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 3i1r_1_E DATA FIRST_RESID 1 DATA SEQUENCE MELVLKDAQS ALTVSETTFG RDFNEALVHQ VVVAYAAGAR QGTRAQKTRA DATA SEQUENCE EVTGSGKKPW RQKGTGRARS GSIKSPIWRS GGVTFAARPQ DHSQKVNKKM DATA SEQUENCE YRGALKSILS ELVRQDRLIV VEKFSVEAPK TKLLAQKLKD MALEDVLIIT DATA SEQUENCE GELDENLFLA ARNLHKVDVR DATGIDPVSL IAFDKVVMTA DAVKQVEEML DATA SEQUENCE A 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.278 176.300 -0.036 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.613 32.600 0.021 0.000 1.302 2 E N 4.178 124.352 120.200 -0.045 0.000 2.317 2 E HA 0.636 4.986 4.350 0.000 0.000 0.270 2 E C -1.288 175.266 176.600 -0.077 0.000 0.885 2 E CA -0.639 55.724 56.400 -0.062 0.000 0.760 2 E CB 2.765 32.442 29.700 -0.039 0.000 1.227 2 E HN 0.728 nan 8.360 nan 0.000 0.434 3 L N 1.907 123.072 121.223 -0.098 0.000 2.366 3 L HA 0.272 4.612 4.340 0.000 0.000 0.266 3 L C -0.295 176.535 176.870 -0.067 0.000 1.010 3 L CA -0.937 53.842 54.840 -0.101 0.000 0.879 3 L CB 1.609 43.565 42.059 -0.172 0.000 1.228 3 L HN 0.205 nan 8.230 nan 0.000 0.439 4 V N 4.567 124.455 119.914 -0.044 0.000 2.536 4 V HA -0.168 3.952 4.120 0.000 0.000 0.287 4 V C 0.986 177.064 176.094 -0.027 0.000 0.979 4 V CA 0.437 62.719 62.300 -0.030 0.000 1.161 4 V CB 0.165 31.976 31.823 -0.020 0.000 0.915 4 V HN 0.523 nan 8.190 nan 0.000 0.467 5 L N 7.183 128.391 121.223 -0.025 0.000 2.574 5 L HA 0.028 4.368 4.340 0.000 0.000 0.281 5 L C 1.588 178.455 176.870 -0.004 0.000 1.212 5 L CA 0.579 55.409 54.840 -0.016 0.000 1.082 5 L CB -0.700 41.351 42.059 -0.014 0.000 1.362 5 L HN 0.812 nan 8.230 nan 0.000 0.451 6 K N 1.528 121.928 120.400 -0.001 0.000 2.632 6 K HA -0.387 3.933 4.320 0.000 0.000 0.186 6 K C 1.096 177.699 176.600 0.006 0.000 0.727 6 K CA 2.848 59.139 56.287 0.008 0.000 0.898 6 K CB -0.414 32.099 32.500 0.022 0.000 0.632 6 K HN 0.840 nan 8.250 nan 0.000 0.840 7 D N -0.347 120.059 120.400 0.009 0.000 2.584 7 D HA 0.047 4.687 4.640 0.000 0.000 0.254 7 D C 0.713 177.014 176.300 0.001 0.000 1.085 7 D CA 0.836 54.839 54.000 0.005 0.000 0.971 7 D CB -0.982 39.822 40.800 0.006 0.000 1.103 7 D HN 0.480 nan 8.370 nan 0.000 0.453 8 A N 1.627 124.448 122.820 0.002 0.000 3.093 8 A HA -0.011 4.309 4.320 0.000 0.000 0.287 8 A C 0.502 178.084 177.584 -0.004 0.000 1.952 8 A CA 0.157 52.194 52.037 -0.001 0.000 1.421 8 A CB -1.332 17.668 19.000 0.000 0.000 0.943 8 A HN 0.319 nan 8.150 nan 0.000 0.599 9 Q N 1.726 121.523 119.800 -0.005 0.000 2.687 9 Q HA 0.076 4.416 4.340 0.000 0.000 0.341 9 Q C 0.517 176.511 176.000 -0.009 0.000 1.074 9 Q CA 1.493 57.291 55.803 -0.008 0.000 1.115 9 Q CB 0.198 28.932 28.738 -0.007 0.000 0.996 9 Q HN 0.683 nan 8.270 nan 0.000 0.397 10 S N 2.426 118.118 115.700 -0.013 0.000 2.501 10 S HA 0.442 4.912 4.470 0.000 0.000 0.250 10 S C -0.793 173.793 174.600 -0.022 0.000 0.959 10 S CA 0.638 58.828 58.200 -0.015 0.000 1.250 10 S CB -0.499 62.693 63.200 -0.014 0.000 0.933 10 S HN 1.843 nan 8.310 nan 0.000 0.420 11 A N 1.663 124.466 122.820 -0.028 0.000 2.433 11 A HA -0.066 4.254 4.320 0.000 0.000 0.685 11 A C 0.402 177.957 177.584 -0.049 0.000 0.139 11 A CA 0.642 52.654 52.037 -0.040 0.000 0.035 11 A CB -1.294 17.685 19.000 -0.034 0.000 3.969 11 A HN 0.729 nan 8.150 nan 0.000 0.547 12 L N 1.544 122.723 121.223 -0.074 0.000 2.425 12 L HA 0.192 4.532 4.340 0.000 0.000 0.215 12 L C 1.041 177.858 176.870 -0.089 0.000 1.065 12 L CA 2.465 57.254 54.840 -0.084 0.000 0.842 12 L CB -0.787 41.203 42.059 -0.115 0.000 1.033 12 L HN 1.548 nan 8.230 nan 0.000 0.474 13 T N 0.366 114.860 114.554 -0.100 0.000 1.004 13 T HA -0.084 4.266 4.350 0.000 0.000 0.725 13 T C -0.340 174.299 174.700 -0.101 0.000 0.981 13 T CA 0.602 62.653 62.100 -0.081 0.000 3.835 13 T CB -1.245 67.595 68.868 -0.046 0.000 2.176 13 T HN 0.276 nan 8.240 nan 0.000 0.393 14 V N 0.056 119.899 119.914 -0.118 0.000 3.141 14 V HA 0.905 5.025 4.120 0.000 0.000 0.312 14 V C 0.490 176.605 176.094 0.035 0.000 1.157 14 V CA -1.268 60.967 62.300 -0.109 0.000 1.041 14 V CB 2.415 33.973 31.823 -0.443 0.000 1.071 14 V HN 0.734 nan 8.190 nan 0.000 0.441 15 S N 0.979 116.766 115.700 0.145 0.000 2.466 15 S HA 0.078 4.548 4.470 0.000 0.000 0.286 15 S C 1.062 175.781 174.600 0.199 0.000 1.221 15 S CA 0.320 58.613 58.200 0.155 0.000 1.091 15 S CB 0.178 63.468 63.200 0.151 0.000 0.956 15 S HN 0.990 nan 8.310 nan 0.000 0.501 16 E N 2.896 123.168 120.200 0.121 0.000 2.267 16 E HA -0.196 4.154 4.350 0.000 0.000 0.197 16 E C 1.740 178.399 176.600 0.097 0.000 0.998 16 E CA 1.556 58.023 56.400 0.113 0.000 0.830 16 E CB -0.022 29.718 29.700 0.067 0.000 0.751 16 E HN 0.855 nan 8.360 nan 0.000 0.491 17 T N -2.763 111.835 114.554 0.075 0.000 3.055 17 T HA -0.075 4.275 4.350 0.000 0.000 0.265 17 T C 1.741 176.442 174.700 0.002 0.000 1.111 17 T CA 1.245 63.366 62.100 0.035 0.000 1.118 17 T CB 0.024 68.907 68.868 0.025 0.000 0.909 17 T HN 0.163 nan 8.240 nan 0.000 0.501 18 T N -2.322 112.237 114.554 0.007 0.000 3.091 18 T HA 0.426 4.776 4.350 0.000 0.000 0.277 18 T C 0.389 174.807 174.700 -0.469 0.000 0.996 18 T CA -0.638 61.352 62.100 -0.182 0.000 0.897 18 T CB -0.219 68.540 68.868 -0.182 0.000 1.109 18 T HN 0.283 nan 8.240 nan 0.000 0.534 19 F N 0.195 120.150 119.950 0.008 0.000 2.925 19 F HA 0.534 5.061 4.527 0.000 0.000 0.355 19 F C 1.610 177.417 175.800 0.010 0.000 1.073 19 F CA -0.443 57.562 58.000 0.007 0.000 1.127 19 F CB 1.364 40.365 39.000 0.002 0.000 1.123 19 F HN 0.319 nan 8.300 nan 0.000 0.551 20 G N 0.960 109.847 108.800 0.144 0.000 4.773 20 G HA2 0.236 4.196 3.960 0.000 0.000 0.269 20 G HA3 0.236 4.196 3.960 0.000 0.000 0.269 20 G C -0.192 174.746 174.900 0.063 0.000 0.992 20 G CA -0.494 44.665 45.100 0.097 0.000 0.775 20 G HN 0.138 nan 8.290 nan 0.000 0.471 21 R N 0.019 120.547 120.500 0.047 0.000 2.528 21 R HA 0.469 4.809 4.340 0.000 0.000 0.271 21 R C -1.064 175.271 176.300 0.058 0.000 1.056 21 R CA -0.647 55.475 56.100 0.037 0.000 1.117 21 R CB 0.916 31.223 30.300 0.012 0.000 1.085 21 R HN -0.083 nan 8.270 nan 0.000 0.530 22 D N 1.261 121.693 120.400 0.053 0.000 2.382 22 D HA -0.032 4.608 4.640 0.000 0.000 0.240 22 D C -0.685 175.686 176.300 0.118 0.000 1.146 22 D CA 0.292 54.340 54.000 0.080 0.000 0.897 22 D CB 0.508 41.339 40.800 0.050 0.000 1.197 22 D HN 0.338 nan 8.370 nan 0.000 0.432 23 F N 1.927 121.870 119.950 -0.013 0.000 2.438 23 F HA 0.077 4.604 4.527 0.000 0.000 0.360 23 F C 0.820 176.612 175.800 -0.013 0.000 1.118 23 F CA -0.622 57.368 58.000 -0.017 0.000 1.164 23 F CB -0.067 38.925 39.000 -0.013 0.000 1.131 23 F HN 0.179 nan 8.300 nan 0.000 0.527 24 N N 5.114 123.501 118.700 -0.522 0.000 3.188 24 N HA -0.001 4.739 4.740 0.000 0.000 0.279 24 N C 1.309 176.443 175.510 -0.626 0.000 1.213 24 N CA -0.053 52.740 53.050 -0.429 0.000 1.138 24 N CB 0.113 38.453 38.487 -0.245 0.000 1.417 24 N HN 0.885 nan 8.380 nan 0.000 0.526 25 E N 1.923 121.713 120.200 -0.683 0.000 2.136 25 E HA -0.339 4.011 4.350 0.000 0.000 0.208 25 E C 1.717 178.161 176.600 -0.261 0.000 1.035 25 E CA 1.843 57.928 56.400 -0.526 0.000 0.838 25 E CB -0.011 29.622 29.700 -0.113 0.000 0.748 25 E HN 0.739 nan 8.360 nan 0.000 0.459 26 A N 0.859 123.570 122.820 -0.181 0.000 1.859 26 A HA -0.242 4.078 4.320 0.000 0.000 0.217 26 A C 2.173 179.735 177.584 -0.038 0.000 1.198 26 A CA 1.829 53.812 52.037 -0.091 0.000 0.629 26 A CB -0.996 17.955 19.000 -0.083 0.000 0.830 26 A HN 0.397 nan 8.150 nan 0.000 0.446 27 L N -0.171 120.999 121.223 -0.088 0.000 1.970 27 L HA -0.143 4.197 4.340 0.000 0.000 0.212 27 L C 2.474 179.309 176.870 -0.058 0.000 1.071 27 L CA 2.521 57.322 54.840 -0.065 0.000 0.751 27 L CB -0.777 41.224 42.059 -0.097 0.000 0.889 27 L HN 0.283 nan 8.230 nan 0.000 0.432 28 V N -0.734 119.099 119.914 -0.136 0.000 2.324 28 V HA -0.394 3.726 4.120 0.000 0.000 0.250 28 V C 2.572 178.664 176.094 -0.002 0.000 1.060 28 V CA 2.490 64.737 62.300 -0.090 0.000 1.042 28 V CB -0.709 31.035 31.823 -0.132 0.000 0.650 28 V HN 0.900 nan 8.190 nan 0.000 0.450 29 H N 0.083 119.114 119.070 -0.065 0.000 2.289 29 H HA -0.268 4.288 4.556 0.000 0.000 0.296 29 H C 2.342 177.670 175.328 0.001 0.000 1.091 29 H CA 2.741 58.779 56.048 -0.017 0.000 1.274 29 H CB -0.356 29.393 29.762 -0.023 0.000 1.364 29 H HN 0.618 nan 8.280 nan 0.000 0.490 30 Q N -0.097 119.750 119.800 0.078 0.000 2.077 30 Q HA -0.168 4.172 4.340 0.000 0.000 0.206 30 Q C 2.321 178.315 176.000 -0.011 0.000 0.989 30 Q CA 2.483 58.308 55.803 0.036 0.000 0.853 30 Q CB -0.091 28.686 28.738 0.066 0.000 0.907 30 Q HN 0.447 nan 8.270 nan 0.000 0.418 31 V N 0.657 120.579 119.914 0.013 0.000 2.261 31 V HA -0.255 3.865 4.120 0.000 0.000 0.246 31 V C 2.490 178.630 176.094 0.076 0.000 1.047 31 V CA 1.661 64.000 62.300 0.065 0.000 1.015 31 V CB -0.983 30.884 31.823 0.072 0.000 0.642 31 V HN 0.562 nan 8.190 nan 0.000 0.446 32 V N -1.442 118.477 119.914 0.009 0.000 2.287 32 V HA -0.228 3.892 4.120 0.000 0.000 0.248 32 V C 2.269 178.368 176.094 0.008 0.000 1.053 32 V CA 2.189 64.494 62.300 0.009 0.000 1.027 32 V CB -1.245 30.544 31.823 -0.056 0.000 0.646 32 V HN 0.279 nan 8.190 nan 0.000 0.447 33 V N 1.203 121.041 119.914 -0.126 0.000 2.282 33 V HA -0.275 3.845 4.120 0.000 0.000 0.249 33 V C 3.131 179.220 176.094 -0.009 0.000 1.057 33 V CA 2.641 64.864 62.300 -0.128 0.000 1.032 33 V CB -1.398 30.276 31.823 -0.248 0.000 0.645 33 V HN 0.715 nan 8.190 nan 0.000 0.447 34 A N -1.641 121.188 122.820 0.016 0.000 2.024 34 A HA -0.271 4.049 4.320 0.000 0.000 0.220 34 A C 2.106 179.732 177.584 0.070 0.000 1.164 34 A CA 2.087 54.148 52.037 0.041 0.000 0.643 34 A CB -0.673 18.357 19.000 0.050 0.000 0.806 34 A HN 0.668 nan 8.150 nan 0.000 0.451 35 Y N 0.272 120.576 120.300 0.007 0.000 2.184 35 Y HA 0.057 4.607 4.550 0.000 0.000 0.290 35 Y C 2.669 178.578 175.900 0.015 0.000 1.129 35 Y CA 0.924 59.038 58.100 0.024 0.000 1.144 35 Y CB -0.600 37.887 38.460 0.044 0.000 0.995 35 Y HN 0.288 nan 8.280 nan 0.000 0.513 36 A N 0.870 123.858 122.820 0.280 0.000 1.933 36 A HA 0.100 4.420 4.320 0.000 0.000 0.218 36 A C 1.604 179.237 177.584 0.081 0.000 1.175 36 A CA 0.938 53.083 52.037 0.178 0.000 0.628 36 A CB -1.467 17.590 19.000 0.095 0.000 0.814 36 A HN 0.438 nan 8.150 nan 0.000 0.444 37 A N -2.393 120.456 122.820 0.047 0.000 2.351 37 A HA 0.479 4.799 4.320 0.000 0.000 0.257 37 A C 1.683 179.266 177.584 -0.001 0.000 1.087 37 A CA 0.434 52.489 52.037 0.031 0.000 0.798 37 A CB -0.304 18.711 19.000 0.025 0.000 1.033 37 A HN 2.003 nan 8.150 nan 0.000 0.488 38 G N -0.086 108.724 108.800 0.018 0.000 2.267 38 G HA2 -0.102 3.858 3.960 0.000 0.000 0.257 38 G HA3 -0.102 3.858 3.960 0.000 0.000 0.257 38 G C 1.175 176.030 174.900 -0.074 0.000 0.998 38 G CA 1.183 46.258 45.100 -0.041 0.000 0.620 38 G HN 1.966 nan 8.290 nan 0.000 0.529 39 A N 0.145 122.935 122.820 -0.049 0.000 2.119 39 A HA 0.381 4.701 4.320 0.000 0.000 0.216 39 A C 1.537 179.137 177.584 0.027 0.000 1.152 39 A CA 0.848 52.877 52.037 -0.013 0.000 0.708 39 A CB -0.069 18.965 19.000 0.056 0.000 0.805 39 A HN 0.454 nan 8.150 nan 0.000 0.460 40 R N 0.890 121.421 120.500 0.051 0.000 2.643 40 R HA 0.188 4.528 4.340 0.000 0.000 0.270 40 R C 0.013 176.348 176.300 0.060 0.000 1.061 40 R CA 0.130 56.286 56.100 0.095 0.000 1.107 40 R CB 0.367 30.798 30.300 0.218 0.000 0.999 40 R HN 0.755 nan 8.270 nan 0.000 0.460 41 Q N 0.547 120.379 119.800 0.053 0.000 2.215 41 Q HA 0.464 4.805 4.340 0.000 0.000 0.256 41 Q C 0.354 176.358 176.000 0.007 0.000 0.972 41 Q CA -0.862 54.948 55.803 0.012 0.000 0.889 41 Q CB 1.600 30.343 28.738 0.009 0.000 1.281 41 Q HN 0.603 nan 8.270 nan 0.000 0.456 42 G N 0.832 109.594 108.800 -0.064 0.000 2.535 42 G HA2 0.131 4.091 3.960 0.000 0.000 0.210 42 G HA3 0.131 4.091 3.960 0.000 0.000 0.210 42 G C -0.096 174.794 174.900 -0.017 0.000 1.593 42 G CA 0.517 45.558 45.100 -0.099 0.000 0.948 42 G HN 1.471 nan 8.290 nan 0.000 0.476 43 T N -1.294 113.247 114.554 -0.023 0.000 1.654 43 T HA -0.121 4.229 4.350 0.000 0.000 0.631 43 T C -0.360 174.349 174.700 0.014 0.000 0.940 43 T CA 0.814 62.912 62.100 -0.002 0.000 3.353 43 T CB -1.036 67.833 68.868 0.003 0.000 1.933 43 T HN 0.716 nan 8.240 nan 0.000 0.395 44 R N 1.938 122.446 120.500 0.013 0.000 2.536 44 R HA 0.740 5.080 4.340 0.000 0.000 0.269 44 R C 0.586 176.900 176.300 0.022 0.000 1.113 44 R CA -0.006 56.109 56.100 0.025 0.000 0.948 44 R CB 1.779 32.102 30.300 0.038 0.000 1.237 44 R HN 0.871 nan 8.270 nan 0.000 0.441 45 A N 2.516 125.351 122.820 0.025 0.000 3.720 45 A HA 0.249 4.569 4.320 0.000 0.000 0.157 45 A C -0.485 177.114 177.584 0.024 0.000 1.736 45 A CA 0.511 52.561 52.037 0.022 0.000 1.289 45 A CB -0.374 18.639 19.000 0.022 0.000 1.598 45 A HN 0.753 nan 8.150 nan 0.000 0.692 46 Q N -1.271 118.544 119.800 0.025 0.000 3.239 46 Q HA -0.186 4.154 4.340 0.000 0.000 0.041 46 Q C -1.237 174.773 176.000 0.015 0.000 1.715 46 Q CA 1.214 57.031 55.803 0.024 0.000 0.238 46 Q CB -0.822 27.936 28.738 0.034 0.000 0.600 46 Q HN 0.656 nan 8.270 nan 0.000 0.326 47 K N 1.221 121.627 120.400 0.009 0.000 2.156 47 K HA 0.601 4.921 4.320 0.000 0.000 0.250 47 K C 0.394 176.987 176.600 -0.012 0.000 0.955 47 K CA -0.168 56.118 56.287 -0.002 0.000 0.855 47 K CB 1.755 34.254 32.500 -0.003 0.000 1.101 47 K HN 0.830 nan 8.250 nan 0.000 0.434 48 T N -2.066 112.472 114.554 -0.027 0.000 2.897 48 T HA 0.170 4.520 4.350 0.000 0.000 0.278 48 T C 1.237 175.904 174.700 -0.055 0.000 0.981 48 T CA -0.745 61.323 62.100 -0.053 0.000 0.973 48 T CB 0.991 69.816 68.868 -0.072 0.000 1.092 48 T HN 0.743 nan 8.240 nan 0.000 0.543 49 R N 0.558 121.013 120.500 -0.075 0.000 2.211 49 R HA -0.024 4.316 4.340 0.000 0.000 0.240 49 R C 2.167 178.426 176.300 -0.068 0.000 1.144 49 R CA 1.376 57.432 56.100 -0.074 0.000 0.992 49 R CB -1.069 29.172 30.300 -0.098 0.000 0.869 49 R HN 0.623 nan 8.270 nan 0.000 0.462 50 A N 2.160 124.942 122.820 -0.065 0.000 1.968 50 A HA -0.150 4.170 4.320 0.000 0.000 0.217 50 A C 1.459 179.017 177.584 -0.043 0.000 1.169 50 A CA 1.207 53.211 52.037 -0.056 0.000 0.638 50 A CB -0.186 18.783 19.000 -0.052 0.000 0.812 50 A HN 0.673 nan 8.150 nan 0.000 0.446 51 E N -0.364 119.815 120.200 -0.036 0.000 2.815 51 E HA 0.414 4.764 4.350 0.000 0.000 0.211 51 E C -1.076 175.513 176.600 -0.019 0.000 1.004 51 E CA -0.283 56.102 56.400 -0.025 0.000 1.173 51 E CB 0.334 30.022 29.700 -0.020 0.000 1.163 51 E HN 0.105 nan 8.360 nan 0.000 0.449 52 V N 1.678 121.579 119.914 -0.021 0.000 2.409 52 V HA 0.174 4.295 4.120 0.000 0.000 0.291 52 V C 0.301 176.388 176.094 -0.011 0.000 1.020 52 V CA -0.807 61.486 62.300 -0.012 0.000 0.848 52 V CB 1.599 33.417 31.823 -0.009 0.000 0.990 52 V HN 0.292 nan 8.190 nan 0.000 0.430 53 T N 4.513 119.064 114.554 -0.005 0.000 2.778 53 T HA 0.448 4.798 4.350 0.000 0.000 0.282 53 T C 0.688 175.385 174.700 -0.003 0.000 0.983 53 T CA 0.854 62.952 62.100 -0.004 0.000 1.193 53 T CB 0.088 68.957 68.868 0.001 0.000 0.938 53 T HN 1.226 nan 8.240 nan 0.000 0.523 54 G N 1.887 110.680 108.800 -0.011 0.000 2.392 54 G HA2 0.574 4.534 3.960 0.000 0.000 0.260 54 G HA3 0.574 4.534 3.960 0.000 0.000 0.260 54 G C -0.966 173.920 174.900 -0.023 0.000 1.226 54 G CA -0.188 44.904 45.100 -0.013 0.000 0.913 54 G HN 1.095 nan 8.290 nan 0.000 0.483 55 S N -1.858 113.821 115.700 -0.034 0.000 2.651 55 S HA 0.659 5.129 4.470 0.000 0.000 0.279 55 S C 0.986 175.548 174.600 -0.064 0.000 1.148 55 S CA 0.634 58.809 58.200 -0.041 0.000 0.837 55 S CB 1.398 64.580 63.200 -0.031 0.000 1.138 55 S HN 1.961 nan 8.310 nan 0.000 0.478 56 G N -0.019 108.742 108.800 -0.065 0.000 2.813 56 G HA2 0.087 4.047 3.960 0.000 0.000 0.209 56 G HA3 0.087 4.047 3.960 0.000 0.000 0.209 56 G C 0.399 175.240 174.900 -0.098 0.000 1.150 56 G CA 0.007 45.057 45.100 -0.084 0.000 0.785 56 G HN 0.837 nan 8.290 nan 0.000 0.535 57 K N 1.148 121.498 120.400 -0.083 0.000 2.489 57 K HA 0.092 4.412 4.320 0.000 0.000 0.278 57 K C 0.292 176.811 176.600 -0.135 0.000 1.000 57 K CA -0.210 56.025 56.287 -0.086 0.000 1.012 57 K CB 0.394 32.863 32.500 -0.052 0.000 0.903 57 K HN -0.032 nan 8.250 nan 0.000 0.485 58 K N 6.124 126.434 120.400 -0.149 0.000 2.292 58 K HA 0.076 4.396 4.320 0.000 0.000 0.290 58 K C -1.903 174.548 176.600 -0.248 0.000 1.083 58 K CA -1.961 54.182 56.287 -0.240 0.000 0.918 58 K CB 0.679 33.050 32.500 -0.215 0.000 1.089 58 K HN 0.472 nan 8.250 nan 0.000 0.473 59 P HA -0.219 nan 4.420 nan 0.000 0.224 59 P C -0.513 176.800 177.300 0.022 0.000 1.130 59 P CA 1.808 64.769 63.100 -0.232 0.000 0.976 59 P CB -0.056 31.212 31.700 -0.719 0.000 0.781 60 W N -3.030 118.293 121.300 0.038 0.000 3.163 60 W HA 0.530 5.190 4.660 0.000 0.000 0.395 60 W C -0.642 175.889 176.519 0.020 0.000 1.100 60 W CA -0.966 56.400 57.345 0.034 0.000 1.134 60 W CB 0.163 29.655 29.460 0.053 0.000 1.496 60 W HN -0.405 nan 8.180 nan 0.000 0.605 61 R N 0.789 121.527 120.500 0.396 0.000 2.560 61 R HA 0.265 4.605 4.340 0.000 0.000 0.270 61 R C 0.843 177.274 176.300 0.218 0.000 1.074 61 R CA -0.589 55.632 56.100 0.201 0.000 1.140 61 R CB 0.899 31.297 30.300 0.164 0.000 1.073 61 R HN 0.691 nan 8.270 nan 0.000 0.527 62 Q N 0.679 120.538 119.800 0.098 0.000 2.224 62 Q HA -0.048 4.292 4.340 0.000 0.000 0.203 62 Q C -0.440 175.631 176.000 0.119 0.000 0.970 62 Q CA 1.634 57.486 55.803 0.082 0.000 0.865 62 Q CB 0.404 29.159 28.738 0.028 0.000 0.922 62 Q HN 0.405 nan 8.270 nan 0.000 0.445 63 K N -3.022 117.445 120.400 0.113 0.000 2.536 63 K HA 0.532 4.852 4.320 0.000 0.000 0.269 63 K C -0.275 176.376 176.600 0.085 0.000 0.965 63 K CA -0.304 56.039 56.287 0.093 0.000 0.860 63 K CB 1.897 34.433 32.500 0.060 0.000 1.423 63 K HN 0.008 nan 8.250 nan 0.000 0.438 64 G N 0.341 109.179 108.800 0.063 0.000 2.349 64 G HA2 -0.280 3.680 3.960 0.000 0.000 0.213 64 G HA3 -0.280 3.680 3.960 0.000 0.000 0.213 64 G C 0.297 175.212 174.900 0.025 0.000 1.044 64 G CA 0.317 45.442 45.100 0.041 0.000 0.633 64 G HN 0.677 nan 8.290 nan 0.000 0.506 65 T N 0.570 115.143 114.554 0.032 0.000 2.904 65 T HA 0.527 4.877 4.350 0.000 0.000 0.290 65 T C 1.868 176.540 174.700 -0.046 0.000 1.018 65 T CA 0.745 62.825 62.100 -0.034 0.000 1.075 65 T CB 1.157 69.969 68.868 -0.094 0.000 0.986 65 T HN 1.200 nan 8.240 nan 0.000 0.523 66 G N 3.624 112.373 108.800 -0.085 0.000 2.448 66 G HA2 -0.053 3.907 3.960 0.000 0.000 0.219 66 G HA3 -0.053 3.907 3.960 0.000 0.000 0.219 66 G C 1.041 175.900 174.900 -0.069 0.000 1.127 66 G CA 0.163 45.223 45.100 -0.066 0.000 0.766 66 G HN 0.679 nan 8.290 nan 0.000 0.552 67 R N 0.097 120.493 120.500 -0.172 0.000 2.919 67 R HA 0.375 4.715 4.340 0.000 0.000 0.284 67 R C -0.049 176.325 176.300 0.124 0.000 1.104 67 R CA 0.431 56.427 56.100 -0.174 0.000 1.207 67 R CB -0.050 29.813 30.300 -0.728 0.000 1.162 67 R HN 0.141 nan 8.270 nan 0.000 0.561 68 A N 1.563 124.584 122.820 0.335 0.000 2.273 68 A HA 0.381 4.701 4.320 0.000 0.000 0.315 68 A C 0.481 178.386 177.584 0.535 0.000 1.256 68 A CA -0.664 51.597 52.037 0.373 0.000 0.851 68 A CB 0.649 19.820 19.000 0.285 0.000 1.172 68 A HN 0.744 nan 8.150 nan 0.000 0.508 69 R N 1.543 122.260 120.500 0.363 0.000 3.736 69 R HA -0.333 4.007 4.340 0.000 0.000 0.347 69 R C 0.881 177.166 176.300 -0.026 0.000 0.518 69 R CA 2.217 58.423 56.100 0.177 0.000 1.088 69 R CB -2.706 27.651 30.300 0.095 0.000 0.808 69 R HN 2.363 nan 8.270 nan 0.000 0.532 70 S N 0.070 115.673 115.700 -0.162 0.000 3.487 70 S HA -0.051 4.419 4.470 0.000 0.000 0.856 70 S C 0.664 174.867 174.600 -0.660 0.000 1.210 70 S CA 1.886 59.674 58.200 -0.687 0.000 0.866 70 S CB -0.605 61.870 63.200 -1.210 0.000 0.589 70 S HN 1.400 nan 8.310 nan 0.000 0.279 71 G N 1.427 109.829 108.800 -0.664 0.000 2.371 71 G HA2 0.454 4.414 3.960 0.000 0.000 0.177 71 G HA3 0.454 4.414 3.960 0.000 0.000 0.177 71 G C 0.048 174.682 174.900 -0.443 0.000 1.427 71 G CA 0.779 45.601 45.100 -0.463 0.000 0.739 71 G HN 2.012 nan 8.290 nan 0.000 1.033 72 S N 0.051 115.416 115.700 -0.558 0.000 2.736 72 S HA 0.376 4.846 4.470 0.000 0.000 0.285 72 S C 0.405 174.669 174.600 -0.559 0.000 1.163 72 S CA -0.608 57.329 58.200 -0.439 0.000 1.025 72 S CB 1.219 64.230 63.200 -0.315 0.000 1.030 72 S HN 0.285 nan 8.310 nan 0.000 0.486 73 I N 4.651 124.997 120.570 -0.374 0.000 3.387 73 I HA 0.019 4.189 4.170 0.000 0.000 0.298 73 I C 1.220 177.267 176.117 -0.116 0.000 1.311 73 I CA 0.765 61.934 61.300 -0.218 0.000 1.318 73 I CB -0.221 37.779 38.000 0.001 0.000 1.023 73 I HN 0.663 nan 8.210 nan 0.000 0.540 74 K N -0.047 120.237 120.400 -0.192 0.000 2.354 74 K HA 0.088 4.408 4.320 0.000 0.000 0.194 74 K C 0.976 177.514 176.600 -0.103 0.000 1.045 74 K CA -0.030 56.193 56.287 -0.106 0.000 1.026 74 K CB 0.324 32.759 32.500 -0.107 0.000 0.866 74 K HN 0.178 nan 8.250 nan 0.000 0.530 75 S N 3.139 118.707 115.700 -0.221 0.000 2.810 75 S HA -0.030 4.440 4.470 0.000 0.000 0.329 75 S C -1.407 173.222 174.600 0.048 0.000 1.231 75 S CA -1.003 57.104 58.200 -0.156 0.000 1.042 75 S CB 0.543 63.519 63.200 -0.373 0.000 0.756 75 S HN 0.075 nan 8.310 nan 0.000 0.504 76 P HA -0.101 nan 4.420 nan 0.000 0.222 76 P C 1.386 178.757 177.300 0.120 0.000 1.147 76 P CA 0.886 64.017 63.100 0.052 0.000 0.790 76 P CB -0.125 31.573 31.700 -0.004 0.000 0.780 77 I N -4.096 116.585 120.570 0.185 0.000 3.035 77 I HA 0.100 4.270 4.170 0.000 0.000 0.271 77 I C 1.085 177.374 176.117 0.287 0.000 1.190 77 I CA -0.082 61.344 61.300 0.211 0.000 1.472 77 I CB -0.196 37.936 38.000 0.220 0.000 1.116 77 I HN -0.165 nan 8.210 nan 0.000 0.443 78 W N 2.815 124.123 121.300 0.013 0.000 2.131 78 W HA -0.062 4.598 4.660 0.000 0.000 0.357 78 W C 1.793 178.325 176.519 0.021 0.000 1.312 78 W CA -0.236 57.122 57.345 0.022 0.000 1.334 78 W CB 0.467 29.932 29.460 0.009 0.000 1.238 78 W HN 0.180 nan 8.180 nan 0.000 0.626 79 R N 0.593 121.161 120.500 0.114 0.000 1.633 79 R HA -0.054 4.286 4.340 0.000 0.000 0.129 79 R C 0.554 176.918 176.300 0.106 0.000 0.840 79 R CA 0.423 56.560 56.100 0.062 0.000 1.694 79 R CB -1.025 29.274 30.300 -0.002 0.000 0.620 79 R HN 0.313 nan 8.270 nan 0.000 0.667 80 S N -0.355 115.399 115.700 0.091 0.000 2.555 80 S HA 0.293 4.763 4.470 0.000 0.000 0.293 80 S C -0.502 174.155 174.600 0.095 0.000 1.248 80 S CA 0.922 59.169 58.200 0.079 0.000 1.096 80 S CB -0.149 63.090 63.200 0.065 0.000 0.881 80 S HN 0.766 nan 8.310 nan 0.000 0.498 81 G N 2.657 111.499 108.800 0.070 0.000 3.445 81 G HA2 0.379 4.339 3.960 0.000 0.000 0.686 81 G HA3 0.379 4.339 3.960 0.000 0.000 0.686 81 G C 0.036 174.966 174.900 0.050 0.000 1.113 81 G CA -0.395 44.736 45.100 0.052 0.000 0.974 81 G HN 1.320 nan 8.290 nan 0.000 0.492 82 G N -0.674 108.143 108.800 0.028 0.000 2.680 82 G HA2 0.696 4.656 3.960 0.000 0.000 0.092 82 G HA3 0.696 4.656 3.960 0.000 0.000 0.092 82 G C 0.182 175.082 174.900 0.000 0.000 1.097 82 G CA 1.047 46.157 45.100 0.017 0.000 1.368 82 G HN 2.275 nan 8.290 nan 0.000 0.619 83 V N 1.029 120.952 119.914 0.016 0.000 3.434 83 V HA -0.202 3.918 4.120 0.000 0.000 0.459 83 V C 1.507 177.582 176.094 -0.032 0.000 0.681 83 V CA 1.278 63.589 62.300 0.018 0.000 1.967 83 V CB -1.692 30.142 31.823 0.020 0.000 2.417 83 V HN 1.328 nan 8.190 nan 0.000 0.495 84 T N 2.539 117.083 114.554 -0.017 0.000 2.867 84 T HA 0.048 4.398 4.350 0.000 0.000 0.268 84 T C 0.552 174.887 174.700 -0.609 0.000 1.057 84 T CA 2.041 64.006 62.100 -0.225 0.000 1.136 84 T CB -0.093 68.761 68.868 -0.024 0.000 0.874 84 T HN 0.597 nan 8.240 nan 0.000 0.466 85 F N 1.196 121.154 119.950 0.014 0.000 2.619 85 F HA 0.627 5.154 4.527 0.000 0.000 0.382 85 F C 0.715 176.523 175.800 0.014 0.000 1.466 85 F CA -1.522 56.485 58.000 0.012 0.000 1.137 85 F CB -0.187 38.821 39.000 0.013 0.000 1.205 85 F HN 0.064 nan 8.300 nan 0.000 0.525 86 A N 1.191 124.066 122.820 0.091 0.000 2.653 86 A HA 0.343 4.663 4.320 0.000 0.000 0.227 86 A C 0.607 178.239 177.584 0.079 0.000 1.066 86 A CA 0.671 52.748 52.037 0.066 0.000 0.771 86 A CB -0.084 18.929 19.000 0.021 0.000 0.980 86 A HN 0.621 nan 8.150 nan 0.000 0.507 87 A N 2.776 125.635 122.820 0.064 0.000 2.312 87 A HA 0.684 5.004 4.320 0.000 0.000 0.326 87 A C 0.326 177.934 177.584 0.041 0.000 1.172 87 A CA -0.758 51.316 52.037 0.061 0.000 0.821 87 A CB 0.539 19.577 19.000 0.064 0.000 1.166 87 A HN 0.784 nan 8.150 nan 0.000 0.493 88 R N 1.997 122.518 120.500 0.035 0.000 2.532 88 R HA 0.468 4.808 4.340 0.000 0.000 0.295 88 R C -2.725 173.579 176.300 0.006 0.000 0.968 88 R CA -2.268 53.842 56.100 0.017 0.000 0.916 88 R CB 0.604 30.912 30.300 0.013 0.000 1.124 88 R HN 0.525 nan 8.270 nan 0.000 0.463 89 P HA -0.098 nan 4.420 nan 0.000 0.268 89 P C -0.760 176.503 177.300 -0.062 0.000 1.189 89 P CA 0.491 63.573 63.100 -0.031 0.000 0.771 89 P CB 0.496 32.175 31.700 -0.034 0.000 0.822 90 Q N 0.109 119.826 119.800 -0.139 0.000 2.544 90 Q HA 0.509 4.849 4.340 0.000 0.000 0.291 90 Q C -0.998 174.776 176.000 -0.376 0.000 1.068 90 Q CA -0.954 54.721 55.803 -0.214 0.000 0.785 90 Q CB 1.855 30.490 28.738 -0.171 0.000 1.481 90 Q HN 0.399 nan 8.270 nan 0.000 0.430 91 D N 0.083 120.298 120.400 -0.308 0.000 2.381 91 D HA 0.198 4.838 4.640 0.000 0.000 0.235 91 D C -0.604 175.559 176.300 -0.228 0.000 1.068 91 D CA -0.354 53.486 54.000 -0.268 0.000 0.832 91 D CB 0.777 41.502 40.800 -0.124 0.000 1.101 91 D HN 0.690 nan 8.370 nan 0.000 0.515 92 H N 1.218 120.279 119.070 -0.015 0.000 2.519 92 H HA 0.170 4.726 4.556 0.000 0.000 0.289 92 H C 0.492 175.806 175.328 -0.023 0.000 1.040 92 H CA -0.462 55.577 56.048 -0.015 0.000 1.165 92 H CB 0.533 30.289 29.762 -0.010 0.000 1.462 92 H HN 0.185 nan 8.280 nan 0.000 0.555 93 S N 1.250 116.973 115.700 0.038 0.000 2.568 93 S HA 0.048 4.518 4.470 0.000 0.000 0.282 93 S C 0.384 174.989 174.600 0.008 0.000 1.338 93 S CA -0.118 58.082 58.200 0.000 0.000 1.045 93 S CB 1.168 64.349 63.200 -0.033 0.000 0.873 93 S HN 0.443 nan 8.310 nan 0.000 0.516 94 Q N 0.494 120.292 119.800 -0.004 0.000 2.416 94 Q HA 0.374 4.714 4.340 0.000 0.000 0.279 94 Q C 0.804 176.798 176.000 -0.010 0.000 1.101 94 Q CA -0.891 54.914 55.803 0.002 0.000 0.830 94 Q CB 1.801 30.546 28.738 0.012 0.000 1.402 94 Q HN 0.643 nan 8.270 nan 0.000 0.445 95 K N 0.039 120.437 120.400 -0.003 0.000 1.995 95 K HA 0.107 4.427 4.320 0.000 0.000 0.217 95 K C -0.591 176.006 176.600 -0.005 0.000 1.030 95 K CA 0.775 57.057 56.287 -0.010 0.000 0.971 95 K CB 0.151 32.648 32.500 -0.005 0.000 0.775 95 K HN 0.385 nan 8.250 nan 0.000 0.446 96 V N 1.422 121.344 119.914 0.014 0.000 3.161 96 V HA -0.185 3.935 4.120 0.000 0.000 0.456 96 V C -1.343 174.769 176.094 0.031 0.000 0.682 96 V CA 0.103 62.425 62.300 0.037 0.000 1.992 96 V CB -1.277 30.580 31.823 0.058 0.000 2.464 96 V HN 0.667 nan 8.190 nan 0.000 0.494 97 N N 5.681 124.405 118.700 0.039 0.000 2.513 97 N HA 0.236 4.976 4.740 0.000 0.000 0.268 97 N C 1.086 176.631 175.510 0.058 0.000 1.180 97 N CA -0.222 52.848 53.050 0.033 0.000 0.948 97 N CB 0.929 39.432 38.487 0.027 0.000 1.083 97 N HN 0.653 nan 8.380 nan 0.000 0.455 98 K N 2.155 122.578 120.400 0.040 0.000 2.071 98 K HA -0.300 4.020 4.320 0.000 0.000 0.217 98 K C 1.309 177.973 176.600 0.108 0.000 1.054 98 K CA 1.776 58.099 56.287 0.061 0.000 0.937 98 K CB -0.083 32.435 32.500 0.031 0.000 0.719 98 K HN 0.473 nan 8.250 nan 0.000 0.454 99 K N 0.338 120.777 120.400 0.066 0.000 2.057 99 K HA -0.079 4.241 4.320 0.000 0.000 0.207 99 K C 2.233 178.864 176.600 0.052 0.000 1.049 99 K CA 1.577 57.896 56.287 0.052 0.000 0.931 99 K CB -0.108 32.408 32.500 0.028 0.000 0.714 99 K HN 0.172 nan 8.250 nan 0.000 0.440 100 M N -0.380 119.254 119.600 0.057 0.000 2.108 100 M HA -0.226 4.254 4.480 0.000 0.000 0.261 100 M C 2.209 178.548 176.300 0.065 0.000 1.066 100 M CA 1.671 56.998 55.300 0.046 0.000 1.107 100 M CB -0.511 32.117 32.600 0.048 0.000 1.356 100 M HN 0.181 nan 8.290 nan 0.000 0.406 101 Y N 1.316 121.614 120.300 -0.003 0.000 2.089 101 Y HA -0.189 4.361 4.550 0.000 0.000 0.282 101 Y C 2.482 178.379 175.900 -0.003 0.000 1.139 101 Y CA 1.691 59.794 58.100 0.004 0.000 1.123 101 Y CB -0.322 38.146 38.460 0.013 0.000 0.980 101 Y HN 0.023 nan 8.280 nan 0.000 0.493 102 R N 0.021 120.561 120.500 0.066 0.000 2.096 102 R HA -0.187 4.153 4.340 0.000 0.000 0.240 102 R C 2.552 178.767 176.300 -0.140 0.000 1.139 102 R CA 1.283 57.346 56.100 -0.060 0.000 0.952 102 R CB -1.239 29.095 30.300 0.056 0.000 0.854 102 R HN 0.587 nan 8.270 nan 0.000 0.436 103 G N 1.064 109.818 108.800 -0.077 0.000 2.553 103 G HA2 -0.349 3.611 3.960 0.000 0.000 0.218 103 G HA3 -0.349 3.611 3.960 0.000 0.000 0.218 103 G C 1.588 176.411 174.900 -0.128 0.000 1.195 103 G CA 1.204 46.253 45.100 -0.085 0.000 0.779 103 G HN 0.458 nan 8.290 nan 0.000 0.577 104 A N 0.385 123.114 122.820 -0.152 0.000 1.908 104 A HA 0.059 4.379 4.320 0.000 0.000 0.218 104 A C 2.475 179.951 177.584 -0.180 0.000 1.181 104 A CA 1.423 53.366 52.037 -0.157 0.000 0.627 104 A CB -0.455 18.462 19.000 -0.140 0.000 0.818 104 A HN 0.364 nan 8.150 nan 0.000 0.445 105 L N -0.748 120.299 121.223 -0.294 0.000 2.013 105 L HA -0.267 4.073 4.340 0.000 0.000 0.212 105 L C 2.569 179.318 176.870 -0.203 0.000 1.073 105 L CA 2.229 56.898 54.840 -0.286 0.000 0.753 105 L CB -0.561 41.264 42.059 -0.389 0.000 0.890 105 L HN 0.444 nan 8.230 nan 0.000 0.432 106 K N -0.956 119.328 120.400 -0.193 0.000 2.209 106 K HA -0.112 4.208 4.320 0.000 0.000 0.204 106 K C 2.251 178.779 176.600 -0.122 0.000 1.048 106 K CA 1.193 57.366 56.287 -0.189 0.000 0.940 106 K CB -0.035 32.378 32.500 -0.146 0.000 0.729 106 K HN 0.151 nan 8.250 nan 0.000 0.451 107 S N 1.187 116.849 115.700 -0.064 0.000 2.325 107 S HA -0.043 4.427 4.470 0.000 0.000 0.214 107 S C 1.808 176.518 174.600 0.183 0.000 1.031 107 S CA 0.876 59.110 58.200 0.056 0.000 0.972 107 S CB -0.191 62.985 63.200 -0.039 0.000 0.908 107 S HN 0.347 nan 8.310 nan 0.000 0.453 108 I N 1.650 122.313 120.570 0.155 0.000 2.248 108 I HA -0.146 4.024 4.170 0.000 0.000 0.248 108 I C 1.879 178.008 176.117 0.019 0.000 1.107 108 I CA 1.635 63.027 61.300 0.153 0.000 1.373 108 I CB -0.737 37.312 38.000 0.082 0.000 1.055 108 I HN 0.239 nan 8.210 nan 0.000 0.418 109 L N 1.135 122.323 121.223 -0.059 0.000 2.027 109 L HA -0.127 4.213 4.340 0.000 0.000 0.206 109 L C 2.763 179.590 176.870 -0.072 0.000 1.074 109 L CA 2.024 56.791 54.840 -0.121 0.000 0.745 109 L CB -1.357 40.506 42.059 -0.327 0.000 0.898 109 L HN 0.277 nan 8.230 nan 0.000 0.433 110 S N -0.562 115.092 115.700 -0.076 0.000 2.399 110 S HA -0.152 4.318 4.470 0.000 0.000 0.231 110 S C 1.774 176.389 174.600 0.025 0.000 1.022 110 S CA 0.836 59.041 58.200 0.009 0.000 0.983 110 S CB -0.054 63.157 63.200 0.020 0.000 0.803 110 S HN 0.411 nan 8.310 nan 0.000 0.480 111 E N 1.203 121.399 120.200 -0.007 0.000 2.072 111 E HA -0.002 4.348 4.350 0.000 0.000 0.190 111 E C 2.089 178.633 176.600 -0.093 0.000 0.982 111 E CA 0.502 56.830 56.400 -0.120 0.000 0.803 111 E CB -0.302 29.157 29.700 -0.401 0.000 0.755 111 E HN 0.445 nan 8.360 nan 0.000 0.453 112 L N 0.282 121.473 121.223 -0.054 0.000 2.043 112 L HA -0.214 4.127 4.340 0.000 0.000 0.212 112 L C 2.610 179.484 176.870 0.007 0.000 1.075 112 L CA 0.974 55.800 54.840 -0.023 0.000 0.752 112 L CB -0.476 41.586 42.059 0.005 0.000 0.891 112 L HN 0.048 nan 8.230 nan 0.000 0.432 113 V N -0.161 119.781 119.914 0.047 0.000 2.548 113 V HA -0.254 3.866 4.120 0.000 0.000 0.249 113 V C 2.709 178.820 176.094 0.030 0.000 1.055 113 V CA 1.780 64.122 62.300 0.070 0.000 1.065 113 V CB -0.332 31.582 31.823 0.152 0.000 0.681 113 V HN 0.447 nan 8.190 nan 0.000 0.462 114 R N -0.624 119.880 120.500 0.008 0.000 2.092 114 R HA -0.114 4.226 4.340 0.000 0.000 0.231 114 R C 1.929 178.213 176.300 -0.027 0.000 1.119 114 R CA 1.294 57.388 56.100 -0.011 0.000 0.970 114 R CB -0.060 30.222 30.300 -0.030 0.000 0.864 114 R HN 0.414 nan 8.270 nan 0.000 0.440 115 Q N 1.276 121.050 119.800 -0.042 0.000 2.365 115 Q HA -0.021 4.319 4.340 0.000 0.000 0.203 115 Q C -0.766 175.220 176.000 -0.023 0.000 0.929 115 Q CA 0.842 56.619 55.803 -0.043 0.000 0.948 115 Q CB -0.028 28.671 28.738 -0.065 0.000 1.043 115 Q HN 0.612 nan 8.270 nan 0.000 0.505 116 D N -0.064 120.330 120.400 -0.011 0.000 2.829 116 D HA -0.245 4.395 4.640 0.000 0.000 0.219 116 D C 0.077 176.376 176.300 -0.002 0.000 1.239 116 D CA 0.469 54.469 54.000 -0.001 0.000 0.685 116 D CB -0.844 39.955 40.800 -0.001 0.000 0.950 116 D HN 0.190 nan 8.370 nan 0.000 0.398 117 R N -0.129 120.370 120.500 -0.002 0.000 2.393 117 R HA 0.304 4.644 4.340 0.000 0.000 0.244 117 R C 0.331 176.634 176.300 0.006 0.000 0.920 117 R CA -0.414 55.686 56.100 0.000 0.000 1.076 117 R CB 0.617 30.914 30.300 -0.005 0.000 1.119 117 R HN 0.471 nan 8.270 nan 0.000 0.524 118 L N 3.060 124.291 121.223 0.014 0.000 2.277 118 L HA 0.404 4.744 4.340 0.000 0.000 0.284 118 L C -0.928 175.949 176.870 0.012 0.000 1.028 118 L CA -0.815 54.039 54.840 0.023 0.000 0.835 118 L CB 0.928 43.025 42.059 0.063 0.000 1.215 118 L HN 0.049 nan 8.230 nan 0.000 0.425 119 I N 4.834 125.404 120.570 0.000 0.000 2.389 119 I HA 0.384 4.554 4.170 0.000 0.000 0.288 119 I C -0.968 175.146 176.117 -0.005 0.000 0.999 119 I CA -0.592 60.708 61.300 -0.001 0.000 1.129 119 I CB 1.446 39.450 38.000 0.006 0.000 1.288 119 I HN 0.297 nan 8.210 nan 0.000 0.444 120 V N 7.772 127.681 119.914 -0.008 0.000 2.532 120 V HA 0.802 4.922 4.120 0.000 0.000 0.295 120 V C -0.288 175.811 176.094 0.009 0.000 1.041 120 V CA -0.143 62.150 62.300 -0.011 0.000 0.926 120 V CB 1.829 33.629 31.823 -0.039 0.000 0.992 120 V HN 0.847 nan 8.190 nan 0.000 0.457 121 V N 3.824 123.756 119.914 0.029 0.000 3.130 121 V HA 0.723 4.843 4.120 0.000 0.000 0.310 121 V C -0.795 175.328 176.094 0.049 0.000 1.158 121 V CA -0.801 61.531 62.300 0.053 0.000 1.029 121 V CB 2.373 34.264 31.823 0.114 0.000 1.057 121 V HN 0.879 nan 8.190 nan 0.000 0.436 122 E N 1.795 122.021 120.200 0.042 0.000 2.115 122 E HA 0.484 4.834 4.350 0.000 0.000 0.282 122 E C -0.980 175.651 176.600 0.052 0.000 0.987 122 E CA -0.699 55.722 56.400 0.035 0.000 0.797 122 E CB 1.300 31.010 29.700 0.017 0.000 1.086 122 E HN 0.721 nan 8.360 nan 0.000 0.397 123 K N 1.704 122.144 120.400 0.066 0.000 7.314 123 K HA -0.211 4.109 4.320 0.000 0.000 0.694 123 K C -1.900 174.784 176.600 0.140 0.000 2.568 123 K CA 0.395 56.730 56.287 0.080 0.000 1.889 123 K CB -0.441 32.081 32.500 0.037 0.000 2.060 123 K HN 0.569 nan 8.250 nan 0.000 0.284 124 F N 3.496 123.444 119.950 -0.003 0.000 2.617 124 F HA 0.627 5.154 4.527 0.000 0.000 0.325 124 F C -0.945 174.856 175.800 0.002 0.000 1.179 124 F CA 0.202 58.200 58.000 -0.003 0.000 0.965 124 F CB 1.959 40.955 39.000 -0.006 0.000 1.232 124 F HN 0.347 nan 8.300 nan 0.000 0.461 125 S N 5.050 120.685 115.700 -0.108 0.000 2.560 125 S HA 0.524 4.994 4.470 0.000 0.000 0.283 125 S C -1.883 172.645 174.600 -0.120 0.000 1.141 125 S CA -0.573 57.620 58.200 -0.012 0.000 0.902 125 S CB 1.115 64.335 63.200 0.034 0.000 1.104 125 S HN 0.768 nan 8.310 nan 0.000 0.454 126 V N 3.764 123.648 119.914 -0.050 0.000 3.214 126 V HA 0.498 4.618 4.120 0.000 0.000 0.306 126 V C 1.006 177.085 176.094 -0.026 0.000 1.078 126 V CA 0.173 62.441 62.300 -0.053 0.000 1.077 126 V CB 1.380 33.198 31.823 -0.008 0.000 1.121 126 V HN 1.005 nan 8.190 nan 0.000 0.468 127 E N 2.912 123.095 120.200 -0.027 0.000 2.481 127 E HA 0.454 4.804 4.350 0.000 0.000 0.198 127 E C 0.053 176.650 176.600 -0.005 0.000 1.027 127 E CA 0.607 56.996 56.400 -0.018 0.000 0.900 127 E CB 0.756 30.441 29.700 -0.025 0.000 0.993 127 E HN 0.810 nan 8.360 nan 0.000 0.482 128 A N 1.452 124.272 122.820 0.001 0.000 2.569 128 A HA 0.462 4.782 4.320 0.000 0.000 0.292 128 A C -2.970 174.620 177.584 0.011 0.000 1.032 128 A CA -1.221 50.820 52.037 0.007 0.000 0.669 128 A CB 0.926 19.927 19.000 0.002 0.000 1.290 128 A HN -0.082 nan 8.150 nan 0.000 0.422 129 P HA 0.323 nan 4.420 nan 0.000 0.237 129 P C -1.038 176.262 177.300 0.001 0.000 1.788 129 P CA 0.297 63.404 63.100 0.012 0.000 1.061 129 P CB -0.074 31.636 31.700 0.016 0.000 1.967 130 K N 1.035 121.435 120.400 0.000 0.000 2.613 130 K HA 0.180 4.500 4.320 0.000 0.000 0.248 130 K C 1.261 177.859 176.600 -0.002 0.000 0.959 130 K CA -0.189 56.096 56.287 -0.004 0.000 0.855 130 K CB 1.531 34.029 32.500 -0.003 0.000 1.143 130 K HN 0.155 nan 8.250 nan 0.000 0.437 131 T N -0.712 113.838 114.554 -0.006 0.000 2.721 131 T HA -0.244 4.106 4.350 0.000 0.000 0.268 131 T C 1.688 176.392 174.700 0.007 0.000 1.038 131 T CA 1.258 63.358 62.100 -0.001 0.000 1.145 131 T CB 0.091 68.955 68.868 -0.006 0.000 0.858 131 T HN 0.520 nan 8.240 nan 0.000 0.459 132 K N 0.701 121.103 120.400 0.003 0.000 2.044 132 K HA -0.085 4.235 4.320 0.000 0.000 0.210 132 K C 2.361 178.963 176.600 0.003 0.000 1.049 132 K CA 1.566 57.856 56.287 0.004 0.000 0.927 132 K CB -0.441 32.059 32.500 0.001 0.000 0.713 132 K HN 0.432 nan 8.250 nan 0.000 0.443 133 L N 0.527 121.750 121.223 -0.001 0.000 1.955 133 L HA -0.257 4.083 4.340 0.000 0.000 0.213 133 L C 2.527 179.394 176.870 -0.006 0.000 1.072 133 L CA 0.884 55.718 54.840 -0.009 0.000 0.755 133 L CB -0.685 41.365 42.059 -0.014 0.000 0.888 133 L HN 0.277 nan 8.230 nan 0.000 0.432 134 L N 0.466 121.694 121.223 0.009 0.000 2.021 134 L HA -0.255 4.086 4.340 0.000 0.000 0.215 134 L C 2.659 179.554 176.870 0.042 0.000 1.074 134 L CA 2.166 57.027 54.840 0.035 0.000 0.760 134 L CB -1.132 40.966 42.059 0.065 0.000 0.889 134 L HN 0.239 nan 8.230 nan 0.000 0.433 135 A N -1.051 121.788 122.820 0.032 0.000 1.896 135 A HA -0.344 3.976 4.320 0.000 0.000 0.220 135 A C 2.224 179.824 177.584 0.025 0.000 1.206 135 A CA 2.276 54.332 52.037 0.031 0.000 0.647 135 A CB -0.850 18.164 19.000 0.022 0.000 0.828 135 A HN 0.661 nan 8.150 nan 0.000 0.455 136 Q N -0.653 119.153 119.800 0.011 0.000 2.002 136 Q HA -0.228 4.112 4.340 0.000 0.000 0.204 136 Q C 2.214 178.213 176.000 -0.002 0.000 0.988 136 Q CA 2.147 57.951 55.803 0.001 0.000 0.843 136 Q CB -0.477 28.255 28.738 -0.010 0.000 0.908 136 Q HN 0.779 nan 8.270 nan 0.000 0.420 137 K N 0.268 120.658 120.400 -0.018 0.000 2.034 137 K HA -0.174 4.146 4.320 0.000 0.000 0.214 137 K C 2.307 178.919 176.600 0.019 0.000 1.051 137 K CA 1.383 57.643 56.287 -0.045 0.000 0.931 137 K CB -0.240 32.179 32.500 -0.135 0.000 0.715 137 K HN 0.132 nan 8.250 nan 0.000 0.446 138 L N 0.721 121.989 121.223 0.074 0.000 1.989 138 L HA -0.246 4.094 4.340 0.000 0.000 0.211 138 L C 2.718 179.624 176.870 0.061 0.000 1.071 138 L CA 1.692 56.593 54.840 0.102 0.000 0.749 138 L CB -0.680 41.441 42.059 0.103 0.000 0.890 138 L HN 0.303 nan 8.230 nan 0.000 0.431 139 K N 0.033 120.458 120.400 0.041 0.000 2.113 139 K HA -0.229 4.091 4.320 0.000 0.000 0.208 139 K C 1.670 178.284 176.600 0.023 0.000 1.047 139 K CA 1.873 58.177 56.287 0.029 0.000 0.928 139 K CB -0.010 32.502 32.500 0.020 0.000 0.716 139 K HN 0.322 nan 8.250 nan 0.000 0.446 140 D N 0.321 120.731 120.400 0.017 0.000 2.103 140 D HA -0.123 4.517 4.640 0.000 0.000 0.199 140 D C 1.756 178.066 176.300 0.017 0.000 0.978 140 D CA 1.266 55.271 54.000 0.008 0.000 0.829 140 D CB -0.065 40.730 40.800 -0.009 0.000 0.981 140 D HN 0.342 nan 8.370 nan 0.000 0.464 141 M N -0.139 119.481 119.600 0.034 0.000 2.659 141 M HA 0.230 4.710 4.480 0.000 0.000 0.243 141 M C 0.608 176.936 176.300 0.046 0.000 1.111 141 M CA 0.376 55.705 55.300 0.048 0.000 1.070 141 M CB 0.213 32.869 32.600 0.093 0.000 1.525 141 M HN -0.047 nan 8.290 nan 0.000 0.517 142 A N 1.433 124.276 122.820 0.039 0.000 2.971 142 A HA -0.121 4.200 4.320 0.000 0.000 0.280 142 A C -0.399 177.209 177.584 0.039 0.000 1.430 142 A CA 0.309 52.366 52.037 0.033 0.000 0.749 142 A CB -2.354 16.661 19.000 0.025 0.000 1.038 142 A HN 0.548 nan 8.150 nan 0.000 0.510 143 L N -1.197 120.056 121.223 0.049 0.000 2.386 143 L HA 0.677 5.017 4.340 0.000 0.000 0.271 143 L C 1.059 177.959 176.870 0.050 0.000 0.993 143 L CA -0.168 54.702 54.840 0.051 0.000 0.819 143 L CB 1.819 43.917 42.059 0.065 0.000 1.294 143 L HN 0.610 nan 8.230 nan 0.000 0.414 144 E N -0.330 119.898 120.200 0.046 0.000 2.467 144 E HA 0.127 4.477 4.350 0.000 0.000 0.213 144 E C -0.432 176.203 176.600 0.059 0.000 0.823 144 E CA -0.318 56.111 56.400 0.049 0.000 1.233 144 E CB 1.090 30.814 29.700 0.041 0.000 1.233 144 E HN 0.402 nan 8.360 nan 0.000 0.585 145 D N 1.855 122.294 120.400 0.065 0.000 2.440 145 D HA 0.305 4.945 4.640 0.000 0.000 0.252 145 D C -0.908 175.471 176.300 0.132 0.000 1.180 145 D CA -0.437 53.629 54.000 0.111 0.000 0.894 145 D CB 1.782 42.632 40.800 0.084 0.000 1.111 145 D HN 0.066 nan 8.370 nan 0.000 0.544 146 V N 1.219 121.192 119.914 0.098 0.000 3.181 146 V HA 0.456 4.576 4.120 0.000 0.000 0.308 146 V C 0.423 176.279 176.094 -0.396 0.000 1.214 146 V CA -0.974 61.288 62.300 -0.063 0.000 1.053 146 V CB 2.288 34.054 31.823 -0.094 0.000 1.069 146 V HN 0.386 nan 8.190 nan 0.000 0.441 147 L N 0.769 121.732 121.223 -0.434 0.000 2.537 147 L HA 0.423 4.763 4.340 0.000 0.000 0.224 147 L C 0.691 177.302 176.870 -0.431 0.000 1.065 147 L CA 0.435 54.892 54.840 -0.639 0.000 0.860 147 L CB 0.258 42.052 42.059 -0.441 0.000 1.086 147 L HN 0.802 nan 8.230 nan 0.000 0.482 148 I N 2.285 122.628 120.570 -0.378 0.000 4.891 148 I HA -0.285 3.885 4.170 0.000 0.000 0.126 148 I C 0.153 176.083 176.117 -0.311 0.000 1.208 148 I CA 0.876 61.906 61.300 -0.451 0.000 2.657 148 I CB -1.707 35.951 38.000 -0.570 0.000 1.997 148 I HN 0.263 nan 8.210 nan 0.000 0.324 149 I N 4.432 124.866 120.570 -0.227 0.000 2.307 149 I HA 0.311 4.481 4.170 0.000 0.000 0.289 149 I C 0.792 176.850 176.117 -0.099 0.000 1.021 149 I CA 0.028 61.245 61.300 -0.138 0.000 1.224 149 I CB 1.485 39.429 38.000 -0.093 0.000 1.376 149 I HN 0.537 nan 8.210 nan 0.000 0.470 150 T N 4.007 118.519 114.554 -0.069 0.000 2.852 150 T HA 0.479 4.829 4.350 0.000 0.000 0.281 150 T C 1.067 175.764 174.700 -0.005 0.000 0.993 150 T CA 0.225 62.311 62.100 -0.024 0.000 0.933 150 T CB 1.386 70.260 68.868 0.011 0.000 1.187 150 T HN 0.770 nan 8.240 nan 0.000 0.559 151 G N 0.211 109.019 108.800 0.013 0.000 2.605 151 G HA2 -0.033 3.928 3.960 0.000 0.000 0.215 151 G HA3 -0.033 3.928 3.960 0.000 0.000 0.215 151 G C 1.010 175.916 174.900 0.009 0.000 1.279 151 G CA 0.626 45.734 45.100 0.013 0.000 0.831 151 G HN 0.632 nan 8.290 nan 0.000 0.560 152 E N -0.156 120.051 120.200 0.012 0.000 2.476 152 E HA 0.263 4.613 4.350 0.000 0.000 0.196 152 E C 0.330 176.930 176.600 0.000 0.000 1.029 152 E CA -0.543 55.860 56.400 0.006 0.000 0.896 152 E CB -0.509 29.197 29.700 0.009 0.000 1.012 152 E HN 0.563 nan 8.360 nan 0.000 0.475 153 L N -0.139 121.087 121.223 0.005 0.000 0.917 153 L HA -0.181 4.159 4.340 0.000 0.000 0.366 153 L C -0.707 176.176 176.870 0.022 0.000 1.004 153 L CA 0.516 55.359 54.840 0.006 0.000 1.219 153 L CB -1.183 40.855 42.059 -0.034 0.000 0.252 153 L HN 0.096 nan 8.230 nan 0.000 0.192 154 D N 1.714 122.146 120.400 0.052 0.000 2.549 154 D HA 0.546 5.186 4.640 0.000 0.000 0.270 154 D C 0.481 176.832 176.300 0.084 0.000 1.181 154 D CA 0.351 54.387 54.000 0.061 0.000 1.070 154 D CB 1.066 41.910 40.800 0.073 0.000 1.154 154 D HN 0.807 nan 8.370 nan 0.000 0.602 155 E N -0.871 119.385 120.200 0.094 0.000 2.162 155 E HA -0.004 4.346 4.350 0.000 0.000 0.193 155 E C 1.465 178.170 176.600 0.176 0.000 0.953 155 E CA 0.562 57.048 56.400 0.143 0.000 0.849 155 E CB -0.167 29.597 29.700 0.106 0.000 0.810 155 E HN 0.392 nan 8.360 nan 0.000 0.470 156 N N 0.974 119.742 118.700 0.113 0.000 2.018 156 N HA -0.215 4.525 4.740 0.000 0.000 0.196 156 N C 1.857 177.429 175.510 0.103 0.000 1.043 156 N CA 1.380 54.482 53.050 0.087 0.000 0.856 156 N CB -0.765 37.757 38.487 0.058 0.000 1.042 156 N HN 0.190 nan 8.380 nan 0.000 0.423 157 L N 0.339 121.639 121.223 0.128 0.000 2.261 157 L HA -0.059 4.281 4.340 0.000 0.000 0.216 157 L C 1.968 178.938 176.870 0.166 0.000 1.114 157 L CA 1.195 56.124 54.840 0.149 0.000 0.777 157 L CB -0.482 41.692 42.059 0.191 0.000 0.910 157 L HN 0.156 nan 8.230 nan 0.000 0.440 158 F N -1.846 118.126 119.950 0.036 0.000 2.270 158 F HA -0.086 4.441 4.527 0.000 0.000 0.295 158 F C 1.836 177.653 175.800 0.028 0.000 1.087 158 F CA 0.712 58.727 58.000 0.025 0.000 1.365 158 F CB 0.117 39.129 39.000 0.020 0.000 1.056 158 F HN 0.035 nan 8.300 nan 0.000 0.506 159 L N 0.811 121.962 121.223 -0.121 0.000 2.156 159 L HA 0.136 4.476 4.340 0.000 0.000 0.208 159 L C 1.688 178.460 176.870 -0.162 0.000 1.095 159 L CA 1.038 55.750 54.840 -0.213 0.000 0.770 159 L CB -1.467 40.563 42.059 -0.048 0.000 0.914 159 L HN 0.157 nan 8.230 nan 0.000 0.439 160 A N -1.926 120.850 122.820 -0.073 0.000 2.327 160 A HA 0.474 4.794 4.320 0.000 0.000 0.255 160 A C 1.508 179.051 177.584 -0.068 0.000 1.099 160 A CA 0.422 52.432 52.037 -0.044 0.000 0.801 160 A CB 0.022 19.029 19.000 0.010 0.000 1.062 160 A HN 0.706 nan 8.150 nan 0.000 0.496 161 A N -0.737 122.065 122.820 -0.030 0.000 4.287 161 A HA -0.305 4.015 4.320 0.000 0.000 0.258 161 A C 1.814 179.367 177.584 -0.051 0.000 0.811 161 A CA 2.267 54.292 52.037 -0.019 0.000 1.245 161 A CB -1.886 17.114 19.000 -0.000 0.000 1.055 161 A HN 1.195 nan 8.150 nan 0.000 0.763 162 R N 0.110 120.523 120.500 -0.144 0.000 2.159 162 R HA -0.080 4.260 4.340 0.000 0.000 0.237 162 R C 1.935 178.200 176.300 -0.059 0.000 1.131 162 R CA 1.969 57.966 56.100 -0.172 0.000 0.982 162 R CB -0.303 29.799 30.300 -0.329 0.000 0.868 162 R HN 0.814 nan 8.270 nan 0.000 0.453 163 N N -0.730 117.949 118.700 -0.034 0.000 2.454 163 N HA 0.009 4.749 4.740 0.000 0.000 0.177 163 N C -0.563 174.977 175.510 0.049 0.000 1.049 163 N CA -0.162 52.892 53.050 0.006 0.000 0.887 163 N CB 0.361 38.844 38.487 -0.006 0.000 1.095 163 N HN -0.007 nan 8.380 nan 0.000 0.446 164 L N 1.814 123.063 121.223 0.043 0.000 2.584 164 L HA -0.074 4.266 4.340 0.000 0.000 0.272 164 L C 1.522 178.467 176.870 0.125 0.000 1.195 164 L CA 0.842 55.728 54.840 0.076 0.000 0.920 164 L CB 0.066 42.156 42.059 0.053 0.000 1.173 164 L HN 0.242 nan 8.230 nan 0.000 0.489 165 H N 3.378 122.476 119.070 0.047 0.000 2.486 165 H HA 0.112 4.668 4.556 0.000 0.000 0.287 165 H C 0.829 176.218 175.328 0.101 0.000 1.010 165 H CA 0.420 56.505 56.048 0.061 0.000 1.324 165 H CB 0.787 30.571 29.762 0.036 0.000 1.446 165 H HN 0.516 nan 8.280 nan 0.000 0.537 166 K N 1.410 121.807 120.400 -0.005 0.000 2.522 166 K HA 0.116 4.436 4.320 0.000 0.000 0.194 166 K C -0.236 176.443 176.600 0.133 0.000 1.026 166 K CA 0.050 56.320 56.287 -0.029 0.000 1.119 166 K CB 0.695 33.214 32.500 0.032 0.000 0.856 166 K HN 0.058 nan 8.250 nan 0.000 0.513 167 V N 0.169 120.161 119.914 0.130 0.000 3.114 167 V HA 0.380 4.500 4.120 0.000 0.000 0.308 167 V C -1.791 174.295 176.094 -0.013 0.000 1.168 167 V CA -0.841 61.499 62.300 0.066 0.000 1.015 167 V CB 2.907 34.738 31.823 0.013 0.000 1.050 167 V HN 0.097 nan 8.190 nan 0.000 0.433 168 D N 1.067 121.312 120.400 -0.258 0.000 2.599 168 D HA 0.696 5.336 4.640 0.000 0.000 0.252 168 D C -1.488 174.671 176.300 -0.235 0.000 1.232 168 D CA 0.137 54.004 54.000 -0.222 0.000 0.819 168 D CB 2.531 43.155 40.800 -0.293 0.000 1.401 168 D HN 0.829 nan 8.370 nan 0.000 0.429 169 V N -0.571 119.291 119.914 -0.088 0.000 2.841 169 V HA 0.960 5.080 4.120 0.000 0.000 0.310 169 V C -0.899 175.182 176.094 -0.022 0.000 1.090 169 V CA -0.669 61.593 62.300 -0.063 0.000 0.930 169 V CB 1.869 33.716 31.823 0.039 0.000 1.014 169 V HN 0.552 nan 8.190 nan 0.000 0.425 170 R N 1.657 122.120 120.500 -0.062 0.000 2.774 170 R HA 0.601 4.941 4.340 0.000 0.000 0.272 170 R C -1.150 175.122 176.300 -0.046 0.000 1.000 170 R CA -0.204 55.867 56.100 -0.047 0.000 0.906 170 R CB 1.807 32.080 30.300 -0.045 0.000 1.227 170 R HN 1.164 nan 8.270 nan 0.000 0.468 171 D N 0.316 120.690 120.400 -0.043 0.000 2.354 171 D HA 0.347 4.987 4.640 0.000 0.000 0.247 171 D C 0.693 176.983 176.300 -0.017 0.000 1.138 171 D CA -0.229 53.753 54.000 -0.030 0.000 0.958 171 D CB 1.329 42.109 40.800 -0.034 0.000 1.144 171 D HN 0.459 nan 8.370 nan 0.000 0.458 172 A N 1.211 124.028 122.820 -0.006 0.000 1.917 172 A HA -0.211 4.109 4.320 0.000 0.000 0.219 172 A C 2.195 179.789 177.584 0.017 0.000 1.182 172 A CA 2.549 54.591 52.037 0.007 0.000 0.633 172 A CB -1.646 17.364 19.000 0.017 0.000 0.819 172 A HN 0.817 nan 8.150 nan 0.000 0.448 173 T N -2.984 111.579 114.554 0.015 0.000 3.035 173 T HA 0.192 4.542 4.350 0.000 0.000 0.268 173 T C 1.697 176.416 174.700 0.031 0.000 1.109 173 T CA 1.340 63.455 62.100 0.025 0.000 1.119 173 T CB -0.469 68.409 68.868 0.016 0.000 0.900 173 T HN 0.403 nan 8.240 nan 0.000 0.503 174 G N 1.872 110.682 108.800 0.017 0.000 2.637 174 G HA2 0.093 4.053 3.960 0.000 0.000 0.215 174 G HA3 0.093 4.053 3.960 0.000 0.000 0.215 174 G C 0.637 175.568 174.900 0.053 0.000 1.289 174 G CA 0.265 45.379 45.100 0.023 0.000 0.816 174 G HN 0.806 nan 8.290 nan 0.000 0.580 175 I N 1.646 122.237 120.570 0.034 0.000 2.982 175 I HA -0.259 3.911 4.170 0.000 0.000 0.126 175 I C -0.746 175.423 176.117 0.087 0.000 0.910 175 I CA 0.890 62.213 61.300 0.038 0.000 2.775 175 I CB -0.195 37.823 38.000 0.029 0.000 0.768 175 I HN 0.705 nan 8.210 nan 0.000 0.350 176 D N 6.992 127.424 120.400 0.054 0.000 2.601 176 D HA 0.589 5.229 4.640 0.000 0.000 0.230 176 D C -2.394 173.873 176.300 -0.055 0.000 1.106 176 D CA -1.586 52.450 54.000 0.061 0.000 0.873 176 D CB 1.962 42.769 40.800 0.012 0.000 1.515 176 D HN 0.084 nan 8.370 nan 0.000 0.468 177 P HA -0.198 nan 4.420 nan 0.000 0.214 177 P C 1.612 178.836 177.300 -0.128 0.000 1.163 177 P CA 0.822 63.860 63.100 -0.103 0.000 0.883 177 P CB 0.076 31.747 31.700 -0.049 0.000 0.788 178 V N 0.323 120.090 119.914 -0.245 0.000 2.223 178 V HA -0.259 3.861 4.120 0.000 0.000 0.244 178 V C 2.405 178.435 176.094 -0.106 0.000 1.045 178 V CA 3.070 65.251 62.300 -0.199 0.000 1.000 178 V CB -1.629 30.013 31.823 -0.302 0.000 0.635 178 V HN 0.275 nan 8.190 nan 0.000 0.445 179 S N -0.173 115.470 115.700 -0.096 0.000 2.423 179 S HA -0.263 4.207 4.470 0.000 0.000 0.238 179 S C 2.023 176.734 174.600 0.185 0.000 1.028 179 S CA 2.324 60.593 58.200 0.116 0.000 1.000 179 S CB -1.025 62.267 63.200 0.152 0.000 0.797 179 S HN 0.628 nan 8.310 nan 0.000 0.487 180 L N 0.245 121.497 121.223 0.049 0.000 2.083 180 L HA 0.011 4.351 4.340 0.000 0.000 0.209 180 L C 2.450 179.359 176.870 0.065 0.000 1.083 180 L CA 1.532 56.398 54.840 0.042 0.000 0.752 180 L CB -0.324 41.728 42.059 -0.013 0.000 0.899 180 L HN 0.392 nan 8.230 nan 0.000 0.433 181 I N -1.168 119.422 120.570 0.033 0.000 2.584 181 I HA -0.126 4.044 4.170 0.000 0.000 0.255 181 I C 2.624 178.741 176.117 0.001 0.000 1.145 181 I CA 0.688 61.996 61.300 0.013 0.000 1.462 181 I CB -0.388 37.610 38.000 -0.003 0.000 1.102 181 I HN 0.126 nan 8.210 nan 0.000 0.433 182 A N 1.196 124.005 122.820 -0.018 0.000 1.978 182 A HA -0.091 4.229 4.320 0.000 0.000 0.220 182 A C 0.767 178.153 177.584 -0.331 0.000 1.170 182 A CA 1.189 53.099 52.037 -0.211 0.000 0.636 182 A CB -0.632 18.149 19.000 -0.365 0.000 0.810 182 A HN 0.282 nan 8.150 nan 0.000 0.448 183 F N -0.339 119.574 119.950 -0.061 0.000 2.422 183 F HA 0.332 4.859 4.527 0.000 0.000 0.333 183 F C 0.969 176.739 175.800 -0.051 0.000 1.095 183 F CA -1.104 56.860 58.000 -0.060 0.000 1.038 183 F CB 0.816 39.778 39.000 -0.065 0.000 1.156 183 F HN -0.019 nan 8.300 nan 0.000 0.483 184 D N 0.824 121.289 120.400 0.108 0.000 2.116 184 D HA -0.137 4.503 4.640 0.000 0.000 0.193 184 D C 0.534 176.864 176.300 0.051 0.000 0.998 184 D CA 1.759 55.789 54.000 0.050 0.000 0.836 184 D CB 0.186 41.007 40.800 0.035 0.000 0.951 184 D HN 0.271 nan 8.370 nan 0.000 0.449 185 K N -0.197 120.243 120.400 0.066 0.000 2.385 185 K HA 0.518 4.838 4.320 0.000 0.000 0.248 185 K C -0.963 175.642 176.600 0.008 0.000 0.955 185 K CA -0.828 55.476 56.287 0.029 0.000 0.816 185 K CB 3.372 35.880 32.500 0.015 0.000 1.250 185 K HN -0.121 nan 8.250 nan 0.000 0.434 186 V N 2.984 122.885 119.914 -0.023 0.000 2.531 186 V HA 0.227 4.347 4.120 0.000 0.000 0.301 186 V C 0.437 176.478 176.094 -0.089 0.000 1.034 186 V CA -0.505 61.747 62.300 -0.080 0.000 0.865 186 V CB 1.584 33.373 31.823 -0.057 0.000 0.995 186 V HN 0.585 nan 8.190 nan 0.000 0.424 187 V N 6.094 125.913 119.914 -0.157 0.000 2.278 187 V HA 0.195 4.315 4.120 0.000 0.000 0.231 187 V C 1.174 177.203 176.094 -0.108 0.000 1.048 187 V CA 1.399 63.605 62.300 -0.156 0.000 1.015 187 V CB -0.420 31.215 31.823 -0.312 0.000 0.652 187 V HN 1.100 nan 8.190 nan 0.000 0.466 188 M N 0.586 120.102 119.600 -0.141 0.000 4.046 188 M HA -0.146 4.334 4.480 0.000 0.000 0.157 188 M C -0.198 176.083 176.300 -0.032 0.000 1.532 188 M CA 0.394 55.652 55.300 -0.070 0.000 1.097 188 M CB -0.617 31.970 32.600 -0.021 0.000 1.346 188 M HN 0.610 nan 8.290 nan 0.000 0.192 189 T N 3.337 117.881 114.554 -0.015 0.000 2.889 189 T HA 0.701 5.051 4.350 0.000 0.000 0.291 189 T C 1.252 175.957 174.700 0.010 0.000 0.995 189 T CA 0.256 62.366 62.100 0.017 0.000 1.092 189 T CB 1.472 70.368 68.868 0.047 0.000 0.954 189 T HN 1.001 nan 8.240 nan 0.000 0.506 190 A N 3.681 126.503 122.820 0.004 0.000 1.940 190 A HA -0.179 4.141 4.320 0.000 0.000 0.221 190 A C 2.010 179.596 177.584 0.004 0.000 1.190 190 A CA 2.626 54.659 52.037 -0.008 0.000 0.647 190 A CB -1.440 17.552 19.000 -0.013 0.000 0.821 190 A HN 1.051 nan 8.150 nan 0.000 0.457 191 D N -0.411 119.997 120.400 0.013 0.000 2.248 191 D HA -0.208 4.432 4.640 0.000 0.000 0.191 191 D C 1.630 177.941 176.300 0.018 0.000 1.013 191 D CA 2.533 56.543 54.000 0.018 0.000 0.883 191 D CB -0.216 40.600 40.800 0.026 0.000 0.915 191 D HN 0.460 nan 8.370 nan 0.000 0.448 192 A N -1.241 121.590 122.820 0.019 0.000 2.192 192 A HA 0.239 4.559 4.320 0.000 0.000 0.208 192 A C 2.376 179.985 177.584 0.041 0.000 1.220 192 A CA 0.495 52.546 52.037 0.024 0.000 0.900 192 A CB 0.059 19.068 19.000 0.016 0.000 0.937 192 A HN 0.139 nan 8.150 nan 0.000 0.487 193 V N 1.232 121.167 119.914 0.036 0.000 2.282 193 V HA -0.330 3.790 4.120 0.000 0.000 0.249 193 V C 2.534 178.669 176.094 0.069 0.000 1.057 193 V CA 2.493 64.828 62.300 0.058 0.000 1.032 193 V CB -0.660 31.150 31.823 -0.021 0.000 0.645 193 V HN 0.677 nan 8.190 nan 0.000 0.447 194 K N -0.532 119.887 120.400 0.032 0.000 2.152 194 K HA -0.245 4.075 4.320 0.000 0.000 0.206 194 K C 2.233 178.862 176.600 0.048 0.000 1.048 194 K CA 1.744 58.051 56.287 0.035 0.000 0.933 194 K CB -0.096 32.414 32.500 0.017 0.000 0.721 194 K HN 0.554 nan 8.250 nan 0.000 0.447 195 Q N -0.047 119.780 119.800 0.045 0.000 2.049 195 Q HA -0.094 4.246 4.340 0.000 0.000 0.198 195 Q C 2.159 178.191 176.000 0.054 0.000 0.971 195 Q CA 1.202 57.031 55.803 0.042 0.000 0.833 195 Q CB 0.090 28.847 28.738 0.032 0.000 0.896 195 Q HN 0.153 nan 8.270 nan 0.000 0.434 196 V N 1.146 121.103 119.914 0.071 0.000 2.407 196 V HA -0.243 3.877 4.120 0.000 0.000 0.248 196 V C 2.154 178.307 176.094 0.098 0.000 1.055 196 V CA 1.810 64.157 62.300 0.078 0.000 1.049 196 V CB -0.365 31.516 31.823 0.096 0.000 0.662 196 V HN 0.328 nan 8.190 nan 0.000 0.455 197 E N 0.635 120.918 120.200 0.139 0.000 2.065 197 E HA -0.299 4.051 4.350 0.000 0.000 0.201 197 E C 2.199 178.853 176.600 0.091 0.000 1.016 197 E CA 2.315 58.807 56.400 0.154 0.000 0.818 197 E CB -0.265 29.508 29.700 0.120 0.000 0.749 197 E HN 0.664 nan 8.360 nan 0.000 0.453 198 E N -1.096 119.143 120.200 0.065 0.000 2.216 198 E HA -0.071 4.279 4.350 0.000 0.000 0.192 198 E C 2.026 178.651 176.600 0.040 0.000 0.988 198 E CA 0.405 56.833 56.400 0.046 0.000 0.834 198 E CB -0.042 29.680 29.700 0.037 0.000 0.772 198 E HN 0.306 nan 8.360 nan 0.000 0.479 199 M N 0.165 119.791 119.600 0.043 0.000 2.084 199 M HA -0.211 4.269 4.480 0.000 0.000 0.259 199 M C 1.722 178.044 176.300 0.037 0.000 1.072 199 M CA 1.359 56.684 55.300 0.041 0.000 1.107 199 M CB 0.004 32.630 32.600 0.045 0.000 1.299 199 M HN 0.188 nan 8.290 nan 0.000 0.413 200 L N 0.172 121.409 121.223 0.024 0.000 2.093 200 L HA 0.039 4.379 4.340 0.000 0.000 0.208 200 L C 1.419 178.297 176.870 0.012 0.000 1.085 200 L CA 1.319 56.162 54.840 0.005 0.000 0.755 200 L CB -2.283 39.750 42.059 -0.044 0.000 0.904 200 L HN 0.588 nan 8.230 nan 0.000 0.435 201 A N 0.000 122.834 122.820 0.024 0.000 2.254 201 A HA 0.000 4.320 4.320 0.000 0.000 0.244 201 A CA 0.000 52.055 52.037 0.029 0.000 0.836 201 A CB 0.000 19.016 19.000 0.026 0.000 0.831 201 A HN 0.000 nan 8.150 nan 0.000 0.486