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 2zf4_1_E DATA FIRST_RESID 5 DATA SEQUENCE EPPLLPARWS SAYVSYWSPM LPDDQLTSGY CWFDYERDIC RIDGLFNPWS DATA SEQUENCE ERDTGYRLWM SEVGNAASGR TWKQKVAYGR EXXXXGEQLC ERPLDDETGP DATA SEQUENCE FAELFLPRDV LRRLGARHIG RRVVLGREAD GWRYQRXXXG PSTLYLDAAS DATA SEQUENCE GTPLRMVTGD XXSRASLRDF PNVSEAEIPD AVFAAK 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.507 176.600 -0.155 0.000 1.382 5 E CA 0.000 56.385 56.400 -0.025 0.000 0.976 5 E CB 0.000 29.664 29.700 -0.059 0.000 0.812 6 P HA 0.239 nan 4.420 nan 0.000 0.269 6 P C -2.406 174.495 177.300 -0.666 0.000 1.209 6 P CA -0.948 61.626 63.100 -0.877 0.000 0.776 6 P CB -0.254 31.017 31.700 -0.715 0.000 0.876 7 P HA 0.149 nan 4.420 nan 0.000 0.274 7 P C -0.545 176.515 177.300 -0.400 0.000 1.237 7 P CA -0.434 62.389 63.100 -0.463 0.000 0.793 7 P CB 0.611 32.075 31.700 -0.393 0.000 0.977 8 L N 2.224 123.280 121.223 -0.277 0.000 2.326 8 L HA 0.223 4.562 4.340 -0.001 0.000 0.278 8 L C 0.132 176.857 176.870 -0.242 0.000 1.092 8 L CA -0.553 54.134 54.840 -0.254 0.000 0.810 8 L CB -0.055 41.892 42.059 -0.186 0.000 1.153 8 L HN 0.196 nan 8.230 nan 0.000 0.439 9 L N 6.723 127.777 121.223 -0.282 0.000 2.483 9 L HA 0.185 4.524 4.340 -0.001 0.000 0.275 9 L C -1.840 174.965 176.870 -0.108 0.000 1.220 9 L CA -0.693 53.999 54.840 -0.246 0.000 0.833 9 L CB -0.498 41.401 42.059 -0.268 0.000 1.102 9 L HN 0.561 nan 8.230 nan 0.000 0.490 10 P HA 0.024 nan 4.420 nan 0.000 0.269 10 P C -0.114 177.388 177.300 0.337 0.000 1.215 10 P CA -0.044 63.126 63.100 0.115 0.000 0.780 10 P CB 0.537 32.305 31.700 0.112 0.000 0.898 11 A N 3.370 126.351 122.820 0.267 0.000 1.948 11 A HA -0.168 4.151 4.320 -0.001 0.000 0.220 11 A C 0.842 178.685 177.584 0.432 0.000 1.177 11 A CA 1.542 53.778 52.037 0.331 0.000 0.636 11 A CB -0.654 18.460 19.000 0.189 0.000 0.815 11 A HN 0.717 nan 8.150 nan 0.000 0.449 12 R N -1.872 118.847 120.500 0.365 0.000 2.566 12 R HA 0.547 4.886 4.340 -0.001 0.000 0.271 12 R C -1.220 175.317 176.300 0.395 0.000 1.071 12 R CA -0.750 55.524 56.100 0.290 0.000 0.915 12 R CB 0.851 31.271 30.300 0.200 0.000 1.228 12 R HN 0.660 nan 8.270 nan 0.000 0.449 13 W N 0.671 122.055 121.300 0.139 0.000 3.296 13 W HA 0.634 5.293 4.660 -0.001 0.000 0.314 13 W C -1.854 174.754 176.519 0.149 0.000 1.238 13 W CA -0.995 56.420 57.345 0.116 0.000 1.193 13 W CB 1.410 30.898 29.460 0.047 0.000 1.383 13 W HN 0.875 nan 8.180 nan 0.000 0.545 14 S N 1.409 117.209 115.700 0.167 0.000 2.536 14 S HA 0.770 5.240 4.470 -0.001 0.000 0.271 14 S C -1.407 173.128 174.600 -0.109 0.000 1.134 14 S CA -0.618 57.492 58.200 -0.149 0.000 0.897 14 S CB 2.217 65.329 63.200 -0.147 0.000 1.094 14 S HN 0.847 nan 8.310 nan 0.000 0.473 15 S N 0.507 115.915 115.700 -0.487 0.000 2.596 15 S HA 0.787 5.256 4.470 -0.001 0.000 0.270 15 S C -0.405 173.609 174.600 -0.976 0.000 1.155 15 S CA -0.257 57.716 58.200 -0.378 0.000 0.827 15 S CB 1.219 64.551 63.200 0.219 0.000 1.130 15 S HN 1.719 nan 8.310 nan 0.000 0.467 16 A N 1.619 124.170 122.820 -0.449 0.000 2.406 16 A HA 0.607 4.926 4.320 -0.001 0.000 0.243 16 A C -0.686 176.934 177.584 0.059 0.000 1.082 16 A CA 0.195 52.134 52.037 -0.163 0.000 0.786 16 A CB -0.307 18.733 19.000 0.066 0.000 1.029 16 A HN 1.343 nan 8.150 nan 0.000 0.495 17 Y N -1.453 118.842 120.300 -0.007 0.000 2.553 17 Y HA 0.708 5.257 4.550 -0.001 0.000 0.347 17 Y C -1.082 174.787 175.900 -0.050 0.000 1.019 17 Y CA -1.594 56.480 58.100 -0.044 0.000 1.032 17 Y CB 1.116 39.576 38.460 -0.001 0.000 1.284 17 Y HN 0.408 nan 8.280 nan 0.000 0.466 18 V N 2.408 122.346 119.914 0.040 0.000 2.531 18 V HA 0.617 4.736 4.120 -0.001 0.000 0.301 18 V C -0.752 175.476 176.094 0.222 0.000 1.034 18 V CA -0.589 61.747 62.300 0.060 0.000 0.865 18 V CB 1.493 33.334 31.823 0.030 0.000 0.995 18 V HN 0.882 nan 8.190 nan 0.000 0.424 19 S N 4.007 119.869 115.700 0.270 0.000 2.532 19 S HA 0.925 5.395 4.470 -0.001 0.000 0.299 19 S C -1.128 173.598 174.600 0.209 0.000 1.105 19 S CA -0.371 57.910 58.200 0.136 0.000 1.018 19 S CB 1.108 64.401 63.200 0.157 0.000 1.021 19 S HN 0.855 nan 8.310 nan 0.000 0.483 20 Y N 1.218 121.405 120.300 -0.189 0.000 2.982 20 Y HA 0.838 5.388 4.550 0.000 0.000 0.312 20 Y C -2.237 173.425 175.900 -0.396 0.000 1.601 20 Y CA -1.796 56.252 58.100 -0.087 0.000 1.092 20 Y CB 0.359 38.824 38.460 0.008 0.000 1.918 20 Y HN 0.572 nan 8.280 nan 0.000 0.425 21 W N 0.097 121.446 121.300 0.081 0.000 3.127 21 W HA 0.690 5.349 4.660 -0.001 0.000 0.330 21 W C -0.924 175.632 176.519 0.062 0.000 1.187 21 W CA -0.793 56.547 57.345 -0.008 0.000 1.198 21 W CB 2.407 31.877 29.460 0.016 0.000 1.408 21 W HN 0.544 nan 8.180 nan 0.000 0.529 22 S N 3.172 119.004 115.700 0.219 0.000 2.707 22 S HA 0.636 5.106 4.470 -0.001 0.000 0.312 22 S C -2.595 172.097 174.600 0.154 0.000 1.116 22 S CA -1.616 56.680 58.200 0.160 0.000 1.078 22 S CB 0.796 64.043 63.200 0.077 0.000 0.997 22 S HN 0.082 nan 8.310 nan 0.000 0.477 23 P HA 0.342 nan 4.420 nan 0.000 0.275 23 P C -0.760 176.635 177.300 0.160 0.000 1.266 23 P CA -0.711 62.460 63.100 0.118 0.000 0.793 23 P CB 0.399 32.141 31.700 0.071 0.000 1.074 24 M N 1.022 120.705 119.600 0.138 0.000 2.069 24 M HA 0.242 4.722 4.480 -0.001 0.000 0.349 24 M C -0.877 175.462 176.300 0.066 0.000 1.194 24 M CA -0.078 55.308 55.300 0.144 0.000 1.081 24 M CB -0.729 31.956 32.600 0.142 0.000 1.500 24 M HN 0.129 nan 8.290 nan 0.000 0.438 25 L N 6.714 127.952 121.223 0.026 0.000 2.439 25 L HA 0.355 4.694 4.340 -0.001 0.000 0.259 25 L C -1.338 175.519 176.870 -0.020 0.000 1.129 25 L CA -1.813 53.015 54.840 -0.020 0.000 0.803 25 L CB 0.176 42.190 42.059 -0.074 0.000 1.161 25 L HN 0.498 nan 8.230 nan 0.000 0.462 26 P HA -0.199 nan 4.420 nan 0.000 0.217 26 P C 0.610 177.897 177.300 -0.021 0.000 1.158 26 P CA 1.456 64.546 63.100 -0.017 0.000 0.887 26 P CB 0.173 31.860 31.700 -0.022 0.000 0.792 27 D N -1.637 118.734 120.400 -0.048 0.000 2.349 27 D HA -0.002 4.637 4.640 -0.001 0.000 0.215 27 D C 0.043 176.307 176.300 -0.060 0.000 1.016 27 D CA 0.463 54.432 54.000 -0.053 0.000 0.870 27 D CB -0.289 40.463 40.800 -0.079 0.000 0.917 27 D HN 0.204 nan 8.370 nan 0.000 0.524 28 D N 1.858 122.214 120.400 -0.073 0.000 2.443 28 D HA 0.066 4.705 4.640 -0.001 0.000 0.239 28 D C 0.667 177.017 176.300 0.083 0.000 1.136 28 D CA 0.481 54.449 54.000 -0.053 0.000 0.879 28 D CB 0.895 41.691 40.800 -0.007 0.000 1.195 28 D HN -0.079 nan 8.370 nan 0.000 0.443 29 Q N 0.922 120.823 119.800 0.168 0.000 2.345 29 Q HA 0.460 4.800 4.340 -0.001 0.000 0.268 29 Q C -0.676 175.473 176.000 0.249 0.000 1.054 29 Q CA -1.028 54.884 55.803 0.182 0.000 0.835 29 Q CB 2.469 31.309 28.738 0.170 0.000 1.339 29 Q HN 0.297 nan 8.270 nan 0.000 0.447 30 L N 1.983 123.308 121.223 0.170 0.000 2.265 30 L HA 0.546 4.885 4.340 -0.001 0.000 0.289 30 L C -0.596 176.341 176.870 0.113 0.000 1.033 30 L CA 0.189 55.118 54.840 0.148 0.000 0.814 30 L CB 1.167 43.253 42.059 0.046 0.000 1.203 30 L HN 0.743 nan 8.230 nan 0.000 0.423 31 T N 0.990 115.622 114.554 0.130 0.000 2.901 31 T HA 0.903 5.252 4.350 -0.001 0.000 0.293 31 T C -0.384 174.321 174.700 0.007 0.000 1.084 31 T CA -0.355 61.798 62.100 0.089 0.000 1.008 31 T CB 1.614 70.568 68.868 0.143 0.000 1.170 31 T HN 0.723 nan 8.240 nan 0.000 0.509 32 S N -0.599 115.042 115.700 -0.097 0.000 2.599 32 S HA 1.006 5.476 4.470 -0.001 0.000 0.287 32 S C -0.031 174.268 174.600 -0.503 0.000 1.105 32 S CA -0.328 57.667 58.200 -0.341 0.000 0.899 32 S CB 1.690 64.772 63.200 -0.197 0.000 1.100 32 S HN 1.665 nan 8.310 nan 0.000 0.482 33 G N -0.165 108.052 108.800 -0.973 0.000 2.588 33 G HA2 0.527 4.487 3.960 -0.001 0.000 0.281 33 G HA3 0.527 4.487 3.960 -0.001 0.000 0.281 33 G C -2.444 172.285 174.900 -0.285 0.000 1.223 33 G CA -0.573 44.223 45.100 -0.507 0.000 0.871 33 G HN 0.775 nan 8.290 nan 0.000 0.492 34 Y N -0.507 119.781 120.300 -0.020 0.000 2.553 34 Y HA 0.591 5.140 4.550 -0.002 0.000 0.347 34 Y C 0.069 175.943 175.900 -0.044 0.000 1.019 34 Y CA -0.744 57.299 58.100 -0.094 0.000 1.032 34 Y CB 2.217 40.496 38.460 -0.301 0.000 1.284 34 Y HN 1.066 nan 8.280 nan 0.000 0.466 35 C N 2.008 120.931 119.300 -0.627 0.000 3.086 35 C HA 0.730 5.189 4.460 -0.001 0.000 0.311 35 C C -1.896 172.733 174.990 -0.602 0.000 1.260 35 C CA -1.022 57.797 59.018 -0.331 0.000 1.426 35 C CB 1.400 29.124 27.740 -0.028 0.000 1.826 35 C HN 0.867 nan 8.230 nan 0.000 0.474 36 W N 1.199 122.321 121.300 -0.297 0.000 2.998 36 W HA 0.622 5.282 4.660 -0.000 0.000 0.335 36 W C -1.811 174.368 176.519 -0.567 0.000 1.110 36 W CA -0.726 56.451 57.345 -0.280 0.000 1.230 36 W CB 2.174 31.550 29.460 -0.140 0.000 1.405 36 W HN 0.644 nan 8.180 nan 0.000 0.493 37 F N 2.091 121.839 119.950 -0.337 0.000 2.612 37 F HA 0.158 4.684 4.527 -0.001 0.000 0.332 37 F C -0.029 175.479 175.800 -0.488 0.000 1.167 37 F CA -0.581 57.071 58.000 -0.580 0.000 0.970 37 F CB 1.358 39.662 39.000 -1.160 0.000 1.234 37 F HN 0.020 nan 8.300 nan 0.000 0.453 38 D N 3.070 123.321 120.400 -0.248 0.000 2.441 38 D HA 0.163 4.802 4.640 -0.001 0.000 0.231 38 D C 0.088 176.253 176.300 -0.226 0.000 1.073 38 D CA -0.184 53.704 54.000 -0.186 0.000 0.850 38 D CB 0.831 41.572 40.800 -0.097 0.000 1.062 38 D HN 0.419 nan 8.370 nan 0.000 0.524 39 Y N 1.449 121.805 120.300 0.094 0.000 2.475 39 Y HA 0.004 4.554 4.550 -0.001 0.000 0.289 39 Y C 2.208 178.126 175.900 0.029 0.000 1.121 39 Y CA 0.177 58.320 58.100 0.072 0.000 1.257 39 Y CB 0.195 38.716 38.460 0.101 0.000 1.026 39 Y HN 0.399 nan 8.280 nan 0.000 0.555 40 E N 0.908 121.198 120.200 0.149 0.000 2.047 40 E HA -0.150 4.200 4.350 -0.001 0.000 0.191 40 E C 2.056 178.672 176.600 0.026 0.000 0.987 40 E CA 1.042 57.491 56.400 0.082 0.000 0.799 40 E CB -0.029 29.713 29.700 0.070 0.000 0.752 40 E HN 0.410 nan 8.360 nan 0.000 0.449 41 R N 0.182 120.668 120.500 -0.025 0.000 2.148 41 R HA -0.092 4.247 4.340 -0.001 0.000 0.223 41 R C 0.211 176.441 176.300 -0.117 0.000 1.088 41 R CA 0.891 56.934 56.100 -0.095 0.000 0.985 41 R CB 0.038 30.232 30.300 -0.178 0.000 0.880 41 R HN 0.054 nan 8.270 nan 0.000 0.451 42 D N -0.305 120.042 120.400 -0.088 0.000 2.798 42 D HA -0.155 4.484 4.640 -0.001 0.000 0.237 42 D C -1.046 175.177 176.300 -0.129 0.000 1.092 42 D CA 0.624 54.606 54.000 -0.029 0.000 0.727 42 D CB -1.138 39.668 40.800 0.010 0.000 1.087 42 D HN 0.281 nan 8.370 nan 0.000 0.437 43 I N 0.036 120.420 120.570 -0.310 0.000 2.841 43 I HA 0.606 4.775 4.170 -0.001 0.000 0.298 43 I C -0.785 174.962 176.117 -0.617 0.000 1.304 43 I CA -0.497 60.488 61.300 -0.525 0.000 1.019 43 I CB 1.660 39.164 38.000 -0.826 0.000 1.282 43 I HN 0.422 nan 8.210 nan 0.000 0.432 44 C N 5.339 124.380 119.300 -0.431 0.000 3.090 44 C HA 0.815 5.274 4.460 -0.001 0.000 0.305 44 C C -1.074 173.888 174.990 -0.047 0.000 1.292 44 C CA -0.752 58.060 59.018 -0.343 0.000 1.482 44 C CB 2.116 29.480 27.740 -0.626 0.000 1.897 44 C HN 0.993 nan 8.230 nan 0.000 0.469 45 R N 1.675 122.217 120.500 0.070 0.000 2.673 45 R HA 0.796 5.135 4.340 -0.001 0.000 0.281 45 R C -1.847 174.599 176.300 0.244 0.000 0.991 45 R CA -0.615 55.610 56.100 0.209 0.000 0.896 45 R CB 1.656 32.080 30.300 0.206 0.000 1.201 45 R HN 0.956 nan 8.270 nan 0.000 0.457 46 I N 2.677 123.381 120.570 0.224 0.000 2.499 46 I HA 0.301 4.470 4.170 -0.001 0.000 0.288 46 I C -1.198 175.051 176.117 0.220 0.000 1.048 46 I CA -0.918 60.501 61.300 0.198 0.000 1.062 46 I CB 2.397 40.398 38.000 0.002 0.000 1.238 46 I HN 0.407 nan 8.210 nan 0.000 0.426 47 D N 4.545 125.156 120.400 0.353 0.000 2.408 47 D HA 0.766 5.406 4.640 -0.001 0.000 0.243 47 D C -0.070 176.424 176.300 0.322 0.000 1.075 47 D CA 0.090 54.265 54.000 0.292 0.000 0.832 47 D CB 2.221 43.349 40.800 0.547 0.000 1.162 47 D HN 0.867 nan 8.370 nan 0.000 0.515 48 G N 0.719 109.564 108.800 0.075 0.000 2.325 48 G HA2 0.272 4.231 3.960 -0.001 0.000 0.297 48 G HA3 0.272 4.231 3.960 -0.001 0.000 0.297 48 G C -1.634 173.321 174.900 0.092 0.000 1.448 48 G CA -1.030 44.204 45.100 0.223 0.000 0.838 48 G HN 0.270 nan 8.290 nan 0.000 0.579 49 L N 0.977 122.363 121.223 0.271 0.000 2.584 49 L HA 0.270 4.610 4.340 -0.001 0.000 0.272 49 L C 0.603 177.597 176.870 0.208 0.000 1.195 49 L CA -0.213 54.772 54.840 0.242 0.000 0.920 49 L CB -0.368 41.828 42.059 0.227 0.000 1.173 49 L HN 0.456 nan 8.230 nan 0.000 0.489 50 F N 5.149 125.113 119.950 0.024 0.000 2.543 50 F HA 0.119 4.645 4.527 -0.001 0.000 0.375 50 F C 0.732 176.657 175.800 0.209 0.000 1.075 50 F CA 0.360 58.394 58.000 0.058 0.000 1.225 50 F CB 0.228 39.201 39.000 -0.044 0.000 1.099 50 F HN 0.538 nan 8.300 nan 0.000 0.561 51 N N 7.533 125.987 118.700 -0.410 0.000 2.399 51 N HA 0.412 5.151 4.740 -0.001 0.000 0.284 51 N C -2.950 172.389 175.510 -0.285 0.000 1.025 51 N CA -1.829 51.152 53.050 -0.115 0.000 0.885 51 N CB 1.821 40.341 38.487 0.055 0.000 1.339 51 N HN 0.255 nan 8.380 nan 0.000 0.487 52 P HA 0.336 nan 4.420 nan 0.000 0.286 52 P C -0.954 176.567 177.300 0.368 0.000 1.261 52 P CA -0.498 62.722 63.100 0.200 0.000 0.821 52 P CB 1.185 32.946 31.700 0.100 0.000 1.013 53 W N 2.398 123.781 121.300 0.139 0.000 2.934 53 W HA 0.213 4.873 4.660 -0.001 0.000 0.333 53 W C -1.170 175.376 176.519 0.045 0.000 1.035 53 W CA -0.605 56.839 57.345 0.165 0.000 1.256 53 W CB 2.173 31.787 29.460 0.256 0.000 1.306 53 W HN 0.324 nan 8.180 nan 0.000 0.430 54 S N 3.329 118.791 115.700 -0.397 0.000 2.443 54 S HA -0.020 4.449 4.470 -0.001 0.000 0.284 54 S C 1.072 175.486 174.600 -0.309 0.000 1.206 54 S CA 0.481 58.502 58.200 -0.298 0.000 1.074 54 S CB 0.922 63.932 63.200 -0.316 0.000 0.963 54 S HN 0.691 nan 8.310 nan 0.000 0.501 55 E N 4.542 124.705 120.200 -0.062 0.000 2.072 55 E HA -0.144 4.205 4.350 -0.001 0.000 0.190 55 E C 2.097 178.671 176.600 -0.044 0.000 0.982 55 E CA 0.669 57.076 56.400 0.011 0.000 0.803 55 E CB -0.052 29.714 29.700 0.110 0.000 0.755 55 E HN 0.802 nan 8.360 nan 0.000 0.453 56 R N 0.320 120.787 120.500 -0.055 0.000 2.117 56 R HA -0.178 4.162 4.340 -0.001 0.000 0.243 56 R C 1.468 177.718 176.300 -0.084 0.000 1.143 56 R CA 2.130 58.197 56.100 -0.054 0.000 0.968 56 R CB 0.017 30.284 30.300 -0.056 0.000 0.863 56 R HN 0.200 nan 8.270 nan 0.000 0.444 57 D N -1.405 118.903 120.400 -0.153 0.000 2.183 57 D HA -0.081 4.559 4.640 -0.001 0.000 0.205 57 D C 1.795 177.986 176.300 -0.180 0.000 0.962 57 D CA 1.868 55.763 54.000 -0.176 0.000 0.849 57 D CB -0.023 40.629 40.800 -0.247 0.000 0.978 57 D HN 0.432 nan 8.370 nan 0.000 0.488 58 T N -3.757 110.641 114.554 -0.258 0.000 3.037 58 T HA 0.337 4.686 4.350 -0.001 0.000 0.252 58 T C 1.730 176.394 174.700 -0.060 0.000 1.073 58 T CA 0.880 62.823 62.100 -0.262 0.000 1.091 58 T CB 0.741 69.245 68.868 -0.606 0.000 0.935 58 T HN 0.181 nan 8.240 nan 0.000 0.488 59 G N 1.130 109.929 108.800 -0.002 0.000 2.176 59 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.253 59 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.253 59 G C -0.016 175.057 174.900 0.288 0.000 0.979 59 G CA 0.479 45.669 45.100 0.150 0.000 0.641 59 G HN 1.137 nan 8.290 nan 0.000 0.530 60 Y N -1.935 118.503 120.300 0.231 0.000 2.725 60 Y HA 0.822 5.371 4.550 -0.001 0.000 0.333 60 Y C -0.417 175.741 175.900 0.431 0.000 1.242 60 Y CA -2.001 56.264 58.100 0.275 0.000 1.059 60 Y CB 0.617 39.206 38.460 0.216 0.000 1.306 60 Y HN 0.155 nan 8.280 nan 0.000 0.454 61 R N 1.441 122.275 120.500 0.556 0.000 2.589 61 R HA 0.630 4.969 4.340 -0.001 0.000 0.293 61 R C -1.780 174.723 176.300 0.338 0.000 0.963 61 R CA -1.126 55.236 56.100 0.436 0.000 0.905 61 R CB 2.569 33.082 30.300 0.355 0.000 1.144 61 R HN 0.730 nan 8.270 nan 0.000 0.459 62 L N 2.716 123.850 121.223 -0.148 0.000 2.282 62 L HA 0.382 4.721 4.340 -0.001 0.000 0.288 62 L C -1.135 175.761 176.870 0.044 0.000 1.033 62 L CA -0.431 54.254 54.840 -0.259 0.000 0.807 62 L CB 0.910 42.261 42.059 -1.180 0.000 1.209 62 L HN 0.667 nan 8.230 nan 0.000 0.423 63 W N 7.611 128.944 121.300 0.055 0.000 2.417 63 W HA 0.628 5.287 4.660 -0.001 0.000 0.317 63 W C -0.882 175.644 176.519 0.010 0.000 1.121 63 W CA -0.772 56.633 57.345 0.100 0.000 1.208 63 W CB 1.152 30.740 29.460 0.214 0.000 1.253 63 W HN 0.612 nan 8.180 nan 0.000 0.533 64 M N 5.856 124.797 119.600 -1.098 0.000 2.501 64 M HA 0.406 4.885 4.480 -0.001 0.000 0.293 64 M C -1.393 174.086 176.300 -1.369 0.000 1.192 64 M CA -0.459 54.208 55.300 -1.055 0.000 0.886 64 M CB 2.175 34.464 32.600 -0.518 0.000 1.710 64 M HN 0.334 nan 8.290 nan 0.000 0.457 65 S N 2.703 117.784 115.700 -1.031 0.000 2.478 65 S HA 0.467 4.937 4.470 -0.001 0.000 0.312 65 S C -1.372 173.073 174.600 -0.258 0.000 1.094 65 S CA -0.520 57.413 58.200 -0.446 0.000 1.081 65 S CB 1.123 64.268 63.200 -0.092 0.000 1.007 65 S HN 0.802 nan 8.310 nan 0.000 0.475 66 E N 3.898 124.060 120.200 -0.063 0.000 2.199 66 E HA 0.561 4.910 4.350 -0.001 0.000 0.265 66 E C -1.597 175.074 176.600 0.118 0.000 0.882 66 E CA -0.770 55.633 56.400 0.004 0.000 0.759 66 E CB 1.545 31.285 29.700 0.066 0.000 1.148 66 E HN 0.453 nan 8.360 nan 0.000 0.412 67 V N 4.001 124.015 119.914 0.166 0.000 2.313 67 V HA 0.502 4.621 4.120 -0.001 0.000 0.278 67 V C 0.323 176.300 176.094 -0.194 0.000 1.017 67 V CA -0.494 61.858 62.300 0.087 0.000 0.823 67 V CB 1.373 33.317 31.823 0.203 0.000 1.010 67 V HN 0.752 nan 8.190 nan 0.000 0.443 68 G N 3.213 111.683 108.800 -0.551 0.000 2.377 68 G HA2 0.325 4.284 3.960 -0.001 0.000 0.316 68 G HA3 0.325 4.284 3.960 -0.001 0.000 0.316 68 G C -0.375 173.956 174.900 -0.949 0.000 1.115 68 G CA -0.420 43.783 45.100 -1.496 0.000 0.952 68 G HN 0.526 nan 8.290 nan 0.000 0.441 69 N N 2.202 120.584 118.700 -0.529 0.000 2.485 69 N HA 0.365 5.105 4.740 -0.001 0.000 0.243 69 N C 0.916 176.467 175.510 0.069 0.000 0.987 69 N CA -0.329 52.607 53.050 -0.190 0.000 0.940 69 N CB 1.730 40.129 38.487 -0.146 0.000 1.122 69 N HN 0.338 nan 8.380 nan 0.000 0.509 70 A N 3.244 126.169 122.820 0.176 0.000 2.123 70 A HA 0.198 4.517 4.320 -0.001 0.000 0.214 70 A C 1.902 179.531 177.584 0.075 0.000 1.152 70 A CA 1.029 53.187 52.037 0.202 0.000 0.728 70 A CB -0.222 18.885 19.000 0.179 0.000 0.814 70 A HN 0.678 nan 8.150 nan 0.000 0.464 71 A N 0.564 123.401 122.820 0.028 0.000 1.873 71 A HA -0.081 4.238 4.320 -0.001 0.000 0.215 71 A C 2.471 180.059 177.584 0.006 0.000 1.186 71 A CA 2.164 54.204 52.037 0.004 0.000 0.616 71 A CB -0.806 18.180 19.000 -0.023 0.000 0.823 71 A HN 0.952 nan 8.150 nan 0.000 0.442 72 S N -1.850 113.851 115.700 0.002 0.000 2.496 72 S HA 0.346 4.816 4.470 -0.001 0.000 0.224 72 S C 1.437 176.055 174.600 0.030 0.000 0.996 72 S CA 1.166 59.370 58.200 0.006 0.000 0.927 72 S CB -0.368 62.826 63.200 -0.010 0.000 0.774 72 S HN 2.010 nan 8.310 nan 0.000 0.524 73 G N 1.539 110.376 108.800 0.062 0.000 2.160 73 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.244 73 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.244 73 G C -0.121 174.850 174.900 0.120 0.000 1.022 73 G CA -0.022 45.135 45.100 0.095 0.000 0.741 73 G HN 0.532 nan 8.290 nan 0.000 0.508 74 R N -0.566 119.996 120.500 0.102 0.000 2.750 74 R HA 0.775 5.115 4.340 -0.001 0.000 0.281 74 R C -0.479 175.829 176.300 0.013 0.000 0.972 74 R CA -0.403 55.745 56.100 0.080 0.000 0.912 74 R CB 1.589 31.916 30.300 0.044 0.000 1.187 74 R HN 0.209 nan 8.270 nan 0.000 0.464 75 T N 0.567 115.138 114.554 0.029 0.000 2.912 75 T HA 0.595 4.944 4.350 -0.001 0.000 0.288 75 T C -1.610 173.142 174.700 0.087 0.000 1.030 75 T CA -0.534 61.522 62.100 -0.072 0.000 1.020 75 T CB 0.973 69.791 68.868 -0.084 0.000 1.056 75 T HN 0.535 nan 8.240 nan 0.000 0.480 76 W N 4.294 125.519 121.300 -0.124 0.000 2.781 76 W HA 0.649 5.308 4.660 -0.001 0.000 0.333 76 W C -1.415 175.065 176.519 -0.066 0.000 1.047 76 W CA -0.730 56.571 57.345 -0.073 0.000 1.236 76 W CB 1.040 30.460 29.460 -0.066 0.000 1.394 76 W HN 0.564 nan 8.180 nan 0.000 0.466 77 K N 4.674 124.641 120.400 -0.720 0.000 2.292 77 K HA 0.285 4.605 4.320 -0.001 0.000 0.257 77 K C -0.747 175.154 176.600 -1.164 0.000 0.940 77 K CA -0.930 54.880 56.287 -0.794 0.000 0.811 77 K CB 2.326 34.578 32.500 -0.413 0.000 1.120 77 K HN 0.457 nan 8.250 nan 0.000 0.428 78 Q N 2.924 122.039 119.800 -1.141 0.000 2.271 78 Q HA 0.286 4.626 4.340 -0.001 0.000 0.258 78 Q C -1.242 174.547 176.000 -0.352 0.000 0.936 78 Q CA -0.500 54.903 55.803 -0.666 0.000 0.909 78 Q CB 1.099 29.607 28.738 -0.384 0.000 1.253 78 Q HN 0.451 nan 8.270 nan 0.000 0.440 79 K N 2.165 122.466 120.400 -0.166 0.000 2.468 79 K HA 0.594 4.913 4.320 -0.001 0.000 0.252 79 K C -1.583 175.039 176.600 0.037 0.000 0.932 79 K CA -0.719 55.505 56.287 -0.104 0.000 0.794 79 K CB 2.414 34.800 32.500 -0.190 0.000 1.241 79 K HN 0.337 nan 8.250 nan 0.000 0.428 80 V N 1.397 121.396 119.914 0.141 0.000 2.686 80 V HA 0.572 4.691 4.120 -0.001 0.000 0.306 80 V C -0.785 175.241 176.094 -0.112 0.000 1.065 80 V CA -1.046 61.258 62.300 0.006 0.000 0.894 80 V CB 1.780 33.639 31.823 0.059 0.000 1.004 80 V HN 0.911 nan 8.190 nan 0.000 0.424 81 A N 3.864 126.475 122.820 -0.348 0.000 2.290 81 A HA 0.806 5.126 4.320 -0.001 0.000 0.310 81 A C -1.295 176.011 177.584 -0.464 0.000 1.202 81 A CA -0.268 51.523 52.037 -0.410 0.000 0.837 81 A CB 0.329 18.776 19.000 -0.921 0.000 1.139 81 A HN 0.773 nan 8.150 nan 0.000 0.509 82 Y N 1.384 121.749 120.300 0.107 0.000 2.388 82 Y HA 0.518 5.067 4.550 -0.000 0.000 0.328 82 Y C 0.895 176.911 175.900 0.195 0.000 0.963 82 Y CA -0.104 58.067 58.100 0.120 0.000 1.240 82 Y CB 2.097 40.629 38.460 0.120 0.000 1.118 82 Y HN 0.805 nan 8.280 nan 0.000 0.484 83 G N 3.568 112.506 108.800 0.229 0.000 2.530 83 G HA2 0.530 4.490 3.960 -0.001 0.000 0.316 83 G HA3 0.530 4.490 3.960 -0.001 0.000 0.316 83 G C -0.890 174.110 174.900 0.168 0.000 1.298 83 G CA -1.029 44.210 45.100 0.232 0.000 0.948 83 G HN 0.529 nan 8.290 nan 0.000 0.486 84 R N 0.994 121.590 120.500 0.160 0.000 2.590 84 R HA 0.412 4.751 4.340 -0.001 0.000 0.274 84 R C -0.034 176.320 176.300 0.089 0.000 1.061 84 R CA 0.477 56.646 56.100 0.114 0.000 1.081 84 R CB 0.741 31.102 30.300 0.102 0.000 0.984 84 R HN 0.715 nan 8.270 nan 0.000 0.448 91 E N 0.238 120.452 120.200 0.023 0.000 2.191 91 E HA 0.608 4.958 4.350 -0.001 0.000 0.278 91 E C -0.669 175.951 176.600 0.034 0.000 0.972 91 E CA -0.256 56.161 56.400 0.029 0.000 0.804 91 E CB 1.239 30.958 29.700 0.031 0.000 1.110 91 E HN 0.402 nan 8.360 nan 0.000 0.394 92 Q N 2.207 122.032 119.800 0.041 0.000 2.528 92 Q HA 0.466 4.805 4.340 -0.001 0.000 0.289 92 Q C -0.985 175.055 176.000 0.067 0.000 1.091 92 Q CA -0.993 54.839 55.803 0.048 0.000 0.797 92 Q CB 1.973 30.735 28.738 0.041 0.000 1.466 92 Q HN 0.480 nan 8.270 nan 0.000 0.436 93 L N 0.978 122.251 121.223 0.083 0.000 2.275 93 L HA 0.413 4.752 4.340 -0.001 0.000 0.288 93 L C -0.900 176.045 176.870 0.126 0.000 1.046 93 L CA -0.668 54.249 54.840 0.128 0.000 0.805 93 L CB 0.986 43.145 42.059 0.166 0.000 1.193 93 L HN 0.592 nan 8.230 nan 0.000 0.426 94 C N 3.040 122.403 119.300 0.105 0.000 2.255 94 C HA 0.241 4.700 4.460 -0.001 0.000 0.326 94 C C 0.499 175.482 174.990 -0.011 0.000 1.258 94 C CA -0.810 58.236 59.018 0.047 0.000 1.676 94 C CB 0.525 28.279 27.740 0.024 0.000 2.314 94 C HN 0.606 nan 8.230 nan 0.000 0.509 95 E N 4.667 124.832 120.200 -0.059 0.000 2.229 95 E HA 0.323 4.673 4.350 -0.001 0.000 0.283 95 E C -0.337 176.110 176.600 -0.256 0.000 1.030 95 E CA -0.095 56.134 56.400 -0.286 0.000 0.836 95 E CB 0.623 30.210 29.700 -0.187 0.000 1.068 95 E HN 0.859 nan 8.360 nan 0.000 0.401 96 R N 3.847 124.140 120.500 -0.344 0.000 2.514 96 R HA 0.527 4.866 4.340 -0.001 0.000 0.296 96 R C -2.757 173.385 176.300 -0.265 0.000 1.012 96 R CA -1.915 54.035 56.100 -0.251 0.000 0.897 96 R CB 1.911 32.087 30.300 -0.205 0.000 1.184 96 R HN 0.208 nan 8.270 nan 0.000 0.440 97 P HA 0.175 nan 4.420 nan 0.000 0.278 97 P C -0.928 176.299 177.300 -0.122 0.000 1.238 97 P CA -0.500 62.519 63.100 -0.134 0.000 0.794 97 P CB 0.985 32.637 31.700 -0.081 0.000 0.955 98 L N 2.193 123.353 121.223 -0.105 0.000 2.286 98 L HA 0.427 4.766 4.340 -0.001 0.000 0.265 98 L C 0.305 177.134 176.870 -0.068 0.000 1.012 98 L CA -0.563 54.218 54.840 -0.099 0.000 0.818 98 L CB 0.342 42.327 42.059 -0.125 0.000 1.337 98 L HN 0.316 nan 8.230 nan 0.000 0.438 99 D N -0.058 120.307 120.400 -0.058 0.000 2.372 99 D HA 0.184 4.823 4.640 -0.001 0.000 0.243 99 D C -0.792 175.460 176.300 -0.079 0.000 1.121 99 D CA -0.155 53.819 54.000 -0.042 0.000 0.898 99 D CB 0.421 41.207 40.800 -0.024 0.000 1.202 99 D HN 0.329 nan 8.370 nan 0.000 0.428 100 D N 1.478 121.841 120.400 -0.062 0.000 2.455 100 D HA 0.021 4.661 4.640 -0.001 0.000 0.241 100 D C -0.005 176.215 176.300 -0.133 0.000 1.138 100 D CA 0.344 54.252 54.000 -0.153 0.000 0.877 100 D CB 0.614 41.427 40.800 0.022 0.000 1.187 100 D HN 0.348 nan 8.370 nan 0.000 0.451 101 E N 0.936 120.994 120.200 -0.237 0.000 2.166 101 E HA 0.381 4.731 4.350 -0.001 0.000 0.275 101 E C -0.828 175.714 176.600 -0.098 0.000 0.941 101 E CA -0.691 55.629 56.400 -0.133 0.000 0.784 101 E CB 0.931 30.550 29.700 -0.135 0.000 1.115 101 E HN 0.463 nan 8.360 nan 0.000 0.399 102 T N 0.739 115.296 114.554 0.005 0.000 2.932 102 T HA 0.897 5.246 4.350 -0.001 0.000 0.289 102 T C 0.192 174.923 174.700 0.051 0.000 1.039 102 T CA -0.401 61.735 62.100 0.060 0.000 1.024 102 T CB 1.916 70.852 68.868 0.113 0.000 1.090 102 T HN 0.575 nan 8.240 nan 0.000 0.496 103 G N 0.742 109.584 108.800 0.070 0.000 2.488 103 G HA2 0.653 4.612 3.960 -0.001 0.000 0.301 103 G HA3 0.653 4.612 3.960 -0.001 0.000 0.301 103 G C -3.374 171.585 174.900 0.099 0.000 1.339 103 G CA -1.105 44.040 45.100 0.074 0.000 0.803 103 G HN 0.722 nan 8.290 nan 0.000 0.482 104 P HA 0.537 nan 4.420 nan 0.000 0.274 104 P C -1.463 175.951 177.300 0.191 0.000 1.246 104 P CA -0.268 62.898 63.100 0.111 0.000 0.795 104 P CB 1.231 32.970 31.700 0.065 0.000 1.006 105 F N 0.403 120.339 119.950 -0.023 0.000 2.831 105 F HA 0.501 5.027 4.527 -0.001 0.000 0.346 105 F C 0.596 176.362 175.800 -0.057 0.000 1.224 105 F CA -0.576 57.390 58.000 -0.057 0.000 1.048 105 F CB 1.073 40.025 39.000 -0.080 0.000 1.339 105 F HN 0.381 nan 8.300 nan 0.000 0.514 106 A N 3.981 126.578 122.820 -0.372 0.000 1.898 106 A HA 0.137 4.457 4.320 -0.001 0.000 0.214 106 A C 0.313 177.710 177.584 -0.311 0.000 1.183 106 A CA 1.229 53.114 52.037 -0.253 0.000 0.622 106 A CB -0.188 18.698 19.000 -0.189 0.000 0.824 106 A HN 0.676 nan 8.150 nan 0.000 0.444 107 E N -0.724 119.104 120.200 -0.620 0.000 2.335 107 E HA 0.487 4.837 4.350 -0.001 0.000 0.280 107 E C -1.620 174.653 176.600 -0.544 0.000 0.918 107 E CA -1.129 55.037 56.400 -0.390 0.000 0.765 107 E CB 0.703 30.270 29.700 -0.222 0.000 1.218 107 E HN -0.062 nan 8.360 nan 0.000 0.425 108 L N 2.258 123.459 121.223 -0.037 0.000 2.543 108 L HA 0.001 4.341 4.340 -0.001 0.000 0.285 108 L C 1.081 178.095 176.870 0.240 0.000 1.236 108 L CA 0.517 55.507 54.840 0.250 0.000 0.871 108 L CB -0.625 41.706 42.059 0.455 0.000 1.121 108 L HN 0.701 nan 8.230 nan 0.000 0.501 109 F N 2.331 122.611 119.950 0.550 0.000 2.236 109 F HA -0.139 4.388 4.527 -0.001 0.000 0.302 109 F C 1.081 177.065 175.800 0.307 0.000 1.073 109 F CA 0.882 59.133 58.000 0.418 0.000 1.336 109 F CB -0.182 39.119 39.000 0.502 0.000 1.040 109 F HN 0.210 nan 8.300 nan 0.000 0.507 110 L N 0.772 122.277 121.223 0.471 0.000 2.490 110 L HA 0.475 4.815 4.340 -0.001 0.000 0.256 110 L C -2.626 174.369 176.870 0.209 0.000 1.089 110 L CA -2.463 52.503 54.840 0.210 0.000 0.916 110 L CB 0.434 42.512 42.059 0.032 0.000 1.188 110 L HN -0.308 nan 8.230 nan 0.000 0.476 111 P HA 0.096 nan 4.420 nan 0.000 0.266 111 P C 0.562 177.741 177.300 -0.201 0.000 1.193 111 P CA 0.085 63.206 63.100 0.036 0.000 0.770 111 P CB 0.645 32.318 31.700 -0.045 0.000 0.836 112 R N 2.552 122.719 120.500 -0.554 0.000 2.120 112 R HA -0.141 4.198 4.340 -0.001 0.000 0.234 112 R C 0.883 176.905 176.300 -0.464 0.000 1.123 112 R CA 1.747 57.312 56.100 -0.891 0.000 0.975 112 R CB -0.226 29.318 30.300 -1.259 0.000 0.866 112 R HN 0.565 nan 8.270 nan 0.000 0.446 113 D N 0.078 120.277 120.400 -0.336 0.000 2.358 113 D HA -0.070 4.570 4.640 -0.001 0.000 0.224 113 D C 1.478 177.608 176.300 -0.284 0.000 1.123 113 D CA -0.031 53.805 54.000 -0.274 0.000 0.833 113 D CB 0.154 40.832 40.800 -0.204 0.000 0.946 113 D HN 0.055 nan 8.370 nan 0.000 0.505 114 V N 0.293 120.016 119.914 -0.318 0.000 2.324 114 V HA -0.294 3.826 4.120 -0.001 0.000 0.250 114 V C 2.001 177.765 176.094 -0.550 0.000 1.060 114 V CA 1.536 63.596 62.300 -0.399 0.000 1.042 114 V CB -0.259 31.325 31.823 -0.398 0.000 0.650 114 V HN 0.171 nan 8.190 nan 0.000 0.450 115 L N -0.252 120.664 121.223 -0.512 0.000 2.109 115 L HA -0.019 4.321 4.340 -0.001 0.000 0.207 115 L C 2.612 179.293 176.870 -0.316 0.000 1.086 115 L CA 1.792 56.358 54.840 -0.456 0.000 0.760 115 L CB -1.237 40.522 42.059 -0.499 0.000 0.910 115 L HN 0.300 nan 8.230 nan 0.000 0.437 116 R N -1.033 119.291 120.500 -0.294 0.000 2.073 116 R HA -0.087 4.253 4.340 -0.001 0.000 0.229 116 R C 2.340 178.547 176.300 -0.155 0.000 1.120 116 R CA 0.860 56.834 56.100 -0.210 0.000 0.967 116 R CB -0.255 29.925 30.300 -0.200 0.000 0.862 116 R HN 0.256 nan 8.270 nan 0.000 0.436 117 R N 1.143 121.542 120.500 -0.168 0.000 2.070 117 R HA -0.065 4.274 4.340 -0.001 0.000 0.233 117 R C 0.883 177.130 176.300 -0.088 0.000 1.137 117 R CA 1.250 57.277 56.100 -0.121 0.000 0.945 117 R CB -0.098 30.124 30.300 -0.130 0.000 0.845 117 R HN 0.137 nan 8.270 nan 0.000 0.430 118 L N 1.457 122.617 121.223 -0.105 0.000 2.990 118 L HA 0.316 4.656 4.340 -0.001 0.000 0.231 118 L C 0.256 177.126 176.870 -0.000 0.000 1.341 118 L CA -0.376 54.444 54.840 -0.033 0.000 1.208 118 L CB 0.394 42.457 42.059 0.006 0.000 1.571 118 L HN 0.311 nan 8.230 nan 0.000 0.453 119 G N 1.644 110.434 108.800 -0.016 0.000 2.232 119 G HA2 -0.113 3.846 3.960 -0.001 0.000 0.240 119 G HA3 -0.113 3.846 3.960 -0.001 0.000 0.240 119 G C 0.541 175.485 174.900 0.073 0.000 0.424 119 G CA 0.520 45.629 45.100 0.014 0.000 1.047 119 G HN 0.661 nan 8.290 nan 0.000 0.442 120 A N 3.280 126.150 122.820 0.084 0.000 2.302 120 A HA 0.852 5.172 4.320 -0.001 0.000 0.285 120 A C 0.779 178.580 177.584 0.361 0.000 1.105 120 A CA -0.398 51.774 52.037 0.226 0.000 0.816 120 A CB 0.589 19.722 19.000 0.222 0.000 1.067 120 A HN 1.153 nan 8.150 nan 0.000 0.489 121 R N 1.622 122.328 120.500 0.342 0.000 2.562 121 R HA 0.383 4.722 4.340 -0.001 0.000 0.298 121 R C -0.578 175.740 176.300 0.031 0.000 0.961 121 R CA -0.661 55.583 56.100 0.240 0.000 0.881 121 R CB 1.003 31.361 30.300 0.097 0.000 1.159 121 R HN 0.829 nan 8.270 nan 0.000 0.450 122 H N 5.150 123.962 119.070 -0.430 0.000 3.160 122 H HA 0.073 4.628 4.556 -0.001 0.000 0.257 122 H C 0.808 175.845 175.328 -0.485 0.000 1.140 122 H CA -0.017 55.440 56.048 -0.985 0.000 1.492 122 H CB 0.647 29.747 29.762 -1.103 0.000 1.529 122 H HN 0.777 nan 8.280 nan 0.000 0.490 123 I N 2.115 122.282 120.570 -0.672 0.000 3.564 123 I HA 0.307 4.477 4.170 -0.001 0.000 0.294 123 I C 0.977 176.823 176.117 -0.453 0.000 1.289 123 I CA 0.414 61.462 61.300 -0.420 0.000 1.325 123 I CB 0.324 38.162 38.000 -0.270 0.000 1.039 123 I HN 0.671 nan 8.210 nan 0.000 0.474 124 G N 1.038 109.327 108.800 -0.850 0.000 2.353 124 G HA2 -0.022 3.937 3.960 -0.001 0.000 0.615 124 G HA3 -0.022 3.937 3.960 -0.001 0.000 0.615 124 G C -0.996 173.677 174.900 -0.379 0.000 1.280 124 G CA -1.056 43.730 45.100 -0.523 0.000 1.000 124 G HN 0.231 nan 8.290 nan 0.000 0.516 125 R N -0.111 120.316 120.500 -0.121 0.000 2.349 125 R HA 0.699 5.039 4.340 -0.001 0.000 0.299 125 R C -0.040 176.256 176.300 -0.006 0.000 1.027 125 R CA -0.606 55.480 56.100 -0.023 0.000 0.958 125 R CB 1.568 31.883 30.300 0.025 0.000 1.047 125 R HN 0.576 nan 8.270 nan 0.000 0.468 126 R N 1.563 122.077 120.500 0.023 0.000 2.673 126 R HA 0.245 4.584 4.340 -0.001 0.000 0.281 126 R C -1.492 174.787 176.300 -0.035 0.000 0.991 126 R CA -0.655 55.434 56.100 -0.018 0.000 0.896 126 R CB 1.741 32.015 30.300 -0.043 0.000 1.201 126 R HN 0.329 nan 8.270 nan 0.000 0.457 127 V N 4.814 124.696 119.914 -0.053 0.000 2.415 127 V HA 0.283 4.403 4.120 -0.001 0.000 0.267 127 V C -0.354 175.687 176.094 -0.088 0.000 1.042 127 V CA -0.248 62.024 62.300 -0.048 0.000 1.000 127 V CB 0.966 32.767 31.823 -0.036 0.000 1.015 127 V HN 0.464 nan 8.190 nan 0.000 0.478 128 V N 6.438 126.307 119.914 -0.075 0.000 2.487 128 V HA 0.401 4.520 4.120 -0.001 0.000 0.298 128 V C 0.292 176.364 176.094 -0.037 0.000 1.028 128 V CA -0.858 61.384 62.300 -0.098 0.000 0.860 128 V CB 1.561 33.299 31.823 -0.141 0.000 0.991 128 V HN 0.646 nan 8.190 nan 0.000 0.427 129 L N 4.920 126.123 121.223 -0.034 0.000 3.737 129 L HA -0.208 4.131 4.340 -0.001 0.000 0.418 129 L C 1.516 178.383 176.870 -0.004 0.000 1.216 129 L CA 1.606 56.439 54.840 -0.010 0.000 0.915 129 L CB -1.700 40.367 42.059 0.013 0.000 1.834 129 L HN 1.394 nan 8.230 nan 0.000 0.943 130 G N -0.755 108.037 108.800 -0.014 0.000 2.168 130 G HA2 -0.353 3.607 3.960 -0.001 0.000 0.263 130 G HA3 -0.353 3.607 3.960 -0.001 0.000 0.263 130 G C 0.630 175.530 174.900 0.001 0.000 0.977 130 G CA 0.703 45.799 45.100 -0.007 0.000 0.659 130 G HN 0.557 nan 8.290 nan 0.000 0.533 131 R N 0.055 120.558 120.500 0.004 0.000 2.670 131 R HA 0.441 4.781 4.340 -0.001 0.000 0.289 131 R C -0.609 175.702 176.300 0.017 0.000 0.965 131 R CA -1.032 55.077 56.100 0.016 0.000 0.899 131 R CB 1.296 31.612 30.300 0.027 0.000 1.173 131 R HN 0.118 nan 8.270 nan 0.000 0.456 132 E N 1.629 121.844 120.200 0.024 0.000 2.415 132 E HA 0.187 4.537 4.350 -0.001 0.000 0.260 132 E C -0.584 176.051 176.600 0.057 0.000 1.016 132 E CA 0.241 56.661 56.400 0.033 0.000 0.924 132 E CB 1.195 30.916 29.700 0.035 0.000 0.961 132 E HN 0.593 nan 8.360 nan 0.000 0.459 133 A N 4.139 127.002 122.820 0.071 0.000 2.414 133 A HA 0.404 4.723 4.320 -0.001 0.000 0.306 133 A C -0.589 177.086 177.584 0.151 0.000 1.054 133 A CA -0.871 51.242 52.037 0.126 0.000 0.724 133 A CB 1.228 20.319 19.000 0.152 0.000 1.267 133 A HN 0.395 nan 8.150 nan 0.000 0.418 134 D N 1.085 121.592 120.400 0.178 0.000 2.255 134 D HA 0.475 5.114 4.640 -0.001 0.000 0.249 134 D C 0.236 176.547 176.300 0.020 0.000 1.078 134 D CA 0.482 54.537 54.000 0.091 0.000 0.896 134 D CB 1.863 42.814 40.800 0.252 0.000 1.194 134 D HN 0.677 nan 8.370 nan 0.000 0.429 135 G N 1.338 109.956 108.800 -0.302 0.000 2.343 135 G HA2 0.413 4.372 3.960 -0.001 0.000 0.319 135 G HA3 0.413 4.372 3.960 -0.001 0.000 0.319 135 G C -1.294 173.231 174.900 -0.625 0.000 1.126 135 G CA -0.693 44.090 45.100 -0.527 0.000 0.889 135 G HN 0.389 nan 8.290 nan 0.000 0.457 136 W N 1.922 123.049 121.300 -0.289 0.000 2.463 136 W HA 0.483 5.143 4.660 -0.001 0.000 0.316 136 W C 0.409 176.899 176.519 -0.050 0.000 1.004 136 W CA -0.956 56.327 57.345 -0.104 0.000 1.309 136 W CB 1.660 31.106 29.460 -0.023 0.000 1.288 136 W HN 0.420 nan 8.180 nan 0.000 0.423 137 R N 3.846 124.416 120.500 0.115 0.000 2.297 137 R HA 0.487 4.826 4.340 -0.001 0.000 0.308 137 R C -1.006 175.399 176.300 0.176 0.000 1.029 137 R CA -0.356 55.763 56.100 0.032 0.000 0.929 137 R CB 0.684 30.944 30.300 -0.068 0.000 1.046 137 R HN 0.523 nan 8.270 nan 0.000 0.461 138 Y N 0.357 120.663 120.300 0.011 0.000 2.609 138 Y HA 0.493 5.042 4.550 -0.001 0.000 0.342 138 Y C -1.375 174.527 175.900 0.004 0.000 1.058 138 Y CA -1.467 56.642 58.100 0.015 0.000 1.055 138 Y CB 1.290 39.758 38.460 0.013 0.000 1.292 138 Y HN 0.351 nan 8.280 nan 0.000 0.476 139 Q N 1.935 121.824 119.800 0.148 0.000 2.325 139 Q HA 0.517 4.856 4.340 -0.001 0.000 0.262 139 Q C -0.857 175.218 176.000 0.125 0.000 0.968 139 Q CA -0.697 55.143 55.803 0.061 0.000 0.877 139 Q CB 1.579 30.345 28.738 0.048 0.000 1.253 139 Q HN 0.824 nan 8.270 nan 0.000 0.448 145 P HA 0.541 nan 4.420 nan 0.000 0.274 145 P C -0.432 176.735 177.300 -0.222 0.000 1.231 145 P CA -0.148 62.872 63.100 -0.133 0.000 0.790 145 P CB 1.801 33.442 31.700 -0.098 0.000 0.951 146 S N -0.127 115.316 115.700 -0.428 0.000 2.595 146 S HA 0.655 5.124 4.470 -0.001 0.000 0.281 146 S C -0.816 173.423 174.600 -0.602 0.000 1.117 146 S CA -0.398 57.463 58.200 -0.566 0.000 0.873 146 S CB 1.769 64.441 63.200 -0.880 0.000 1.108 146 S HN 0.454 nan 8.310 nan 0.000 0.477 147 T N 2.080 116.412 114.554 -0.371 0.000 2.893 147 T HA 0.615 4.964 4.350 -0.001 0.000 0.293 147 T C -1.507 173.092 174.700 -0.168 0.000 1.027 147 T CA -0.458 61.465 62.100 -0.294 0.000 0.988 147 T CB 1.488 70.165 68.868 -0.318 0.000 1.043 147 T HN 0.373 nan 8.240 nan 0.000 0.461 148 L N 3.182 124.360 121.223 -0.073 0.000 2.349 148 L HA 0.606 4.945 4.340 -0.001 0.000 0.278 148 L C -1.764 175.047 176.870 -0.097 0.000 0.996 148 L CA -0.652 54.204 54.840 0.026 0.000 0.825 148 L CB 0.784 42.953 42.059 0.184 0.000 1.243 148 L HN 0.623 nan 8.230 nan 0.000 0.412 149 Y N 5.632 126.001 120.300 0.114 0.000 2.326 149 Y HA 0.597 5.147 4.550 -0.000 0.000 0.337 149 Y C -0.313 175.639 175.900 0.087 0.000 1.023 149 Y CA -0.337 57.821 58.100 0.096 0.000 1.143 149 Y CB 1.168 39.657 38.460 0.048 0.000 1.183 149 Y HN 0.412 nan 8.280 nan 0.000 0.485 150 L N 3.178 124.544 121.223 0.238 0.000 2.346 150 L HA 0.326 4.665 4.340 -0.001 0.000 0.274 150 L C -0.143 176.806 176.870 0.131 0.000 1.007 150 L CA -1.075 53.844 54.840 0.131 0.000 0.818 150 L CB 1.595 43.719 42.059 0.108 0.000 1.284 150 L HN 0.580 nan 8.230 nan 0.000 0.424 151 D N 2.117 122.558 120.400 0.069 0.000 2.451 151 D HA 0.006 4.645 4.640 -0.001 0.000 0.254 151 D C 0.772 177.116 176.300 0.074 0.000 1.204 151 D CA 0.171 54.209 54.000 0.064 0.000 0.896 151 D CB 1.624 42.445 40.800 0.035 0.000 1.136 151 D HN 0.709 nan 8.370 nan 0.000 0.499 152 A N 3.591 126.466 122.820 0.090 0.000 2.216 152 A HA 0.081 4.401 4.320 -0.001 0.000 0.214 152 A C 1.720 179.346 177.584 0.069 0.000 1.160 152 A CA 1.324 53.421 52.037 0.100 0.000 0.725 152 A CB 0.103 19.166 19.000 0.105 0.000 0.784 152 A HN 0.619 nan 8.150 nan 0.000 0.472 153 A N -0.505 122.346 122.820 0.051 0.000 1.963 153 A HA 0.184 4.503 4.320 -0.001 0.000 0.207 153 A C 2.262 179.865 177.584 0.031 0.000 1.243 153 A CA 1.398 53.458 52.037 0.038 0.000 0.728 153 A CB -0.397 18.623 19.000 0.034 0.000 0.895 153 A HN 0.853 nan 8.150 nan 0.000 0.467 154 S N -2.442 113.274 115.700 0.027 0.000 2.497 154 S HA 0.400 4.869 4.470 -0.001 0.000 0.218 154 S C 1.527 176.127 174.600 -0.001 0.000 1.023 154 S CA 1.252 59.462 58.200 0.017 0.000 0.913 154 S CB 0.213 63.425 63.200 0.019 0.000 0.800 154 S HN 1.900 nan 8.310 nan 0.000 0.505 155 G N 1.730 110.527 108.800 -0.005 0.000 2.179 155 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.260 155 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.260 155 G C 0.294 175.130 174.900 -0.106 0.000 0.977 155 G CA 0.524 45.600 45.100 -0.039 0.000 0.641 155 G HN 1.268 nan 8.290 nan 0.000 0.533 156 T N -0.186 114.303 114.554 -0.109 0.000 2.899 156 T HA 0.595 4.944 4.350 -0.001 0.000 0.295 156 T C -2.266 172.267 174.700 -0.279 0.000 1.033 156 T CA -1.277 60.687 62.100 -0.226 0.000 1.084 156 T CB 2.078 70.867 68.868 -0.133 0.000 0.979 156 T HN 0.115 nan 8.240 nan 0.000 0.532 157 P HA 0.332 nan 4.420 nan 0.000 0.275 157 P C 0.010 177.259 177.300 -0.085 0.000 1.227 157 P CA -0.462 62.370 63.100 -0.447 0.000 0.781 157 P CB 0.768 31.846 31.700 -1.036 0.000 0.906 158 L N 1.330 122.642 121.223 0.148 0.000 2.624 158 L HA 0.338 4.677 4.340 -0.001 0.000 0.222 158 L C 1.108 178.157 176.870 0.298 0.000 1.046 158 L CA 0.300 55.283 54.840 0.239 0.000 0.872 158 L CB 0.369 42.510 42.059 0.136 0.000 1.190 158 L HN 0.318 nan 8.230 nan 0.000 0.487 159 R N 0.856 121.544 120.500 0.313 0.000 2.515 159 R HA 0.404 4.743 4.340 -0.001 0.000 0.278 159 R C -1.511 174.967 176.300 0.297 0.000 1.107 159 R CA -0.371 55.856 56.100 0.212 0.000 0.945 159 R CB 1.731 32.096 30.300 0.108 0.000 1.219 159 R HN -0.063 nan 8.270 nan 0.000 0.434 160 M N 5.760 125.482 119.600 0.204 0.000 2.101 160 M HA 0.384 4.864 4.480 -0.001 0.000 0.340 160 M C -1.605 174.697 176.300 0.004 0.000 1.057 160 M CA -0.687 54.716 55.300 0.171 0.000 0.984 160 M CB 1.489 34.256 32.600 0.278 0.000 1.560 160 M HN 0.362 nan 8.290 nan 0.000 0.435 161 V N 4.547 124.462 119.914 0.001 0.000 2.357 161 V HA 0.418 4.538 4.120 -0.001 0.000 0.284 161 V C -0.286 175.732 176.094 -0.127 0.000 1.018 161 V CA -0.508 61.744 62.300 -0.079 0.000 0.841 161 V CB 1.693 33.517 31.823 0.003 0.000 0.991 161 V HN 0.863 nan 8.190 nan 0.000 0.437 162 T N 4.199 118.657 114.554 -0.161 0.000 2.874 162 T HA 0.735 5.084 4.350 -0.001 0.000 0.321 162 T C 0.350 174.987 174.700 -0.106 0.000 1.075 162 T CA 0.255 62.274 62.100 -0.135 0.000 0.966 162 T CB 0.824 69.622 68.868 -0.118 0.000 1.001 162 T HN 1.397 nan 8.240 nan 0.000 0.476 163 G N 2.862 111.608 108.800 -0.090 0.000 2.408 163 G HA2 0.065 4.024 3.960 -0.001 0.000 0.682 163 G HA3 0.065 4.024 3.960 -0.001 0.000 0.682 163 G C -1.207 173.662 174.900 -0.052 0.000 1.303 163 G CA -0.949 44.125 45.100 -0.044 0.000 0.966 163 G HN 0.603 nan 8.290 nan 0.000 0.560 168 R N 1.365 121.899 120.500 0.057 0.000 2.523 168 R HA 0.838 5.177 4.340 -0.001 0.000 0.278 168 R C -1.679 174.691 176.300 0.115 0.000 1.150 168 R CA 0.737 56.899 56.100 0.104 0.000 0.987 168 R CB 1.728 32.087 30.300 0.099 0.000 1.232 168 R HN 0.964 nan 8.270 nan 0.000 0.424 169 A N 2.019 124.930 122.820 0.153 0.000 2.589 169 A HA 0.581 4.900 4.320 -0.001 0.000 0.296 169 A C -1.256 176.249 177.584 -0.133 0.000 1.062 169 A CA -0.413 51.643 52.037 0.031 0.000 0.686 169 A CB 1.555 20.525 19.000 -0.050 0.000 1.282 169 A HN 0.836 nan 8.150 nan 0.000 0.404 170 S N 0.907 116.275 115.700 -0.554 0.000 2.525 170 S HA 0.721 5.191 4.470 -0.001 0.000 0.278 170 S C -0.737 173.415 174.600 -0.746 0.000 1.234 170 S CA -0.344 57.136 58.200 -1.200 0.000 1.058 170 S CB 0.536 62.775 63.200 -1.602 0.000 0.983 170 S HN 0.676 nan 8.310 nan 0.000 0.495 171 L N 3.096 123.784 121.223 -0.892 0.000 2.313 171 L HA 0.604 4.944 4.340 -0.001 0.000 0.283 171 L C -0.008 176.395 176.870 -0.780 0.000 1.013 171 L CA -0.279 54.078 54.840 -0.804 0.000 0.816 171 L CB 1.711 43.126 42.059 -1.072 0.000 1.236 171 L HN 0.723 nan 8.230 nan 0.000 0.419 172 R N 1.702 121.902 120.500 -0.499 0.000 2.393 172 R HA 0.565 4.904 4.340 -0.001 0.000 0.315 172 R C -1.335 174.563 176.300 -0.671 0.000 0.952 172 R CA -0.642 55.158 56.100 -0.501 0.000 0.842 172 R CB 1.257 31.288 30.300 -0.449 0.000 1.163 172 R HN 0.403 nan 8.270 nan 0.000 0.450 173 D N 2.303 122.383 120.400 -0.533 0.000 2.185 173 D HA 0.282 4.921 4.640 -0.001 0.000 0.247 173 D C -0.736 175.228 176.300 -0.559 0.000 1.027 173 D CA -0.164 53.584 54.000 -0.421 0.000 0.861 173 D CB 1.051 41.818 40.800 -0.055 0.000 1.202 173 D HN 0.285 nan 8.370 nan 0.000 0.453 174 F N 2.001 122.014 119.950 0.106 0.000 2.451 174 F HA 0.287 4.813 4.527 -0.001 0.000 0.367 174 F C -1.523 174.320 175.800 0.071 0.000 1.100 174 F CA -1.861 56.207 58.000 0.114 0.000 1.171 174 F CB 1.662 40.742 39.000 0.133 0.000 1.405 174 F HN 0.144 nan 8.300 nan 0.000 0.482 175 P HA -0.010 nan 4.420 nan 0.000 0.236 175 P C -0.229 177.138 177.300 0.113 0.000 1.177 175 P CA 0.830 63.994 63.100 0.107 0.000 0.773 175 P CB 0.257 31.993 31.700 0.061 0.000 0.878 176 N N -1.364 117.420 118.700 0.141 0.000 2.673 176 N HA 0.093 4.833 4.740 -0.001 0.000 0.265 176 N C -0.998 174.603 175.510 0.151 0.000 1.709 176 N CA -0.653 52.475 53.050 0.130 0.000 0.792 176 N CB -0.561 37.999 38.487 0.121 0.000 1.286 176 N HN -0.315 nan 8.380 nan 0.000 0.506 177 V N 0.333 120.344 119.914 0.161 0.000 2.585 177 V HA 0.256 4.375 4.120 -0.001 0.000 0.296 177 V C 0.625 176.823 176.094 0.173 0.000 1.035 177 V CA 0.022 62.437 62.300 0.192 0.000 1.084 177 V CB 0.893 32.810 31.823 0.158 0.000 0.953 177 V HN 0.619 nan 8.190 nan 0.000 0.483 178 S N 2.921 118.742 115.700 0.203 0.000 2.473 178 S HA 0.391 4.861 4.470 -0.001 0.000 0.307 178 S C 0.399 175.129 174.600 0.216 0.000 1.094 178 S CA -0.722 57.589 58.200 0.185 0.000 1.070 178 S CB 1.348 64.658 63.200 0.184 0.000 1.019 178 S HN 0.821 nan 8.310 nan 0.000 0.480 179 E N 2.564 122.874 120.200 0.184 0.000 2.444 179 E HA 0.244 4.594 4.350 -0.001 0.000 0.191 179 E C 0.667 177.365 176.600 0.162 0.000 1.041 179 E CA -0.299 56.215 56.400 0.192 0.000 0.883 179 E CB 0.603 30.397 29.700 0.157 0.000 1.024 179 E HN 0.712 nan 8.360 nan 0.000 0.470 180 A N 2.555 125.466 122.820 0.151 0.000 2.492 180 A HA -0.023 4.296 4.320 -0.001 0.000 0.236 180 A C 0.575 178.245 177.584 0.144 0.000 1.078 180 A CA -0.256 51.859 52.037 0.131 0.000 0.773 180 A CB 0.147 19.220 19.000 0.122 0.000 1.023 180 A HN 0.227 nan 8.150 nan 0.000 0.504 181 E N 0.562 120.833 120.200 0.118 0.000 2.413 181 E HA 0.276 4.626 4.350 -0.001 0.000 0.263 181 E C -1.051 175.624 176.600 0.125 0.000 1.015 181 E CA 0.107 56.577 56.400 0.116 0.000 0.916 181 E CB 0.415 30.167 29.700 0.087 0.000 0.947 181 E HN 0.423 nan 8.360 nan 0.000 0.440 182 I N 3.318 123.971 120.570 0.137 0.000 2.330 182 I HA 0.221 4.390 4.170 -0.001 0.000 0.289 182 I C -2.120 174.018 176.117 0.035 0.000 1.001 182 I CA -2.482 58.884 61.300 0.110 0.000 1.193 182 I CB 1.318 39.425 38.000 0.179 0.000 1.345 182 I HN 0.351 nan 8.210 nan 0.000 0.461 183 P HA 0.069 nan 4.420 nan 0.000 0.269 183 P C 0.226 177.473 177.300 -0.089 0.000 1.215 183 P CA -0.202 62.866 63.100 -0.054 0.000 0.780 183 P CB 0.727 32.379 31.700 -0.080 0.000 0.898 184 D N 1.652 122.033 120.400 -0.031 0.000 2.149 184 D HA -0.219 4.420 4.640 -0.001 0.000 0.194 184 D C 1.856 178.102 176.300 -0.090 0.000 1.001 184 D CA 2.097 56.093 54.000 -0.007 0.000 0.849 184 D CB -0.500 40.292 40.800 -0.013 0.000 0.939 184 D HN 0.424 nan 8.370 nan 0.000 0.449 185 A N 0.600 123.335 122.820 -0.143 0.000 2.024 185 A HA -0.152 4.167 4.320 -0.001 0.000 0.220 185 A C 2.539 179.933 177.584 -0.317 0.000 1.164 185 A CA 1.078 53.003 52.037 -0.187 0.000 0.643 185 A CB -0.634 18.273 19.000 -0.153 0.000 0.806 185 A HN 0.171 nan 8.150 nan 0.000 0.451 186 V N -1.610 118.004 119.914 -0.500 0.000 2.469 186 V HA -0.231 3.888 4.120 -0.001 0.000 0.251 186 V C 1.637 177.184 176.094 -0.912 0.000 1.064 186 V CA 1.796 63.547 62.300 -0.915 0.000 1.066 186 V CB -0.854 30.123 31.823 -1.410 0.000 0.667 186 V HN 0.605 nan 8.190 nan 0.000 0.461 187 F N -0.365 119.386 119.950 -0.330 0.000 2.639 187 F HA 0.510 5.036 4.527 -0.001 0.000 0.300 187 F C 1.863 177.507 175.800 -0.260 0.000 1.109 187 F CA 0.003 57.838 58.000 -0.275 0.000 1.335 187 F CB -0.868 37.998 39.000 -0.223 0.000 1.014 187 F HN 0.010 nan 8.300 nan 0.000 0.537 188 A N 1.105 123.824 122.820 -0.168 0.000 1.917 188 A HA 0.112 4.432 4.320 -0.001 0.000 0.219 188 A C 1.927 179.296 177.584 -0.359 0.000 1.182 188 A CA 1.142 53.049 52.037 -0.217 0.000 0.633 188 A CB -1.082 17.787 19.000 -0.219 0.000 0.819 188 A HN 0.787 nan 8.150 nan 0.000 0.448 189 A N -1.304 121.201 122.820 -0.526 0.000 2.416 189 A HA -0.190 4.129 4.320 -0.001 0.000 0.293 189 A C 0.375 177.042 177.584 -1.527 0.000 1.452 189 A CA 1.375 52.721 52.037 -1.150 0.000 0.738 189 A CB -2.014 16.595 19.000 -0.650 0.000 1.123 189 A HN 0.651 nan 8.150 nan 0.000 0.389 190 K N 0.000 119.709 120.400 -1.152 0.000 2.780 190 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 190 K CA 0.000 55.910 56.287 -0.627 0.000 0.838 190 K CB 0.000 32.337 32.500 -0.272 0.000 1.064 190 K HN 0.000 nan 8.250 nan 0.000 0.543