L N 2.082 123.245 121.223 -0.100 0.000 2.012 59 L HA -0.062 4.281 4.340 0.006 0.000 0.210 59 L C 1.741 178.509 176.870 -0.170 0.000 1.073 59 L CA 1.817 56.581 54.840 -0.127 0.000 0.748 59 L CB -0.794 41.233 42.059 -0.053 0.000 0.891 59 L HN 0.118 nan 8.230 nan 0.000 0.431 60 N N -0.747 117.819 118.700 -0.225 0.000 2.515 60 N HA -0.086 4.657 4.740 0.006 0.000 0.185 60 N C 1.667 177.069 175.510 -0.180 0.000 1.109 60 N CA 1.264 54.165 53.050 -0.249 0.000 0.903 60 N CB -0.386 37.891 38.487 -0.351 0.000 0.969 60 N HN 0.665 nan 8.380 nan 0.000 0.450 61 T N -1.229 113.238 114.554 -0.146 0.000 2.951 61 T HA 0.042 4.395 4.350 0.006 0.000 0.268 61 T C 2.017 176.643 174.700 -0.123 0.000 1.073 61 T CA 0.334 62.364 62.100 -0.117 0.000 1.134 61 T CB -0.417 68.396 68.868 -0.092 0.000 0.884 61 T HN 0.090 nan 8.240 nan 0.000 0.479 62 L N 0.256 121.394 121.223 -0.141 0.000 2.263 62 L HA -0.077 4.266 4.340 0.006 0.000 0.216 62 L C 2.655 179.407 176.870 -0.196 0.000 1.111 62 L CA 1.345 56.085 54.840 -0.167 0.000 0.773 62 L CB -0.603 41.346 42.059 -0.183 0.000 0.906 62 L HN 0.262 nan 8.230 nan 0.000 0.439 63 K N -0.278 120.017 120.400 -0.175 0.000 2.504 63 K HA -0.054 4.269 4.320 0.006 0.000 0.195 63 K C 1.642 178.163 176.600 -0.131 0.000 1.036 63 K CA 0.369 56.555 56.287 -0.167 0.000 0.984 63 K CB -0.024 32.383 32.500 -0.154 0.000 0.788 63 K HN 0.288 nan 8.250 nan 0.000 0.488 64 N N 0.551 119.183 118.700 -0.112 0.000 2.354 64 N HA -0.048 4.696 4.740 0.006 0.000 0.179 64 N C 1.375 176.851 175.510 -0.058 0.000 1.021 64 N CA 0.829 53.834 53.050 -0.075 0.000 0.887 64 N CB 0.195 38.644 38.487 -0.062 0.000 0.974 64 N HN 0.185 nan 8.380 nan 0.000 0.437 65 R N 0.126 120.572 120.500 -0.090 0.000 2.112 65 R HA 0.087 4.431 4.340 0.006 0.000 0.216 65 R C 0.127 176.370 176.300 -0.095 0.000 1.080 65 R CA 0.412 56.482 56.100 -0.050 0.000 0.996 65 R CB -0.064 30.193 30.300 -0.071 0.000 0.902 65 R HN 0.058 nan 8.270 nan 0.000 0.449 66 N N 0.833 119.344 118.700 -0.315 0.000 2.626 66 N HA 0.178 4.921 4.740 0.006 0.000 0.249 66 N C -2.332 173.070 175.510 -0.179 0.000 1.021 66 N CA -2.312 50.520 53.050 -0.364 0.000 0.886 66 N CB 1.712 39.681 38.487 -0.862 0.000 1.149 66 N HN -0.243 nan 8.380 nan 0.000 0.517 67 P HA -0.104 nan 4.420 nan 0.000 0.221 67 P C 0.478 177.736 177.300 -0.070 0.000 1.145 67 P CA 1.280 64.346 63.100 -0.057 0.000 0.795 67 P CB 0.367 32.058 31.700 -0.015 0.000 0.775 68 K N -1.387 118.972 120.400 -0.069 0.000 2.356 68 K HA 0.087 4.411 4.320 0.006 0.000 0.195 68 K C 0.870 177.383 176.600 -0.144 0.000 1.037 68 K CA -0.128 56.111 56.287 -0.080 0.000 1.014 68 K CB -0.221 32.257 32.500 -0.038 0.000 0.815 68 K HN 0.146 nan 8.250 nan 0.000 0.507 69 L N 2.935 124.051 121.223 -0.179 0.000 2.540 69 L HA -0.009 4.334 4.340 0.006 0.000 0.276 69 L C -0.378 176.359 176.870 -0.222 0.000 1.212 69 L CA 1.051 55.756 54.840 -0.225 0.000 0.893 69 L CB 0.203 42.114 42.059 -0.246 0.000 1.138 69 L HN 0.003 nan 8.230 nan 0.000 0.491 70 K N 3.784 124.003 120.400 -0.301 0.000 2.207 70 K HA 0.523 4.847 4.320 0.006 0.000 0.255 70 K C -0.155 176.388 176.600 -0.094 0.000 0.941 70 K CA -0.491 55.661 56.287 -0.225 0.000 0.825 70 K CB 2.000 34.291 32.500 -0.348 0.000 1.119 70 K HN 0.743 nan 8.250 nan 0.000 0.430 71 T N -0.562 114.003 114.554 0.018 0.000 2.908 71 T HA 0.782 5.136 4.350 0.006 0.000 0.290 71 T C -0.392 174.490 174.700 0.304 0.000 1.034 71 T CA -0.851 61.335 62.100 0.143 0.000 1.010 71 T CB 1.120 70.041 68.868 0.088 0.000 1.068 71 T HN 0.226 nan 8.240 nan 0.000 0.481 72 L N 1.376 122.786 121.223 0.312 0.000 2.393 72 L HA 0.728 5.071 4.340 0.006 0.000 0.260 72 L C -1.195 175.627 176.870 -0.079 0.000 1.002 72 L CA -0.977 53.967 54.840 0.174 0.000 0.818 72 L CB 2.181 44.333 42.059 0.155 0.000 1.369 72 L HN 0.745 nan 8.230 nan 0.000 0.412 73 L N 0.621 121.577 121.223 -0.445 0.000 2.322 73 L HA 0.723 5.067 4.340 0.006 0.000 0.281 73 L C -0.275 176.540 176.870 -0.093 0.000 1.014 73 L CA 0.221 54.712 54.840 -0.581 0.000 0.815 73 L CB 1.823 43.180 42.059 -1.169 0.000 1.247 73 L HN 0.551 nan 8.230 nan 0.000 0.421 74 S N 3.626 119.387 115.700 0.103 0.000 2.462 74 S HA 0.745 5.219 4.470 0.006 0.000 0.294 74 S C -0.745 174.078 174.600 0.371 0.000 1.144 74 S CA -0.637 57.736 58.200 0.289 0.000 1.088 74 S CB 0.765 64.242 63.200 0.462 0.000 1.009 74 S HN 0.505 nan 8.310 nan 0.000 0.484 75 V N 3.953 124.034 119.914 0.278 0.000 2.472 75 V HA 0.931 5.054 4.120 0.006 0.000 0.290 75 V C 1.164 177.231 176.094 -0.046 0.000 1.037 75 V CA 0.212 62.595 62.300 0.138 0.000 0.908 75 V CB 0.145 32.063 31.823 0.158 0.000 0.985 75 V HN 1.260 nan 8.190 nan 0.000 0.454 76 G N 2.460 110.969 108.800 -0.486 0.000 2.659 76 G HA2 0.478 4.442 3.960 0.006 0.000 0.214 76 G HA3 0.478 4.442 3.960 0.006 0.000 0.214 76 G C 0.383 174.691 174.900 -0.986 0.000 1.191 76 G CA -0.009 44.617 45.100 -0.791 0.000 1.141 76 G HN 2.652 nan 8.290 nan 0.000 0.581 77 G N -2.335 105.676 108.800 -1.314 0.000 2.655 77 G HA2 0.058 4.022 3.960 0.006 0.000 0.680 77 G HA3 0.058 4.022 3.960 0.006 0.000 0.680 77 G C 0.653 175.034 174.900 -0.865 0.000 1.302 77 G CA 0.540 44.479 45.100 -1.935 0.000 0.872 77 G HN 1.368 nan 8.290 nan 0.000 0.540 78 W N -0.287 120.811 121.300 -0.337 0.000 2.518 78 W HA 0.007 4.671 4.660 0.007 0.000 0.273 78 W C 1.985 178.462 176.519 -0.070 0.000 1.247 78 W CA 0.960 58.208 57.345 -0.163 0.000 1.288 78 W CB -0.214 29.166 29.460 -0.134 0.000 1.107 78 W HN 0.531 nan 8.180 nan 0.000 0.586 79 N N -0.136 118.666 118.700 0.170 0.000 2.383 79 N HA -0.024 4.720 4.740 0.006 0.000 0.192 79 N C -0.553 175.128 175.510 0.286 0.000 1.141 79 N CA 0.153 53.320 53.050 0.195 0.000 0.851 79 N CB -0.278 38.326 38.487 0.195 0.000 0.976 79 N HN -0.153 nan 8.380 nan 0.000 0.465 80 F N 1.051 121.036 119.950 0.059 0.000 2.308 80 F HA 0.451 4.981 4.527 0.006 0.000 0.370 80 F C 0.839 176.623 175.800 -0.027 0.000 1.100 80 F CA -1.327 56.700 58.000 0.045 0.000 1.108 80 F CB 0.293 39.284 39.000 -0.016 0.000 1.293 80 F HN -0.102 nan 8.300 nan 0.000 0.478 81 G N 7.084 115.755 108.800 -0.214 0.000 2.109 81 G HA2 0.012 3.976 3.960 0.006 0.000 0.249 81 G HA3 0.012 3.976 3.960 0.006 0.000 0.249 81 G C -1.934 172.967 174.900 0.002 0.000 1.126 81 G CA -0.779 44.251 45.100 -0.118 0.000 0.923 81 G HN 0.565 nan 8.290 nan 0.000 0.439 82 P HA -0.113 nan 4.420 nan 0.000 0.216 82 P C 1.472 178.866 177.300 0.157 0.000 1.150 82 P CA 1.273 64.510 63.100 0.228 0.000 0.837 82 P CB 0.280 32.149 31.700 0.282 0.000 0.786 83 E N -0.346 119.895 120.200 0.069 0.000 2.110 83 E HA -0.150 4.204 4.350 0.006 0.000 0.193 83 E C 1.951 178.505 176.600 -0.077 0.000 0.988 83 E CA 1.062 57.475 56.400 0.021 0.000 0.804 83 E CB -0.919 28.774 29.700 -0.012 0.000 0.745 83 E HN 0.255 nan 8.360 nan 0.000 0.458 84 R N -0.402 119.997 120.500 -0.168 0.000 2.091 84 R HA -0.103 4.240 4.340 0.006 0.000 0.238 84 R C 2.081 178.212 176.300 -0.282 0.000 1.136 84 R CA 1.340 57.264 56.100 -0.292 0.000 0.959 84 R CB -0.465 29.490 30.300 -0.575 0.000 0.856 84 R HN 0.156 nan 8.270 nan 0.000 0.437 85 F N 0.789 120.526 119.950 -0.355 0.000 2.113 85 F HA -0.160 4.370 4.527 0.006 0.000 0.297 85 F C 2.788 178.070 175.800 -0.863 0.000 1.103 85 F CA 1.428 58.963 58.000 -0.775 0.000 1.248 85 F CB -0.619 37.454 39.000 -1.545 0.000 0.999 85 F HN -0.073 nan 8.300 nan 0.000 0.475 86 S N -0.298 115.225 115.700 -0.293 0.000 2.370 86 S HA -0.286 4.188 4.470 0.006 0.000 0.226 86 S C 2.266 176.835 174.600 -0.052 0.000 1.033 86 S CA 1.815 60.046 58.200 0.052 0.000 1.011 86 S CB -0.402 62.944 63.200 0.244 0.000 0.852 86 S HN 0.416 nan 8.310 nan 0.000 0.457 87 K N 0.140 120.474 120.400 -0.111 0.000 2.097 87 K HA -0.014 4.310 4.320 0.006 0.000 0.205 87 K C 1.914 178.427 176.600 -0.146 0.000 1.050 87 K CA 1.266 57.479 56.287 -0.122 0.000 0.938 87 K CB -0.147 32.277 32.500 -0.127 0.000 0.718 87 K HN 0.336 nan 8.250 nan 0.000 0.442 88 I N 1.302 121.753 120.570 -0.197 0.000 2.252 88 I HA -0.152 4.022 4.170 0.006 0.000 0.245 88 I C 2.441 178.496 176.117 -0.103 0.000 1.102 88 I CA 1.297 62.482 61.300 -0.193 0.000 1.385 88 I CB -1.318 36.470 38.000 -0.354 0.000 1.064 88 I HN 0.200 nan 8.210 nan 0.000 0.414 89 A N -0.057 122.717 122.820 -0.077 0.000 2.014 89 A HA -0.075 4.249 4.320 0.006 0.000 0.218 89 A C 2.532 180.095 177.584 -0.036 0.000 1.163 89 A CA 1.352 53.420 52.037 0.053 0.000 0.652 89 A CB -0.447 18.697 19.000 0.240 0.000 0.808 89 A HN 0.366 nan 8.150 nan 0.000 0.449 90 S N -0.183 115.377 115.700 -0.233 0.000 2.371 90 S HA -0.023 4.451 4.470 0.006 0.000 0.224 90 S C 0.688 175.168 174.600 -0.200 0.000 1.029 90 S CA 0.981 58.867 58.200 -0.524 0.000 0.978 90 S CB -0.112 62.815 63.200 -0.456 0.000 0.833 90 S HN 0.564 nan 8.310 nan 0.000 0.466 91 K N 2.111 122.450 120.400 -0.101 0.000 2.262 91 K HA 0.187 4.511 4.320 0.006 0.000 0.282 91 K C 1.190 177.790 176.600 0.001 0.000 1.066 91 K CA -0.021 56.242 56.287 -0.039 0.000 0.901 91 K CB 1.044 33.520 32.500 -0.040 0.000 1.089 91 K HN 0.217 nan 8.250 nan 0.000 0.476 92 T N -0.315 114.254 114.554 0.025 0.000 2.897 92 T HA -0.263 4.091 4.350 0.006 0.000 0.271 92 T C 1.588 176.308 174.700 0.032 0.000 1.084 92 T CA 1.389 63.513 62.100 0.040 0.000 1.123 92 T CB -0.089 68.804 68.868 0.042 0.000 0.865 92 T HN 0.646 nan 8.240 nan 0.000 0.496 93 Q N 1.851 121.663 119.800 0.019 0.000 2.083 93 Q HA -0.085 4.259 4.340 0.006 0.000 0.198 93 Q C 2.339 178.352 176.000 0.022 0.000 0.969 93 Q CA 2.022 57.835 55.803 0.017 0.000 0.838 93 Q CB -0.662 28.081 28.738 0.008 0.000 0.900 93 Q HN 0.719 nan 8.270 nan 0.000 0.436 94 S N 0.425 116.133 115.700 0.013 0.000 2.446 94 S HA -0.001 4.472 4.470 0.006 0.000 0.225 94 S C 2.023 176.659 174.600 0.060 0.000 1.016 94 S CA 0.583 58.792 58.200 0.015 0.000 0.943 94 S CB -0.179 63.004 63.200 -0.029 0.000 0.786 94 S HN 0.385 nan 8.310 nan 0.000 0.508 95 R N 1.705 122.245 120.500 0.067 0.000 2.066 95 R HA 0.082 4.425 4.340 0.006 0.000 0.232 95 R C 2.675 179.057 176.300 0.136 0.000 1.131 95 R CA 0.991 57.167 56.100 0.127 0.000 0.955 95 R CB -0.222 30.143 30.300 0.108 0.000 0.851 95 R HN 0.377 nan 8.270 nan 0.000 0.432 96 R N -0.206 120.343 120.500 0.081 0.000 2.115 96 R HA -0.083 4.261 4.340 0.006 0.000 0.230 96 R C 1.543 177.877 176.300 0.056 0.000 1.111 96 R CA 1.869 58.002 56.100 0.055 0.000 0.976 96 R CB -0.235 30.087 30.300 0.037 0.000 0.870 96 R HN 0.230 nan 8.270 nan 0.000 0.445 97 T N 0.973 115.571 114.554 0.073 0.000 2.708 97 T HA -0.153 4.200 4.350 0.006 0.000 0.266 97 T C 1.307 176.070 174.700 0.106 0.000 1.037 97 T CA 1.497 63.640 62.100 0.073 0.000 1.146 97 T CB -0.384 68.524 68.868 0.066 0.000 0.865 97 T HN 0.268 nan 8.240 nan 0.000 0.435 98 F N 1.808 121.750 119.950 -0.014 0.000 2.102 98 F HA -0.002 4.528 4.527 0.006 0.000 0.298 98 F C 1.976 177.782 175.800 0.009 0.000 1.105 98 F CA 0.736 58.723 58.000 -0.022 0.000 1.239 98 F CB -0.696 38.278 39.000 -0.044 0.000 0.991 98 F HN 0.089 nan 8.300 nan 0.000 0.474 99 I N 0.367 120.829 120.570 -0.179 0.000 2.208 99 I HA -0.335 3.838 4.170 0.006 0.000 0.245 99 I C 2.515 178.547 176.117 -0.142 0.000 1.097 99 I CA 1.450 62.600 61.300 -0.250 0.000 1.363 99 I CB -0.547 37.400 38.000 -0.088 0.000 1.051 99 I HN 0.093 nan 8.210 nan 0.000 0.413 100 K N 0.584 120.950 120.400 -0.056 0.000 2.148 100 K HA -0.130 4.194 4.320 0.006 0.000 0.204 100 K C 2.224 178.821 176.600 -0.005 0.000 1.050 100 K CA 1.753 58.036 56.287 -0.007 0.000 0.942 100 K CB -0.167 32.341 32.500 0.014 0.000 0.724 100 K HN 0.422 nan 8.250 nan 0.000 0.446 101 S N -0.117 115.561 115.700 -0.037 0.000 2.522 101 S HA -0.022 4.452 4.470 0.006 0.000 0.227 101 S C 2.005 176.605 174.600 0.000 0.000 0.986 101 S CA 0.385 58.583 58.200 -0.004 0.000 0.929 101 S CB -0.129 63.075 63.200 0.006 0.000 0.769 101 S HN -0.053 nan 8.310 nan 0.000 0.529 102 V N 2.891 122.760 119.914 -0.075 0.000 2.255 102 V HA 0.008 4.132 4.120 0.006 0.000 0.243 102 V C -0.317 175.845 176.094 0.114 0.000 1.038 102 V CA 1.468 63.768 62.300 -0.000 0.000 1.008 102 V CB -1.719 30.061 31.823 -0.072 0.000 0.645 102 V HN 0.343 nan 8.190 nan 0.000 0.449 103 P HA -0.133 nan 4.420 nan 0.000 0.215 103 P C -1.386 175.929 177.300 0.025 0.000 1.163 103 P CA 2.155 65.250 63.100 -0.009 0.000 0.894 103 P CB -1.240 30.459 31.700 -0.002 0.000 0.791 104 P HA -0.153 nan 4.420 nan 0.000 0.217 104 P C 1.470 178.831 177.300 0.103 0.000 1.150 104 P CA 1.009 64.146 63.100 0.062 0.000 0.832 104 P CB -0.448 31.297 31.700 0.074 0.000 0.787 105 F N -0.093 119.879 119.950 0.037 0.000 2.084 105 F HA -0.159 4.372 4.527 0.006 0.000 0.296 105 F C 1.905 177.795 175.800 0.150 0.000 1.111 105 F CA 1.359 59.427 58.000 0.114 0.000 1.224 105 F CB -0.969 38.124 39.000 0.155 0.000 0.991 105 F HN -0.265 nan 8.300 nan 0.000 0.471 106 L N 0.351 121.724 121.223 0.250 0.000 2.042 106 L HA -0.209 4.134 4.340 0.006 0.000 0.210 106 L C 2.504 179.404 176.870 0.049 0.000 1.076 106 L CA 1.628 56.575 54.840 0.179 0.000 0.749 106 L CB -1.155 40.964 42.059 0.101 0.000 0.893 106 L HN 0.034 nan 8.230 nan 0.000 0.432 107 R N -1.170 119.316 120.500 -0.022 0.000 2.081 107 R HA -0.104 4.240 4.340 0.006 0.000 0.235 107 R C 2.272 178.490 176.300 -0.135 0.000 1.131 107 R CA 1.793 57.848 56.100 -0.074 0.000 0.960 107 R CB -0.838 29.422 30.300 -0.067 0.000 0.856 107 R HN 0.310 nan 8.270 nan 0.000 0.436 108 T N -0.034 114.395 114.554 -0.209 0.000 2.684 108 T HA -0.123 4.231 4.350 0.006 0.000 0.267 108 T C 1.078 175.505 174.700 -0.454 0.000 1.036 108 T CA 1.453 63.333 62.100 -0.367 0.000 1.148 108 T CB -0.268 68.278 68.868 -0.538 0.000 0.863 108 T HN 0.363 nan 8.240 nan 0.000 0.436 109 H N 0.026 118.972 119.070 -0.207 0.000 2.539 109 H HA 0.334 4.894 4.556 0.006 0.000 0.267 109 H C 1.734 176.844 175.328 -0.364 0.000 0.982 109 H CA 0.482 56.393 56.048 -0.227 0.000 1.146 109 H CB -0.168 29.483 29.762 -0.185 0.000 1.382 109 H HN 0.533 nan 8.280 nan 0.000 0.577 110 G N 1.023 109.700 108.800 -0.206 0.000 2.182 110 G HA2 -0.267 3.696 3.960 0.006 0.000 0.248 110 G HA3 -0.267 3.696 3.960 0.006 0.000 0.248 110 G C -0.368 174.325 174.900 -0.345 0.000 1.042 110 G CA -0.231 44.714 45.100 -0.258 0.000 0.775 110 G HN 0.182 nan 8.290 nan 0.000 0.501 111 F N 0.157 120.033 119.950 -0.123 0.000 2.379 111 F HA 0.451 4.982 4.527 0.006 0.000 0.332 111 F C 1.318 177.063 175.800 -0.092 0.000 1.096 111 F CA -0.800 57.132 58.000 -0.112 0.000 1.105 111 F CB 1.118 40.045 39.000 -0.120 0.000 1.189 111 F HN 0.012 nan 8.300 nan 0.000 0.515 112 D N 0.996 121.487 120.400 0.152 0.000 2.354 112 D HA 0.216 4.860 4.640 0.006 0.000 0.209 112 D C 0.826 177.163 176.300 0.062 0.000 1.015 112 D CA 0.559 54.597 54.000 0.063 0.000 0.867 112 D CB 0.697 41.527 40.800 0.050 0.000 0.933 112 D HN 0.647 nan 8.370 nan 0.000 0.520 113 G N 0.229 109.096 108.800 0.111 0.000 2.488 113 G HA2 0.435 4.399 3.960 0.006 0.000 0.301 113 G HA3 0.435 4.399 3.960 0.006 0.000 0.301 113 G C -2.258 172.703 174.900 0.101 0.000 1.339 113 G CA -0.711 44.443 45.100 0.090 0.000 0.803 113 G HN 0.049 nan 8.290 nan 0.000 0.482 114 L N 0.377 121.711 121.223 0.186 0.000 2.362 114 L HA 0.795 5.139 4.340 0.006 0.000 0.275 114 L C -1.411 175.530 176.870 0.119 0.000 0.998 114 L CA -0.608 54.332 54.840 0.166 0.000 0.820 114 L CB 2.177 44.414 42.059 0.296 0.000 1.270 114 L HN 0.582 nan 8.230 nan 0.000 0.415 115 D N 4.024 124.486 120.400 0.103 0.000 2.344 115 D HA 0.398 5.042 4.640 0.006 0.000 0.239 115 D C -1.167 175.228 176.300 0.159 0.000 1.064 115 D CA -0.126 53.934 54.000 0.101 0.000 0.829 115 D CB 1.082 41.968 40.800 0.143 0.000 1.129 115 D HN 0.530 nan 8.370 nan 0.000 0.506 116 L N 3.084 124.376 121.223 0.114 0.000 2.281 116 L HA 0.572 4.916 4.340 0.006 0.000 0.285 116 L C 0.368 177.278 176.870 0.066 0.000 1.074 116 L CA -0.633 54.275 54.840 0.112 0.000 0.817 116 L CB 1.427 43.529 42.059 0.073 0.000 1.168 116 L HN 0.597 nan 8.230 nan 0.000 0.434 117 A N 4.270 127.104 122.820 0.023 0.000 3.201 117 A HA 0.156 4.480 4.320 0.006 0.000 0.312 117 A C -0.801 176.632 177.584 -0.253 0.000 1.011 117 A CA -0.468 51.505 52.037 -0.106 0.000 0.987 117 A CB -0.074 18.868 19.000 -0.096 0.000 1.060 117 A HN 0.712 nan 8.150 nan 0.000 0.505 118 W N 2.430 123.392 121.300 -0.563 0.000 2.485 118 W HA 0.519 5.183 4.660 0.006 0.000 0.315 118 W C -1.406 174.823 176.519 -0.483 0.000 1.304 118 W CA -0.742 56.153 57.345 -0.749 0.000 1.345 118 W CB 0.194 29.035 29.460 -1.032 0.000 1.368 118 W HN 0.341 nan 8.180 nan 0.000 0.497 119 L N 9.164 130.320 121.223 -0.111 0.000 2.417 119 L HA 0.343 4.687 4.340 0.006 0.000 0.259 119 L C -1.147 175.520 176.870 -0.338 0.000 1.023 119 L CA -0.662 53.748 54.840 -0.717 0.000 0.901 119 L CB 0.133 41.541 42.059 -1.085 0.000 1.227 119 L HN 0.216 nan 8.230 nan 0.000 0.454 120 Y N 1.812 122.208 120.300 0.160 0.000 2.581 120 Y HA 0.569 5.123 4.550 0.006 0.000 0.345 120 Y C -2.356 173.382 175.900 -0.271 0.000 1.036 120 Y CA -2.456 55.610 58.100 -0.057 0.000 1.042 120 Y CB 1.950 40.377 38.460 -0.055 0.000 1.289 120 Y HN 0.283 nan 8.280 nan 0.000 0.471 121 P HA 0.211 nan 4.420 nan 0.000 0.275 121 P C -0.134 176.916 177.300 -0.417 0.000 1.227 121 P CA 0.041 62.571 63.100 -0.950 0.000 0.781 121 P CB 1.420 32.079 31.700 -1.734 0.000 0.906 122 G N 1.882 110.567 108.800 -0.191 0.000 2.532 122 G HA2 0.157 4.121 3.960 0.006 0.000 0.291 122 G HA3 0.157 4.121 3.960 0.006 0.000 0.291 122 G C 0.973 175.791 174.900 -0.136 0.000 1.349 122 G CA -0.608 44.427 45.100 -0.109 0.000 1.038 122 G HN 0.479 nan 8.290 nan 0.000 0.518 123 R N -0.540 119.912 120.500 -0.081 0.000 2.091 123 R HA -0.069 4.275 4.340 0.006 0.000 0.238 123 R C 2.370 178.636 176.300 -0.057 0.000 1.136 123 R CA 1.247 57.303 56.100 -0.072 0.000 0.959 123 R CB -0.161 30.113 30.300 -0.043 0.000 0.856 123 R HN 0.476 nan 8.270 nan 0.000 0.437 124 R N -0.133 120.358 120.500 -0.015 0.000 2.323 124 R HA -0.015 4.329 4.340 0.006 0.000 0.198 124 R C 0.692 177.048 176.300 0.092 0.000 0.988 124 R CA 0.551 56.672 56.100 0.036 0.000 1.041 124 R CB 0.183 30.525 30.300 0.069 0.000 0.926 124 R HN 0.318 nan 8.270 nan 0.000 0.476 125 D N 0.414 120.817 120.400 0.005 0.000 2.380 125 D HA -0.054 4.589 4.640 0.006 0.000 0.212 125 D C 1.514 177.716 176.300 -0.163 0.000 1.021 125 D CA 0.294 54.300 54.000 0.011 0.000 0.884 125 D CB 0.180 40.863 40.800 -0.194 0.000 1.001 125 D HN 0.077 nan 8.370 nan 0.000 0.506 126 K N 1.653 121.906 120.400 -0.244 0.000 2.090 126 K HA -0.269 4.054 4.320 0.006 0.000 0.218 126 K C 2.112 178.595 176.600 -0.195 0.000 1.055 126 K CA 1.458 57.596 56.287 -0.247 0.000 0.941 126 K CB 0.060 32.453 32.500 -0.178 0.000 0.722 126 K HN -0.065 nan 8.250 nan 0.000 0.458 127 R N -0.390 119.973 120.500 -0.228 0.000 2.083 127 R HA -0.157 4.187 4.340 0.006 0.000 0.237 127 R C 2.291 178.440 176.300 -0.252 0.000 1.137 127 R CA 1.934 57.869 56.100 -0.275 0.000 0.951 127 R CB -0.358 29.700 30.300 -0.404 0.000 0.851 127 R HN 0.533 nan 8.270 nan 0.000 0.434 128 H N 0.310 119.392 119.070 0.020 0.000 2.423 128 H HA -0.105 4.454 4.556 0.006 0.000 0.297 128 H C 2.134 177.536 175.328 0.122 0.000 1.075 128 H CA 0.901 57.004 56.048 0.092 0.000 1.342 128 H CB -0.228 29.636 29.762 0.170 0.000 1.395 128 H HN 0.229 nan 8.280 nan 0.000 0.530 129 L N 0.707 121.997 121.223 0.111 0.000 2.017 129 L HA -0.173 4.171 4.340 0.006 0.000 0.208 129 L C 2.099 179.001 176.870 0.053 0.000 1.073 129 L CA 1.507 56.378 54.840 0.052 0.000 0.745 129 L CB -0.438 41.455 42.059 -0.278 0.000 0.894 129 L HN 0.214 nan 8.230 nan 0.000 0.432 130 T N 0.140 114.696 114.554 0.003 0.000 2.720 130 T HA -0.197 4.157 4.350 0.006 0.000 0.268 130 T C 1.857 176.568 174.700 0.019 0.000 1.037 130 T CA 1.419 63.528 62.100 0.016 0.000 1.144 130 T CB -0.313 68.552 68.868 -0.006 0.000 0.864 130 T HN 0.549 nan 8.240 nan 0.000 0.444 131 A N 0.990 123.831 122.820 0.035 0.000 1.930 131 A HA 0.041 4.365 4.320 0.006 0.000 0.217 131 A C 2.226 179.834 177.584 0.041 0.000 1.175 131 A CA 1.087 53.145 52.037 0.035 0.000 0.627 131 A CB -0.709 18.339 19.000 0.079 0.000 0.815 131 A HN 0.395 nan 8.150 nan 0.000 0.443 132 L N -0.068 121.216 121.223 0.103 0.000 2.017 132 L HA -0.098 4.245 4.340 0.006 0.000 0.208 132 L C 2.399 179.286 176.870 0.028 0.000 1.073 132 L CA 1.909 56.821 54.840 0.119 0.000 0.745 132 L CB -0.572 41.629 42.059 0.235 0.000 0.894 132 L HN 0.151 nan 8.230 nan 0.000 0.432 133 V N -0.245 119.677 119.914 0.014 0.000 2.295 133 V HA -0.303 3.820 4.120 0.006 0.000 0.246 133 V C 2.653 178.650 176.094 -0.161 0.000 1.049 133 V CA 2.110 64.384 62.300 -0.043 0.000 1.024 133 V CB -0.661 31.174 31.823 0.021 0.000 0.648 133 V HN 0.485 nan 8.190 nan 0.000 0.447 134 K N -0.091 120.173 120.400 -0.226 0.000 2.026 134 K HA -0.216 4.107 4.320 0.006 0.000 0.208 134 K C 2.181 178.596 176.600 -0.308 0.000 1.048 134 K CA 1.921 57.919 56.287 -0.482 0.000 0.929 134 K CB -0.101 32.177 32.500 -0.371 0.000 0.713 134 K HN 0.548 nan 8.250 nan 0.000 0.439 135 E N -0.024 120.072 120.200 -0.173 0.000 2.107 135 E HA -0.193 4.160 4.350 0.006 0.000 0.191 135 E C 1.888 178.389 176.600 -0.164 0.000 0.982 135 E CA 1.151 57.477 56.400 -0.123 0.000 0.809 135 E CB -0.035 29.633 29.700 -0.054 0.000 0.756 135 E HN 0.205 nan 8.360 nan 0.000 0.459 136 M N 1.202 120.670 119.600 -0.220 0.000 2.117 136 M HA -0.160 4.324 4.480 0.006 0.000 0.262 136 M C 1.972 177.913 176.300 -0.598 0.000 1.065 136 M CA 1.586 56.640 55.300 -0.411 0.000 1.114 136 M CB 0.061 32.409 32.600 -0.420 0.000 1.361 136 M HN -0.204 nan 8.290 nan 0.000 0.408 137 K N 0.177 120.342 120.400 -0.391 0.000 2.057 137 K HA 0.076 4.400 4.320 0.006 0.000 0.206 137 K C 1.790 178.336 176.600 -0.091 0.000 1.050 137 K CA 1.770 57.913 56.287 -0.241 0.000 0.935 137 K CB -0.760 31.672 32.500 -0.113 0.000 0.715 137 K HN 0.348 nan 8.250 nan 0.000 0.439 138 A N 0.602 123.357 122.820 -0.107 0.000 1.902 138 A HA -0.183 4.140 4.320 0.006 0.000 0.217 138 A C 2.141 179.734 177.584 0.016 0.000 1.181 138 A CA 2.048 54.064 52.037 -0.035 0.000 0.623 138 A CB -0.715 18.251 19.000 -0.057 0.000 0.818 138 A HN 0.526 nan 8.150 nan 0.000 0.443 139 E N -0.845 119.355 120.200 0.001 0.000 2.106 139 E HA -0.128 4.226 4.350 0.006 0.000 0.192 139 E C 1.524 178.274 176.600 0.250 0.000 0.984 139 E CA 1.152 57.604 56.400 0.086 0.000 0.806 139 E CB -0.394 29.341 29.700 0.059 0.000 0.750 139 E HN 0.487 nan 8.360 nan 0.000 0.458 140 F N 0.478 120.422 119.950 -0.009 0.000 2.186 140 F HA 0.103 4.634 4.527 0.006 0.000 0.299 140 F C 2.324 178.130 175.800 0.010 0.000 1.090 140 F CA 0.865 58.866 58.000 0.002 0.000 1.307 140 F CB -1.247 37.758 39.000 0.007 0.000 1.019 140 F HN 0.177 nan 8.300 nan 0.000 0.489 141 A N -0.341 122.605 122.820 0.209 0.000 1.930 141 A HA -0.167 4.157 4.320 0.006 0.000 0.217 141 A C 2.354 179.989 177.584 0.085 0.000 1.175 141 A CA 1.479 53.589 52.037 0.121 0.000 0.627 141 A CB -0.653 18.402 19.000 0.092 0.000 0.815 141 A HN 0.273 nan 8.150 nan 0.000 0.443 142 R N -0.372 120.178 120.500 0.084 0.000 2.075 142 R HA -0.099 4.245 4.340 0.006 0.000 0.232 142 R C 2.215 178.545 176.300 0.050 0.000 1.126 142 R CA 1.452 57.587 56.100 0.058 0.000 0.963 142 R CB -0.208 30.124 30.300 0.053 0.000 0.858 142 R HN 0.564 nan 8.270 nan 0.000 0.435 143 E N 0.143 120.381 120.200 0.063 0.000 2.204 143 E HA -0.151 4.202 4.350 0.006 0.000 0.195 143 E C 1.469 178.077 176.600 0.012 0.000 0.990 143 E CA 1.168 57.587 56.400 0.032 0.000 0.821 143 E CB 0.024 29.737 29.700 0.021 0.000 0.750 143 E HN 0.449 nan 8.360 nan 0.000 0.477 144 A N 0.778 123.612 122.820 0.023 0.000 2.121 144 A HA -0.158 4.166 4.320 0.006 0.000 0.218 144 A C 1.964 179.556 177.584 0.013 0.000 1.154 144 A CA 0.881 52.925 52.037 0.013 0.000 0.679 144 A CB -0.339 18.677 19.000 0.028 0.000 0.795 144 A HN 0.291 nan 8.150 nan 0.000 0.458 145 Q N -0.549 119.262 119.800 0.019 0.000 2.291 145 Q HA -0.045 4.298 4.340 0.006 0.000 0.206 145 Q C 1.910 177.915 176.000 0.008 0.000 0.976 145 Q CA 0.928 56.740 55.803 0.015 0.000 0.875 145 Q CB -0.347 28.402 28.738 0.018 0.000 0.927 145 Q HN 0.673 nan 8.270 nan 0.000 0.450 146 A N 0.419 123.241 122.820 0.004 0.000 2.255 146 A HA 0.230 4.553 4.320 0.006 0.000 0.206 146 A C 1.395 178.976 177.584 -0.005 0.000 1.193 146 A CA 0.759 52.795 52.037 -0.001 0.000 0.794 146 A CB -0.584 18.413 19.000 -0.005 0.000 0.794 146 A HN 0.459 nan 8.150 nan 0.000 0.481 147 G N -1.724 107.074 108.800 -0.003 0.000 2.137 147 G HA2 -0.176 3.787 3.960 0.006 0.000 0.237 147 G HA3 -0.176 3.787 3.960 0.006 0.000 0.237 147 G C 0.320 175.214 174.900 -0.011 0.000 1.002 147 G CA 0.606 45.703 45.100 -0.006 0.000 0.702 147 G HN 1.125 nan 8.290 nan 0.000 0.515 148 T N -0.818 113.728 114.554 -0.014 0.000 2.924 148 T HA 0.560 4.913 4.350 0.006 0.000 0.291 148 T C 0.175 174.863 174.700 -0.020 0.000 1.045 148 T CA 0.120 62.207 62.100 -0.022 0.000 1.015 148 T CB 1.575 70.423 68.868 -0.034 0.000 1.103 148 T HN 0.449 nan 8.240 nan 0.000 0.496 149 E N 2.399 122.585 120.200 -0.023 0.000 2.493 149 E HA 0.058 4.411 4.350 0.006 0.000 0.255 149 E C 0.393 176.978 176.600 -0.024 0.000 0.999 149 E CA -0.079 56.311 56.400 -0.016 0.000 0.934 149 E CB 0.388 30.078 29.700 -0.017 0.000 0.940 149 E HN 0.434 nan 8.360 nan 0.000 0.473 150 R N 4.554 125.052 120.500 -0.004 0.000 2.537 150 R HA -0.010 4.334 4.340 0.006 0.000 0.281 150 R C -0.356 175.928 176.300 -0.027 0.000 0.988 150 R CA -0.158 55.941 56.100 -0.002 0.000 1.077 150 R CB 0.231 30.562 30.300 0.053 0.000 0.932 150 R HN 0.597 nan 8.270 nan 0.000 0.409 151 L N 5.318 126.452 121.223 -0.147 0.000 2.461 151 L HA 0.115 4.459 4.340 0.006 0.000 0.272 151 L C 0.341 177.226 176.870 0.025 0.000 1.197 151 L CA -0.072 54.623 54.840 -0.241 0.000 0.836 151 L CB 0.450 42.007 42.059 -0.836 0.000 1.105 151 L HN 0.482 nan 8.230 nan 0.000 0.477 152 L N 3.379 124.666 121.223 0.105 0.000 2.375 152 L HA 0.379 4.722 4.340 0.006 0.000 0.271 152 L C -0.454 176.591 176.870 0.293 0.000 1.107 152 L CA -0.445 54.525 54.840 0.217 0.000 0.806 152 L CB 1.197 43.402 42.059 0.243 0.000 1.146 152 L HN 0.373 nan 8.230 nan 0.000 0.447 153 L N 2.580 123.920 121.223 0.196 0.000 2.406 153 L HA 0.514 4.858 4.340 0.006 0.000 0.270 153 L C -0.230 176.547 176.870 -0.154 0.000 0.982 153 L CA 0.159 55.054 54.840 0.091 0.000 0.843 153 L CB 1.540 43.622 42.059 0.037 0.000 1.225 153 L HN 0.723 nan 8.230 nan 0.000 0.412 154 S N 3.486 119.015 115.700 -0.285 0.000 2.709 154 S HA 1.045 5.519 4.470 0.006 0.000 0.302 154 S C -0.668 173.789 174.600 -0.238 0.000 1.127 154 S CA -0.255 57.605 58.200 -0.565 0.000 0.905 154 S CB 2.004 64.335 63.200 -1.447 0.000 1.151 154 S HN 1.174 nan 8.310 nan 0.000 0.510 155 A N 0.020 122.730 122.820 -0.183 0.000 2.520 155 A HA 0.853 5.176 4.320 0.006 0.000 0.298 155 A C -0.546 177.066 177.584 0.046 0.000 1.051 155 A CA -0.502 51.523 52.037 -0.021 0.000 0.690 155 A CB 1.180 20.182 19.000 0.003 0.000 1.281 155 A HN 1.742 nan 8.150 nan 0.000 0.402 156 A N 1.454 124.332 122.820 0.097 0.000 2.276 156 A HA 0.649 4.973 4.320 0.006 0.000 0.300 156 A C -0.426 177.192 177.584 0.057 0.000 1.235 156 A CA -0.305 51.799 52.037 0.112 0.000 0.867 156 A CB 0.218 19.284 19.000 0.111 0.000 1.137 156 A HN 1.276 nan 8.150 nan 0.000 0.527 157 V N 2.101 122.019 119.914 0.007 0.000 2.769 157 V HA 0.455 4.579 4.120 0.006 0.000 0.312 157 V C 0.847 176.879 176.094 -0.104 0.000 1.061 157 V CA -0.629 61.613 62.300 -0.097 0.000 0.931 157 V CB 1.938 33.561 31.823 -0.332 0.000 1.010 157 V HN 1.010 nan 8.190 nan 0.000 0.433 158 S N 2.421 118.088 115.700 -0.056 0.000 2.563 158 S HA 0.299 4.772 4.470 0.006 0.000 0.284 158 S C 1.020 175.516 174.600 -0.173 0.000 1.331 158 S CA 0.350 58.509 58.200 -0.069 0.000 1.047 158 S CB 1.047 64.157 63.200 -0.150 0.000 0.859 158 S HN 1.122 nan 8.310 nan 0.000 0.514 159 A N 3.625 126.344 122.820 -0.168 0.000 2.390 159 A HA 0.464 4.788 4.320 0.006 0.000 0.232 159 A C 0.940 178.590 177.584 0.110 0.000 1.233 159 A CA 0.218 52.211 52.037 -0.074 0.000 0.907 159 A CB -0.306 18.566 19.000 -0.214 0.000 0.967 159 A HN 0.945 nan 8.150 nan 0.000 0.512 160 G N -0.077 108.742 108.800 0.032 0.000 2.333 160 G HA2 0.341 4.304 3.960 0.006 0.000 0.290 160 G HA3 0.341 4.304 3.960 0.006 0.000 0.290 160 G C 0.680 175.616 174.900 0.061 0.000 1.150 160 G CA -0.142 45.032 45.100 0.123 0.000 0.895 160 G HN 0.334 nan 8.290 nan 0.000 0.444 161 K N 2.397 122.819 120.400 0.037 0.000 2.052 161 K HA -0.208 4.116 4.320 0.006 0.000 0.215 161 K C 2.105 178.653 176.600 -0.087 0.000 1.053 161 K CA 1.524 57.723 56.287 -0.146 0.000 0.934 161 K CB -0.176 32.002 32.500 -0.537 0.000 0.717 161 K HN 0.632 nan 8.250 nan 0.000 0.450 162 I N 0.620 121.141 120.570 -0.082 0.000 2.179 162 I HA -0.271 3.903 4.170 0.006 0.000 0.242 162 I C 2.557 178.659 176.117 -0.024 0.000 1.088 162 I CA 1.246 62.512 61.300 -0.055 0.000 1.357 162 I CB -0.466 37.502 38.000 -0.053 0.000 1.051 162 I HN 0.306 nan 8.210 nan 0.000 0.409 163 A N 1.064 123.863 122.820 -0.034 0.000 1.940 163 A HA -0.178 4.145 4.320 0.006 0.000 0.219 163 A C 2.284 179.943 177.584 0.126 0.000 1.176 163 A CA 1.542 53.556 52.037 -0.037 0.000 0.631 163 A CB -0.791 18.105 19.000 -0.173 0.000 0.814 163 A HN 0.400 nan 8.150 nan 0.000 0.446 164 I N -0.252 120.396 120.570 0.131 0.000 2.202 164 I HA -0.213 3.960 4.170 0.006 0.000 0.242 164 I C 1.870 178.123 176.117 0.226 0.000 1.091 164 I CA 1.441 62.867 61.300 0.210 0.000 1.368 164 I CB -0.465 37.609 38.000 0.123 0.000 1.058 164 I HN 0.237 nan 8.210 nan 0.000 0.410 165 D N 0.539 121.028 120.400 0.149 0.000 2.117 165 D HA -0.169 4.474 4.640 0.006 0.000 0.197 165 D C 2.221 178.547 176.300 0.043 0.000 0.987 165 D CA 0.988 55.047 54.000 0.099 0.000 0.829 165 D CB -0.315 40.528 40.800 0.071 0.000 0.961 165 D HN 0.217 nan 8.370 nan 0.000 0.460 166 R N 0.119 120.630 120.500 0.018 0.000 2.070 166 R HA -0.084 4.260 4.340 0.006 0.000 0.233 166 R C 1.656 177.897 176.300 -0.098 0.000 1.137 166 R CA 1.649 57.727 56.100 -0.037 0.000 0.945 166 R CB -0.208 30.061 30.300 -0.051 0.000 0.845 166 R HN 0.200 nan 8.270 nan 0.000 0.430 167 G N -1.548 107.154 108.800 -0.163 0.000 3.735 167 G HA2 0.162 4.126 3.960 0.006 0.000 0.283 167 G HA3 0.162 4.126 3.960 0.006 0.000 0.283 167 G C -0.788 173.764 174.900 -0.579 0.000 1.007 167 G CA -0.297 44.555 45.100 -0.413 0.000 0.821 167 G HN 0.125 nan 8.290 nan 0.000 0.505 168 Y N -0.125 120.094 120.300 -0.136 0.000 2.425 168 Y HA 0.448 5.001 4.550 0.006 0.000 0.344 168 Y C -0.942 174.900 175.900 -0.097 0.000 0.969 168 Y CA -1.463 56.562 58.100 -0.126 0.000 1.052 168 Y CB 2.439 40.837 38.460 -0.103 0.000 1.215 168 Y HN -0.064 nan 8.280 nan 0.000 0.451 169 D N 3.741 124.181 120.400 0.068 0.000 2.514 169 D HA 0.198 4.842 4.640 0.006 0.000 0.267 169 D C 0.952 177.263 176.300 0.019 0.000 1.165 169 D CA -0.010 53.999 54.000 0.016 0.000 0.958 169 D CB 0.314 41.108 40.800 -0.011 0.000 0.992 169 D HN 0.454 nan 8.370 nan 0.000 0.506 170 I N 1.615 122.187 120.570 0.003 0.000 2.145 170 I HA -0.300 3.874 4.170 0.006 0.000 0.244 170 I C 2.313 178.400 176.117 -0.051 0.000 1.075 170 I CA 1.127 62.403 61.300 -0.040 0.000 1.332 170 I CB -1.348 36.591 38.000 -0.102 0.000 1.033 170 I HN 0.324 nan 8.210 nan 0.000 0.410 171 A N -0.019 122.764 122.820 -0.061 0.000 1.933 171 A HA -0.208 4.115 4.320 0.006 0.000 0.218 171 A C 2.243 179.793 177.584 -0.056 0.000 1.175 171 A CA 1.302 53.300 52.037 -0.064 0.000 0.628 171 A CB -0.388 18.573 19.000 -0.064 0.000 0.814 171 A HN 0.465 nan 8.150 nan 0.000 0.444 172 Q N -0.210 119.572 119.800 -0.030 0.000 2.033 172 Q HA -0.086 4.257 4.340 0.006 0.000 0.196 172 Q C 2.267 178.278 176.000 0.018 0.000 0.970 172 Q CA 1.683 57.482 55.803 -0.006 0.000 0.828 172 Q CB -0.508 28.247 28.738 0.028 0.000 0.895 172 Q HN 0.940 nan 8.270 nan 0.000 0.440 173 I N -2.058 118.538 120.570 0.043 0.000 2.546 173 I HA -0.056 4.117 4.170 0.006 0.000 0.255 173 I C 1.968 178.094 176.117 0.016 0.000 1.163 173 I CA 0.803 62.151 61.300 0.078 0.000 1.457 173 I CB -0.309 37.734 38.000 0.072 0.000 1.092 173 I HN -0.152 nan 8.210 nan 0.000 0.434 174 S N 1.937 117.619 115.700 -0.031 0.000 2.400 174 S HA -0.166 4.308 4.470 0.006 0.000 0.232 174 S C 2.063 176.615 174.600 -0.081 0.000 1.025 174 S CA 1.809 59.981 58.200 -0.045 0.000 0.993 174 S CB -0.460 62.708 63.200 -0.053 0.000 0.808 174 S HN 0.656 nan 8.310 nan 0.000 0.478 175 R N 0.207 120.600 120.500 -0.178 0.000 2.276 175 R HA 0.043 4.387 4.340 0.006 0.000 0.203 175 R C 1.118 177.208 176.300 -0.349 0.000 1.017 175 R CA 1.169 57.100 56.100 -0.283 0.000 1.010 175 R CB -0.373 29.697 30.300 -0.384 0.000 0.900 175 R HN 0.443 nan 8.270 nan 0.000 0.469 176 H N 0.168 119.234 119.070 -0.007 0.000 2.729 176 H HA 0.303 4.863 4.556 0.006 0.000 0.263 176 H C 0.480 175.798 175.328 -0.016 0.000 0.961 176 H CA -0.136 55.905 56.048 -0.012 0.000 1.217 176 H CB 0.529 30.276 29.762 -0.024 0.000 1.447 176 H HN 0.047 nan 8.280 nan 0.000 0.496 177 L N 1.338 122.603 121.223 0.069 0.000 2.375 177 L HA 0.092 4.436 4.340 0.006 0.000 0.271 177 L C 1.302 178.188 176.870 0.026 0.000 1.107 177 L CA -0.314 54.535 54.840 0.015 0.000 0.806 177 L CB 1.202 43.246 42.059 -0.024 0.000 1.146 177 L HN -0.018 nan 8.230 nan 0.000 0.447 178 D N 1.390 121.797 120.400 0.012 0.000 2.162 178 D HA 0.011 4.655 4.640 0.006 0.000 0.203 178 D C -0.176 176.266 176.300 0.236 0.000 0.967 178 D CA 1.452 55.525 54.000 0.121 0.000 0.840 178 D CB 0.352 41.260 40.800 0.179 0.000 0.972 178 D HN 0.340 nan 8.370 nan 0.000 0.482 179 F N -1.301 118.666 119.950 0.029 0.000 2.719 179 F HA 0.518 5.048 4.527 0.006 0.000 0.309 179 F C -1.724 174.093 175.800 0.027 0.000 1.138 179 F CA -1.349 56.658 58.000 0.012 0.000 0.943 179 F CB 0.952 39.939 39.000 -0.022 0.000 1.304 179 F HN -0.383 nan 8.300 nan 0.000 0.445 180 I N 2.039 122.757 120.570 0.247 0.000 2.466 180 I HA 0.395 4.568 4.170 0.006 0.000 0.289 180 I C -0.722 175.526 176.117 0.218 0.000 1.026 180 I CA -0.802 60.578 61.300 0.134 0.000 1.078 180 I CB 2.164 40.194 38.000 0.051 0.000 1.249 180 I HN 0.620 nan 8.210 nan 0.000 0.429 181 S N 6.816 122.650 115.700 0.223 0.000 2.438 181 S HA 0.495 4.969 4.470 0.006 0.000 0.293 181 S C -0.164 174.509 174.600 0.122 0.000 1.141 181 S CA -0.559 57.787 58.200 0.244 0.000 1.080 181 S CB 0.638 64.062 63.200 0.373 0.000 0.978 181 S HN 0.357 nan 8.310 nan 0.000 0.479 182 L N 4.376 125.651 121.223 0.087 0.000 2.281 182 L HA 0.307 4.651 4.340 0.006 0.000 0.285 182 L C 0.057 176.871 176.870 -0.092 0.000 1.074 182 L CA -0.392 54.447 54.840 -0.003 0.000 0.817 182 L CB 0.538 42.612 42.059 0.026 0.000 1.168 182 L HN 0.545 nan 8.230 nan 0.000 0.434 183 L N 4.069 125.159 121.223 -0.222 0.000 2.511 183 L HA 0.032 4.375 4.340 0.006 0.000 0.239 183 L C 1.121 177.536 176.870 -0.758 0.000 1.400 183 L CA -0.165 54.329 54.840 -0.576 0.000 1.226 183 L CB -0.823 41.002 42.059 -0.390 0.000 1.475 183 L HN 0.677 nan 8.230 nan 0.000 0.428 184 T N -2.745 111.496 114.554 -0.523 0.000 3.792 184 T HA 0.029 4.382 4.350 0.006 0.000 0.233 184 T C 0.346 174.919 174.700 -0.212 0.000 0.860 184 T CA -0.153 61.728 62.100 -0.366 0.000 0.915 184 T CB -0.816 68.097 68.868 0.075 0.000 1.216 184 T HN 0.543 nan 8.240 nan 0.000 0.664 185 Y N -2.230 117.975 120.300 -0.159 0.000 2.926 185 Y HA 0.494 5.047 4.550 0.006 0.000 0.258 185 Y C -0.163 175.866 175.900 0.216 0.000 1.110 185 Y CA -1.692 56.472 58.100 0.108 0.000 1.224 185 Y CB -0.275 38.305 38.460 0.201 0.000 1.276 185 Y HN 0.313 nan 8.280 nan 0.000 0.595 186 D N 0.264 120.665 120.400 0.001 0.000 2.895 186 D HA 0.196 4.840 4.640 0.006 0.000 0.350 186 D C -0.039 176.306 176.300 0.075 0.000 1.389 186 D CA -0.039 54.047 54.000 0.142 0.000 0.812 186 D CB -0.124 40.733 40.800 0.094 0.000 1.164 186 D HN 0.202 nan 8.370 nan 0.000 0.455 187 F N 0.223 120.341 119.950 0.279 0.000 2.219 187 F HA 0.097 4.627 4.527 0.006 0.000 0.294 187 F C 1.598 177.540 175.800 0.237 0.000 1.086 187 F CA 0.380 58.508 58.000 0.214 0.000 1.330 187 F CB -0.583 38.518 39.000 0.168 0.000 1.047 187 F HN 0.225 nan 8.300 nan 0.000 0.495 188 H N -0.285 119.027 119.070 0.405 0.000 2.757 188 H HA 0.300 4.859 4.556 0.006 0.000 0.370 188 H C 0.047 175.501 175.328 0.210 0.000 1.172 188 H CA 0.471 56.671 56.048 0.254 0.000 1.426 188 H CB 0.943 30.878 29.762 0.289 0.000 1.438 188 H HN 0.193 nan 8.280 nan 0.000 0.612 189 G N 1.140 109.693 108.800 -0.411 0.000 2.468 189 G HA2 0.376 4.340 3.960 0.006 0.000 0.320 189 G HA3 0.376 4.340 3.960 0.006 0.000 0.320 189 G C 0.821 175.559 174.900 -0.269 0.000 1.137 189 G CA 0.104 45.082 45.100 -0.203 0.000 0.984 189 G HN 0.813 nan 8.290 nan 0.000 0.462 190 A N 3.205 126.090 122.820 0.108 0.000 2.266 190 A HA -0.139 4.185 4.320 0.006 0.000 0.219 190 A C 1.878 179.541 177.584 0.132 0.000 1.178 190 A CA 1.692 53.816 52.037 0.146 0.000 0.678 190 A CB -0.628 18.477 19.000 0.174 0.000 0.789 190 A HN 0.959 nan 8.150 nan 0.000 0.486 191 W N -1.266 120.040 121.300 0.011 0.000 2.453 191 W HA 0.214 4.878 4.660 0.007 0.000 0.289 191 W C 0.595 177.101 176.519 -0.022 0.000 1.215 191 W CA 0.122 57.465 57.345 -0.005 0.000 1.297 191 W CB -0.387 29.062 29.460 -0.018 0.000 1.113 191 W HN 0.055 nan 8.180 nan 0.000 0.551 192 R N 1.498 121.706 120.500 -0.487 0.000 2.892 192 R HA 0.129 4.473 4.340 0.006 0.000 0.265 192 R C 0.651 176.747 176.300 -0.341 0.000 1.025 192 R CA -0.700 55.167 56.100 -0.387 0.000 0.982 192 R CB 1.290 31.249 30.300 -0.569 0.000 1.185 192 R HN 0.120 nan 8.270 nan 0.000 0.484 193 Q N -0.077 119.589 119.800 -0.224 0.000 2.383 193 Q HA 0.065 4.408 4.340 0.006 0.000 0.210 193 Q C -0.748 175.087 176.000 -0.275 0.000 0.891 193 Q CA 0.237 55.918 55.803 -0.203 0.000 0.985 193 Q CB -0.465 28.200 28.738 -0.122 0.000 1.409 193 Q HN 0.498 nan 8.270 nan 0.000 0.391 194 T N -3.279 111.053 114.554 -0.370 0.000 2.916 194 T HA 0.426 4.779 4.350 0.006 0.000 0.305 194 T C -0.305 174.041 174.700 -0.591 0.000 1.119 194 T CA -0.900 60.961 62.100 -0.398 0.000 1.008 194 T CB 1.572 70.258 68.868 -0.303 0.000 1.129 194 T HN 0.078 nan 8.240 nan 0.000 0.480 195 V N 1.830 121.294 119.914 -0.750 0.000 2.655 195 V HA 0.618 4.742 4.120 0.006 0.000 0.300 195 V C 0.882 176.403 176.094 -0.956 0.000 1.044 195 V CA 1.333 62.917 62.300 -1.194 0.000 1.095 195 V CB 0.761 31.692 31.823 -1.486 0.000 0.952 195 V HN 1.375 nan 8.190 nan 0.000 0.485 196 G N 3.646 111.800 108.800 -1.077 0.000 2.556 196 G HA2 0.293 4.257 3.960 0.006 0.000 0.294 196 G HA3 0.293 4.257 3.960 0.006 0.000 0.294 196 G C -1.605 173.128 174.900 -0.279 0.000 1.516 196 G CA -0.725 43.950 45.100 -0.709 0.000 0.824 196 G HN 0.655 nan 8.290 nan 0.000 0.535 197 H N 0.436 119.545 119.070 0.064 0.000 2.580 197 H HA 0.221 4.781 4.556 0.007 0.000 0.322 197 H C 1.508 176.967 175.328 0.217 0.000 1.082 197 H CA 0.357 56.548 56.048 0.238 0.000 1.383 197 H CB 1.266 31.172 29.762 0.241 0.000 1.450 197 H HN 0.818 nan 8.280 nan 0.000 0.505 198 H N 0.797 120.156 119.070 0.481 0.000 2.529 198 H HA 0.058 4.617 4.556 0.006 0.000 0.277 198 H C 0.452 176.102 175.328 0.536 0.000 0.999 198 H CA 0.623 56.969 56.048 0.496 0.000 1.256 198 H CB 0.436 30.433 29.762 0.393 0.000 1.402 198 H HN 0.280 nan 8.280 nan 0.000 0.566 199 S N -0.671 115.082 115.700 0.089 0.000 2.474 199 S HA 0.365 4.839 4.470 0.006 0.000 0.224 199 S C -3.018 171.567 174.600 -0.024 0.000 1.209 199 S CA -1.448 56.831 58.200 0.132 0.000 1.212 199 S CB 0.424 63.609 63.200 -0.026 0.000 1.137 199 S HN 0.068 nan 8.310 nan 0.000 0.446 200 P HA 0.127 nan 4.420 nan 0.000 0.268 200 P C 0.818 177.985 177.300 -0.223 0.000 1.204 200 P CA -0.529 62.453 63.100 -0.196 0.000 0.768 200 P CB 0.729 32.322 31.700 -0.178 0.000 0.842 201 L N 4.193 125.235 121.223 -0.302 0.000 2.049 201 L HA 0.222 4.566 4.340 0.006 0.000 0.203 201 L C 0.317 176.773 176.870 -0.689 0.000 1.074 201 L CA 1.751 56.267 54.840 -0.539 0.000 0.749 201 L CB -0.687 40.986 42.059 -0.645 0.000 0.907 201 L HN 0.140 nan 8.230 nan 0.000 0.439 202 F N -0.213 119.616 119.950 -0.203 0.000 2.497 202 F HA 0.383 4.913 4.527 0.006 0.000 0.331 202 F C 1.793 177.493 175.800 -0.166 0.000 1.060 202 F CA -0.552 57.347 58.000 -0.168 0.000 0.989 202 F CB 0.716 39.647 39.000 -0.115 0.000 1.245 202 F HN -0.035 nan 8.300 nan 0.000 0.486 203 R N 1.301 121.866 120.500 0.108 0.000 2.096 203 R HA 0.144 4.488 4.340 0.006 0.000 0.240 203 R C 0.291 176.548 176.300 -0.072 0.000 1.139 203 R CA 0.989 57.071 56.100 -0.029 0.000 0.952 203 R CB -0.896 29.398 30.300 -0.011 0.000 0.854 203 R HN 0.937 nan 8.270 nan 0.000 0.436 204 G N 1.344 110.123 108.800 -0.035 0.000 3.035 204 G HA2 -0.164 3.800 3.960 0.006 0.000 0.674 204 G HA3 -0.164 3.800 3.960 0.006 0.000 0.674 204 G C -0.669 174.191 174.900 -0.067 0.000 1.159 204 G CA -0.177 44.882 45.100 -0.068 0.000 1.098 204 G HN 0.259 nan 8.290 nan 0.000 0.473 205 N N 0.085 118.755 118.700 -0.049 0.000 2.651 205 N HA -0.005 4.739 4.740 0.006 0.000 0.193 205 N C 1.764 177.246 175.510 -0.048 0.000 1.149 205 N CA 1.516 54.538 53.050 -0.048 0.000 0.933 205 N CB 0.156 38.619 38.487 -0.040 0.000 0.974 205 N HN 0.410 nan 8.380 nan 0.000 0.448 206 S N -1.018 114.649 115.700 -0.055 0.000 2.741 206 S HA 0.174 4.648 4.470 0.006 0.000 0.247 206 S C -1.022 173.534 174.600 -0.073 0.000 1.050 206 S CA -0.458 57.710 58.200 -0.054 0.000 1.025 206 S CB 0.258 63.439 63.200 -0.032 0.000 0.897 206 S HN 0.201 nan 8.310 nan 0.000 0.508 207 D N 0.826 121.170 120.400 -0.093 0.000 2.362 207 D HA 0.269 4.913 4.640 0.006 0.000 0.232 207 D C 0.888 177.113 176.300 -0.125 0.000 1.329 207 D CA 0.141 54.078 54.000 -0.105 0.000 0.944 207 D CB 1.095 41.824 40.800 -0.117 0.000 1.471 207 D HN 0.197 nan 8.370 nan 0.000 0.533 208 A N 2.344 125.096 122.820 -0.114 0.000 1.883 208 A HA -0.220 4.104 4.320 0.006 0.000 0.226 208 A C 1.395 178.870 177.584 -0.183 0.000 1.512 208 A CA 1.870 53.828 52.037 -0.132 0.000 0.738 208 A CB -0.591 18.348 19.000 -0.103 0.000 0.848 208 A HN 0.475 nan 8.150 nan 0.000 0.477 209 S N -0.792 114.810 115.700 -0.164 0.000 2.572 209 S HA 0.426 4.900 4.470 0.006 0.000 0.279 209 S C 0.515 174.967 174.600 -0.245 0.000 1.341 209 S CA 0.810 58.891 58.200 -0.198 0.000 1.043 209 S CB -0.555 62.572 63.200 -0.122 0.000 0.887 209 S HN 2.414 nan 8.310 nan 0.000 0.516 213 F N 0.678 120.303 119.950 -0.542 0.000 2.710 213 F HA 0.452 4.983 4.527 0.006 0.000 0.298 213 F C 0.715 176.301 175.800 -0.355 0.000 1.137 213 F CA 0.200 57.790 58.000 -0.683 0.000 1.444 213 F CB 0.231 38.870 39.000 -0.601 0.000 1.111 213 F HN -0.087 nan 8.300 nan 0.000 0.580 214 S N 1.482 117.036 115.700 -0.243 0.000 3.513 214 S HA 0.231 4.704 4.470 0.006 0.000 0.209 214 S C -0.252 173.682 174.600 -1.110 0.000 1.446 214 S CA -0.444 57.485 58.200 -0.451 0.000 1.150 214 S CB -1.334 61.819 63.200 -0.079 0.000 1.266 214 S HN 0.570 nan 8.310 nan 0.000 0.502 215 N N -1.573 116.243 118.700 -1.474 0.000 2.598 215 N HA 0.552 5.296 4.740 0.006 0.000 0.263 215 N C 0.426 175.521 175.510 -0.692 0.000 1.254 215 N CA -0.662 51.717 53.050 -1.117 0.000 0.863 215 N CB 0.519 38.735 38.487 -0.452 0.000 1.586 215 N HN -0.087 nan 8.380 nan 0.000 0.491 216 A N 0.672 123.364 122.820 -0.214 0.000 1.917 216 A HA -0.270 4.054 4.320 0.006 0.000 0.219 216 A C 1.675 179.236 177.584 -0.040 0.000 1.182 216 A CA 2.386 54.464 52.037 0.068 0.000 0.633 216 A CB -1.293 17.686 19.000 -0.036 0.000 0.819 216 A HN 0.948 nan 8.150 nan 0.000 0.448 217 D N -2.183 118.068 120.400 -0.249 0.000 2.116 217 D HA -0.251 4.393 4.640 0.006 0.000 0.193 217 D C 1.765 178.140 176.300 0.124 0.000 0.998 217 D CA 1.806 55.749 54.000 -0.096 0.000 0.836 217 D CB -0.274 40.458 40.800 -0.113 0.000 0.951 217 D HN 0.546 nan 8.370 nan 0.000 0.449 218 Y N 0.424 120.737 120.300 0.022 0.000 2.242 218 Y HA -0.046 4.508 4.550 0.006 0.000 0.291 218 Y C 2.161 178.143 175.900 0.137 0.000 1.137 218 Y CA 1.583 59.735 58.100 0.087 0.000 1.181 218 Y CB -0.531 37.970 38.460 0.068 0.000 0.989 218 Y HN 0.076 nan 8.280 nan 0.000 0.527 219 A N -0.592 122.379 122.820 0.250 0.000 1.883 219 A HA -0.188 4.136 4.320 0.006 0.000 0.217 219 A C 2.317 179.991 177.584 0.150 0.000 1.186 219 A CA 2.208 54.404 52.037 0.265 0.000 0.624 219 A CB -1.347 17.897 19.000 0.406 0.000 0.822 219 A HN 0.322 nan 8.150 nan 0.000 0.444 220 V N -0.200 119.800 119.914 0.143 0.000 2.295 220 V HA -0.217 3.907 4.120 0.006 0.000 0.246 220 V C 2.797 178.922 176.094 0.051 0.000 1.049 220 V CA 2.335 64.707 62.300 0.120 0.000 1.024 220 V CB -0.877 31.075 31.823 0.214 0.000 0.648 220 V HN 0.563 nan 8.190 nan 0.000 0.447 221 S N -1.210 114.506 115.700 0.027 0.000 2.383 221 S HA -0.239 4.234 4.470 0.006 0.000 0.229 221 S C 1.889 176.438 174.600 -0.085 0.000 1.030 221 S CA 1.873 60.051 58.200 -0.037 0.000 1.002 221 S CB -0.455 62.706 63.200 -0.064 0.000 0.829 221 S HN 0.658 nan 8.310 nan 0.000 0.467 222 Y N 1.692 121.797 120.300 -0.326 0.000 2.242 222 Y HA -0.005 4.549 4.550 0.006 0.000 0.291 222 Y C 2.215 178.023 175.900 -0.152 0.000 1.137 222 Y CA 1.101 59.018 58.100 -0.306 0.000 1.181 222 Y CB -0.301 37.937 38.460 -0.370 0.000 0.989 222 Y HN 0.135 nan 8.280 nan 0.000 0.527 223 M N -0.648 118.891 119.600 -0.102 0.000 2.175 223 M HA -0.167 4.317 4.480 0.006 0.000 0.264 223 M C 2.162 178.372 176.300 -0.151 0.000 1.063 223 M CA 1.369 56.579 55.300 -0.151 0.000 1.119 223 M CB -1.106 31.459 32.600 -0.057 0.000 1.377 223 M HN 0.333 nan 8.290 nan 0.000 0.415 224 L N -1.124 120.037 121.223 -0.103 0.000 2.093 224 L HA -0.159 4.185 4.340 0.006 0.000 0.208 224 L C 2.768 179.570 176.870 -0.114 0.000 1.085 224 L CA 0.779 55.568 54.840 -0.084 0.000 0.755 224 L CB -0.629 41.400 42.059 -0.050 0.000 0.904 224 L HN 0.240 nan 8.230 nan 0.000 0.435 225 R N 0.721 121.130 120.500 -0.153 0.000 2.092 225 R HA -0.055 4.288 4.340 0.006 0.000 0.231 225 R C 2.012 178.184 176.300 -0.213 0.000 1.119 225 R CA 1.175 57.178 56.100 -0.161 0.000 0.970 225 R CB -0.330 29.877 30.300 -0.156 0.000 0.864 225 R HN 0.377 nan 8.270 nan 0.000 0.440 226 L N -0.730 120.299 121.223 -0.323 0.000 2.610 226 L HA 0.068 4.411 4.340 0.006 0.000 0.232 226 L C 1.265 178.026 176.870 -0.181 0.000 1.149 226 L CA 0.818 55.476 54.840 -0.304 0.000 0.872 226 L CB 0.014 41.815 42.059 -0.429 0.000 0.992 226 L HN 0.470 nan 8.230 nan 0.000 0.447 227 G N -0.518 108.195 108.800 -0.144 0.000 2.184 227 G HA2 -0.204 3.759 3.960 0.006 0.000 0.206 227 G HA3 -0.204 3.759 3.960 0.006 0.000 0.206 227 G C 0.372 175.222 174.900 -0.084 0.000 0.995 227 G CA -0.182 44.858 45.100 -0.100 0.000 0.651 227 G HN 0.412 nan 8.290 nan 0.000 0.511 228 A N 1.394 124.160 122.820 -0.090 0.000 2.451 228 A HA 0.640 4.964 4.320 0.006 0.000 0.266 228 A C -1.672 175.886 177.584 -0.044 0.000 1.119 228 A CA -0.634 51.365 52.037 -0.063 0.000 0.786 228 A CB 0.052 19.014 19.000 -0.063 0.000 1.061 228 A HN 0.166 nan 8.150 nan 0.000 0.503 229 P HA 0.211 nan 4.420 nan 0.000 0.271 229 P C 0.882 178.180 177.300 -0.005 0.000 1.216 229 P CA 0.386 63.474 63.100 -0.020 0.000 0.771 229 P CB 1.077 32.768 31.700 -0.015 0.000 0.864 230 A N 4.164 126.981 122.820 -0.005 0.000 1.940 230 A HA -0.241 4.083 4.320 0.006 0.000 0.219 230 A C 1.593 179.191 177.584 0.023 0.000 1.176 230 A CA 2.103 54.145 52.037 0.007 0.000 0.631 230 A CB -1.491 17.509 19.000 0.000 0.000 0.814 230 A HN 0.719 nan 8.150 nan 0.000 0.446 231 N N -0.901 117.808 118.700 0.016 0.000 2.626 231 N HA -0.056 4.687 4.740 0.006 0.000 0.193 231 N C 0.768 176.302 175.510 0.040 0.000 1.213 231 N CA 1.245 54.307 53.050 0.021 0.000 0.914 231 N CB -0.167 38.323 38.487 0.005 0.000 0.994 231 N HN 0.573 nan 8.380 nan 0.000 0.447 232 K N -0.763 119.668 120.400 0.052 0.000 2.491 232 K HA 0.283 4.606 4.320 0.006 0.000 0.211 232 K C -0.246 176.423 176.600 0.114 0.000 1.210 232 K CA -0.240 56.101 56.287 0.090 0.000 1.003 232 K CB 0.843 33.385 32.500 0.070 0.000 1.009 232 K HN 0.119 nan 8.250 nan 0.000 0.577 233 L N 2.315 123.585 121.223 0.079 0.000 2.305 233 L HA 0.277 4.621 4.340 0.006 0.000 0.281 233 L C -0.558 176.371 176.870 0.098 0.000 1.085 233 L CA -0.609 54.282 54.840 0.085 0.000 0.813 233 L CB 1.424 43.516 42.059 0.055 0.000 1.157 233 L HN -0.213 nan 8.230 nan 0.000 0.436 234 V N 4.890 124.879 119.914 0.125 0.000 2.487 234 V HA 0.330 4.454 4.120 0.006 0.000 0.298 234 V C 0.000 176.176 176.094 0.136 0.000 1.028 234 V CA -0.480 61.891 62.300 0.119 0.000 0.860 234 V CB 1.883 33.784 31.823 0.129 0.000 0.991 234 V HN 0.742 nan 8.190 nan 0.000 0.427 235 M N 3.725 123.402 119.600 0.129 0.000 2.120 235 M HA 0.545 5.029 4.480 0.006 0.000 0.354 235 M C 0.667 177.080 176.300 0.189 0.000 1.287 235 M CA -0.136 55.253 55.300 0.148 0.000 1.103 235 M CB 0.720 33.411 32.600 0.151 0.000 1.623 235 M HN 0.847 nan 8.290 nan 0.000 0.471 236 G N 6.119 115.052 108.800 0.221 0.000 2.380 236 G HA2 0.505 4.468 3.960 0.006 0.000 0.262 236 G HA3 0.505 4.468 3.960 0.006 0.000 0.262 236 G C -0.747 174.416 174.900 0.438 0.000 1.243 236 G CA -0.533 44.797 45.100 0.384 0.000 0.865 236 G HN 0.788 nan 8.290 nan 0.000 0.513 237 I N 4.619 125.422 120.570 0.389 0.000 2.418 237 I HA 0.286 4.460 4.170 0.006 0.000 0.287 237 I C -2.025 174.160 176.117 0.113 0.000 1.008 237 I CA -2.352 59.088 61.300 0.233 0.000 1.104 237 I CB 3.070 41.147 38.000 0.128 0.000 1.264 237 I HN 0.338 nan 8.210 nan 0.000 0.438 238 P HA 0.093 nan 4.420 nan 0.000 0.275 238 P C -0.018 177.157 177.300 -0.208 0.000 1.228 238 P CA -0.099 62.765 63.100 -0.393 0.000 0.786 238 P CB 1.787 33.039 31.700 -0.746 0.000 0.927 239 T N 1.455 115.962 114.554 -0.079 0.000 3.044 239 T HA 0.278 4.631 4.350 0.006 0.000 0.260 239 T C 0.260 175.025 174.700 0.109 0.000 1.019 239 T CA -0.183 61.930 62.100 0.022 0.000 0.921 239 T CB -0.451 68.477 68.868 0.101 0.000 1.053 239 T HN 0.406 nan 8.240 nan 0.000 0.533 240 F N -0.427 119.567 119.950 0.072 0.000 2.585 240 F HA 0.904 5.434 4.527 0.006 0.000 0.350 240 F C 0.293 176.150 175.800 0.095 0.000 1.074 240 F CA -1.545 56.480 58.000 0.042 0.000 1.032 240 F CB 0.494 39.491 39.000 -0.006 0.000 1.330 240 F HN -0.107 nan 8.300 nan 0.000 0.495 241 G N -0.052 108.859 108.800 0.185 0.000 2.605 241 G HA2 0.659 4.623 3.960 0.006 0.000 0.296 241 G HA3 0.659 4.623 3.960 0.006 0.000 0.296 241 G C -1.880 173.030 174.900 0.017 0.000 1.304 241 G CA -1.376 43.780 45.100 0.095 0.000 0.941 241 G HN 0.707 nan 8.290 nan 0.000 0.475 242 R N -0.077 120.347 120.500 -0.127 0.000 2.494 242 R HA 0.595 4.939 4.340 0.006 0.000 0.305 242 R C -0.054 176.024 176.300 -0.369 0.000 0.959 242 R CA -0.477 55.455 56.100 -0.280 0.000 0.864 242 R CB 1.929 32.007 30.300 -0.369 0.000 1.159 242 R HN 0.696 nan 8.270 nan 0.000 0.446 243 S N 1.892 117.298 115.700 -0.491 0.000 2.621 243 S HA 0.735 5.208 4.470 0.006 0.000 0.302 243 S C -0.721 173.485 174.600 -0.657 0.000 1.093 243 S CA -0.657 57.292 58.200 -0.418 0.000 1.017 243 S CB 1.202 64.249 63.200 -0.257 0.000 1.077 243 S HN 0.333 nan 8.310 nan 0.000 0.517 244 F N -0.563 119.481 119.950 0.156 0.000 2.619 244 F HA 0.460 4.990 4.527 0.005 0.000 0.308 244 F C 0.056 175.938 175.800 0.136 0.000 1.097 244 F CA -0.673 57.404 58.000 0.129 0.000 0.953 244 F CB 2.229 41.297 39.000 0.113 0.000 1.287 244 F HN 0.533 nan 8.300 nan 0.000 0.446 245 T N 3.939 118.664 114.554 0.285 0.000 2.744 245 T HA 0.498 4.852 4.350 0.006 0.000 0.291 245 T C -0.006 174.790 174.700 0.161 0.000 0.957 245 T CA -0.479 61.737 62.100 0.195 0.000 1.002 245 T CB 0.276 69.223 68.868 0.132 0.000 0.919 245 T HN 0.304 nan 8.240 nan 0.000 0.468 246 L N 2.619 123.936 121.223 0.157 0.000 2.410 246 L HA 0.286 4.630 4.340 0.006 0.000 0.273 246 L C 1.471 178.373 176.870 0.054 0.000 1.152 246 L CA -0.470 54.424 54.840 0.090 0.000 0.855 246 L CB 0.491 42.623 42.059 0.122 0.000 1.129 246 L HN 0.772 nan 8.230 nan 0.000 0.463 247 A N 2.264 125.092 122.820 0.013 0.000 2.251 247 A HA 0.170 4.494 4.320 0.006 0.000 0.209 247 A C 0.813 178.403 177.584 0.008 0.000 1.187 247 A CA 0.755 52.797 52.037 0.008 0.000 0.823 247 A CB -0.068 18.923 19.000 -0.015 0.000 0.846 247 A HN 0.743 nan 8.150 nan 0.000 0.486 248 S N -2.099 113.608 115.700 0.012 0.000 2.656 248 S HA 0.354 4.828 4.470 0.006 0.000 0.273 248 S C 0.584 175.206 174.600 0.037 0.000 1.168 248 S CA 0.405 58.615 58.200 0.017 0.000 0.817 248 S CB 0.638 63.837 63.200 -0.002 0.000 1.146 248 S HN 0.689 nan 8.310 nan 0.000 0.475 249 S N -0.319 115.404 115.700 0.038 0.000 2.603 249 S HA 0.136 4.610 4.470 0.006 0.000 0.229 249 S C 0.468 175.105 174.600 0.062 0.000 0.972 249 S CA 0.115 58.349 58.200 0.056 0.000 0.935 249 S CB -0.653 62.575 63.200 0.046 0.000 0.769 249 S HN 0.685 nan 8.310 nan 0.000 0.536 250 K N 1.319 121.743 120.400 0.039 0.000 2.312 250 K HA 0.214 4.537 4.320 0.006 0.000 0.287 250 K C 0.830 177.462 176.600 0.053 0.000 1.062 250 K CA 0.044 56.350 56.287 0.030 0.000 0.934 250 K CB 0.711 33.205 32.500 -0.011 0.000 1.027 250 K HN 0.134 nan 8.250 nan 0.000 0.478 251 T N 2.067 116.687 114.554 0.109 0.000 3.034 251 T HA -0.032 4.322 4.350 0.006 0.000 0.248 251 T C 0.208 175.037 174.700 0.216 0.000 1.040 251 T CA 0.135 62.376 62.100 0.235 0.000 1.107 251 T CB 0.028 69.095 68.868 0.331 0.000 0.932 251 T HN 0.811 nan 8.240 nan 0.000 0.474 252 D N 1.916 122.379 120.400 0.105 0.000 2.354 252 D HA 0.061 4.705 4.640 0.006 0.000 0.238 252 D C 0.300 176.596 176.300 -0.007 0.000 1.250 252 D CA -0.274 53.777 54.000 0.085 0.000 0.911 252 D CB 0.413 41.245 40.800 0.055 0.000 1.163 252 D HN 0.114 nan 8.370 nan 0.000 0.456 253 V N -0.231 119.712 119.914 0.049 0.000 2.843 253 V HA 0.274 4.398 4.120 0.006 0.000 0.305 253 V C 1.866 177.888 176.094 -0.119 0.000 1.120 253 V CA 1.017 63.303 62.300 -0.024 0.000 1.254 253 V CB -0.260 31.600 31.823 0.061 0.000 0.901 253 V HN 1.064 nan 8.190 nan 0.000 0.503 254 G N 2.436 111.110 108.800 -0.209 0.000 2.159 254 G HA2 -0.061 3.903 3.960 0.006 0.000 0.256 254 G HA3 -0.061 3.903 3.960 0.006 0.000 0.256 254 G C 0.351 175.123 174.900 -0.213 0.000 0.977 254 G CA 0.180 45.162 45.100 -0.196 0.000 0.652 254 G HN 1.783 nan 8.290 nan 0.000 0.531 255 A N 0.622 123.277 122.820 -0.274 0.000 2.440 255 A HA 0.643 4.967 4.320 0.006 0.000 0.251 255 A C -1.364 176.061 177.584 -0.265 0.000 1.089 255 A CA -0.684 51.208 52.037 -0.242 0.000 0.779 255 A CB 0.244 19.090 19.000 -0.257 0.000 1.022 255 A HN 0.188 nan 8.150 nan 0.000 0.492 256 P HA 0.137 nan 4.420 nan 0.000 0.266 256 P C -0.661 176.541 177.300 -0.163 0.000 1.195 256 P CA 0.302 63.310 63.100 -0.153 0.000 0.768 256 P CB 0.350 31.995 31.700 -0.092 0.000 0.838 257 I N 2.259 122.730 120.570 -0.166 0.000 2.436 257 I HA 0.096 4.270 4.170 0.006 0.000 0.289 257 I C 1.297 177.383 176.117 -0.052 0.000 1.010 257 I CA -0.220 61.001 61.300 -0.131 0.000 1.098 257 I CB 1.619 39.468 38.000 -0.253 0.000 1.266 257 I HN 0.352 nan 8.210 nan 0.000 0.434 258 S N 3.749 119.451 115.700 0.003 0.000 2.501 258 S HA 0.427 4.901 4.470 0.006 0.000 0.220 258 S C 0.733 175.362 174.600 0.048 0.000 0.997 258 S CA 0.424 58.637 58.200 0.022 0.000 0.919 258 S CB 0.579 63.798 63.200 0.032 0.000 0.778 258 S HN 0.958 nan 8.310 nan 0.000 0.523 259 G N 0.455 109.307 108.800 0.088 0.000 2.327 259 G HA2 0.421 4.385 3.960 0.006 0.000 0.291 259 G HA3 0.421 4.385 3.960 0.006 0.000 0.291 259 G C -3.615 171.406 174.900 0.203 0.000 1.290 259 G CA -0.939 44.235 45.100 0.122 0.000 0.857 259 G HN 0.091 nan 8.290 nan 0.000 0.520 260 P HA 0.406 nan 4.420 nan 0.000 0.272 260 P C 0.728 178.064 177.300 0.061 0.000 1.223 260 P CA 0.507 63.664 63.100 0.094 0.000 0.784 260 P CB 0.791 32.505 31.700 0.024 0.000 0.923 261 G N 1.715 110.510 108.800 -0.009 0.000 2.634 261 G HA2 0.363 4.327 3.960 0.006 0.000 0.255 261 G HA3 0.363 4.327 3.960 0.006 0.000 0.255 261 G C 0.131 175.032 174.900 0.001 0.000 1.205 261 G CA -0.700 44.408 45.100 0.013 0.000 0.884 261 G HN 0.633 nan 8.290 nan 0.000 0.549 262 I N -1.045 119.541 120.570 0.027 0.000 2.696 262 I HA 0.341 4.514 4.170 0.006 0.000 0.284 262 I C -2.228 173.890 176.117 0.002 0.000 1.129 262 I CA -1.709 59.605 61.300 0.024 0.000 1.410 262 I CB 0.593 38.621 38.000 0.047 0.000 1.399 262 I HN 0.144 nan 8.210 nan 0.000 0.579 263 P HA 0.147 nan 4.420 nan 0.000 0.269 263 P C -0.023 177.283 177.300 0.009 0.000 1.217 263 P CA -0.095 63.003 63.100 -0.003 0.000 0.783 263 P CB 0.441 32.144 31.700 0.005 0.000 0.898 264 G N 0.754 109.562 108.800 0.013 0.000 2.476 264 G HA2 0.125 4.088 3.960 0.006 0.000 0.286 264 G HA3 0.125 4.088 3.960 0.006 0.000 0.286 264 G C 0.833 175.762 174.900 0.047 0.000 1.177 264 G CA -0.500 44.627 45.100 0.044 0.000 0.870 264 G HN 0.432 nan 8.290 nan 0.000 0.528 265 R N 0.443 120.955 120.500 0.019 0.000 2.096 265 R HA -0.136 4.208 4.340 0.006 0.000 0.240 265 R C 1.724 177.878 176.300 -0.243 0.000 1.139 265 R CA 1.827 57.815 56.100 -0.187 0.000 0.952 265 R CB -0.244 29.800 30.300 -0.427 0.000 0.854 265 R HN 0.600 nan 8.270 nan 0.000 0.436 266 F N -1.531 118.499 119.950 0.133 0.000 2.505 266 F HA 0.133 4.664 4.527 0.007 0.000 0.289 266 F C 2.481 178.365 175.800 0.140 0.000 1.101 266 F CA 0.526 58.625 58.000 0.166 0.000 1.446 266 F CB -0.472 38.682 39.000 0.257 0.000 1.123 266 F HN -0.091 nan 8.300 nan 0.000 0.564 267 T N -0.526 114.195 114.554 0.278 0.000 2.896 267 T HA -0.075 4.278 4.350 0.006 0.000 0.263 267 T C 0.785 175.554 174.700 0.114 0.000 1.050 267 T CA 0.522 62.719 62.100 0.161 0.000 1.140 267 T CB -0.283 68.622 68.868 0.061 0.000 0.877 267 T HN 0.098 nan 8.240 nan 0.000 0.457 268 K N 1.638 122.087 120.400 0.082 0.000 3.278 268 K HA -0.189 4.135 4.320 0.006 0.000 0.270 268 K C -0.239 176.379 176.600 0.030 0.000 0.955 268 K CA 0.432 56.749 56.287 0.050 0.000 0.723 268 K CB -1.146 31.392 32.500 0.064 0.000 1.382 268 K HN 0.506 nan 8.250 nan 0.000 0.461 269 E N 1.182 121.386 120.200 0.007 0.000 2.317 269 E HA 0.134 4.487 4.350 0.006 0.000 0.270 269 E C -1.105 175.468 176.600 -0.045 0.000 0.899 269 E CA -0.709 55.678 56.400 -0.022 0.000 0.814 269 E CB 1.045 30.724 29.700 -0.035 0.000 1.296 269 E HN 0.088 nan 8.360 nan 0.000 0.404 270 K N 1.363 121.739 120.400 -0.039 0.000 2.511 270 K HA 0.165 4.488 4.320 0.006 0.000 0.280 270 K C 0.944 177.494 176.600 -0.082 0.000 1.008 270 K CA 1.343 57.602 56.287 -0.046 0.000 1.050 270 K CB 0.458 32.945 32.500 -0.022 0.000 0.889 270 K HN 0.840 nan 8.250 nan 0.000 0.484 271 G N 2.012 110.741 108.800 -0.119 0.000 2.234 271 G HA2 -0.261 3.703 3.960 0.006 0.000 0.235 271 G HA3 -0.261 3.703 3.960 0.006 0.000 0.235 271 G C -0.013 174.751 174.900 -0.225 0.000 0.997 271 G CA 0.250 45.231 45.100 -0.199 0.000 0.623 271 G HN 0.682 nan 8.290 nan 0.000 0.514 272 I N -1.541 118.931 120.570 -0.163 0.000 2.934 272 I HA 0.904 5.078 4.170 0.006 0.000 0.306 272 I C -0.710 175.343 176.117 -0.107 0.000 1.110 272 I CA -1.619 59.602 61.300 -0.131 0.000 1.019 272 I CB 2.074 39.976 38.000 -0.163 0.000 1.227 272 I HN 0.069 nan 8.210 nan 0.000 0.434 273 L N 3.808 124.985 121.223 -0.077 0.000 2.472 273 L HA 0.793 5.137 4.340 0.006 0.000 0.260 273 L C -0.081 176.725 176.870 -0.106 0.000 0.963 273 L CA -0.985 53.782 54.840 -0.122 0.000 0.829 273 L CB 1.996 43.935 42.059 -0.200 0.000 1.348 273 L HN 0.987 nan 8.230 nan 0.000 0.408 274 A N 0.788 123.452 122.820 -0.260 0.000 2.346 274 A HA 0.170 4.493 4.320 0.006 0.000 0.252 274 A C 0.307 177.681 177.584 -0.350 0.000 1.089 274 A CA 0.190 51.998 52.037 -0.381 0.000 0.797 274 A CB 0.098 18.504 19.000 -0.991 0.000 1.047 274 A HN 0.771 nan 8.150 nan 0.000 0.494 275 Y N 0.733 120.848 120.300 -0.309 0.000 2.293 275 Y HA -0.243 4.311 4.550 0.007 0.000 0.291 275 Y C 1.918 177.690 175.900 -0.213 0.000 1.137 275 Y CA 2.571 60.563 58.100 -0.181 0.000 1.202 275 Y CB -0.509 37.930 38.460 -0.036 0.000 0.990 275 Y HN 0.792 nan 8.280 nan 0.000 0.537 276 Y N -1.272 118.852 120.300 -0.294 0.000 2.439 276 Y HA 0.062 4.615 4.550 0.006 0.000 0.292 276 Y C 1.786 177.389 175.900 -0.496 0.000 1.130 276 Y CA 0.908 58.692 58.100 -0.526 0.000 1.254 276 Y CB -1.111 36.803 38.460 -0.910 0.000 1.000 276 Y HN 0.129 nan 8.280 nan 0.000 0.554 277 E N 0.803 120.690 120.200 -0.522 0.000 2.158 277 E HA -0.040 4.313 4.350 0.006 0.000 0.191 277 E C 2.050 178.563 176.600 -0.146 0.000 0.982 277 E CA 1.040 57.327 56.400 -0.189 0.000 0.823 277 E CB -0.117 29.466 29.700 -0.195 0.000 0.766 277 E HN 0.546 nan 8.360 nan 0.000 0.468 278 I N 0.737 121.121 120.570 -0.310 0.000 2.315 278 I HA -0.277 3.896 4.170 0.006 0.000 0.248 278 I C 2.274 178.195 176.117 -0.326 0.000 1.117 278 I CA 0.529 61.620 61.300 -0.348 0.000 1.404 278 I CB -0.208 37.492 38.000 -0.500 0.000 1.071 278 I HN 0.232 nan 8.210 nan 0.000 0.419 279 c N 0.541 118.881 118.600 -0.433 0.000 2.422 279 c HA -0.191 4.383 4.570 0.006 0.000 0.279 279 c C 2.525 176.498 174.090 -0.194 0.000 1.305 279 c CA 1.324 57.442 56.329 -0.351 0.000 1.757 279 c CB -1.008 41.318 42.510 -0.306 0.000 1.962 279 c HN 0.566 nan 8.230 nan 0.000 0.499 280 D N -0.324 120.073 120.400 -0.006 0.000 2.162 280 D HA -0.128 4.516 4.640 0.006 0.000 0.203 280 D C 1.827 178.183 176.300 0.093 0.000 0.967 280 D CA 0.759 54.847 54.000 0.147 0.000 0.840 280 D CB -0.366 40.594 40.800 0.268 0.000 0.972 280 D HN 0.475 nan 8.370 nan 0.000 0.482 281 F N 0.330 120.219 119.950 -0.102 0.000 2.171 281 F HA -0.093 4.437 4.527 0.005 0.000 0.300 281 F C 1.730 177.432 175.800 -0.163 0.000 1.090 281 F CA 0.762 58.694 58.000 -0.113 0.000 1.293 281 F CB -0.121 38.783 39.000 -0.159 0.000 1.013 281 F HN -0.034 nan 8.300 nan 0.000 0.486 282 L N 0.387 121.521 121.223 -0.149 0.000 2.187 282 L HA -0.223 4.121 4.340 0.006 0.000 0.213 282 L C 0.855 177.534 176.870 -0.319 0.000 1.100 282 L CA 1.158 55.839 54.840 -0.266 0.000 0.765 282 L CB -1.399 40.479 42.059 -0.301 0.000 0.904 282 L HN 0.089 nan 8.230 nan 0.000 0.437 283 H N 0.324 119.298 119.070 -0.160 0.000 3.138 283 H HA 0.267 4.826 4.556 0.006 0.000 0.275 283 H C 1.452 176.667 175.328 -0.187 0.000 0.997 283 H CA 0.748 56.712 56.048 -0.139 0.000 1.460 283 H CB -0.156 29.550 29.762 -0.094 0.000 1.524 283 H HN 0.313 nan 8.280 nan 0.000 0.532 284 G N 2.208 110.980 108.800 -0.046 0.000 2.141 284 G HA2 -0.192 3.772 3.960 0.006 0.000 0.242 284 G HA3 -0.192 3.772 3.960 0.006 0.000 0.242 284 G C 0.353 175.154 174.900 -0.166 0.000 0.982 284 G CA 0.089 45.133 45.100 -0.093 0.000 0.662 284 G HN 0.907 nan 8.290 nan 0.000 0.527 285 A N -0.489 122.199 122.820 -0.221 0.000 2.311 285 A HA 0.882 5.206 4.320 0.006 0.000 0.334 285 A C 0.321 177.801 177.584 -0.174 0.000 1.139 285 A CA 0.367 52.255 52.037 -0.248 0.000 0.830 285 A CB 1.116 19.878 19.000 -0.397 0.000 1.234 285 A HN 0.688 nan 8.150 nan 0.000 0.483 286 T N 2.024 116.482 114.554 -0.160 0.000 2.767 286 T HA 0.515 4.869 4.350 0.006 0.000 0.288 286 T C 0.302 174.730 174.700 -0.454 0.000 0.963 286 T CA 0.003 61.945 62.100 -0.263 0.000 1.019 286 T CB 0.624 69.377 68.868 -0.192 0.000 0.923 286 T HN 0.835 nan 8.240 nan 0.000 0.468 287 T N 1.709 115.960 114.554 -0.506 0.000 2.795 287 T HA 0.555 4.908 4.350 0.006 0.000 0.282 287 T C -0.607 173.626 174.700 -0.778 0.000 0.980 287 T CA -0.886 60.917 62.100 -0.495 0.000 1.012 287 T CB 0.812 69.548 68.868 -0.221 0.000 0.936 287 T HN 0.571 nan 8.240 nan 0.000 0.457 288 H N 1.517 120.253 119.070 -0.557 0.000 2.907 288 H HA 0.698 5.257 4.556 0.005 0.000 0.361 288 H C -0.544 174.444 175.328 -0.566 0.000 1.194 288 H CA -0.992 54.661 56.048 -0.658 0.000 1.152 288 H CB 2.300 31.352 29.762 -1.183 0.000 1.867 288 H HN 0.660 nan 8.280 nan 0.000 0.561 289 R N 1.310 121.688 120.500 -0.203 0.000 2.508 289 R HA 0.230 4.574 4.340 0.006 0.000 0.283 289 R C -1.474 174.826 176.300 0.001 0.000 1.120 289 R CA -0.621 55.408 56.100 -0.118 0.000 0.958 289 R CB 1.029 31.293 30.300 -0.060 0.000 1.215 289 R HN 0.230 nan 8.270 nan 0.000 0.427 290 F N 4.633 124.707 119.950 0.206 0.000 2.541 290 F HA 0.115 4.646 4.527 0.006 0.000 0.378 290 F C 1.932 177.782 175.800 0.082 0.000 1.068 290 F CA -0.113 57.982 58.000 0.158 0.000 1.199 290 F CB 0.858 39.940 39.000 0.135 0.000 1.091 290 F HN 0.581 nan 8.300 nan 0.000 0.555 291 R N 0.997 121.645 120.500 0.247 0.000 2.073 291 R HA -0.093 4.251 4.340 0.006 0.000 0.229 291 R C 0.956 177.331 176.300 0.125 0.000 1.120 291 R CA 1.732 57.918 56.100 0.143 0.000 0.967 291 R CB -0.282 30.077 30.300 0.098 0.000 0.862 291 R HN 0.453 nan 8.270 nan 0.000 0.436 292 D N 0.875 121.349 120.400 0.123 0.000 2.103 292 D HA -0.130 4.514 4.640 0.006 0.000 0.199 292 D C 1.940 178.318 176.300 0.129 0.000 0.978 292 D CA 1.332 55.376 54.000 0.073 0.000 0.829 292 D CB -0.166 40.650 40.800 0.026 0.000 0.981 292 D HN 0.385 nan 8.370 nan 0.000 0.464 293 Q N 0.073 119.940 119.800 0.111 0.000 2.311 293 Q HA 0.040 4.383 4.340 0.006 0.000 0.203 293 Q C 0.054 176.100 176.000 0.077 0.000 0.954 293 Q CA 0.218 56.058 55.803 0.061 0.000 0.885 293 Q CB 0.103 28.797 28.738 -0.074 0.000 0.963 293 Q HN 0.218 nan 8.270 nan 0.000 0.471 294 Q N -0.902 118.979 119.800 0.134 0.000 2.487 294 Q HA -0.142 4.201 4.340 0.006 0.000 0.279 294 Q C -1.219 174.774 176.000 -0.011 0.000 1.228 294 Q CA 0.456 56.312 55.803 0.087 0.000 0.873 294 Q CB -2.305 26.507 28.738 0.124 0.000 1.260 294 Q HN 0.278 nan 8.270 nan 0.000 0.471 295 V N -3.502 116.407 119.914 -0.008 0.000 2.876 295 V HA 0.864 4.987 4.120 0.006 0.000 0.312 295 V C -2.472 173.622 176.094 -0.001 0.000 1.085 295 V CA -2.166 60.041 62.300 -0.155 0.000 0.945 295 V CB 2.256 33.678 31.823 -0.669 0.000 1.017 295 V HN -0.047 nan 8.190 nan 0.000 0.428 296 P HA 0.629 nan 4.420 nan 0.000 0.284 296 P C -1.887 175.331 177.300 -0.136 0.000 1.287 296 P CA -0.399 62.570 63.100 -0.220 0.000 0.824 296 P CB 1.639 33.066 31.700 -0.455 0.000 1.180 297 Y N -2.865 117.268 120.300 -0.277 0.000 2.592 297 Y HA 0.776 5.329 4.550 0.005 0.000 0.334 297 Y C -2.022 173.801 175.900 -0.128 0.000 1.136 297 Y CA -1.411 56.515 58.100 -0.290 0.000 1.042 297 Y CB 0.522 38.558 38.460 -0.707 0.000 1.325 297 Y HN 0.644 nan 8.280 nan 0.000 0.457 298 A N 1.408 124.189 122.820 -0.065 0.000 2.469 298 A HA 0.962 5.286 4.320 0.006 0.000 0.299 298 A C -1.145 176.459 177.584 0.033 0.000 1.098 298 A CA -0.749 51.265 52.037 -0.040 0.000 0.737 298 A CB 1.727 20.809 19.000 0.138 0.000 1.312 298 A HN 0.896 nan 8.150 nan 0.000 0.414 299 T N 0.809 115.444 114.554 0.135 0.000 2.912 299 T HA 0.658 5.011 4.350 0.006 0.000 0.299 299 T C -0.892 173.912 174.700 0.172 0.000 1.052 299 T CA -0.697 61.558 62.100 0.259 0.000 0.996 299 T CB 1.656 70.735 68.868 0.351 0.000 1.070 299 T HN 0.689 nan 8.240 nan 0.000 0.465 300 K N 1.418 121.942 120.400 0.208 0.000 2.588 300 K HA 0.518 4.842 4.320 0.006 0.000 0.250 300 K C 0.759 177.423 176.600 0.106 0.000 0.972 300 K CA 0.084 56.381 56.287 0.017 0.000 0.821 300 K CB 1.105 33.412 32.500 -0.320 0.000 1.249 300 K HN 0.918 nan 8.250 nan 0.000 0.442 301 G N 3.999 112.845 108.800 0.077 0.000 2.629 301 G HA2 -0.421 3.542 3.960 0.006 0.000 0.313 301 G HA3 -0.421 3.542 3.960 0.006 0.000 0.313 301 G C 0.227 175.210 174.900 0.139 0.000 1.217 301 G CA 0.789 45.944 45.100 0.091 0.000 0.994 301 G HN 0.852 nan 8.290 nan 0.000 0.549 302 N N 1.026 119.814 118.700 0.146 0.000 2.235 302 N HA 0.181 4.924 4.740 0.006 0.000 0.209 302 N C 0.203 175.848 175.510 0.225 0.000 1.122 302 N CA 0.419 53.569 53.050 0.166 0.000 0.845 302 N CB 0.465 39.025 38.487 0.122 0.000 1.004 302 N HN 0.543 nan 8.380 nan 0.000 0.499 303 Q N 0.398 120.362 119.800 0.274 0.000 2.257 303 Q HA 0.244 4.588 4.340 0.006 0.000 0.255 303 Q C -1.441 174.820 176.000 0.434 0.000 0.920 303 Q CA -0.191 55.811 55.803 0.332 0.000 0.927 303 Q CB 1.541 30.510 28.738 0.384 0.000 1.229 303 Q HN 0.426 nan 8.270 nan 0.000 0.433 304 W N 3.429 124.856 121.300 0.211 0.000 2.538 304 W HA 0.535 5.198 4.660 0.004 0.000 0.322 304 W C -1.313 175.299 176.519 0.155 0.000 1.028 304 W CA -0.566 56.927 57.345 0.248 0.000 1.228 304 W CB 1.180 30.794 29.460 0.257 0.000 1.356 304 W HN 0.264 nan 8.180 nan 0.000 0.452 305 V N 5.873 125.656 119.914 -0.218 0.000 2.444 305 V HA 0.695 4.819 4.120 0.006 0.000 0.294 305 V C 0.053 175.963 176.094 -0.308 0.000 1.022 305 V CA -1.005 61.130 62.300 -0.274 0.000 0.850 305 V CB 1.058 32.566 31.823 -0.525 0.000 0.992 305 V HN 0.661 nan 8.190 nan 0.000 0.426 306 A N 5.681 128.409 122.820 -0.154 0.000 2.274 306 A HA 0.892 5.216 4.320 0.006 0.000 0.309 306 A C -0.771 176.828 177.584 0.024 0.000 1.226 306 A CA -0.260 51.627 52.037 -0.250 0.000 0.853 306 A CB 0.403 19.269 19.000 -0.224 0.000 1.146 306 A HN 1.173 nan 8.150 nan 0.000 0.518 307 Y N -0.381 119.865 120.300 -0.089 0.000 2.896 307 Y HA 0.789 5.343 4.550 0.006 0.000 0.317 307 Y C -1.421 174.602 175.900 0.205 0.000 1.444 307 Y CA -1.835 56.324 58.100 0.099 0.000 1.084 307 Y CB 0.501 38.994 38.460 0.056 0.000 1.382 307 Y HN 0.462 nan 8.280 nan 0.000 0.471 308 D N 0.636 121.115 120.400 0.132 0.000 2.646 308 D HA 0.410 5.054 4.640 0.006 0.000 0.245 308 D C -1.485 174.855 176.300 0.067 0.000 1.099 308 D CA -0.410 53.573 54.000 -0.029 0.000 0.849 308 D CB 1.727 42.504 40.800 -0.038 0.000 1.448 308 D HN 0.645 nan 8.370 nan 0.000 0.489 309 D N -0.010 120.379 120.400 -0.017 0.000 2.650 309 D HA 0.163 4.807 4.640 0.006 0.000 0.255 309 D C 0.860 177.135 176.300 -0.040 0.000 1.135 309 D CA -0.545 53.501 54.000 0.076 0.000 1.099 309 D CB 0.557 41.491 40.800 0.222 0.000 1.273 309 D HN 0.195 nan 8.370 nan 0.000 0.628 310 Q N -0.693 119.104 119.800 -0.005 0.000 2.135 310 Q HA -0.234 4.109 4.340 0.006 0.000 0.204 310 Q C 1.721 177.717 176.000 -0.006 0.000 0.981 310 Q CA 2.107 57.902 55.803 -0.014 0.000 0.856 310 Q CB -0.146 28.609 28.738 0.028 0.000 0.902 310 Q HN 0.751 nan 8.270 nan 0.000 0.425 311 E N 0.513 120.717 120.200 0.005 0.000 2.072 311 E HA -0.151 4.203 4.350 0.006 0.000 0.190 311 E C 2.001 178.593 176.600 -0.013 0.000 0.982 311 E CA 1.534 57.935 56.400 0.002 0.000 0.803 311 E CB -0.176 29.529 29.700 0.009 0.000 0.755 311 E HN 0.223 nan 8.360 nan 0.000 0.453 312 S N 0.045 115.723 115.700 -0.037 0.000 2.402 312 S HA -0.074 4.400 4.470 0.006 0.000 0.229 312 S C 2.096 176.665 174.600 -0.051 0.000 1.021 312 S CA 0.956 59.122 58.200 -0.057 0.000 0.974 312 S CB -0.335 62.802 63.200 -0.104 0.000 0.800 312 S HN 0.180 nan 8.310 nan 0.000 0.484 313 V N 1.932 121.817 119.914 -0.048 0.000 2.453 313 V HA -0.044 4.079 4.120 0.006 0.000 0.247 313 V C 2.648 178.732 176.094 -0.017 0.000 1.048 313 V CA 1.744 64.022 62.300 -0.037 0.000 1.049 313 V CB -0.552 31.238 31.823 -0.054 0.000 0.672 313 V HN 0.499 nan 8.190 nan 0.000 0.457 314 K N -0.060 120.333 120.400 -0.011 0.000 2.097 314 K HA -0.141 4.183 4.320 0.006 0.000 0.205 314 K C 2.082 178.689 176.600 0.011 0.000 1.050 314 K CA 1.297 57.584 56.287 -0.000 0.000 0.938 314 K CB -0.277 32.227 32.500 0.006 0.000 0.718 314 K HN 0.491 nan 8.250 nan 0.000 0.442 315 N N 1.203 119.911 118.700 0.013 0.000 2.084 315 N HA -0.179 4.565 4.740 0.006 0.000 0.190 315 N C 1.539 177.072 175.510 0.039 0.000 1.030 315 N CA 1.307 54.377 53.050 0.033 0.000 0.849 315 N CB 0.138 38.637 38.487 0.021 0.000 1.012 315 N HN 0.127 nan 8.380 nan 0.000 0.423 316 K N 0.509 120.909 120.400 0.000 0.000 2.097 316 K HA -0.062 4.262 4.320 0.006 0.000 0.206 316 K C 2.101 178.747 176.600 0.078 0.000 1.049 316 K CA 1.103 57.396 56.287 0.010 0.000 0.933 316 K CB -0.093 32.395 32.500 -0.019 0.000 0.717 316 K HN 0.184 nan 8.250 nan 0.000 0.442 317 A N 1.678 124.517 122.820 0.031 0.000 1.902 317 A HA -0.185 4.139 4.320 0.006 0.000 0.217 317 A C 2.050 179.620 177.584 -0.022 0.000 1.181 317 A CA 1.363 53.394 52.037 -0.009 0.000 0.623 317 A CB -0.382 18.596 19.000 -0.036 0.000 0.818 317 A HN 0.206 nan 8.150 nan 0.000 0.443 318 R N -2.168 118.342 120.500 0.016 0.000 2.081 318 R HA -0.146 4.197 4.340 0.006 0.000 0.235 318 R C 2.191 178.518 176.300 0.045 0.000 1.131 318 R CA 1.647 57.758 56.100 0.019 0.000 0.960 318 R CB -0.577 29.754 30.300 0.051 0.000 0.856 318 R HN 0.716 nan 8.270 nan 0.000 0.436 319 Y N 1.778 122.071 120.300 -0.011 0.000 2.145 319 Y HA -0.227 4.327 4.550 0.006 0.000 0.286 319 Y C 2.115 178.010 175.900 -0.009 0.000 1.145 319 Y CA 1.524 59.625 58.100 0.002 0.000 1.148 319 Y CB -0.326 38.103 38.460 -0.052 0.000 0.981 319 Y HN 0.027 nan 8.280 nan 0.000 0.507 320 L N 0.303 121.534 121.223 0.012 0.000 2.042 320 L HA -0.276 4.068 4.340 0.006 0.000 0.210 320 L C 2.335 179.128 176.870 -0.127 0.000 1.076 320 L CA 2.052 56.859 54.840 -0.054 0.000 0.749 320 L CB -0.428 41.639 42.059 0.013 0.000 0.893 320 L HN 0.226 nan 8.230 nan 0.000 0.432 321 K N -0.258 120.059 120.400 -0.138 0.000 2.057 321 K HA -0.125 4.199 4.320 0.006 0.000 0.206 321 K C 1.865 178.438 176.600 -0.044 0.000 1.050 321 K CA 1.525 57.747 56.287 -0.108 0.000 0.935 321 K CB -0.119 32.284 32.500 -0.163 0.000 0.715 321 K HN 0.387 nan 8.250 nan 0.000 0.439 322 N N 0.803 119.447 118.700 -0.093 0.000 2.289 322 N HA -0.141 4.602 4.740 0.006 0.000 0.184 322 N C 1.173 176.612 175.510 -0.119 0.000 1.016 322 N CA 1.071 54.071 53.050 -0.084 0.000 0.872 322 N CB -0.004 38.435 38.487 -0.080 0.000 0.973 322 N HN 0.155 nan 8.380 nan 0.000 0.433 323 R N 0.782 121.157 120.500 -0.208 0.000 2.334 323 R HA 0.155 4.499 4.340 0.006 0.000 0.220 323 R C -0.179 176.078 176.300 -0.073 0.000 0.917 323 R CA -0.036 55.956 56.100 -0.179 0.000 1.073 323 R CB 0.168 30.279 30.300 -0.314 0.000 1.056 323 R HN 0.240 nan 8.270 nan 0.000 0.506 324 Q N 0.772 120.562 119.800 -0.017 0.000 2.451 324 Q HA -0.196 4.147 4.340 0.006 0.000 0.305 324 Q C -0.678 175.364 176.000 0.071 0.000 1.345 324 Q CA 0.469 56.307 55.803 0.059 0.000 0.854 324 Q CB -1.649 27.107 28.738 0.030 0.000 1.162 324 Q HN 0.398 nan 8.270 nan 0.000 0.440 325 L N -1.216 120.054 121.223 0.078 0.000 2.468 325 L HA 0.361 4.704 4.340 0.006 0.000 0.254 325 L C 1.716 178.676 176.870 0.151 0.000 1.171 325 L CA 0.320 55.208 54.840 0.080 0.000 0.809 325 L CB 0.232 42.324 42.059 0.054 0.000 1.155 325 L HN 0.309 nan 8.230 nan 0.000 0.473 326 A N 0.763 123.647 122.820 0.106 0.000 1.972 326 A HA 0.246 4.570 4.320 0.006 0.000 0.219 326 A C 0.993 178.678 177.584 0.167 0.000 1.169 326 A CA 1.660 53.756 52.037 0.099 0.000 0.635 326 A CB -0.449 18.576 19.000 0.040 0.000 0.810 326 A HN 1.006 nan 8.150 nan 0.000 0.446 327 G N -3.129 105.747 108.800 0.127 0.000 2.398 327 G HA2 0.573 4.537 3.960 0.006 0.000 0.251 327 G HA3 0.573 4.537 3.960 0.006 0.000 0.251 327 G C -0.828 174.094 174.900 0.036 0.000 1.277 327 G CA -0.087 45.068 45.100 0.091 0.000 0.927 327 G HN 1.246 nan 8.290 nan 0.000 0.477 328 A N -0.467 122.366 122.820 0.022 0.000 2.354 328 A HA 0.886 5.209 4.320 0.006 0.000 0.321 328 A C -0.332 177.301 177.584 0.081 0.000 1.125 328 A CA -0.507 51.564 52.037 0.057 0.000 0.799 328 A CB 1.892 20.918 19.000 0.044 0.000 1.293 328 A HN 1.436 nan 8.150 nan 0.000 0.452 329 M N 2.128 121.827 119.600 0.165 0.000 2.395 329 M HA 0.590 5.074 4.480 0.006 0.000 0.307 329 M C -2.107 174.381 176.300 0.313 0.000 1.091 329 M CA -0.532 54.919 55.300 0.251 0.000 0.919 329 M CB 1.522 34.337 32.600 0.358 0.000 1.662 329 M HN 0.408 nan 8.290 nan 0.000 0.440 330 V N 5.290 125.396 119.914 0.319 0.000 2.495 330 V HA 0.528 4.652 4.120 0.006 0.000 0.298 330 V C -1.244 175.103 176.094 0.422 0.000 1.031 330 V CA -0.546 61.933 62.300 0.299 0.000 0.871 330 V CB 2.131 34.053 31.823 0.165 0.000 0.988 330 V HN 0.864 nan 8.190 nan 0.000 0.432 331 W N 5.996 127.413 121.300 0.195 0.000 2.543 331 W HA 0.791 5.454 4.660 0.005 0.000 0.318 331 W C -0.760 175.855 176.519 0.160 0.000 1.002 331 W CA -0.516 56.932 57.345 0.171 0.000 1.302 331 W CB 1.621 31.150 29.460 0.116 0.000 1.299 331 W HN 0.717 nan 8.180 nan 0.000 0.424 332 A N 4.865 127.598 122.820 -0.145 0.000 2.594 332 A HA 0.474 4.797 4.320 0.006 0.000 0.291 332 A C 0.284 177.795 177.584 -0.122 0.000 1.105 332 A CA -0.654 51.155 52.037 -0.380 0.000 0.694 332 A CB 1.357 19.688 19.000 -1.115 0.000 1.291 332 A HN 0.575 nan 8.150 nan 0.000 0.410 333 L N -0.053 121.137 121.223 -0.054 0.000 2.043 333 L HA -0.227 4.117 4.340 0.006 0.000 0.212 333 L C 2.040 179.013 176.870 0.172 0.000 1.075 333 L CA 2.508 57.444 54.840 0.160 0.000 0.752 333 L CB -0.554 41.598 42.059 0.156 0.000 0.891 333 L HN 1.029 nan 8.230 nan 0.000 0.432 334 D N -0.575 119.766 120.400 -0.099 0.000 2.348 334 D HA -0.146 4.497 4.640 0.006 0.000 0.216 334 D C 1.866 178.211 176.300 0.075 0.000 0.970 334 D CA 0.738 54.606 54.000 -0.219 0.000 0.889 334 D CB -0.150 40.367 40.800 -0.473 0.000 0.912 334 D HN 0.332 nan 8.370 nan 0.000 0.524 335 L N -0.611 120.649 121.223 0.061 0.000 2.554 335 L HA 0.193 4.537 4.340 0.006 0.000 0.225 335 L C 0.941 177.916 176.870 0.174 0.000 1.104 335 L CA -0.225 54.662 54.840 0.078 0.000 0.866 335 L CB -0.068 42.009 42.059 0.029 0.000 1.047 335 L HN 0.059 nan 8.230 nan 0.000 0.468 336 D N 0.226 120.800 120.400 0.291 0.000 2.411 336 D HA -0.024 4.619 4.640 0.006 0.000 0.251 336 D C -0.267 176.266 176.300 0.389 0.000 1.201 336 D CA -0.274 53.921 54.000 0.325 0.000 0.996 336 D CB 1.056 42.060 40.800 0.340 0.000 1.101 336 D HN -0.168 nan 8.370 nan 0.000 0.504 337 D N 0.939 121.511 120.400 0.287 0.000 2.545 337 D HA -0.005 4.639 4.640 0.006 0.000 0.227 337 D C 1.078 177.220 176.300 -0.263 0.000 1.150 337 D CA -0.303 53.737 54.000 0.067 0.000 1.046 337 D CB -0.946 39.940 40.800 0.143 0.000 1.098 337 D HN 0.331 nan 8.370 nan 0.000 0.502 338 F N 1.063 120.751 119.950 -0.436 0.000 2.216 338 F HA -0.025 4.506 4.527 0.006 0.000 0.300 338 F C 1.825 177.267 175.800 -0.596 0.000 1.085 338 F CA 0.662 58.065 58.000 -0.995 0.000 1.326 338 F CB -0.456 38.132 39.000 -0.687 0.000 1.027 338 F HN 0.055 nan 8.300 nan 0.000 0.497 339 R N 0.593 120.578 120.500 -0.860 0.000 2.119 339 R HA 0.178 4.522 4.340 0.006 0.000 0.222 339 R C 1.701 177.840 176.300 -0.269 0.000 1.088 339 R CA 0.754 56.574 56.100 -0.467 0.000 0.984 339 R CB -0.692 29.295 30.300 -0.521 0.000 0.884 339 R HN 0.568 nan 8.270 nan 0.000 0.447 340 G N 0.969 109.625 108.800 -0.240 0.000 2.160 340 G HA2 -0.266 3.697 3.960 0.006 0.000 0.244 340 G HA3 -0.266 3.697 3.960 0.006 0.000 0.244 340 G C 0.612 175.464 174.900 -0.079 0.000 1.022 340 G CA 0.740 45.781 45.100 -0.099 0.000 0.741 340 G HN 0.476 nan 8.290 nan 0.000 0.508 341 T N -3.739 110.741 114.554 -0.123 0.000 3.040 341 T HA 0.516 4.870 4.350 0.006 0.000 0.266 341 T C 1.494 176.016 174.700 -0.296 0.000 1.005 341 T CA 0.649 62.612 62.100 -0.228 0.000 0.906 341 T CB -0.039 68.607 68.868 -0.369 0.000 1.082 341 T HN 0.160 nan 8.240 nan 0.000 0.531 342 F N 0.929 120.789 119.950 -0.150 0.000 2.559 342 F HA 0.370 4.900 4.527 0.005 0.000 0.286 342 F C 1.414 177.182 175.800 -0.054 0.000 1.108 342 F CA -0.826 57.117 58.000 -0.094 0.000 1.436 342 F CB 0.196 39.138 39.000 -0.096 0.000 1.130 342 F HN 0.174 nan 8.300 nan 0.000 0.584 343 c N 1.760 120.447 118.600 0.144 0.000 2.560 343 c HA 0.609 5.183 4.570 0.006 0.000 0.506 343 c C 1.616 175.748 174.090 0.070 0.000 1.116 343 c CA -0.435 55.938 56.329 0.073 0.000 1.425 343 c CB -1.618 40.951 42.510 0.098 0.000 1.543 343 c HN 0.847 nan 8.230 nan 0.000 0.586 344 G N 2.309 111.145 108.800 0.061 0.000 2.704 344 G HA2 -0.320 3.643 3.960 0.006 0.000 0.344 344 G HA3 -0.320 3.643 3.960 0.006 0.000 0.344 344 G C 0.343 175.267 174.900 0.040 0.000 1.200 344 G CA 0.620 45.751 45.100 0.052 0.000 0.962 344 G HN 0.889 nan 8.290 nan 0.000 0.552 345 Q N 1.705 121.534 119.800 0.049 0.000 2.955 345 Q HA -0.042 4.301 4.340 0.006 0.000 0.361 345 Q C 0.400 176.423 176.000 0.039 0.000 1.060 345 Q CA 1.042 56.872 55.803 0.045 0.000 1.177 345 Q CB -0.196 28.578 28.738 0.060 0.000 0.991 345 Q HN 0.608 nan 8.270 nan 0.000 0.414 346 N N 1.822 120.535 118.700 0.022 0.000 2.680 346 N HA 0.004 4.748 4.740 0.006 0.000 0.197 346 N C 0.032 175.555 175.510 0.021 0.000 1.288 346 N CA 0.332 53.386 53.050 0.008 0.000 0.924 346 N CB -0.029 38.458 38.487 -0.002 0.000 1.025 346 N HN 0.547 nan 8.380 nan 0.000 0.447 347 L N 0.179 121.428 121.223 0.044 0.000 2.416 347 L HA 0.084 4.428 4.340 0.006 0.000 0.272 347 L C 0.529 177.440 176.870 0.068 0.000 1.161 347 L CA 0.127 55.006 54.840 0.065 0.000 0.845 347 L CB 0.694 42.802 42.059 0.081 0.000 1.119 347 L HN 0.018 nan 8.230 nan 0.000 0.464 348 T N 4.041 118.649 114.554 0.090 0.000 2.889 348 T HA 0.280 4.633 4.350 0.006 0.000 0.291 348 T C -0.144 174.688 174.700 0.221 0.000 0.995 348 T CA -0.042 62.101 62.100 0.072 0.000 1.092 348 T CB 0.003 68.948 68.868 0.128 0.000 0.954 348 T HN 0.434 nan 8.240 nan 0.000 0.506 349 F N 3.530 123.554 119.950 0.125 0.000 2.866 349 F HA -0.144 4.386 4.527 0.006 0.000 0.254 349 F C -1.817 174.038 175.800 0.092 0.000 1.009 349 F CA -0.298 57.778 58.000 0.126 0.000 0.907 349 F CB -1.555 37.511 39.000 0.109 0.000 0.859 349 F HN 0.570 nan 8.300 nan 0.000 0.842 350 P HA -0.219 nan 4.420 nan 0.000 0.215 350 P C 1.902 179.245 177.300 0.072 0.000 1.157 350 P CA 1.288 64.477 63.100 0.149 0.000 0.874 350 P CB 0.217 32.036 31.700 0.199 0.000 0.790 351 L N -1.142 120.080 121.223 -0.003 0.000 2.027 351 L HA -0.103 4.241 4.340 0.006 0.000 0.206 351 L C 2.319 179.196 176.870 0.011 0.000 1.074 351 L CA 2.140 56.924 54.840 -0.093 0.000 0.745 351 L CB -1.936 39.978 42.059 -0.242 0.000 0.898 351 L HN -0.018 nan 8.230 nan 0.000 0.433 352 T N -1.559 113.050 114.554 0.092 0.000 2.821 352 T HA -0.128 4.225 4.350 0.006 0.000 0.267 352 T C 2.093 176.829 174.700 0.060 0.000 1.046 352 T CA 1.443 63.590 62.100 0.079 0.000 1.139 352 T CB -0.169 68.751 68.868 0.087 0.000 0.871 352 T HN 0.231 nan 8.240 nan 0.000 0.454 353 S N 1.312 117.069 115.700 0.096 0.000 2.368 353 S HA -0.003 4.470 4.470 0.006 0.000 0.225 353 S C 2.596 177.226 174.600 0.049 0.000 1.030 353 S CA 0.887 59.134 58.200 0.079 0.000 0.999 353 S CB -0.518 62.750 63.200 0.113 0.000 0.844 353 S HN 0.598 nan 8.310 nan 0.000 0.459 354 A N 1.226 124.071 122.820 0.041 0.000 1.883 354 A HA -0.076 4.247 4.320 0.006 0.000 0.217 354 A C 2.333 179.923 177.584 0.010 0.000 1.186 354 A CA 1.659 53.709 52.037 0.022 0.000 0.624 354 A CB -0.990 18.014 19.000 0.008 0.000 0.822 354 A HN 0.344 nan 8.150 nan 0.000 0.444 355 V N 0.317 120.236 119.914 0.008 0.000 2.332 355 V HA -0.290 3.834 4.120 0.006 0.000 0.248 355 V C 2.551 178.640 176.094 -0.008 0.000 1.055 355 V CA 2.428 64.726 62.300 -0.002 0.000 1.038 355 V CB -0.684 31.144 31.823 0.008 0.000 0.651 355 V HN 0.692 nan 8.190 nan 0.000 0.450 356 K N -0.214 120.190 120.400 0.007 0.000 2.097 356 K HA -0.233 4.091 4.320 0.006 0.000 0.206 356 K C 1.871 178.479 176.600 0.013 0.000 1.049 356 K CA 1.817 58.111 56.287 0.012 0.000 0.933 356 K CB -0.240 32.274 32.500 0.023 0.000 0.717 356 K HN 0.457 nan 8.250 nan 0.000 0.442 357 D N 0.365 120.774 120.400 0.016 0.000 2.104 357 D HA -0.160 4.484 4.640 0.006 0.000 0.194 357 D C 1.977 178.280 176.300 0.005 0.000 0.994 357 D CA 1.214 55.224 54.000 0.017 0.000 0.830 357 D CB -0.246 40.566 40.800 0.020 0.000 0.959 357 D HN 0.045 nan 8.370 nan 0.000 0.452 358 V N 1.003 120.910 119.914 -0.012 0.000 2.295 358 V HA -0.217 3.907 4.120 0.006 0.000 0.246 358 V C 2.405 178.458 176.094 -0.068 0.000 1.049 358 V CA 1.050 63.330 62.300 -0.034 0.000 1.024 358 V CB -0.343 31.452 31.823 -0.045 0.000 0.648 358 V HN 0.152 nan 8.190 nan 0.000 0.447 359 L N 0.243 121.407 121.223 -0.098 0.000 2.265 359 L HA -0.006 4.338 4.340 0.006 0.000 0.215 359 L C 2.239 179.132 176.870 0.038 0.000 1.117 359 L CA 1.915 56.661 54.840 -0.157 0.000 0.782 359 L CB -1.331 40.649 42.059 -0.131 0.000 0.914 359 L HN 0.348 nan 8.230 nan 0.000 0.441 360 A N -1.894 120.954 122.820 0.046 0.000 2.275 360 A HA 0.077 4.401 4.320 0.006 0.000 0.212 360 A C 2.049 179.674 177.584 0.068 0.000 1.201 360 A CA 0.170 52.253 52.037 0.076 0.000 0.843 360 A CB -0.184 18.848 19.000 0.053 0.000 0.873 360 A HN 0.191 nan 8.150 nan 0.000 0.492 361 R N -1.626 118.907 120.500 0.055 0.000 2.365 361 R HA 0.422 4.766 4.340 0.006 0.000 0.223 361 R C 0.205 176.542 176.300 0.060 0.000 0.899 361 R CA 0.359 56.488 56.100 0.048 0.000 1.059 361 R CB -0.155 30.163 30.300 0.030 0.000 1.086 361 R HN 0.192 nan 8.270 nan 0.000 0.522 362 V N 0.000 119.971 119.914 0.095 0.000 2.409 362 V HA 0.000 4.124 4.120 0.006 0.000 0.244 362 V CA 0.000 62.361 62.300 0.102 0.000 1.235 362 V CB 0.000 31.866 31.823 0.072 0.000 1.184 362 V HN 0.000 nan 8.190 nan 0.000 0.556