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 2g2x_1_C DATA FIRST_RESID 2 DATA SEQUENCE AYWLXKSEPD ELSIEALARL GEARWDGVRN YQARNFLRAX SVGDEFFFYH DATA SEQUENCE SSCPQPGIAG IARITRAAYP DPTALDPESH YHDAKATTDK NPWSAVDVAH DATA SEQUENCE VQTFPRVLEL GRLKQQAGLV ELPLVQKGSR LSVXPVTPEQ WAVIVALRL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.141 177.584 -0.738 0.000 1.274 2 A CA 0.000 51.730 52.037 -0.512 0.000 0.836 2 A CB 0.000 18.648 19.000 -0.587 0.000 0.831 3 Y N -0.985 118.901 120.300 -0.690 0.000 2.409 3 Y HA 0.665 5.207 4.550 -0.013 0.000 0.339 3 Y C -0.086 175.362 175.900 -0.753 0.000 1.033 3 Y CA -1.072 56.680 58.100 -0.581 0.000 1.094 3 Y CB 0.987 39.142 38.460 -0.509 0.000 1.210 3 Y HN 0.374 nan 8.280 nan 0.000 0.456 4 W N 2.113 123.546 121.300 0.221 0.000 3.018 4 W HA 0.778 5.427 4.660 -0.018 0.000 0.382 4 W C -1.374 175.280 176.519 0.226 0.000 1.161 4 W CA -0.778 56.641 57.345 0.123 0.000 1.144 4 W CB 1.164 30.607 29.460 -0.027 0.000 1.499 4 W HN 0.460 nan 8.180 nan 0.000 0.596 8 S N 0.794 116.623 115.700 0.215 0.000 2.543 8 S HA 0.169 4.628 4.470 -0.018 0.000 0.273 8 S C -1.768 172.899 174.600 0.110 0.000 1.152 8 S CA -0.744 57.494 58.200 0.062 0.000 0.910 8 S CB 1.552 64.685 63.200 -0.112 0.000 1.105 8 S HN 0.579 nan 8.310 nan 0.000 0.465 9 E N 4.182 124.406 120.200 0.039 0.000 2.257 9 E HA 0.269 4.608 4.350 -0.018 0.000 0.278 9 E C -1.751 174.833 176.600 -0.027 0.000 1.049 9 E CA -2.195 54.216 56.400 0.018 0.000 0.876 9 E CB 0.846 30.552 29.700 0.011 0.000 1.035 9 E HN 0.332 nan 8.360 nan 0.000 0.419 10 P HA -0.216 nan 4.420 nan 0.000 0.216 10 P C 0.356 177.583 177.300 -0.123 0.000 1.154 10 P CA 1.193 64.129 63.100 -0.273 0.000 0.865 10 P CB 0.230 31.669 31.700 -0.435 0.000 0.789 11 D N -1.227 119.125 120.400 -0.079 0.000 2.263 11 D HA -0.157 4.472 4.640 -0.018 0.000 0.208 11 D C 1.912 178.192 176.300 -0.034 0.000 0.971 11 D CA 1.036 55.007 54.000 -0.048 0.000 0.867 11 D CB -0.127 40.653 40.800 -0.034 0.000 0.929 11 D HN 0.253 nan 8.370 nan 0.000 0.492 12 E N -0.229 119.953 120.200 -0.029 0.000 2.075 12 E HA 0.062 4.401 4.350 -0.018 0.000 0.190 12 E C -0.111 176.478 176.600 -0.018 0.000 0.969 12 E CA 0.302 56.687 56.400 -0.026 0.000 0.815 12 E CB 0.394 30.079 29.700 -0.026 0.000 0.776 12 E HN 0.072 nan 8.360 nan 0.000 0.457 13 L N 0.761 121.992 121.223 0.013 0.000 2.737 13 L HA 0.377 4.706 4.340 -0.018 0.000 0.261 13 L C -1.077 175.953 176.870 0.268 0.000 0.949 13 L CA -0.153 54.750 54.840 0.105 0.000 0.952 13 L CB 1.290 43.394 42.059 0.074 0.000 1.337 13 L HN 0.130 nan 8.230 nan 0.000 0.430 14 S N 3.188 118.971 115.700 0.138 0.000 2.722 14 S HA 0.498 4.958 4.470 -0.018 0.000 0.292 14 S C 1.000 175.515 174.600 -0.141 0.000 1.135 14 S CA -0.486 57.774 58.200 0.100 0.000 1.003 14 S CB 1.349 64.504 63.200 -0.076 0.000 1.067 14 S HN 0.641 nan 8.310 nan 0.000 0.546 15 I N 1.001 121.392 120.570 -0.298 0.000 2.394 15 I HA -0.032 4.127 4.170 -0.018 0.000 0.251 15 I C 1.964 177.930 176.117 -0.253 0.000 1.136 15 I CA 1.611 62.484 61.300 -0.711 0.000 1.425 15 I CB -0.711 36.938 38.000 -0.585 0.000 1.079 15 I HN 0.800 nan 8.210 nan 0.000 0.425 16 E N 0.765 120.888 120.200 -0.128 0.000 2.047 16 E HA -0.100 4.240 4.350 -0.018 0.000 0.191 16 E C 2.304 178.831 176.600 -0.122 0.000 0.987 16 E CA 1.504 57.833 56.400 -0.118 0.000 0.799 16 E CB -0.684 28.982 29.700 -0.057 0.000 0.752 16 E HN 0.545 nan 8.360 nan 0.000 0.449 17 A N 0.810 123.585 122.820 -0.075 0.000 1.908 17 A HA -0.175 4.134 4.320 -0.018 0.000 0.218 17 A C 2.163 179.729 177.584 -0.030 0.000 1.181 17 A CA 1.414 53.426 52.037 -0.041 0.000 0.627 17 A CB -0.678 18.318 19.000 -0.007 0.000 0.818 17 A HN 0.274 nan 8.150 nan 0.000 0.445 18 L N -0.277 120.930 121.223 -0.026 0.000 2.083 18 L HA -0.041 4.288 4.340 -0.018 0.000 0.209 18 L C 2.630 179.489 176.870 -0.019 0.000 1.083 18 L CA 2.107 56.975 54.840 0.048 0.000 0.752 18 L CB -0.845 41.287 42.059 0.122 0.000 0.899 18 L HN 0.342 nan 8.230 nan 0.000 0.433 19 A N -0.280 122.418 122.820 -0.203 0.000 1.908 19 A HA -0.219 4.091 4.320 -0.018 0.000 0.218 19 A C 2.415 179.884 177.584 -0.191 0.000 1.181 19 A CA 1.850 53.627 52.037 -0.434 0.000 0.627 19 A CB -0.517 17.988 19.000 -0.825 0.000 0.818 19 A HN 0.528 nan 8.150 nan 0.000 0.445 20 R N -0.733 119.689 120.500 -0.129 0.000 2.090 20 R HA 0.058 4.387 4.340 -0.018 0.000 0.228 20 R C 1.996 178.279 176.300 -0.028 0.000 1.110 20 R CA 1.221 57.279 56.100 -0.070 0.000 0.973 20 R CB -0.454 29.813 30.300 -0.056 0.000 0.869 20 R HN 0.485 nan 8.270 nan 0.000 0.440 21 L N -0.537 120.682 121.223 -0.007 0.000 2.156 21 L HA -0.050 4.280 4.340 -0.018 0.000 0.208 21 L C 1.781 178.673 176.870 0.037 0.000 1.095 21 L CA 1.141 55.995 54.840 0.023 0.000 0.770 21 L CB -0.380 41.708 42.059 0.048 0.000 0.914 21 L HN 0.542 nan 8.230 nan 0.000 0.439 22 G N -0.154 108.671 108.800 0.041 0.000 5.219 22 G HA2 -0.326 3.624 3.960 -0.018 0.000 0.267 22 G HA3 -0.326 3.624 3.960 -0.018 0.000 0.267 22 G C 0.219 175.178 174.900 0.099 0.000 1.495 22 G CA 0.193 45.328 45.100 0.059 0.000 0.988 22 G HN 0.343 nan 8.290 nan 0.000 0.707 23 E N 0.807 121.066 120.200 0.099 0.000 2.248 23 E HA 0.678 5.017 4.350 -0.018 0.000 0.267 23 E C -0.370 176.313 176.600 0.139 0.000 0.877 23 E CA -0.216 56.260 56.400 0.128 0.000 0.759 23 E CB 1.706 31.467 29.700 0.102 0.000 1.182 23 E HN 1.216 nan 8.360 nan 0.000 0.418 24 A N 3.808 126.743 122.820 0.192 0.000 2.515 24 A HA 0.596 4.905 4.320 -0.018 0.000 0.296 24 A C -1.095 176.627 177.584 0.231 0.000 1.094 24 A CA -0.777 51.374 52.037 0.189 0.000 0.718 24 A CB 1.566 20.684 19.000 0.197 0.000 1.307 24 A HN 0.682 nan 8.150 nan 0.000 0.408 25 R N 1.361 121.973 120.500 0.187 0.000 2.357 25 R HA 0.220 4.549 4.340 -0.018 0.000 0.296 25 R C -1.125 175.283 176.300 0.179 0.000 1.052 25 R CA -0.366 55.860 56.100 0.210 0.000 0.988 25 R CB 0.623 31.030 30.300 0.178 0.000 1.025 25 R HN 0.766 nan 8.270 nan 0.000 0.469 26 W N 7.460 128.770 121.300 0.017 0.000 2.289 26 W HA 0.147 4.796 4.660 -0.019 0.000 0.342 26 W C -1.186 175.245 176.519 -0.147 0.000 0.958 26 W CA -0.589 56.717 57.345 -0.064 0.000 1.492 26 W CB 0.291 29.683 29.460 -0.113 0.000 1.336 26 W HN 0.773 nan 8.180 nan 0.000 0.371 27 D N 0.362 120.629 120.400 -0.221 0.000 2.506 27 D HA 0.640 5.269 4.640 -0.018 0.000 0.254 27 D C 1.058 177.006 176.300 -0.587 0.000 1.089 27 D CA -0.135 53.701 54.000 -0.274 0.000 1.050 27 D CB 0.999 41.703 40.800 -0.160 0.000 1.221 27 D HN 0.405 nan 8.370 nan 0.000 0.589 28 G N -1.652 106.722 108.800 -0.710 0.000 2.176 28 G HA2 -0.221 3.728 3.960 -0.018 0.000 0.253 28 G HA3 -0.221 3.728 3.960 -0.018 0.000 0.253 28 G C 0.060 174.513 174.900 -0.744 0.000 0.979 28 G CA 0.160 44.516 45.100 -1.239 0.000 0.641 28 G HN 0.640 nan 8.290 nan 0.000 0.530 29 V N 1.973 121.609 119.914 -0.464 0.000 2.446 29 V HA 0.369 4.478 4.120 -0.018 0.000 0.276 29 V C 1.153 176.904 176.094 -0.572 0.000 1.030 29 V CA 0.254 62.351 62.300 -0.337 0.000 1.033 29 V CB 1.076 32.827 31.823 -0.120 0.000 0.993 29 V HN 0.330 nan 8.190 nan 0.000 0.477 30 R N 3.097 123.192 120.500 -0.675 0.000 2.629 30 R HA 0.231 4.560 4.340 -0.018 0.000 0.408 30 R C 0.117 176.015 176.300 -0.670 0.000 1.057 30 R CA -0.215 55.140 56.100 -1.242 0.000 1.119 30 R CB 0.150 29.833 30.300 -1.029 0.000 1.403 30 R HN 0.649 nan 8.270 nan 0.000 0.576 31 N N 0.521 119.058 118.700 -0.270 0.000 2.444 31 N HA 0.054 4.784 4.740 -0.018 0.000 0.262 31 N C 0.546 176.116 175.510 0.101 0.000 0.974 31 N CA -0.127 52.899 53.050 -0.040 0.000 0.933 31 N CB 0.781 39.268 38.487 0.001 0.000 1.137 31 N HN -0.101 nan 8.380 nan 0.000 0.498 32 Y N 2.236 122.679 120.300 0.239 0.000 2.114 32 Y HA -0.253 4.286 4.550 -0.019 0.000 0.282 32 Y C 2.437 178.349 175.900 0.020 0.000 1.165 32 Y CA 1.880 60.076 58.100 0.161 0.000 1.148 32 Y CB -0.175 38.327 38.460 0.069 0.000 0.972 32 Y HN 0.616 nan 8.280 nan 0.000 0.504 33 Q N 0.163 120.040 119.800 0.128 0.000 2.079 33 Q HA -0.103 4.226 4.340 -0.018 0.000 0.200 33 Q C 2.305 178.230 176.000 -0.125 0.000 0.974 33 Q CA 1.710 57.462 55.803 -0.086 0.000 0.840 33 Q CB -0.590 28.107 28.738 -0.067 0.000 0.898 33 Q HN 0.390 nan 8.270 nan 0.000 0.430 34 A N 0.716 123.570 122.820 0.057 0.000 1.933 34 A HA -0.196 4.113 4.320 -0.018 0.000 0.218 34 A C 2.170 179.800 177.584 0.076 0.000 1.175 34 A CA 1.589 53.707 52.037 0.136 0.000 0.628 34 A CB -0.670 18.390 19.000 0.100 0.000 0.814 34 A HN 0.428 nan 8.150 nan 0.000 0.444 35 R N -0.076 120.464 120.500 0.067 0.000 2.073 35 R HA -0.174 4.155 4.340 -0.018 0.000 0.234 35 R C 1.626 177.928 176.300 0.003 0.000 1.134 35 R CA 1.839 57.982 56.100 0.071 0.000 0.952 35 R CB -0.418 29.990 30.300 0.181 0.000 0.850 35 R HN 0.517 nan 8.270 nan 0.000 0.433 36 N N 0.182 118.853 118.700 -0.047 0.000 2.205 36 N HA -0.171 4.558 4.740 -0.018 0.000 0.186 36 N C 1.515 176.978 175.510 -0.077 0.000 1.015 36 N CA 1.242 54.225 53.050 -0.111 0.000 0.862 36 N CB -0.405 37.954 38.487 -0.214 0.000 0.986 36 N HN 0.192 nan 8.380 nan 0.000 0.429 37 F N 1.073 121.012 119.950 -0.017 0.000 2.259 37 F HA 0.113 4.630 4.527 -0.016 0.000 0.298 37 F C 2.212 177.776 175.800 -0.394 0.000 1.088 37 F CA 0.127 58.078 58.000 -0.082 0.000 1.358 37 F CB -0.725 38.296 39.000 0.034 0.000 1.040 37 F HN -0.031 nan 8.300 nan 0.000 0.505 38 L N -0.437 120.705 121.223 -0.135 0.000 2.083 38 L HA -0.205 4.124 4.340 -0.018 0.000 0.209 38 L C 2.345 179.076 176.870 -0.232 0.000 1.083 38 L CA 1.324 55.993 54.840 -0.284 0.000 0.752 38 L CB -0.489 41.463 42.059 -0.178 0.000 0.899 38 L HN 0.036 nan 8.230 nan 0.000 0.433 39 R N -0.243 120.187 120.500 -0.115 0.000 2.316 39 R HA 0.077 4.407 4.340 -0.018 0.000 0.202 39 R C 0.791 177.066 176.300 -0.041 0.000 1.029 39 R CA 0.331 56.391 56.100 -0.066 0.000 1.018 39 R CB -0.126 30.154 30.300 -0.033 0.000 0.888 39 R HN 0.274 nan 8.270 nan 0.000 0.471 43 V N 2.142 122.062 119.914 0.010 0.000 2.599 43 V HA 0.443 4.552 4.120 -0.018 0.000 0.300 43 V C 1.550 177.651 176.094 0.012 0.000 1.034 43 V CA 1.941 64.251 62.300 0.016 0.000 1.115 43 V CB 0.212 32.043 31.823 0.013 0.000 0.934 43 V HN 1.604 nan 8.190 nan 0.000 0.485 44 G N 3.728 112.541 108.800 0.022 0.000 2.232 44 G HA2 -0.180 3.769 3.960 -0.018 0.000 0.226 44 G HA3 -0.180 3.769 3.960 -0.018 0.000 0.226 44 G C -0.016 174.880 174.900 -0.007 0.000 0.996 44 G CA -0.016 45.086 45.100 0.004 0.000 0.626 44 G HN 0.656 nan 8.290 nan 0.000 0.509 45 D N 1.704 122.120 120.400 0.026 0.000 2.399 45 D HA 0.491 5.120 4.640 -0.018 0.000 0.241 45 D C 0.691 177.066 176.300 0.125 0.000 1.133 45 D CA 0.510 54.543 54.000 0.054 0.000 0.890 45 D CB 0.722 41.666 40.800 0.240 0.000 1.201 45 D HN 0.592 nan 8.370 nan 0.000 0.432 46 E N 0.279 120.534 120.200 0.092 0.000 2.244 46 E HA 0.595 4.934 4.350 -0.018 0.000 0.266 46 E C -0.725 176.108 176.600 0.388 0.000 0.914 46 E CA -0.900 55.593 56.400 0.156 0.000 0.794 46 E CB 1.736 31.459 29.700 0.037 0.000 1.210 46 E HN 0.357 nan 8.360 nan 0.000 0.414 47 F N -1.125 118.964 119.950 0.232 0.000 2.613 47 F HA 0.569 5.084 4.527 -0.020 0.000 0.310 47 F C -1.296 174.591 175.800 0.146 0.000 1.085 47 F CA -1.474 56.664 58.000 0.231 0.000 0.945 47 F CB 0.593 39.664 39.000 0.117 0.000 1.298 47 F HN 0.189 nan 8.300 nan 0.000 0.455 48 F N 2.655 122.821 119.950 0.360 0.000 2.456 48 F HA 0.292 4.816 4.527 -0.005 0.000 0.358 48 F C -0.129 175.828 175.800 0.262 0.000 1.095 48 F CA -0.630 57.432 58.000 0.103 0.000 1.216 48 F CB 0.589 39.603 39.000 0.022 0.000 1.125 48 F HN 0.493 nan 8.300 nan 0.000 0.549 49 F N 5.299 125.358 119.950 0.182 0.000 2.404 49 F HA 0.211 4.726 4.527 -0.021 0.000 0.359 49 F C -0.660 175.270 175.800 0.217 0.000 1.134 49 F CA -0.627 57.525 58.000 0.253 0.000 1.160 49 F CB -0.012 39.026 39.000 0.063 0.000 1.186 49 F HN 0.380 nan 8.300 nan 0.000 0.526 50 Y N 6.242 126.663 120.300 0.201 0.000 2.353 50 Y HA 0.292 4.826 4.550 -0.026 0.000 0.340 50 Y C -0.347 175.725 175.900 0.287 0.000 0.972 50 Y CA -0.664 57.549 58.100 0.187 0.000 1.157 50 Y CB 0.216 38.764 38.460 0.147 0.000 1.157 50 Y HN 0.491 nan 8.280 nan 0.000 0.495 51 H N 4.594 123.519 119.070 -0.242 0.000 2.864 51 H HA 0.285 4.831 4.556 -0.017 0.000 0.281 51 H C 0.014 175.142 175.328 -0.333 0.000 1.093 51 H CA -0.345 55.623 56.048 -0.133 0.000 1.453 51 H CB 0.709 30.431 29.762 -0.066 0.000 1.462 51 H HN 0.727 nan 8.280 nan 0.000 0.480 52 S N 1.527 117.284 115.700 0.096 0.000 2.726 52 S HA 0.295 4.754 4.470 -0.018 0.000 0.308 52 S C 0.374 175.038 174.600 0.108 0.000 1.115 52 S CA -0.918 57.386 58.200 0.173 0.000 0.965 52 S CB 1.714 65.143 63.200 0.381 0.000 1.145 52 S HN 0.667 nan 8.310 nan 0.000 0.532 53 S N -0.569 115.199 115.700 0.113 0.000 3.559 53 S HA -0.137 4.322 4.470 -0.018 0.000 0.369 53 S C 0.353 174.977 174.600 0.039 0.000 0.987 53 S CA 0.654 58.896 58.200 0.070 0.000 1.187 53 S CB -2.822 60.415 63.200 0.062 0.000 0.914 53 S HN 1.579 nan 8.310 nan 0.000 0.480 54 C N -1.934 117.386 119.300 0.034 0.000 3.285 54 C HA 0.810 5.259 4.460 -0.018 0.000 0.320 54 C C -0.950 174.051 174.990 0.018 0.000 1.411 54 C CA -1.240 57.785 59.018 0.013 0.000 1.429 54 C CB 0.841 28.576 27.740 -0.007 0.000 1.812 54 C HN 0.260 nan 8.230 nan 0.000 0.454 55 P HA -0.090 nan 4.420 nan 0.000 0.219 55 P C 0.307 177.618 177.300 0.018 0.000 1.150 55 P CA 1.530 64.639 63.100 0.015 0.000 0.814 55 P CB 0.263 31.970 31.700 0.011 0.000 0.787 56 Q N 0.875 120.686 119.800 0.019 0.000 2.849 56 Q HA 0.271 4.600 4.340 -0.018 0.000 0.289 56 Q C -2.403 173.598 176.000 0.001 0.000 1.012 56 Q CA -2.146 53.669 55.803 0.019 0.000 0.899 56 Q CB 1.160 29.916 28.738 0.029 0.000 1.235 56 Q HN 0.161 nan 8.270 nan 0.000 0.457 57 P HA 0.329 nan 4.420 nan 0.000 0.271 57 P C -0.082 177.105 177.300 -0.188 0.000 1.216 57 P CA 0.512 63.545 63.100 -0.111 0.000 0.776 57 P CB 1.475 33.189 31.700 0.022 0.000 0.881 58 G N 1.781 110.225 108.800 -0.594 0.000 2.356 58 G HA2 0.156 4.105 3.960 -0.018 0.000 0.300 58 G HA3 0.156 4.105 3.960 -0.018 0.000 0.300 58 G C -1.352 173.321 174.900 -0.379 0.000 1.331 58 G CA -0.943 43.958 45.100 -0.331 0.000 0.905 58 G HN 0.422 nan 8.290 nan 0.000 0.587 59 I N 1.640 122.205 120.570 -0.009 0.000 2.436 59 I HA 0.365 4.525 4.170 -0.018 0.000 0.289 59 I C 1.454 177.529 176.117 -0.070 0.000 1.083 59 I CA 0.344 61.660 61.300 0.027 0.000 1.372 59 I CB 1.451 39.455 38.000 0.008 0.000 1.408 59 I HN 0.729 nan 8.210 nan 0.000 0.516 60 A N 5.114 127.774 122.820 -0.266 0.000 2.220 60 A HA 0.599 4.909 4.320 -0.018 0.000 0.211 60 A C 0.943 178.156 177.584 -0.618 0.000 1.176 60 A CA 0.657 52.450 52.037 -0.407 0.000 0.834 60 A CB 0.140 18.606 19.000 -0.891 0.000 0.868 60 A HN 0.873 nan 8.150 nan 0.000 0.488 61 G N -1.375 106.918 108.800 -0.844 0.000 2.325 61 G HA2 0.431 4.380 3.960 -0.018 0.000 0.295 61 G HA3 0.431 4.380 3.960 -0.018 0.000 0.295 61 G C -1.618 172.876 174.900 -0.676 0.000 1.274 61 G CA -0.581 43.733 45.100 -1.310 0.000 0.857 61 G HN 0.203 nan 8.290 nan 0.000 0.499 62 I N 0.564 120.820 120.570 -0.524 0.000 2.608 62 I HA 0.732 4.891 4.170 -0.018 0.000 0.295 62 I C 0.352 176.224 176.117 -0.409 0.000 1.049 62 I CA -0.841 60.292 61.300 -0.279 0.000 1.063 62 I CB 2.045 40.021 38.000 -0.040 0.000 1.248 62 I HN 0.949 nan 8.210 nan 0.000 0.424 63 A N 5.385 127.854 122.820 -0.585 0.000 2.530 63 A HA 0.960 5.269 4.320 -0.018 0.000 0.288 63 A C -1.108 176.186 177.584 -0.483 0.000 1.172 63 A CA -0.741 50.949 52.037 -0.578 0.000 0.733 63 A CB 2.073 20.703 19.000 -0.617 0.000 1.320 63 A HN 0.823 nan 8.150 nan 0.000 0.419 64 R N -0.412 120.022 120.500 -0.110 0.000 2.837 64 R HA 0.791 5.120 4.340 -0.018 0.000 0.271 64 R C -1.681 174.774 176.300 0.258 0.000 0.993 64 R CA -0.729 55.429 56.100 0.096 0.000 0.931 64 R CB 1.148 31.478 30.300 0.050 0.000 1.206 64 R HN 0.447 nan 8.270 nan 0.000 0.474 65 I N 1.977 122.676 120.570 0.216 0.000 2.352 65 I HA 0.125 4.284 4.170 -0.018 0.000 0.290 65 I C 1.017 177.193 176.117 0.098 0.000 1.036 65 I CA -0.329 61.057 61.300 0.143 0.000 1.336 65 I CB 1.907 39.931 38.000 0.040 0.000 1.407 65 I HN 0.923 nan 8.210 nan 0.000 0.497 66 T N 2.623 117.242 114.554 0.107 0.000 3.069 66 T HA 0.232 4.571 4.350 -0.018 0.000 0.252 66 T C 0.626 175.360 174.700 0.057 0.000 1.053 66 T CA -0.237 61.911 62.100 0.079 0.000 0.964 66 T CB 0.138 69.060 68.868 0.090 0.000 1.005 66 T HN 0.554 nan 8.240 nan 0.000 0.532 67 R N 0.509 121.049 120.500 0.068 0.000 2.523 67 R HA 0.623 4.952 4.340 -0.018 0.000 0.278 67 R C -0.907 175.447 176.300 0.090 0.000 1.150 67 R CA -0.480 55.654 56.100 0.056 0.000 0.987 67 R CB 1.427 31.745 30.300 0.030 0.000 1.232 67 R HN 0.247 nan 8.270 nan 0.000 0.424 68 A N 2.840 125.696 122.820 0.061 0.000 2.409 68 A HA 0.535 4.844 4.320 -0.018 0.000 0.246 68 A C 0.260 177.928 177.584 0.140 0.000 1.099 68 A CA 0.269 52.337 52.037 0.053 0.000 0.789 68 A CB 0.128 19.145 19.000 0.028 0.000 1.053 68 A HN 0.917 nan 8.150 nan 0.000 0.503 69 A N 0.015 122.874 122.820 0.066 0.000 2.587 69 A HA 0.441 4.750 4.320 -0.018 0.000 0.235 69 A C -0.143 177.551 177.584 0.183 0.000 1.044 69 A CA 1.207 53.283 52.037 0.065 0.000 0.754 69 A CB -0.779 18.208 19.000 -0.021 0.000 0.968 69 A HN 1.830 nan 8.150 nan 0.000 0.509 70 Y N -0.845 119.455 120.300 0.000 0.000 2.609 70 Y HA 0.668 5.207 4.550 -0.018 0.000 0.336 70 Y C -3.281 172.633 175.900 0.023 0.000 1.129 70 Y CA -3.436 54.670 58.100 0.009 0.000 1.040 70 Y CB 0.240 38.708 38.460 0.013 0.000 1.310 70 Y HN 0.405 nan 8.280 nan 0.000 0.460 71 P HA -0.058 nan 4.420 nan 0.000 0.258 71 P C -0.481 176.748 177.300 -0.118 0.000 1.172 71 P CA 0.576 63.668 63.100 -0.013 0.000 0.762 71 P CB 0.355 32.096 31.700 0.068 0.000 0.764 72 D N 6.473 126.798 120.400 -0.124 0.000 2.349 72 D HA -0.011 4.618 4.640 -0.018 0.000 0.266 72 D C -1.022 175.276 176.300 -0.003 0.000 1.293 72 D CA -1.895 52.030 54.000 -0.126 0.000 0.926 72 D CB 0.567 41.339 40.800 -0.047 0.000 1.090 72 D HN 0.251 nan 8.370 nan 0.000 0.502 73 P HA -0.158 nan 4.420 nan 0.000 0.220 73 P C 1.193 178.540 177.300 0.077 0.000 1.148 73 P CA 1.082 64.229 63.100 0.079 0.000 0.803 73 P CB -0.106 31.663 31.700 0.116 0.000 0.782 74 T N -2.316 112.281 114.554 0.071 0.000 2.929 74 T HA -0.037 4.302 4.350 -0.018 0.000 0.271 74 T C 2.010 176.776 174.700 0.111 0.000 1.085 74 T CA 1.163 63.326 62.100 0.105 0.000 1.125 74 T CB -0.961 68.000 68.868 0.155 0.000 0.874 74 T HN 0.050 nan 8.240 nan 0.000 0.494 75 A N 0.898 123.767 122.820 0.082 0.000 2.014 75 A HA 0.302 4.611 4.320 -0.018 0.000 0.218 75 A C 2.006 179.610 177.584 0.033 0.000 1.163 75 A CA 0.808 52.884 52.037 0.066 0.000 0.652 75 A CB -0.430 18.669 19.000 0.163 0.000 0.808 75 A HN 0.479 nan 8.150 nan 0.000 0.449 76 L N -0.434 120.833 121.223 0.074 0.000 2.585 76 L HA 0.220 4.549 4.340 -0.018 0.000 0.226 76 L C 0.168 177.114 176.870 0.126 0.000 1.113 76 L CA 0.260 55.150 54.840 0.083 0.000 0.876 76 L CB 0.026 42.127 42.059 0.070 0.000 1.072 76 L HN 0.176 nan 8.230 nan 0.000 0.468 77 D N 0.110 120.590 120.400 0.134 0.000 2.396 77 D HA 0.190 4.819 4.640 -0.018 0.000 0.225 77 D C -1.761 174.638 176.300 0.165 0.000 1.121 77 D CA -2.106 51.968 54.000 0.123 0.000 0.853 77 D CB 1.888 42.741 40.800 0.088 0.000 1.043 77 D HN -0.074 nan 8.370 nan 0.000 0.500 78 P HA -0.098 nan 4.420 nan 0.000 0.222 78 P C 0.940 178.228 177.300 -0.019 0.000 1.147 78 P CA 0.724 63.839 63.100 0.024 0.000 0.790 78 P CB 0.373 32.056 31.700 -0.027 0.000 0.780 79 E N 0.052 120.261 120.200 0.015 0.000 2.347 79 E HA -0.048 4.291 4.350 -0.018 0.000 0.196 79 E C 0.219 176.820 176.600 0.001 0.000 1.008 79 E CA 0.160 56.561 56.400 0.001 0.000 0.852 79 E CB 0.022 29.722 29.700 -0.000 0.000 0.783 79 E HN 0.263 nan 8.360 nan 0.000 0.505 80 S N -1.656 114.056 115.700 0.020 0.000 2.617 80 S HA 0.181 4.640 4.470 -0.018 0.000 0.283 80 S C 0.419 175.028 174.600 0.015 0.000 1.189 80 S CA -0.703 57.476 58.200 -0.034 0.000 1.036 80 S CB 0.955 64.155 63.200 -0.000 0.000 1.014 80 S HN 0.242 nan 8.310 nan 0.000 0.522 81 H N 0.157 119.040 119.070 -0.312 0.000 2.521 81 H HA -0.024 4.521 4.556 -0.018 0.000 0.286 81 H C 0.029 175.156 175.328 -0.334 0.000 1.034 81 H CA 1.047 56.870 56.048 -0.375 0.000 1.278 81 H CB -0.064 29.369 29.762 -0.548 0.000 1.386 81 H HN 0.678 nan 8.280 nan 0.000 0.567 82 Y N 0.072 120.419 120.300 0.078 0.000 2.532 82 Y HA 0.010 4.549 4.550 -0.018 0.000 0.283 82 Y C 1.129 177.021 175.900 -0.013 0.000 1.181 82 Y CA -0.568 57.515 58.100 -0.027 0.000 1.256 82 Y CB -0.819 37.581 38.460 -0.101 0.000 1.112 82 Y HN 0.300 nan 8.280 nan 0.000 0.521 83 H N 1.557 120.666 119.070 0.065 0.000 2.871 83 H HA 0.046 4.591 4.556 -0.018 0.000 0.355 83 H C -0.751 174.609 175.328 0.053 0.000 1.092 83 H CA 0.761 56.843 56.048 0.056 0.000 1.420 83 H CB 0.937 30.721 29.762 0.037 0.000 1.400 83 H HN 0.199 nan 8.280 nan 0.000 0.604 84 D N 2.801 122.783 120.400 -0.698 0.000 2.505 84 D HA 0.285 4.914 4.640 -0.018 0.000 0.250 84 D C 0.566 176.494 176.300 -0.619 0.000 1.164 84 D CA -0.124 53.625 54.000 -0.419 0.000 0.870 84 D CB 1.459 42.261 40.800 0.003 0.000 1.160 84 D HN 0.687 nan 8.370 nan 0.000 0.549 85 A N 4.413 127.035 122.820 -0.330 0.000 1.972 85 A HA -0.154 4.155 4.320 -0.018 0.000 0.219 85 A C 1.735 179.320 177.584 0.001 0.000 1.169 85 A CA 1.233 53.260 52.037 -0.017 0.000 0.635 85 A CB -0.109 18.999 19.000 0.181 0.000 0.810 85 A HN 0.586 nan 8.150 nan 0.000 0.446 86 K N -0.348 120.056 120.400 0.006 0.000 2.459 86 K HA 0.259 4.568 4.320 -0.018 0.000 0.193 86 K C 0.659 177.264 176.600 0.007 0.000 1.030 86 K CA 0.285 56.585 56.287 0.023 0.000 1.026 86 K CB -0.087 32.439 32.500 0.043 0.000 0.809 86 K HN 0.460 nan 8.250 nan 0.000 0.504 87 A N 1.684 124.500 122.820 -0.007 0.000 2.340 87 A HA 0.352 4.661 4.320 -0.018 0.000 0.268 87 A C 0.335 177.920 177.584 0.001 0.000 1.100 87 A CA -0.260 51.775 52.037 -0.003 0.000 0.803 87 A CB 0.466 19.484 19.000 0.030 0.000 1.043 87 A HN 0.234 nan 8.150 nan 0.000 0.488 88 T N -2.314 112.241 114.554 0.002 0.000 2.812 88 T HA 0.473 4.812 4.350 -0.018 0.000 0.294 88 T C 0.884 175.592 174.700 0.013 0.000 1.159 88 T CA 0.219 62.327 62.100 0.013 0.000 1.008 88 T CB 0.844 69.718 68.868 0.010 0.000 1.289 88 T HN 0.358 nan 8.240 nan 0.000 0.514 89 T N 0.408 114.975 114.554 0.020 0.000 2.746 89 T HA -0.092 4.247 4.350 -0.018 0.000 0.267 89 T C 1.347 176.055 174.700 0.013 0.000 1.039 89 T CA 1.602 63.716 62.100 0.023 0.000 1.142 89 T CB -0.463 68.420 68.868 0.026 0.000 0.866 89 T HN 0.747 nan 8.240 nan 0.000 0.444 90 D N 0.665 121.068 120.400 0.006 0.000 2.349 90 D HA 0.035 4.664 4.640 -0.018 0.000 0.215 90 D C 0.344 176.636 176.300 -0.013 0.000 1.016 90 D CA 0.643 54.643 54.000 -0.001 0.000 0.870 90 D CB 0.281 41.081 40.800 -0.001 0.000 0.917 90 D HN 0.319 nan 8.370 nan 0.000 0.524 91 K N 1.039 121.427 120.400 -0.019 0.000 2.992 91 K HA 0.146 4.455 4.320 -0.018 0.000 0.178 91 K C -0.908 175.658 176.600 -0.056 0.000 1.122 91 K CA -0.498 55.765 56.287 -0.040 0.000 0.926 91 K CB 0.822 33.301 32.500 -0.037 0.000 1.121 91 K HN -0.179 nan 8.250 nan 0.000 0.610 92 N N 2.690 121.352 118.700 -0.063 0.000 2.501 92 N HA 0.185 4.914 4.740 -0.018 0.000 0.245 92 N C -1.570 173.827 175.510 -0.188 0.000 0.974 92 N CA -2.028 50.976 53.050 -0.076 0.000 0.941 92 N CB 1.240 39.718 38.487 -0.013 0.000 1.122 92 N HN 0.171 nan 8.380 nan 0.000 0.507 93 P HA 0.024 nan 4.420 nan 0.000 0.233 93 P C -0.445 176.365 177.300 -0.817 0.000 1.167 93 P CA 0.507 63.209 63.100 -0.664 0.000 0.770 93 P CB 0.142 31.304 31.700 -0.896 0.000 0.837 94 W N 0.284 121.533 121.300 -0.085 0.000 2.516 94 W HA 0.467 5.116 4.660 -0.018 0.000 0.343 94 W C 0.260 176.697 176.519 -0.136 0.000 1.094 94 W CA -0.630 56.639 57.345 -0.127 0.000 1.250 94 W CB 1.093 30.463 29.460 -0.149 0.000 1.308 94 W HN -0.314 nan 8.180 nan 0.000 0.588 95 S N 0.725 116.499 115.700 0.123 0.000 2.599 95 S HA 0.897 5.356 4.470 -0.018 0.000 0.294 95 S C -0.756 173.757 174.600 -0.146 0.000 1.094 95 S CA -0.809 57.354 58.200 -0.061 0.000 0.931 95 S CB 1.809 64.974 63.200 -0.057 0.000 1.093 95 S HN 0.581 nan 8.310 nan 0.000 0.488 96 A N 0.923 123.527 122.820 -0.360 0.000 2.532 96 A HA 0.962 5.271 4.320 -0.018 0.000 0.290 96 A C -0.853 176.545 177.584 -0.310 0.000 1.143 96 A CA -0.837 50.987 52.037 -0.354 0.000 0.728 96 A CB 1.198 19.906 19.000 -0.488 0.000 1.317 96 A HN 1.340 nan 8.150 nan 0.000 0.414 97 V N -1.982 117.910 119.914 -0.037 0.000 3.159 97 V HA 0.781 4.890 4.120 -0.018 0.000 0.308 97 V C -1.651 174.595 176.094 0.254 0.000 1.190 97 V CA -0.990 61.387 62.300 0.128 0.000 1.037 97 V CB 2.063 33.857 31.823 -0.049 0.000 1.060 97 V HN 0.718 nan 8.190 nan 0.000 0.437 98 D N 1.327 121.889 120.400 0.271 0.000 2.198 98 D HA 0.744 5.373 4.640 -0.018 0.000 0.247 98 D C -0.181 176.255 176.300 0.228 0.000 1.010 98 D CA -0.035 54.120 54.000 0.259 0.000 0.880 98 D CB 2.160 43.084 40.800 0.207 0.000 1.209 98 D HN 1.052 nan 8.370 nan 0.000 0.451 99 V N -2.001 118.093 119.914 0.300 0.000 3.102 99 V HA 1.007 5.116 4.120 -0.018 0.000 0.312 99 V C -0.972 175.303 176.094 0.300 0.000 1.135 99 V CA -0.924 61.588 62.300 0.353 0.000 1.022 99 V CB 1.685 33.857 31.823 0.582 0.000 1.056 99 V HN 0.669 nan 8.190 nan 0.000 0.436 100 A N 0.511 123.486 122.820 0.257 0.000 2.539 100 A HA 0.763 5.072 4.320 -0.018 0.000 0.296 100 A C -0.962 176.719 177.584 0.161 0.000 1.073 100 A CA -0.718 51.437 52.037 0.195 0.000 0.700 100 A CB 1.223 20.305 19.000 0.138 0.000 1.296 100 A HN 1.518 nan 8.150 nan 0.000 0.405 101 H N 0.478 119.580 119.070 0.054 0.000 2.732 101 H HA 0.445 4.990 4.556 -0.018 0.000 0.351 101 H C 0.343 175.660 175.328 -0.019 0.000 1.090 101 H CA 0.998 57.040 56.048 -0.010 0.000 1.431 101 H CB 0.960 30.706 29.762 -0.028 0.000 1.447 101 H HN 0.206 nan 8.280 nan 0.000 0.582 102 V N 2.813 122.352 119.914 -0.626 0.000 3.029 102 V HA 0.179 4.288 4.120 -0.018 0.000 0.230 102 V C 0.048 175.851 176.094 -0.485 0.000 1.254 102 V CA 0.499 62.581 62.300 -0.364 0.000 1.276 102 V CB 0.369 32.074 31.823 -0.197 0.000 1.080 102 V HN 0.798 nan 8.190 nan 0.000 0.495 103 Q N -0.447 118.900 119.800 -0.755 0.000 2.438 103 Q HA 0.364 4.693 4.340 -0.018 0.000 0.272 103 Q C -1.347 174.463 176.000 -0.316 0.000 0.994 103 Q CA -0.158 55.442 55.803 -0.338 0.000 0.887 103 Q CB 2.473 31.196 28.738 -0.024 0.000 1.432 103 Q HN 0.308 nan 8.270 nan 0.000 0.392 104 T N 2.846 117.420 114.554 0.033 0.000 2.772 104 T HA 0.549 4.888 4.350 -0.018 0.000 0.288 104 T C -0.639 174.121 174.700 0.100 0.000 0.994 104 T CA -0.332 61.769 62.100 0.002 0.000 0.951 104 T CB 0.032 68.972 68.868 0.120 0.000 0.933 104 T HN 0.302 nan 8.240 nan 0.000 0.447 105 F N 5.545 125.483 119.950 -0.020 0.000 2.553 105 F HA 0.299 4.817 4.527 -0.016 0.000 0.356 105 F C -1.018 174.769 175.800 -0.023 0.000 1.142 105 F CA -2.095 55.886 58.000 -0.031 0.000 1.322 105 F CB -0.120 38.842 39.000 -0.063 0.000 1.126 105 F HN 0.493 nan 8.300 nan 0.000 0.599 106 P HA -0.099 nan 4.420 nan 0.000 0.216 106 P C -0.493 176.850 177.300 0.072 0.000 1.153 106 P CA 1.468 64.620 63.100 0.086 0.000 0.848 106 P CB 0.215 31.940 31.700 0.041 0.000 0.787 107 R N -1.615 118.930 120.500 0.075 0.000 2.621 107 R HA 0.523 4.852 4.340 -0.018 0.000 0.284 107 R C -1.199 175.147 176.300 0.077 0.000 0.998 107 R CA -0.996 55.135 56.100 0.052 0.000 0.895 107 R CB 1.071 31.378 30.300 0.012 0.000 1.195 107 R HN -0.336 nan 8.270 nan 0.000 0.450 108 V N 3.879 123.828 119.914 0.059 0.000 2.694 108 V HA -0.002 4.107 4.120 -0.018 0.000 0.306 108 V C 0.730 176.841 176.094 0.029 0.000 1.054 108 V CA 0.090 62.419 62.300 0.048 0.000 1.161 108 V CB 0.483 32.310 31.823 0.007 0.000 0.916 108 V HN 0.571 nan 8.190 nan 0.000 0.490 109 L N 5.562 126.809 121.223 0.040 0.000 2.356 109 L HA 0.290 4.619 4.340 -0.018 0.000 0.282 109 L C 0.739 177.607 176.870 -0.003 0.000 1.132 109 L CA -0.165 54.665 54.840 -0.016 0.000 0.923 109 L CB -0.397 41.626 42.059 -0.060 0.000 1.278 109 L HN 0.702 nan 8.230 nan 0.000 0.436 110 E N 1.339 121.537 120.200 -0.003 0.000 2.467 110 E HA -0.134 4.205 4.350 -0.018 0.000 0.264 110 E C 0.897 177.525 176.600 0.048 0.000 1.020 110 E CA -0.292 56.117 56.400 0.015 0.000 0.945 110 E CB 0.998 30.704 29.700 0.010 0.000 0.942 110 E HN 0.408 nan 8.360 nan 0.000 0.449 111 L N 3.932 125.210 121.223 0.092 0.000 2.042 111 L HA -0.133 4.196 4.340 -0.018 0.000 0.210 111 L C 1.977 178.891 176.870 0.073 0.000 1.076 111 L CA 2.588 57.513 54.840 0.143 0.000 0.749 111 L CB -0.922 41.254 42.059 0.195 0.000 0.893 111 L HN 0.734 nan 8.230 nan 0.000 0.432 112 G N -1.047 107.782 108.800 0.049 0.000 2.440 112 G HA2 -0.357 3.592 3.960 -0.018 0.000 0.218 112 G HA3 -0.357 3.592 3.960 -0.018 0.000 0.218 112 G C 1.765 176.673 174.900 0.013 0.000 1.154 112 G CA 0.883 46.000 45.100 0.029 0.000 0.767 112 G HN 0.379 nan 8.290 nan 0.000 0.552 113 R N 0.216 120.719 120.500 0.006 0.000 2.081 113 R HA 0.119 4.448 4.340 -0.018 0.000 0.235 113 R C 2.617 178.906 176.300 -0.018 0.000 1.131 113 R CA 1.009 57.101 56.100 -0.013 0.000 0.960 113 R CB -0.653 29.632 30.300 -0.026 0.000 0.856 113 R HN 0.409 nan 8.270 nan 0.000 0.436 114 L N 0.301 121.519 121.223 -0.009 0.000 2.046 114 L HA -0.175 4.154 4.340 -0.018 0.000 0.208 114 L C 2.215 179.078 176.870 -0.011 0.000 1.077 114 L CA 1.644 56.474 54.840 -0.018 0.000 0.747 114 L CB -0.423 41.639 42.059 0.005 0.000 0.896 114 L HN 0.175 nan 8.230 nan 0.000 0.432 115 K N -0.069 120.334 120.400 0.005 0.000 2.280 115 K HA -0.163 4.146 4.320 -0.018 0.000 0.202 115 K C 1.826 178.424 176.600 -0.002 0.000 1.047 115 K CA 0.922 57.211 56.287 0.004 0.000 0.942 115 K CB -0.081 32.428 32.500 0.014 0.000 0.739 115 K HN 0.472 nan 8.250 nan 0.000 0.457 116 Q N 0.499 120.295 119.800 -0.007 0.000 2.444 116 Q HA -0.009 4.321 4.340 -0.018 0.000 0.206 116 Q C -0.153 175.837 176.000 -0.016 0.000 0.948 116 Q CA 0.352 56.149 55.803 -0.010 0.000 0.946 116 Q CB 0.368 29.099 28.738 -0.012 0.000 1.027 116 Q HN 0.166 nan 8.270 nan 0.000 0.513 117 Q N -0.035 119.753 119.800 -0.020 0.000 2.377 117 Q HA 0.270 4.599 4.340 -0.018 0.000 0.249 117 Q C 0.370 176.360 176.000 -0.017 0.000 1.005 117 Q CA -0.108 55.680 55.803 -0.024 0.000 0.912 117 Q CB 1.360 30.076 28.738 -0.037 0.000 1.223 117 Q HN 0.189 nan 8.270 nan 0.000 0.459 118 A N 2.697 125.509 122.820 -0.013 0.000 2.070 118 A HA -0.071 4.239 4.320 -0.018 0.000 0.220 118 A C 1.756 179.336 177.584 -0.007 0.000 1.159 118 A CA 1.543 53.575 52.037 -0.008 0.000 0.656 118 A CB -0.255 18.741 19.000 -0.007 0.000 0.800 118 A HN 0.748 nan 8.150 nan 0.000 0.453 119 G N -0.947 107.846 108.800 -0.011 0.000 2.679 119 G HA2 0.147 4.096 3.960 -0.018 0.000 0.212 119 G HA3 0.147 4.096 3.960 -0.018 0.000 0.212 119 G C 1.023 175.919 174.900 -0.006 0.000 1.137 119 G CA 0.569 45.664 45.100 -0.008 0.000 0.787 119 G HN 0.465 nan 8.290 nan 0.000 0.534 120 L N 0.272 121.489 121.223 -0.009 0.000 2.857 120 L HA 0.246 4.575 4.340 -0.018 0.000 0.249 120 L C 2.195 179.064 176.870 -0.003 0.000 1.172 120 L CA -0.284 54.551 54.840 -0.007 0.000 0.980 120 L CB 0.844 42.891 42.059 -0.019 0.000 1.299 120 L HN 0.047 nan 8.230 nan 0.000 0.535 121 V N 0.683 120.596 119.914 -0.001 0.000 2.453 121 V HA -0.241 3.868 4.120 -0.018 0.000 0.252 121 V C 2.117 178.214 176.094 0.006 0.000 1.068 121 V CA 1.960 64.261 62.300 0.002 0.000 1.070 121 V CB -0.000 31.825 31.823 0.003 0.000 0.664 121 V HN 0.484 nan 8.190 nan 0.000 0.461 122 E N -0.248 119.957 120.200 0.007 0.000 2.489 122 E HA 0.094 4.433 4.350 -0.018 0.000 0.193 122 E C 0.564 177.171 176.600 0.011 0.000 1.057 122 E CA -0.157 56.250 56.400 0.012 0.000 0.866 122 E CB 0.138 29.846 29.700 0.012 0.000 0.916 122 E HN 0.488 nan 8.360 nan 0.000 0.500 123 L N 2.059 123.286 121.223 0.006 0.000 2.315 123 L HA 0.186 4.515 4.340 -0.018 0.000 0.283 123 L C -1.867 175.003 176.870 -0.000 0.000 1.089 123 L CA -1.780 53.061 54.840 0.002 0.000 0.833 123 L CB 1.107 43.166 42.059 -0.000 0.000 1.170 123 L HN -0.254 nan 8.230 nan 0.000 0.442 124 P HA -0.249 nan 4.420 nan 0.000 0.217 124 P C 1.582 178.875 177.300 -0.012 0.000 1.151 124 P CA 1.135 64.246 63.100 0.017 0.000 0.849 124 P CB 0.100 31.828 31.700 0.046 0.000 0.787 125 L N 0.166 121.360 121.223 -0.049 0.000 2.021 125 L HA -0.164 4.165 4.340 -0.018 0.000 0.215 125 L C 1.803 178.628 176.870 -0.074 0.000 1.074 125 L CA 2.003 56.774 54.840 -0.114 0.000 0.760 125 L CB -1.020 40.926 42.059 -0.187 0.000 0.889 125 L HN -0.046 nan 8.230 nan 0.000 0.433 126 V N -3.064 116.827 119.914 -0.039 0.000 3.577 126 V HA 0.184 4.293 4.120 -0.018 0.000 0.294 126 V C 0.570 176.663 176.094 -0.002 0.000 1.317 126 V CA -0.285 62.006 62.300 -0.015 0.000 1.169 126 V CB -0.901 30.916 31.823 -0.010 0.000 1.011 126 V HN 0.433 nan 8.190 nan 0.000 0.426 127 Q N 1.839 121.639 119.800 0.000 0.000 2.257 127 Q HA 0.346 4.675 4.340 -0.018 0.000 0.255 127 Q C -0.033 175.976 176.000 0.015 0.000 0.920 127 Q CA -0.516 55.294 55.803 0.011 0.000 0.927 127 Q CB 2.082 30.831 28.738 0.017 0.000 1.229 127 Q HN 0.520 nan 8.270 nan 0.000 0.433 128 K N 1.040 121.450 120.400 0.017 0.000 2.504 128 K HA -0.075 4.234 4.320 -0.018 0.000 0.278 128 K C 0.710 177.324 176.600 0.023 0.000 1.025 128 K CA 1.280 57.579 56.287 0.020 0.000 1.093 128 K CB -0.138 32.373 32.500 0.019 0.000 0.873 128 K HN 0.874 nan 8.250 nan 0.000 0.483 129 G N 2.227 111.042 108.800 0.025 0.000 2.189 129 G HA2 -0.324 3.625 3.960 -0.018 0.000 0.267 129 G HA3 -0.324 3.625 3.960 -0.018 0.000 0.267 129 G C 0.141 175.059 174.900 0.031 0.000 0.975 129 G CA 0.521 45.638 45.100 0.028 0.000 0.644 129 G HN 0.770 nan 8.290 nan 0.000 0.537 130 S N -0.121 115.596 115.700 0.029 0.000 2.549 130 S HA 0.518 4.977 4.470 -0.018 0.000 0.286 130 S C 1.302 175.923 174.600 0.035 0.000 1.314 130 S CA 0.106 58.326 58.200 0.034 0.000 1.062 130 S CB 0.438 63.653 63.200 0.025 0.000 0.865 130 S HN 0.334 nan 8.310 nan 0.000 0.498 131 R N 3.441 123.968 120.500 0.045 0.000 2.572 131 R HA 0.283 4.612 4.340 -0.018 0.000 0.370 131 R C -0.499 175.834 176.300 0.054 0.000 1.005 131 R CA -0.179 55.948 56.100 0.045 0.000 1.146 131 R CB -0.210 30.116 30.300 0.044 0.000 1.390 131 R HN 0.560 nan 8.270 nan 0.000 0.553 132 L N 2.098 123.361 121.223 0.066 0.000 2.360 132 L HA 0.063 4.392 4.340 -0.018 0.000 0.276 132 L C 1.297 178.210 176.870 0.071 0.000 1.121 132 L CA 0.206 55.103 54.840 0.094 0.000 0.845 132 L CB 1.243 43.386 42.059 0.140 0.000 1.143 132 L HN 0.130 nan 8.230 nan 0.000 0.452 133 S N 1.972 117.720 115.700 0.081 0.000 2.540 133 S HA 0.241 4.700 4.470 -0.018 0.000 0.218 133 S C 0.267 174.914 174.600 0.078 0.000 0.977 133 S CA -0.434 57.814 58.200 0.079 0.000 0.918 133 S CB 0.369 63.618 63.200 0.083 0.000 0.806 133 S HN 0.319 nan 8.310 nan 0.000 0.496 137 V N 0.602 120.359 119.914 -0.261 0.000 2.569 137 V HA 0.474 4.583 4.120 -0.018 0.000 0.301 137 V C 0.652 176.741 176.094 -0.007 0.000 1.044 137 V CA -0.166 62.131 62.300 -0.005 0.000 0.874 137 V CB 1.817 33.784 31.823 0.240 0.000 1.002 137 V HN 0.989 nan 8.190 nan 0.000 0.424 138 T N 2.851 117.412 114.554 0.012 0.000 2.860 138 T HA 0.259 4.599 4.350 -0.018 0.000 0.299 138 T C -1.752 173.005 174.700 0.096 0.000 1.045 138 T CA -1.291 60.823 62.100 0.023 0.000 1.071 138 T CB 1.363 70.237 68.868 0.011 0.000 0.985 138 T HN 0.401 nan 8.240 nan 0.000 0.537 139 P HA -0.088 nan 4.420 nan 0.000 0.216 139 P C 1.253 178.599 177.300 0.076 0.000 1.150 139 P CA 1.049 64.192 63.100 0.073 0.000 0.837 139 P CB 0.049 31.805 31.700 0.092 0.000 0.786 140 E N -0.527 119.712 120.200 0.064 0.000 2.110 140 E HA -0.182 4.158 4.350 -0.018 0.000 0.193 140 E C 2.097 178.738 176.600 0.069 0.000 0.988 140 E CA 1.197 57.630 56.400 0.055 0.000 0.804 140 E CB -0.868 28.852 29.700 0.033 0.000 0.745 140 E HN 0.411 nan 8.360 nan 0.000 0.458 141 Q N -0.788 119.064 119.800 0.086 0.000 2.172 141 Q HA -0.097 4.232 4.340 -0.018 0.000 0.200 141 Q C 1.826 177.916 176.000 0.150 0.000 0.964 141 Q CA 0.811 56.669 55.803 0.090 0.000 0.855 141 Q CB -0.234 28.558 28.738 0.090 0.000 0.918 141 Q HN 0.439 nan 8.270 nan 0.000 0.444 142 W N 1.064 122.358 121.300 -0.009 0.000 2.358 142 W HA -0.140 4.515 4.660 -0.008 0.000 0.303 142 W C 1.952 178.485 176.519 0.023 0.000 1.208 142 W CA 1.754 59.109 57.345 0.016 0.000 1.274 142 W CB -0.124 29.061 29.460 -0.458 0.000 1.138 142 W HN 0.156 nan 8.180 nan 0.000 0.515 143 A N 0.535 123.463 122.820 0.181 0.000 1.902 143 A HA -0.193 4.116 4.320 -0.018 0.000 0.217 143 A C 2.120 179.704 177.584 -0.001 0.000 1.181 143 A CA 2.670 54.763 52.037 0.093 0.000 0.623 143 A CB -1.363 17.682 19.000 0.075 0.000 0.818 143 A HN 0.316 nan 8.150 nan 0.000 0.443 144 V N -1.569 118.336 119.914 -0.015 0.000 2.515 144 V HA -0.152 3.958 4.120 -0.018 0.000 0.250 144 V C 2.118 178.135 176.094 -0.127 0.000 1.058 144 V CA 1.988 64.254 62.300 -0.057 0.000 1.064 144 V CB -0.664 31.134 31.823 -0.042 0.000 0.675 144 V HN 0.472 nan 8.190 nan 0.000 0.461 145 I N 0.077 120.536 120.570 -0.185 0.000 2.286 145 I HA -0.111 4.048 4.170 -0.018 0.000 0.245 145 I C 2.660 178.535 176.117 -0.403 0.000 1.104 145 I CA 1.712 62.792 61.300 -0.366 0.000 1.397 145 I CB -0.208 37.399 38.000 -0.656 0.000 1.072 145 I HN 0.333 nan 8.210 nan 0.000 0.417 146 V N 0.781 120.507 119.914 -0.312 0.000 2.667 146 V HA -0.150 3.959 4.120 -0.018 0.000 0.252 146 V C 2.420 178.387 176.094 -0.212 0.000 1.065 146 V CA 1.861 64.007 62.300 -0.257 0.000 1.083 146 V CB -0.140 31.622 31.823 -0.102 0.000 0.692 146 V HN 0.408 nan 8.190 nan 0.000 0.468 147 A N -0.579 122.147 122.820 -0.156 0.000 2.067 147 A HA 0.009 4.318 4.320 -0.018 0.000 0.217 147 A C 1.948 179.443 177.584 -0.149 0.000 1.156 147 A CA 1.392 53.357 52.037 -0.121 0.000 0.683 147 A CB -0.412 18.542 19.000 -0.078 0.000 0.808 147 A HN 0.532 nan 8.150 nan 0.000 0.455 148 L N -0.496 120.612 121.223 -0.191 0.000 2.313 148 L HA 0.095 4.424 4.340 -0.018 0.000 0.214 148 L C 2.226 178.954 176.870 -0.236 0.000 1.119 148 L CA 1.220 55.947 54.840 -0.187 0.000 0.809 148 L CB -0.498 41.447 42.059 -0.191 0.000 0.933 148 L HN 0.411 nan 8.230 nan 0.000 0.449 149 R N -0.739 119.559 120.500 -0.336 0.000 2.115 149 R HA -0.071 4.258 4.340 -0.018 0.000 0.230 149 R C 0.591 176.721 176.300 -0.283 0.000 1.111 149 R CA 0.505 56.336 56.100 -0.449 0.000 0.976 149 R CB -0.101 29.777 30.300 -0.702 0.000 0.870 149 R HN 0.205 nan 8.270 nan 0.000 0.445 150 L N 0.000 121.102 121.223 -0.202 0.000 2.949 150 L HA 0.000 4.329 4.340 -0.018 0.000 0.249 150 L CA 0.000 54.760 54.840 -0.133 0.000 0.813 150 L CB 0.000 41.998 42.059 -0.101 0.000 0.961 150 L HN 0.000 nan 8.230 nan 0.000 0.502