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 1afv_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAS LAVSLGQRAT IScRASESVD NYGISFMNWF QQKPGQPPKL DATA SEQUENCE LIYAASNLGS GVPARFSGSG SGTDFSLNIH PMEEEDTAMY FcQQSKEVPL DATA SEQUENCE TFGAGTKVEL KRADAAPTVS IFPPSSEQLT SGGASVVcFL NNFYPKDINV DATA SEQUENCE KWKIDGSERQ NGVLNSWTDQ DSKDSTYSMS STLTLTKDEY ERHNSYTcEA DATA SEQUENCE THKTSTSPIV KSFNRNE 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.301 176.300 0.002 0.000 2.045 1 D CA 0.000 54.002 54.000 0.003 0.000 0.868 1 D CB 0.000 40.805 40.800 0.009 0.000 0.688 2 I N 1.336 121.907 120.570 0.001 0.000 2.649 2 I HA 0.399 4.569 4.170 0.000 0.000 0.275 2 I C -1.195 174.924 176.117 0.004 0.000 1.153 2 I CA -0.784 60.517 61.300 0.001 0.000 1.069 2 I CB 0.854 38.850 38.000 -0.007 0.000 1.227 2 I HN 0.422 nan 8.210 nan 0.000 0.505 3 V N 6.697 126.620 119.914 0.015 0.000 2.814 3 V HA 0.015 4.135 4.120 0.000 0.000 0.307 3 V C 0.338 176.447 176.094 0.025 0.000 1.089 3 V CA 0.398 62.712 62.300 0.024 0.000 1.212 3 V CB 0.667 32.508 31.823 0.030 0.000 0.912 3 V HN 0.530 nan 8.190 nan 0.000 0.497 4 L N 4.009 125.250 121.223 0.029 0.000 2.372 4 L HA 0.421 4.761 4.340 0.000 0.000 0.274 4 L C -0.059 176.844 176.870 0.054 0.000 0.988 4 L CA -0.250 54.606 54.840 0.027 0.000 0.833 4 L CB 1.907 43.957 42.059 -0.016 0.000 1.236 4 L HN 0.598 nan 8.230 nan 0.000 0.410 5 T N 2.560 117.154 114.554 0.065 0.000 2.738 5 T HA 0.273 4.623 4.350 0.000 0.000 0.298 5 T C -0.148 174.613 174.700 0.100 0.000 0.962 5 T CA -0.322 61.824 62.100 0.077 0.000 0.972 5 T CB 0.843 69.752 68.868 0.069 0.000 0.928 5 T HN 0.459 nan 8.240 nan 0.000 0.474 6 Q N 2.140 122.008 119.800 0.113 0.000 2.274 6 Q HA 0.270 4.610 4.340 0.000 0.000 0.256 6 Q C 1.295 177.371 176.000 0.126 0.000 0.927 6 Q CA -0.573 55.320 55.803 0.149 0.000 0.939 6 Q CB 1.229 30.071 28.738 0.172 0.000 1.201 6 Q HN 0.897 nan 8.270 nan 0.000 0.426 7 S N 4.075 119.856 115.700 0.134 0.000 2.523 7 S HA -0.069 4.401 4.470 0.000 0.000 0.226 7 S C -1.326 173.318 174.600 0.074 0.000 1.062 7 S CA 0.660 58.918 58.200 0.096 0.000 1.207 7 S CB -1.584 61.672 63.200 0.093 0.000 1.151 7 S HN 0.599 nan 8.310 nan 0.000 0.408 8 P HA 0.612 nan 4.420 nan 0.000 0.290 8 P C 0.273 177.604 177.300 0.052 0.000 1.283 8 P CA -0.228 62.902 63.100 0.050 0.000 0.869 8 P CB 1.843 33.565 31.700 0.036 0.000 1.100 9 A N 2.478 125.322 122.820 0.040 0.000 1.930 9 A HA 0.050 4.370 4.320 0.000 0.000 0.217 9 A C 1.000 178.604 177.584 0.034 0.000 1.175 9 A CA 1.538 53.596 52.037 0.036 0.000 0.627 9 A CB -0.782 18.232 19.000 0.023 0.000 0.815 9 A HN 0.741 nan 8.150 nan 0.000 0.443 10 S N -2.392 113.328 115.700 0.033 0.000 2.579 10 S HA 0.707 5.178 4.470 0.000 0.000 0.272 10 S C -1.176 173.449 174.600 0.041 0.000 1.141 10 S CA -0.671 57.554 58.200 0.041 0.000 0.843 10 S CB 1.654 64.874 63.200 0.032 0.000 1.122 10 S HN 0.791 nan 8.310 nan 0.000 0.468 11 L N 0.980 122.235 121.223 0.052 0.000 2.543 11 L HA 0.788 5.129 4.340 0.000 0.000 0.265 11 L C -1.045 175.862 176.870 0.063 0.000 0.945 11 L CA -0.307 54.558 54.840 0.041 0.000 0.869 11 L CB 1.789 43.856 42.059 0.014 0.000 1.294 11 L HN 1.127 nan 8.230 nan 0.000 0.405 12 A N 5.062 127.926 122.820 0.073 0.000 2.280 12 A HA 0.694 5.014 4.320 0.000 0.000 0.320 12 A C -0.944 176.677 177.584 0.062 0.000 1.366 12 A CA -0.445 51.656 52.037 0.106 0.000 0.938 12 A CB 0.507 19.603 19.000 0.161 0.000 1.157 12 A HN 0.471 nan 8.150 nan 0.000 0.536 13 V N 3.268 123.204 119.914 0.036 0.000 2.350 13 V HA 0.238 4.359 4.120 0.000 0.000 0.276 13 V C 0.646 176.732 176.094 -0.013 0.000 1.028 13 V CA -0.444 61.855 62.300 -0.001 0.000 0.860 13 V CB 1.082 32.885 31.823 -0.034 0.000 0.990 13 V HN 0.889 nan 8.190 nan 0.000 0.453 14 S N 4.536 120.227 115.700 -0.015 0.000 2.573 14 S HA 0.287 4.757 4.470 0.000 0.000 0.277 14 S C 0.070 174.636 174.600 -0.056 0.000 1.346 14 S CA -0.405 57.775 58.200 -0.034 0.000 1.034 14 S CB 0.598 63.784 63.200 -0.024 0.000 0.879 14 S HN 0.590 nan 8.310 nan 0.000 0.528 15 L N 2.499 123.680 121.223 -0.071 0.000 2.516 15 L HA 0.336 4.676 4.340 0.000 0.000 0.288 15 L C 1.492 178.307 176.870 -0.091 0.000 1.246 15 L CA 1.903 56.693 54.840 -0.084 0.000 0.844 15 L CB -0.456 41.554 42.059 -0.083 0.000 1.106 15 L HN 0.945 nan 8.230 nan 0.000 0.509 16 G N 1.445 110.170 108.800 -0.125 0.000 2.302 16 G HA2 -0.298 3.662 3.960 0.000 0.000 0.263 16 G HA3 -0.298 3.662 3.960 0.000 0.000 0.263 16 G C 0.536 175.336 174.900 -0.165 0.000 0.995 16 G CA 0.697 45.703 45.100 -0.157 0.000 0.622 16 G HN 0.702 nan 8.290 nan 0.000 0.538 17 Q N -0.493 119.248 119.800 -0.098 0.000 2.189 17 Q HA 0.521 4.861 4.340 0.000 0.000 0.193 17 Q C 0.531 176.530 176.000 -0.002 0.000 1.034 17 Q CA -0.690 55.099 55.803 -0.024 0.000 1.062 17 Q CB 0.843 29.573 28.738 -0.013 0.000 1.118 17 Q HN 0.416 nan 8.270 nan 0.000 0.569 18 R N -0.061 120.478 120.500 0.065 0.000 2.295 18 R HA 0.531 4.871 4.340 0.000 0.000 0.324 18 R C -1.430 174.845 176.300 -0.042 0.000 0.968 18 R CA -0.210 55.917 56.100 0.045 0.000 0.837 18 R CB 0.971 31.308 30.300 0.062 0.000 1.133 18 R HN 0.606 nan 8.270 nan 0.000 0.450 19 A N 3.498 126.261 122.820 -0.095 0.000 2.289 19 A HA 0.436 4.756 4.320 0.000 0.000 0.298 19 A C -0.714 176.775 177.584 -0.158 0.000 1.208 19 A CA -0.329 51.631 52.037 -0.129 0.000 0.845 19 A CB 1.214 20.107 19.000 -0.179 0.000 1.125 19 A HN 0.739 nan 8.150 nan 0.000 0.517 20 T N 3.793 118.268 114.554 -0.131 0.000 2.847 20 T HA 0.557 4.907 4.350 0.000 0.000 0.291 20 T C -0.242 174.386 174.700 -0.120 0.000 0.998 20 T CA -0.090 61.926 62.100 -0.140 0.000 0.967 20 T CB 0.368 69.180 68.868 -0.094 0.000 0.954 20 T HN 0.627 nan 8.240 nan 0.000 0.441 21 I N 0.686 121.152 120.570 -0.174 0.000 2.646 21 I HA 0.901 5.072 4.170 0.000 0.000 0.299 21 I C -0.091 176.028 176.117 0.003 0.000 1.036 21 I CA -1.021 60.231 61.300 -0.081 0.000 1.074 21 I CB 2.329 40.264 38.000 -0.109 0.000 1.258 21 I HN 0.593 nan 8.210 nan 0.000 0.430 22 S N 3.761 119.574 115.700 0.188 0.000 2.568 22 S HA 0.695 5.165 4.470 0.000 0.000 0.293 22 S C -0.999 173.872 174.600 0.452 0.000 1.089 22 S CA -0.700 57.697 58.200 0.330 0.000 0.945 22 S CB 1.827 65.138 63.200 0.185 0.000 1.077 22 S HN 0.919 nan 8.310 nan 0.000 0.485 23 c N 2.351 121.247 118.600 0.494 0.000 2.364 23 c HA 0.751 5.321 4.570 0.000 0.000 0.324 23 c C -0.412 173.828 174.090 0.250 0.000 1.234 23 c CA -0.415 56.073 56.329 0.264 0.000 1.417 23 c CB 0.451 42.927 42.510 -0.056 0.000 2.101 23 c HN 1.067 nan 8.230 nan 0.000 0.466 24 R N 4.319 124.919 120.500 0.166 0.000 2.409 24 R HA 0.674 5.015 4.340 0.000 0.000 0.313 24 R C -0.260 176.109 176.300 0.114 0.000 0.953 24 R CA -0.132 56.058 56.100 0.151 0.000 0.849 24 R CB 1.331 31.694 30.300 0.105 0.000 1.171 24 R HN 0.897 nan 8.270 nan 0.000 0.458 25 A N 2.111 125.014 122.820 0.138 0.000 2.316 25 A HA 0.199 4.519 4.320 0.000 0.000 0.284 25 A C 1.130 178.756 177.584 0.071 0.000 1.115 25 A CA -0.157 51.934 52.037 0.091 0.000 0.812 25 A CB 0.953 20.016 19.000 0.105 0.000 1.064 25 A HN 0.952 nan 8.150 nan 0.000 0.489 26 S N 0.888 116.617 115.700 0.048 0.000 2.474 26 S HA -0.029 4.442 4.470 0.000 0.000 0.235 26 S C 0.420 175.042 174.600 0.038 0.000 0.997 26 S CA 1.302 59.525 58.200 0.038 0.000 0.949 26 S CB -0.321 62.896 63.200 0.029 0.000 0.766 26 S HN 0.762 nan 8.310 nan 0.000 0.517 27 E N 0.171 120.398 120.200 0.045 0.000 2.433 27 E HA 0.472 4.822 4.350 0.000 0.000 0.273 27 E C -1.439 175.204 176.600 0.071 0.000 0.950 27 E CA -0.813 55.614 56.400 0.045 0.000 0.796 27 E CB 1.658 31.377 29.700 0.030 0.000 1.330 27 E HN 0.058 nan 8.360 nan 0.000 0.455 28 S N 0.737 116.475 115.700 0.064 0.000 2.455 28 S HA 0.088 4.559 4.470 0.000 0.000 0.278 28 S C 0.467 175.129 174.600 0.103 0.000 1.216 28 S CA -0.677 57.577 58.200 0.090 0.000 1.055 28 S CB 0.104 63.337 63.200 0.054 0.000 0.939 28 S HN 0.432 nan 8.310 nan 0.000 0.494 29 V N 2.010 122.022 119.914 0.163 0.000 3.226 29 V HA 0.413 4.533 4.120 0.000 0.000 0.385 29 V C -0.372 175.823 176.094 0.169 0.000 1.268 29 V CA -0.576 61.804 62.300 0.134 0.000 1.443 29 V CB -1.211 30.643 31.823 0.052 0.000 1.290 29 V HN 0.579 nan 8.190 nan 0.000 0.490 30 D N 1.815 122.289 120.400 0.123 0.000 2.217 30 D HA 0.604 5.245 4.640 0.000 0.000 0.248 30 D C -0.390 175.937 176.300 0.046 0.000 1.008 30 D CA -0.046 53.996 54.000 0.070 0.000 0.914 30 D CB 1.507 42.328 40.800 0.036 0.000 1.182 30 D HN 0.384 nan 8.370 nan 0.000 0.451 31 N N 0.676 119.377 118.700 0.001 0.000 3.186 31 N HA 0.027 4.767 4.740 0.000 0.000 0.230 31 N C -1.348 174.081 175.510 -0.135 0.000 1.062 31 N CA -0.398 52.548 53.050 -0.173 0.000 1.084 31 N CB 0.361 38.774 38.487 -0.124 0.000 1.662 31 N HN 0.381 nan 8.380 nan 0.000 0.627 32 Y N 0.948 121.320 120.300 0.120 0.000 3.225 32 Y HA -0.186 4.365 4.550 0.000 0.000 0.211 32 Y C 1.407 177.333 175.900 0.044 0.000 1.223 32 Y CA 1.413 59.565 58.100 0.086 0.000 1.284 32 Y CB -1.999 36.530 38.460 0.114 0.000 1.367 32 Y HN 0.911 nan 8.280 nan 0.000 0.566 33 G N -0.254 108.603 108.800 0.096 0.000 2.246 33 G HA2 -0.237 3.723 3.960 0.000 0.000 0.273 33 G HA3 -0.237 3.723 3.960 0.000 0.000 0.273 33 G C -0.176 174.696 174.900 -0.048 0.000 1.055 33 G CA 0.172 45.290 45.100 0.030 0.000 0.851 33 G HN 0.620 nan 8.290 nan 0.000 0.500 34 I N 0.023 120.502 120.570 -0.152 0.000 2.571 34 I HA 0.267 4.438 4.170 0.000 0.000 0.289 34 I C -0.143 175.641 176.117 -0.556 0.000 1.115 34 I CA -0.770 60.275 61.300 -0.424 0.000 1.045 34 I CB 2.293 39.851 38.000 -0.736 0.000 1.238 34 I HN 0.039 nan 8.210 nan 0.000 0.424 35 S N 5.903 121.387 115.700 -0.360 0.000 2.409 35 S HA 0.400 4.870 4.470 0.000 0.000 0.308 35 S C -0.286 174.134 174.600 -0.300 0.000 1.080 35 S CA -0.393 57.729 58.200 -0.131 0.000 1.081 35 S CB -0.240 63.108 63.200 0.247 0.000 1.009 35 S HN 0.298 nan 8.310 nan 0.000 0.502 36 F N 3.213 123.131 119.950 -0.054 0.000 2.626 36 F HA 0.366 4.894 4.527 0.000 0.000 0.353 36 F C 0.226 175.864 175.800 -0.270 0.000 1.230 36 F CA -0.586 57.345 58.000 -0.115 0.000 1.298 36 F CB -0.189 38.765 39.000 -0.077 0.000 1.670 36 F HN 0.377 nan 8.300 nan 0.000 0.633 37 M N 2.985 122.392 119.600 -0.322 0.000 2.142 37 M HA 0.440 4.920 4.480 0.000 0.000 0.299 37 M C -1.402 174.653 176.300 -0.408 0.000 0.960 37 M CA -0.615 54.317 55.300 -0.612 0.000 0.920 37 M CB 0.686 32.373 32.600 -1.521 0.000 1.541 37 M HN 0.051 nan 8.290 nan 0.000 0.429 38 N N 3.610 122.113 118.700 -0.328 0.000 2.430 38 N HA 0.512 5.252 4.740 0.000 0.000 0.298 38 N C -1.771 173.554 175.510 -0.308 0.000 1.130 38 N CA -0.084 52.837 53.050 -0.214 0.000 0.894 38 N CB 1.175 39.611 38.487 -0.086 0.000 1.209 38 N HN 0.705 nan 8.380 nan 0.000 0.503 39 W N 0.977 122.187 121.300 -0.150 0.000 2.600 39 W HA 0.509 5.169 4.660 0.000 0.000 0.325 39 W C -0.725 175.707 176.519 -0.146 0.000 1.034 39 W CA -0.545 56.799 57.345 -0.002 0.000 1.226 39 W CB 0.903 30.388 29.460 0.042 0.000 1.379 39 W HN 0.318 nan 8.180 nan 0.000 0.466 40 F N 1.552 121.762 119.950 0.432 0.000 2.579 40 F HA 0.505 5.032 4.527 0.000 0.000 0.324 40 F C 0.201 176.172 175.800 0.286 0.000 1.058 40 F CA -1.181 57.005 58.000 0.310 0.000 0.944 40 F CB 1.949 41.123 39.000 0.289 0.000 1.245 40 F HN 0.291 nan 8.300 nan 0.000 0.477 41 Q N 1.079 121.029 119.800 0.249 0.000 2.399 41 Q HA 0.653 4.993 4.340 0.000 0.000 0.276 41 Q C -1.656 174.334 176.000 -0.017 0.000 1.098 41 Q CA -0.946 54.738 55.803 -0.199 0.000 0.827 41 Q CB 2.885 31.372 28.738 -0.418 0.000 1.386 41 Q HN 0.676 nan 8.270 nan 0.000 0.443 42 Q N 1.508 121.252 119.800 -0.094 0.000 2.296 42 Q HA 0.307 4.648 4.340 0.000 0.000 0.254 42 Q C -1.481 174.525 176.000 0.010 0.000 0.936 42 Q CA -0.787 55.047 55.803 0.052 0.000 0.834 42 Q CB 1.524 30.409 28.738 0.245 0.000 1.340 42 Q HN 0.554 nan 8.270 nan 0.000 0.428 43 K N 4.281 124.687 120.400 0.010 0.000 2.205 43 K HA 0.382 4.702 4.320 0.000 0.000 0.279 43 K C -2.408 174.213 176.600 0.036 0.000 1.027 43 K CA -1.904 54.395 56.287 0.019 0.000 0.932 43 K CB 0.972 33.482 32.500 0.016 0.000 1.032 43 K HN 0.510 nan 8.250 nan 0.000 0.466 44 P HA -0.099 nan 4.420 nan 0.000 0.260 44 P C 0.662 177.983 177.300 0.035 0.000 1.172 44 P CA 0.876 64.006 63.100 0.050 0.000 0.760 44 P CB 0.389 32.126 31.700 0.061 0.000 0.773 45 G N 2.360 111.177 108.800 0.028 0.000 2.258 45 G HA2 -0.182 3.779 3.960 0.000 0.000 0.233 45 G HA3 -0.182 3.779 3.960 0.000 0.000 0.233 45 G C 0.066 174.970 174.900 0.006 0.000 1.006 45 G CA 0.274 45.384 45.100 0.016 0.000 0.620 45 G HN 0.794 nan 8.290 nan 0.000 0.511 46 Q N 0.959 120.764 119.800 0.008 0.000 2.306 46 Q HA 0.774 5.115 4.340 0.000 0.000 0.269 46 Q C -2.777 173.219 176.000 -0.007 0.000 1.053 46 Q CA -2.141 53.663 55.803 0.002 0.000 0.879 46 Q CB 2.497 31.240 28.738 0.008 0.000 1.344 46 Q HN 0.279 nan 8.270 nan 0.000 0.464 47 P HA 0.283 nan 4.420 nan 0.000 0.276 47 P C -2.465 174.831 177.300 -0.007 0.000 1.261 47 P CA -1.246 61.833 63.100 -0.035 0.000 0.800 47 P CB -0.268 31.412 31.700 -0.033 0.000 1.066 48 P HA 0.159 nan 4.420 nan 0.000 0.271 48 P C -0.517 176.881 177.300 0.162 0.000 1.233 48 P CA 0.451 63.587 63.100 0.061 0.000 0.795 48 P CB 0.210 31.866 31.700 -0.074 0.000 0.936 49 K N 1.113 121.683 120.400 0.283 0.000 2.565 49 K HA 0.428 4.748 4.320 0.000 0.000 0.249 49 K C -1.614 175.151 176.600 0.275 0.000 0.958 49 K CA -0.696 55.727 56.287 0.227 0.000 0.806 49 K CB 0.509 33.052 32.500 0.072 0.000 1.194 49 K HN 0.227 nan 8.250 nan 0.000 0.434 50 L N 5.918 127.245 121.223 0.174 0.000 2.410 50 L HA 0.259 4.599 4.340 0.000 0.000 0.273 50 L C -0.291 176.485 176.870 -0.156 0.000 1.144 50 L CA 0.552 55.232 54.840 -0.266 0.000 0.863 50 L CB 0.245 42.162 42.059 -0.236 0.000 1.140 50 L HN 0.930 nan 8.230 nan 0.000 0.463 51 L N 5.140 126.250 121.223 -0.188 0.000 2.453 51 L HA 0.311 4.651 4.340 0.000 0.000 0.190 51 L C -0.001 176.843 176.870 -0.043 0.000 1.093 51 L CA -0.004 54.756 54.840 -0.133 0.000 0.834 51 L CB 0.071 42.046 42.059 -0.139 0.000 1.090 51 L HN 0.432 nan 8.230 nan 0.000 0.489 52 I N 0.073 120.638 120.570 -0.009 0.000 2.498 52 I HA 0.263 4.433 4.170 0.000 0.000 0.290 52 I C -1.116 175.004 176.117 0.006 0.000 1.032 52 I CA -0.602 60.699 61.300 0.002 0.000 1.073 52 I CB 1.751 39.810 38.000 0.098 0.000 1.251 52 I HN 0.045 nan 8.210 nan 0.000 0.426 53 Y N 2.865 123.147 120.300 -0.031 0.000 2.509 53 Y HA 0.776 5.326 4.550 0.000 0.000 0.341 53 Y C 0.633 176.532 175.900 -0.000 0.000 1.038 53 Y CA -1.256 56.821 58.100 -0.038 0.000 1.089 53 Y CB 1.376 39.817 38.460 -0.030 0.000 1.241 53 Y HN 0.754 nan 8.280 nan 0.000 0.468 54 A N 1.402 124.285 122.820 0.104 0.000 2.872 54 A HA 0.043 4.364 4.320 0.000 0.000 0.273 54 A C 1.562 179.102 177.584 -0.073 0.000 1.442 54 A CA 1.656 53.680 52.037 -0.023 0.000 0.801 54 A CB -2.250 16.747 19.000 -0.005 0.000 1.031 54 A HN 2.790 nan 8.150 nan 0.000 0.582 55 A N -3.127 119.671 122.820 -0.037 0.000 3.870 55 A HA -0.183 4.137 4.320 0.000 0.000 0.246 55 A C 2.181 179.855 177.584 0.150 0.000 0.669 55 A CA 2.924 55.019 52.037 0.096 0.000 1.221 55 A CB -2.268 16.881 19.000 0.247 0.000 1.199 55 A HN 2.588 nan 8.150 nan 0.000 0.685 56 S N -1.875 113.830 115.700 0.009 0.000 2.820 56 S HA 0.252 4.722 4.470 0.000 0.000 0.265 56 S C -0.090 174.421 174.600 -0.148 0.000 1.043 56 S CA 0.312 58.496 58.200 -0.027 0.000 1.245 56 S CB -0.214 62.981 63.200 -0.008 0.000 1.187 56 S HN 0.588 nan 8.310 nan 0.000 0.673 57 N N 2.538 121.042 118.700 -0.327 0.000 2.401 57 N HA 0.284 5.024 4.740 0.000 0.000 0.255 57 N C -0.883 174.220 175.510 -0.680 0.000 1.110 57 N CA -0.255 52.438 53.050 -0.595 0.000 0.949 57 N CB 1.268 39.165 38.487 -0.984 0.000 1.110 57 N HN 0.305 nan 8.380 nan 0.000 0.490 58 L N 2.369 123.409 121.223 -0.304 0.000 2.456 58 L HA 0.203 4.543 4.340 0.000 0.000 0.272 58 L C 1.071 177.941 176.870 0.001 0.000 1.189 58 L CA 0.296 55.068 54.840 -0.113 0.000 0.846 58 L CB 0.420 42.472 42.059 -0.012 0.000 1.111 58 L HN 0.497 nan 8.230 nan 0.000 0.475 59 G N 2.559 111.445 108.800 0.144 0.000 2.580 59 G HA2 0.308 4.268 3.960 0.000 0.000 0.278 59 G HA3 0.308 4.268 3.960 0.000 0.000 0.278 59 G C -0.621 174.384 174.900 0.176 0.000 1.212 59 G CA -0.635 44.659 45.100 0.322 0.000 0.939 59 G HN 0.679 nan 8.290 nan 0.000 0.513 60 S N -0.621 115.161 115.700 0.136 0.000 2.488 60 S HA 0.441 4.911 4.470 0.000 0.000 0.278 60 S C 1.116 175.750 174.600 0.057 0.000 1.259 60 S CA 0.794 59.043 58.200 0.082 0.000 1.061 60 S CB 0.752 63.984 63.200 0.054 0.000 0.910 60 S HN 1.900 nan 8.310 nan 0.000 0.491 61 G N 2.233 111.066 108.800 0.055 0.000 2.182 61 G HA2 -0.199 3.761 3.960 0.000 0.000 0.248 61 G HA3 -0.199 3.761 3.960 0.000 0.000 0.248 61 G C -0.181 174.747 174.900 0.047 0.000 1.042 61 G CA -0.132 44.996 45.100 0.046 0.000 0.775 61 G HN 0.703 nan 8.290 nan 0.000 0.501 62 V N 1.937 121.885 119.914 0.057 0.000 2.448 62 V HA 0.544 4.664 4.120 0.000 0.000 0.295 62 V C -1.268 174.902 176.094 0.127 0.000 1.025 62 V CA -1.692 60.641 62.300 0.055 0.000 0.859 62 V CB 1.890 33.720 31.823 0.012 0.000 0.988 62 V HN 0.271 nan 8.190 nan 0.000 0.431 63 P HA 0.064 nan 4.420 nan 0.000 0.266 63 P C 0.700 178.124 177.300 0.206 0.000 1.195 63 P CA 0.017 63.236 63.100 0.198 0.000 0.768 63 P CB 1.107 32.946 31.700 0.231 0.000 0.838 64 A N 3.979 126.864 122.820 0.109 0.000 2.139 64 A HA -0.223 4.098 4.320 0.000 0.000 0.221 64 A C 2.256 179.873 177.584 0.055 0.000 1.159 64 A CA 1.609 53.691 52.037 0.077 0.000 0.662 64 A CB -1.004 18.021 19.000 0.042 0.000 0.796 64 A HN 0.709 nan 8.150 nan 0.000 0.463 65 R N -1.304 119.206 120.500 0.016 0.000 2.170 65 R HA -0.109 4.231 4.340 0.000 0.000 0.242 65 R C -0.482 175.672 176.300 -0.244 0.000 1.145 65 R CA 0.926 56.941 56.100 -0.141 0.000 0.984 65 R CB -0.371 29.772 30.300 -0.261 0.000 0.869 65 R HN 0.345 nan 8.270 nan 0.000 0.455 66 F N 1.680 121.620 119.950 -0.016 0.000 2.411 66 F HA 0.258 4.785 4.527 0.000 0.000 0.350 66 F C 0.212 175.976 175.800 -0.060 0.000 1.114 66 F CA -0.392 57.582 58.000 -0.044 0.000 1.135 66 F CB 1.699 40.693 39.000 -0.011 0.000 1.120 66 F HN 0.052 nan 8.300 nan 0.000 0.495 67 S N 1.333 117.058 115.700 0.042 0.000 2.570 67 S HA 0.934 5.404 4.470 0.000 0.000 0.286 67 S C -0.470 174.089 174.600 -0.068 0.000 1.099 67 S CA -0.924 57.268 58.200 -0.013 0.000 0.913 67 S CB 1.845 65.021 63.200 -0.040 0.000 1.085 67 S HN 0.860 nan 8.310 nan 0.000 0.480 68 G N 0.349 109.124 108.800 -0.041 0.000 2.481 68 G HA2 0.743 4.704 3.960 0.000 0.000 0.315 68 G HA3 0.743 4.704 3.960 0.000 0.000 0.315 68 G C -0.896 174.025 174.900 0.036 0.000 1.231 68 G CA -0.798 44.292 45.100 -0.017 0.000 0.968 68 G HN 1.529 nan 8.290 nan 0.000 0.482 69 S N -1.045 114.724 115.700 0.115 0.000 2.543 69 S HA 0.925 5.395 4.470 0.000 0.000 0.274 69 S C -0.301 174.423 174.600 0.208 0.000 1.149 69 S CA -0.145 58.120 58.200 0.109 0.000 0.866 69 S CB 1.681 64.892 63.200 0.019 0.000 1.111 69 S HN 2.493 nan 8.310 nan 0.000 0.457 70 G N -0.039 108.810 108.800 0.083 0.000 2.361 70 G HA2 0.505 4.465 3.960 0.000 0.000 0.305 70 G HA3 0.505 4.465 3.960 0.000 0.000 0.305 70 G C -1.097 173.585 174.900 -0.363 0.000 1.367 70 G CA -0.026 44.933 45.100 -0.236 0.000 0.951 70 G HN 1.816 nan 8.290 nan 0.000 0.615 71 S N -1.167 113.972 115.700 -0.935 0.000 2.560 71 S HA 0.669 5.140 4.470 0.000 0.000 0.283 71 S C 1.074 175.402 174.600 -0.453 0.000 1.141 71 S CA 1.189 59.142 58.200 -0.411 0.000 0.902 71 S CB 0.865 63.951 63.200 -0.189 0.000 1.104 71 S HN 2.904 nan 8.310 nan 0.000 0.454 72 G N 3.934 112.727 108.800 -0.011 0.000 4.011 72 G HA2 -0.376 3.584 3.960 0.000 0.000 0.348 72 G HA3 -0.376 3.584 3.960 0.000 0.000 0.348 72 G C 1.026 176.011 174.900 0.143 0.000 1.310 72 G CA 1.556 46.696 45.100 0.067 0.000 1.056 72 G HN 1.268 nan 8.290 nan 0.000 0.728 73 T N 0.689 115.217 114.554 -0.043 0.000 3.000 73 T HA 0.284 4.635 4.350 0.000 0.000 0.248 73 T C 0.213 174.912 174.700 -0.001 0.000 1.034 73 T CA 0.795 62.925 62.100 0.051 0.000 1.060 73 T CB 0.319 69.200 68.868 0.023 0.000 0.983 73 T HN 0.476 nan 8.240 nan 0.000 0.482 74 D N 0.745 120.973 120.400 -0.287 0.000 2.308 74 D HA 0.542 5.183 4.640 0.000 0.000 0.242 74 D C -1.234 174.756 176.300 -0.517 0.000 1.059 74 D CA -0.192 53.683 54.000 -0.209 0.000 0.830 74 D CB 1.481 42.205 40.800 -0.126 0.000 1.161 74 D HN 0.126 nan 8.370 nan 0.000 0.494 75 F N 0.061 120.096 119.950 0.141 0.000 2.629 75 F HA 0.477 5.005 4.527 0.000 0.000 0.316 75 F C 0.175 176.188 175.800 0.355 0.000 1.081 75 F CA -0.640 57.503 58.000 0.239 0.000 0.954 75 F CB 2.157 41.323 39.000 0.277 0.000 1.337 75 F HN 0.001 nan 8.300 nan 0.000 0.474 76 S N 2.098 118.104 115.700 0.510 0.000 2.566 76 S HA 0.449 4.919 4.470 0.000 0.000 0.273 76 S C -1.915 172.521 174.600 -0.273 0.000 1.157 76 S CA -0.596 57.708 58.200 0.173 0.000 0.938 76 S CB 1.894 65.120 63.200 0.043 0.000 1.087 76 S HN 0.572 nan 8.310 nan 0.000 0.474 77 L N 4.194 124.844 121.223 -0.955 0.000 2.265 77 L HA 0.514 4.855 4.340 0.000 0.000 0.289 77 L C -0.681 175.846 176.870 -0.571 0.000 1.033 77 L CA -0.212 53.944 54.840 -1.140 0.000 0.814 77 L CB 0.664 41.583 42.059 -1.899 0.000 1.203 77 L HN 0.717 nan 8.230 nan 0.000 0.423 78 N N 6.467 124.959 118.700 -0.347 0.000 2.417 78 N HA 0.406 5.146 4.740 0.000 0.000 0.274 78 N C -1.131 174.255 175.510 -0.207 0.000 0.987 78 N CA -0.477 52.434 53.050 -0.232 0.000 0.912 78 N CB 1.563 39.953 38.487 -0.162 0.000 1.177 78 N HN 0.587 nan 8.380 nan 0.000 0.490 79 I N 3.352 123.780 120.570 -0.236 0.000 2.377 79 I HA 0.305 4.475 4.170 0.000 0.000 0.293 79 I C -0.376 175.636 176.117 -0.176 0.000 0.987 79 I CA -0.649 60.456 61.300 -0.325 0.000 1.185 79 I CB 1.408 39.156 38.000 -0.420 0.000 1.341 79 I HN 0.476 nan 8.210 nan 0.000 0.455 80 H N 7.956 126.849 119.070 -0.296 0.000 3.143 80 H HA 0.238 4.795 4.556 0.001 0.000 0.303 80 H C -3.116 172.101 175.328 -0.184 0.000 1.109 80 H CA -1.070 54.855 56.048 -0.204 0.000 1.494 80 H CB 2.516 32.189 29.762 -0.149 0.000 2.132 80 H HN 0.327 nan 8.280 nan 0.000 0.433 81 P HA 0.148 nan 4.420 nan 0.000 0.281 81 P C 0.050 177.126 177.300 -0.373 0.000 1.252 81 P CA -0.701 61.980 63.100 -0.699 0.000 0.778 81 P CB 1.106 32.465 31.700 -0.568 0.000 0.895 82 M N 3.722 123.149 119.600 -0.288 0.000 2.268 82 M HA 0.100 4.581 4.480 0.000 0.000 0.349 82 M C -0.120 176.083 176.300 -0.160 0.000 1.485 82 M CA 1.051 56.227 55.300 -0.207 0.000 1.094 82 M CB -0.440 32.074 32.600 -0.143 0.000 1.843 82 M HN 0.204 nan 8.290 nan 0.000 0.460 83 E N 3.568 123.689 120.200 -0.132 0.000 2.244 83 E HA 0.191 4.542 4.350 0.000 0.000 0.266 83 E C 0.330 176.903 176.600 -0.045 0.000 0.914 83 E CA -0.397 55.951 56.400 -0.086 0.000 0.794 83 E CB 1.241 30.896 29.700 -0.075 0.000 1.210 83 E HN 0.719 nan 8.360 nan 0.000 0.414 84 E N 1.312 121.486 120.200 -0.044 0.000 2.113 84 E HA -0.308 4.042 4.350 0.000 0.000 0.210 84 E C 1.522 178.120 176.600 -0.004 0.000 1.040 84 E CA 2.488 58.867 56.400 -0.035 0.000 0.847 84 E CB -0.040 29.632 29.700 -0.047 0.000 0.755 84 E HN 0.639 nan 8.360 nan 0.000 0.459 85 E N 0.572 120.781 120.200 0.015 0.000 2.331 85 E HA -0.226 4.124 4.350 0.000 0.000 0.199 85 E C 0.708 177.362 176.600 0.090 0.000 1.008 85 E CA 1.277 57.703 56.400 0.043 0.000 0.843 85 E CB -0.135 29.595 29.700 0.050 0.000 0.761 85 E HN 0.209 nan 8.360 nan 0.000 0.507 86 D N 1.381 121.850 120.400 0.114 0.000 2.390 86 D HA -0.027 4.613 4.640 0.000 0.000 0.235 86 D C -0.225 176.209 176.300 0.223 0.000 1.040 86 D CA 0.613 54.742 54.000 0.215 0.000 0.923 86 D CB -0.165 40.749 40.800 0.191 0.000 0.886 86 D HN 0.111 nan 8.370 nan 0.000 0.532 87 T N 1.154 115.786 114.554 0.129 0.000 2.769 87 T HA 0.487 4.837 4.350 0.000 0.000 0.293 87 T C 0.285 175.057 174.700 0.121 0.000 0.931 87 T CA -0.152 62.021 62.100 0.122 0.000 1.139 87 T CB 1.070 69.969 68.868 0.051 0.000 0.881 87 T HN 0.132 nan 8.240 nan 0.000 0.532 88 A N 3.712 126.622 122.820 0.150 0.000 2.511 88 A HA 0.761 5.081 4.320 0.000 0.000 0.293 88 A C -1.359 176.211 177.584 -0.024 0.000 1.098 88 A CA -0.990 51.046 52.037 -0.002 0.000 0.643 88 A CB 1.209 20.096 19.000 -0.188 0.000 1.302 88 A HN 0.665 nan 8.150 nan 0.000 0.446 89 M N 0.400 119.911 119.600 -0.147 0.000 2.300 89 M HA 0.725 5.205 4.480 0.000 0.000 0.348 89 M C -1.941 174.091 176.300 -0.446 0.000 1.151 89 M CA -0.083 55.107 55.300 -0.183 0.000 1.046 89 M CB 0.917 33.462 32.600 -0.091 0.000 1.647 89 M HN 0.524 nan 8.290 nan 0.000 0.451 90 Y N 4.273 124.356 120.300 -0.361 0.000 2.376 90 Y HA 0.668 5.218 4.550 0.000 0.000 0.340 90 Y C -1.268 174.424 175.900 -0.347 0.000 0.965 90 Y CA -0.375 57.638 58.100 -0.145 0.000 1.078 90 Y CB 1.249 39.763 38.460 0.089 0.000 1.193 90 Y HN 0.557 nan 8.280 nan 0.000 0.452 91 F N 1.463 121.706 119.950 0.487 0.000 2.593 91 F HA 0.711 5.239 4.527 0.000 0.000 0.320 91 F C -0.433 175.564 175.800 0.329 0.000 1.060 91 F CA -1.396 56.830 58.000 0.376 0.000 0.940 91 F CB 1.463 40.652 39.000 0.315 0.000 1.268 91 F HN 0.494 nan 8.300 nan 0.000 0.475 92 c N 0.993 119.690 118.600 0.162 0.000 2.498 92 c HA 0.917 5.488 4.570 0.000 0.000 0.316 92 c C -0.974 172.973 174.090 -0.239 0.000 1.209 92 c CA -0.732 55.357 56.329 -0.401 0.000 1.518 92 c CB 0.614 42.395 42.510 -1.215 0.000 2.147 92 c HN 0.904 nan 8.230 nan 0.000 0.483 93 Q N 2.005 121.626 119.800 -0.298 0.000 2.347 93 Q HA 0.549 4.889 4.340 0.000 0.000 0.271 93 Q C -0.875 174.904 176.000 -0.368 0.000 1.064 93 Q CA -0.312 55.203 55.803 -0.480 0.000 0.800 93 Q CB 1.470 29.569 28.738 -1.065 0.000 1.304 93 Q HN 0.816 nan 8.270 nan 0.000 0.438 94 Q N 2.234 121.837 119.800 -0.328 0.000 2.314 94 Q HA 0.251 4.591 4.340 0.000 0.000 0.257 94 Q C -0.971 174.923 176.000 -0.178 0.000 0.975 94 Q CA -0.035 55.631 55.803 -0.228 0.000 0.933 94 Q CB 1.179 29.816 28.738 -0.168 0.000 1.195 94 Q HN 0.830 nan 8.270 nan 0.000 0.426 95 S N 3.746 119.381 115.700 -0.109 0.000 2.979 95 S HA 0.257 4.727 4.470 0.000 0.000 0.210 95 S C 0.280 174.777 174.600 -0.171 0.000 1.364 95 S CA -0.642 57.487 58.200 -0.117 0.000 1.208 95 S CB 0.562 63.725 63.200 -0.062 0.000 1.167 95 S HN 0.684 nan 8.310 nan 0.000 0.519 96 K N 0.726 121.048 120.400 -0.130 0.000 2.418 96 K HA 0.298 4.618 4.320 0.000 0.000 0.208 96 K C 0.086 176.611 176.600 -0.124 0.000 1.261 96 K CA 0.392 56.599 56.287 -0.133 0.000 0.874 96 K CB 0.268 32.766 32.500 -0.003 0.000 1.451 96 K HN 0.469 nan 8.250 nan 0.000 0.466 97 E N 0.716 120.865 120.200 -0.084 0.000 2.283 97 E HA 0.100 4.451 4.350 0.000 0.000 0.267 97 E C 0.722 177.282 176.600 -0.067 0.000 1.045 97 E CA -0.049 56.312 56.400 -0.066 0.000 0.884 97 E CB 1.767 31.442 29.700 -0.041 0.000 1.106 97 E HN -0.113 nan 8.360 nan 0.000 0.408 98 V N 2.949 122.832 119.914 -0.053 0.000 2.324 98 V HA -0.078 4.043 4.120 0.000 0.000 0.250 98 V C -1.387 174.685 176.094 -0.036 0.000 1.060 98 V CA 1.796 64.069 62.300 -0.045 0.000 1.042 98 V CB -0.746 31.057 31.823 -0.033 0.000 0.650 98 V HN 0.672 nan 8.190 nan 0.000 0.450 99 P HA 0.259 nan 4.420 nan 0.000 0.245 99 P C -0.480 176.806 177.300 -0.024 0.000 1.740 99 P CA -0.167 62.923 63.100 -0.016 0.000 1.125 99 P CB 0.049 31.744 31.700 -0.008 0.000 1.747 100 L N 2.546 123.748 121.223 -0.035 0.000 2.525 100 L HA 0.117 4.457 4.340 0.000 0.000 0.278 100 L C 0.836 177.678 176.870 -0.047 0.000 1.218 100 L CA 0.858 55.649 54.840 -0.081 0.000 0.878 100 L CB -0.239 41.759 42.059 -0.101 0.000 1.127 100 L HN 0.316 nan 8.230 nan 0.000 0.492 101 T N 1.430 115.911 114.554 -0.121 0.000 2.916 101 T HA 0.671 5.022 4.350 0.000 0.000 0.292 101 T C -0.641 173.962 174.700 -0.162 0.000 1.055 101 T CA -0.565 61.526 62.100 -0.016 0.000 1.009 101 T CB 1.688 70.558 68.868 0.002 0.000 1.118 101 T HN 0.093 nan 8.240 nan 0.000 0.497 102 F N 0.151 120.070 119.950 -0.052 0.000 2.575 102 F HA 0.716 5.244 4.527 0.000 0.000 0.330 102 F C 1.022 176.837 175.800 0.024 0.000 1.056 102 F CA -0.836 57.144 58.000 -0.034 0.000 0.964 102 F CB 1.297 40.244 39.000 -0.089 0.000 1.258 102 F HN 0.778 nan 8.300 nan 0.000 0.484 103 G N -0.345 108.621 108.800 0.276 0.000 2.477 103 G HA2 0.471 4.431 3.960 0.000 0.000 0.304 103 G HA3 0.471 4.431 3.960 0.000 0.000 0.304 103 G C 0.321 175.419 174.900 0.330 0.000 1.175 103 G CA -0.300 44.934 45.100 0.223 0.000 0.907 103 G HN 0.886 nan 8.290 nan 0.000 0.509 104 A N -0.290 122.671 122.820 0.234 0.000 2.239 104 A HA 0.498 4.818 4.320 0.000 0.000 0.209 104 A C 1.571 179.315 177.584 0.266 0.000 1.171 104 A CA 1.334 53.511 52.037 0.233 0.000 0.768 104 A CB -1.082 18.003 19.000 0.142 0.000 0.790 104 A HN 2.565 nan 8.150 nan 0.000 0.478 105 G N -2.182 106.759 108.800 0.234 0.000 2.755 105 G HA2 0.040 4.000 3.960 0.000 0.000 0.686 105 G HA3 0.040 4.000 3.960 0.000 0.000 0.686 105 G C -0.399 174.470 174.900 -0.052 0.000 1.427 105 G CA -0.299 44.724 45.100 -0.128 0.000 0.873 105 G HN 0.787 nan 8.290 nan 0.000 0.580 106 T N 0.833 115.336 114.554 -0.085 0.000 2.861 106 T HA 0.573 4.923 4.350 0.000 0.000 0.287 106 T C 0.107 174.827 174.700 0.034 0.000 1.003 106 T CA -0.606 61.511 62.100 0.029 0.000 0.977 106 T CB 1.873 70.799 68.868 0.096 0.000 0.996 106 T HN 0.719 nan 8.240 nan 0.000 0.448 107 K N 3.100 123.532 120.400 0.053 0.000 2.296 107 K HA 0.468 4.788 4.320 0.000 0.000 0.257 107 K C -0.798 175.876 176.600 0.124 0.000 1.088 107 K CA -0.478 55.861 56.287 0.087 0.000 0.980 107 K CB 0.120 32.660 32.500 0.066 0.000 1.430 107 K HN 0.352 nan 8.250 nan 0.000 0.441 108 V N 5.768 125.795 119.914 0.189 0.000 2.356 108 V HA 0.070 4.190 4.120 0.000 0.000 0.258 108 V C 0.150 176.342 176.094 0.162 0.000 1.065 108 V CA -0.373 62.012 62.300 0.143 0.000 0.935 108 V CB 0.132 32.004 31.823 0.082 0.000 1.061 108 V HN 0.768 nan 8.190 nan 0.000 0.484 109 E N 5.006 125.293 120.200 0.145 0.000 2.204 109 E HA 0.603 4.953 4.350 0.000 0.000 0.276 109 E C -0.715 175.960 176.600 0.126 0.000 0.974 109 E CA -0.975 55.525 56.400 0.168 0.000 0.815 109 E CB 2.282 32.143 29.700 0.268 0.000 1.119 109 E HN 0.505 nan 8.360 nan 0.000 0.393 110 L N 2.732 123.999 121.223 0.073 0.000 2.319 110 L HA 0.208 4.548 4.340 0.000 0.000 0.280 110 L C 0.006 176.860 176.870 -0.026 0.000 1.099 110 L CA -0.272 54.570 54.840 0.004 0.000 0.828 110 L CB 0.568 42.596 42.059 -0.051 0.000 1.150 110 L HN 0.620 nan 8.230 nan 0.000 0.442 111 K N 5.828 126.219 120.400 -0.016 0.000 2.220 111 K HA 0.218 4.539 4.320 0.000 0.000 0.283 111 K C -0.304 176.158 176.600 -0.231 0.000 1.098 111 K CA -0.571 55.692 56.287 -0.040 0.000 0.928 111 K CB 0.245 32.791 32.500 0.075 0.000 1.214 111 K HN 0.693 nan 8.250 nan 0.000 0.442 112 R N 2.364 122.507 120.500 -0.595 0.000 2.607 112 R HA 0.554 4.894 4.340 0.000 0.000 0.261 112 R C -0.411 175.678 176.300 -0.352 0.000 1.051 112 R CA -0.743 55.082 56.100 -0.458 0.000 1.110 112 R CB 0.582 30.567 30.300 -0.525 0.000 1.158 112 R HN 0.363 nan 8.270 nan 0.000 0.543 113 A N 1.090 123.816 122.820 -0.156 0.000 2.448 113 A HA 0.131 4.451 4.320 0.000 0.000 0.239 113 A C -0.554 177.068 177.584 0.063 0.000 1.080 113 A CA -0.333 51.691 52.037 -0.022 0.000 0.779 113 A CB -0.191 18.806 19.000 -0.005 0.000 1.026 113 A HN 0.784 nan 8.150 nan 0.000 0.499 114 D N 0.082 120.589 120.400 0.178 0.000 2.400 114 D HA 0.459 5.100 4.640 0.000 0.000 0.238 114 D C 0.105 176.555 176.300 0.249 0.000 1.157 114 D CA 1.382 55.563 54.000 0.301 0.000 0.889 114 D CB 0.775 41.703 40.800 0.213 0.000 1.199 114 D HN 0.793 nan 8.370 nan 0.000 0.436 115 A N 0.337 123.366 122.820 0.349 0.000 2.488 115 A HA 0.677 4.997 4.320 0.000 0.000 0.298 115 A C -0.759 177.022 177.584 0.328 0.000 1.044 115 A CA -0.724 51.474 52.037 0.268 0.000 0.693 115 A CB 1.525 20.655 19.000 0.217 0.000 1.272 115 A HN 0.552 nan 8.150 nan 0.000 0.402 116 A N 3.535 126.494 122.820 0.232 0.000 2.409 116 A HA 0.691 5.012 4.320 0.000 0.000 0.262 116 A C -2.257 175.419 177.584 0.153 0.000 1.113 116 A CA -1.400 50.760 52.037 0.205 0.000 0.790 116 A CB -0.328 18.758 19.000 0.143 0.000 1.046 116 A HN 0.578 nan 8.150 nan 0.000 0.496 117 P HA 0.072 nan 4.420 nan 0.000 0.271 117 P C -0.304 177.040 177.300 0.074 0.000 1.233 117 P CA 0.260 63.408 63.100 0.080 0.000 0.764 117 P CB 0.308 31.876 31.700 -0.221 0.000 0.825 118 T N 3.516 118.142 114.554 0.121 0.000 3.474 118 T HA 0.105 4.455 4.350 0.000 0.000 0.270 118 T C 0.631 175.396 174.700 0.107 0.000 1.079 118 T CA -0.120 62.040 62.100 0.099 0.000 1.110 118 T CB -0.583 68.347 68.868 0.102 0.000 1.087 118 T HN 0.259 nan 8.240 nan 0.000 0.784 119 V N 4.071 124.022 119.914 0.062 0.000 2.715 119 V HA 0.531 4.651 4.120 0.000 0.000 0.299 119 V C -0.031 176.108 176.094 0.075 0.000 1.054 119 V CA -0.004 62.327 62.300 0.052 0.000 1.077 119 V CB 0.816 32.626 31.823 -0.023 0.000 0.972 119 V HN 0.903 nan 8.190 nan 0.000 0.484 120 S N 6.945 122.718 115.700 0.121 0.000 2.652 120 S HA 0.490 4.960 4.470 0.000 0.000 0.273 120 S C -0.895 173.748 174.600 0.071 0.000 1.172 120 S CA -0.598 57.655 58.200 0.088 0.000 1.009 120 S CB 0.887 64.205 63.200 0.198 0.000 1.094 120 S HN 0.927 nan 8.310 nan 0.000 0.471 121 I N 2.974 123.490 120.570 -0.090 0.000 2.577 121 I HA 0.764 4.934 4.170 0.000 0.000 0.305 121 I C -1.661 174.254 176.117 -0.338 0.000 0.986 121 I CA -1.220 60.074 61.300 -0.011 0.000 1.189 121 I CB 1.035 39.136 38.000 0.168 0.000 1.355 121 I HN 0.707 nan 8.210 nan 0.000 0.476 122 F N 5.908 125.820 119.950 -0.063 0.000 2.556 122 F HA 0.556 5.083 4.527 0.000 0.000 0.314 122 F C -2.364 173.234 175.800 -0.336 0.000 1.106 122 F CA -2.142 55.740 58.000 -0.196 0.000 0.911 122 F CB 1.559 40.471 39.000 -0.148 0.000 1.190 122 F HN 0.251 nan 8.300 nan 0.000 0.448 123 P HA 0.246 nan 4.420 nan 0.000 0.278 123 P C -2.632 174.503 177.300 -0.276 0.000 1.258 123 P CA -1.538 61.214 63.100 -0.579 0.000 0.811 123 P CB 0.182 31.428 31.700 -0.756 0.000 1.063 124 P HA 0.024 nan 4.420 nan 0.000 0.276 124 P C -0.142 177.012 177.300 -0.244 0.000 1.253 124 P CA 0.132 63.024 63.100 -0.346 0.000 0.766 124 P CB 0.206 31.558 31.700 -0.580 0.000 0.845 125 S N 2.355 117.963 115.700 -0.153 0.000 2.566 125 S HA -0.022 4.448 4.470 0.000 0.000 0.280 125 S C 1.682 176.226 174.600 -0.093 0.000 1.343 125 S CA 0.228 58.371 58.200 -0.095 0.000 1.036 125 S CB -0.105 63.055 63.200 -0.067 0.000 0.866 125 S HN 0.525 nan 8.310 nan 0.000 0.526 126 S N 2.078 117.746 115.700 -0.053 0.000 2.372 126 S HA -0.298 4.172 4.470 0.000 0.000 0.227 126 S C 1.453 176.027 174.600 -0.042 0.000 1.044 126 S CA 1.746 59.926 58.200 -0.034 0.000 1.050 126 S CB -1.069 62.124 63.200 -0.013 0.000 0.901 126 S HN 0.880 nan 8.310 nan 0.000 0.447 127 E N 1.257 121.431 120.200 -0.043 0.000 2.085 127 E HA -0.210 4.140 4.350 0.000 0.000 0.194 127 E C 2.354 178.922 176.600 -0.054 0.000 0.994 127 E CA 1.361 57.736 56.400 -0.042 0.000 0.801 127 E CB -0.267 29.410 29.700 -0.037 0.000 0.743 127 E HN 0.749 nan 8.360 nan 0.000 0.453 128 Q N 0.527 120.281 119.800 -0.077 0.000 2.119 128 Q HA -0.153 4.187 4.340 0.000 0.000 0.201 128 Q C 2.139 178.084 176.000 -0.092 0.000 0.972 128 Q CA 0.891 56.640 55.803 -0.090 0.000 0.847 128 Q CB 0.031 28.696 28.738 -0.122 0.000 0.903 128 Q HN 0.307 nan 8.270 nan 0.000 0.433 129 L N 0.348 121.511 121.223 -0.100 0.000 2.046 129 L HA -0.179 4.162 4.340 0.000 0.000 0.208 129 L C 2.742 179.587 176.870 -0.040 0.000 1.077 129 L CA 1.775 56.568 54.840 -0.079 0.000 0.747 129 L CB -0.746 41.272 42.059 -0.068 0.000 0.896 129 L HN 0.427 nan 8.230 nan 0.000 0.432 130 T N -4.593 109.941 114.554 -0.033 0.000 2.881 130 T HA -0.135 4.215 4.350 0.000 0.000 0.270 130 T C 1.767 176.453 174.700 -0.024 0.000 1.068 130 T CA 1.335 63.423 62.100 -0.021 0.000 1.131 130 T CB -0.406 68.451 68.868 -0.017 0.000 0.871 130 T HN 0.169 nan 8.240 nan 0.000 0.479 131 S N 0.723 116.403 115.700 -0.034 0.000 2.603 131 S HA 0.343 4.813 4.470 0.000 0.000 0.229 131 S C 1.860 176.440 174.600 -0.032 0.000 0.972 131 S CA 0.511 58.691 58.200 -0.033 0.000 0.935 131 S CB -0.748 62.428 63.200 -0.041 0.000 0.769 131 S HN 1.039 nan 8.310 nan 0.000 0.536 132 G N 0.581 109.363 108.800 -0.030 0.000 2.179 132 G HA2 -0.170 3.791 3.960 0.000 0.000 0.260 132 G HA3 -0.170 3.791 3.960 0.000 0.000 0.260 132 G C 0.210 175.090 174.900 -0.034 0.000 0.977 132 G CA -0.092 44.993 45.100 -0.025 0.000 0.641 132 G HN 0.880 nan 8.290 nan 0.000 0.533 133 G N -1.273 107.495 108.800 -0.053 0.000 2.714 133 G HA2 0.967 4.927 3.960 0.000 0.000 0.292 133 G HA3 0.967 4.927 3.960 0.000 0.000 0.292 133 G C -0.621 174.210 174.900 -0.116 0.000 1.308 133 G CA 0.018 45.075 45.100 -0.071 0.000 0.964 133 G HN 1.754 nan 8.290 nan 0.000 0.484 134 A N -0.033 122.700 122.820 -0.145 0.000 2.485 134 A HA 0.705 5.025 4.320 0.000 0.000 0.285 134 A C -0.662 176.773 177.584 -0.249 0.000 1.045 134 A CA -0.423 51.463 52.037 -0.252 0.000 0.792 134 A CB 1.212 20.005 19.000 -0.345 0.000 1.307 134 A HN 0.961 nan 8.150 nan 0.000 0.406 135 S N 0.976 116.519 115.700 -0.261 0.000 2.561 135 S HA 0.548 5.018 4.470 0.000 0.000 0.303 135 S C -0.412 174.038 174.600 -0.250 0.000 1.110 135 S CA -0.532 57.523 58.200 -0.242 0.000 1.034 135 S CB 1.639 64.732 63.200 -0.179 0.000 1.010 135 S HN 0.771 nan 8.310 nan 0.000 0.482 136 V N 4.044 123.793 119.914 -0.274 0.000 2.334 136 V HA 0.272 4.393 4.120 0.000 0.000 0.267 136 V C -0.042 176.032 176.094 -0.033 0.000 1.040 136 V CA -0.584 61.632 62.300 -0.140 0.000 0.866 136 V CB 0.816 32.569 31.823 -0.116 0.000 1.019 136 V HN 0.683 nan 8.190 nan 0.000 0.468 137 V N 4.770 124.682 119.914 -0.003 0.000 2.461 137 V HA 0.290 4.410 4.120 0.000 0.000 0.275 137 V C 0.219 176.293 176.094 -0.033 0.000 1.047 137 V CA -0.260 61.995 62.300 -0.075 0.000 0.955 137 V CB 1.371 33.019 31.823 -0.291 0.000 0.988 137 V HN 0.991 nan 8.190 nan 0.000 0.471 138 c N 7.041 125.614 118.600 -0.044 0.000 2.408 138 c HA 0.742 5.312 4.570 0.000 0.000 0.321 138 c C -0.790 173.180 174.090 -0.200 0.000 1.245 138 c CA -0.744 55.540 56.329 -0.075 0.000 1.523 138 c CB 0.208 42.696 42.510 -0.038 0.000 2.178 138 c HN 0.678 nan 8.230 nan 0.000 0.488 139 F N 6.616 126.665 119.950 0.164 0.000 2.388 139 F HA 0.540 5.067 4.527 0.000 0.000 0.358 139 F C 0.068 175.914 175.800 0.076 0.000 1.122 139 F CA -1.086 56.983 58.000 0.114 0.000 1.056 139 F CB 1.249 40.345 39.000 0.159 0.000 1.155 139 F HN 0.230 nan 8.300 nan 0.000 0.461 140 L N 4.648 126.019 121.223 0.247 0.000 2.321 140 L HA 0.359 4.699 4.340 0.000 0.000 0.272 140 L C -0.261 176.818 176.870 0.349 0.000 1.050 140 L CA -0.098 54.836 54.840 0.156 0.000 0.893 140 L CB -0.017 42.014 42.059 -0.047 0.000 1.272 140 L HN 0.645 nan 8.230 nan 0.000 0.435 141 N N 2.345 121.219 118.700 0.289 0.000 2.472 141 N HA 0.272 5.012 4.740 0.000 0.000 0.289 141 N C 0.051 175.699 175.510 0.229 0.000 1.156 141 N CA -0.774 52.423 53.050 0.246 0.000 0.940 141 N CB 0.903 39.461 38.487 0.119 0.000 1.200 141 N HN 0.356 nan 8.380 nan 0.000 0.511 142 N N -0.104 118.663 118.700 0.112 0.000 2.714 142 N HA -0.203 4.537 4.740 0.000 0.000 0.250 142 N C -0.996 174.585 175.510 0.119 0.000 1.117 142 N CA 0.813 53.899 53.050 0.059 0.000 0.719 142 N CB -1.603 36.922 38.487 0.063 0.000 1.081 142 N HN 0.432 nan 8.380 nan 0.000 0.557 143 F N -1.614 118.395 119.950 0.098 0.000 2.380 143 F HA 0.753 5.280 4.527 0.000 0.000 0.319 143 F C 0.099 176.076 175.800 0.295 0.000 1.113 143 F CA -1.225 56.823 58.000 0.080 0.000 1.056 143 F CB 0.820 39.686 39.000 -0.223 0.000 1.289 143 F HN 0.019 nan 8.300 nan 0.000 0.515 144 Y N 0.883 121.463 120.300 0.467 0.000 2.409 144 Y HA 0.414 4.965 4.550 0.000 0.000 0.321 144 Y C -3.019 173.232 175.900 0.584 0.000 1.209 144 Y CA -2.404 55.978 58.100 0.472 0.000 1.086 144 Y CB 1.937 40.536 38.460 0.233 0.000 1.320 144 Y HN 0.429 nan 8.280 nan 0.000 0.440 145 P HA 0.104 nan 4.420 nan 0.000 0.271 145 P C 0.073 177.430 177.300 0.095 0.000 1.244 145 P CA 0.011 62.822 63.100 -0.482 0.000 0.793 145 P CB 0.868 32.392 31.700 -0.294 0.000 0.984 146 K N 0.958 121.214 120.400 -0.240 0.000 2.113 146 K HA -0.144 4.176 4.320 0.000 0.000 0.208 146 K C -0.031 176.639 176.600 0.116 0.000 1.047 146 K CA 1.601 57.655 56.287 -0.389 0.000 0.928 146 K CB -0.807 31.224 32.500 -0.783 0.000 0.716 146 K HN 0.406 nan 8.250 nan 0.000 0.446 147 D N 1.279 121.726 120.400 0.078 0.000 2.363 147 D HA 0.047 4.688 4.640 0.000 0.000 0.263 147 D C -0.210 176.234 176.300 0.240 0.000 1.258 147 D CA 0.474 54.538 54.000 0.106 0.000 0.907 147 D CB 0.510 41.317 40.800 0.011 0.000 1.107 147 D HN 0.271 nan 8.370 nan 0.000 0.495 148 I N 1.886 122.547 120.570 0.152 0.000 2.656 148 I HA 0.192 4.362 4.170 0.000 0.000 0.292 148 I C -1.308 174.818 176.117 0.016 0.000 1.144 148 I CA -0.898 60.394 61.300 -0.014 0.000 1.038 148 I CB 2.382 40.031 38.000 -0.586 0.000 1.244 148 I HN 0.081 nan 8.210 nan 0.000 0.420 149 N N 6.018 124.706 118.700 -0.020 0.000 2.564 149 N HA 0.418 5.158 4.740 0.000 0.000 0.248 149 N C -1.466 174.002 175.510 -0.070 0.000 0.986 149 N CA -0.408 52.637 53.050 -0.009 0.000 0.921 149 N CB 1.629 40.117 38.487 0.002 0.000 1.136 149 N HN 0.377 nan 8.380 nan 0.000 0.509 150 V N 3.030 122.891 119.914 -0.089 0.000 2.743 150 V HA 0.622 4.742 4.120 0.000 0.000 0.301 150 V C -0.540 175.451 176.094 -0.171 0.000 1.057 150 V CA -0.066 62.119 62.300 -0.192 0.000 1.006 150 V CB 1.518 33.184 31.823 -0.262 0.000 1.024 150 V HN 0.692 nan 8.190 nan 0.000 0.473 151 K N 3.911 124.148 120.400 -0.272 0.000 2.542 151 K HA 0.459 4.779 4.320 0.000 0.000 0.259 151 K C -1.946 174.502 176.600 -0.254 0.000 0.932 151 K CA -0.372 55.822 56.287 -0.155 0.000 0.820 151 K CB 1.319 33.784 32.500 -0.059 0.000 1.345 151 K HN 0.662 nan 8.250 nan 0.000 0.432 152 W N 2.431 123.735 121.300 0.006 0.000 2.516 152 W HA 0.558 5.218 4.660 0.000 0.000 0.343 152 W C -0.319 176.201 176.519 0.003 0.000 1.094 152 W CA -0.478 56.877 57.345 0.017 0.000 1.250 152 W CB 1.349 30.828 29.460 0.033 0.000 1.308 152 W HN 0.241 nan 8.180 nan 0.000 0.588 153 K N 2.575 123.136 120.400 0.268 0.000 2.675 153 K HA 0.383 4.703 4.320 0.000 0.000 0.224 153 K C -0.954 175.680 176.600 0.056 0.000 1.003 153 K CA -0.194 56.157 56.287 0.106 0.000 1.034 153 K CB 0.475 32.990 32.500 0.025 0.000 1.218 153 K HN 0.372 nan 8.250 nan 0.000 0.507 154 I N 3.531 124.108 120.570 0.012 0.000 2.406 154 I HA -0.001 4.169 4.170 0.000 0.000 0.293 154 I C -0.069 175.872 176.117 -0.294 0.000 1.101 154 I CA 0.340 61.540 61.300 -0.166 0.000 1.334 154 I CB 0.477 38.350 38.000 -0.212 0.000 1.421 154 I HN 0.720 nan 8.210 nan 0.000 0.513 155 D N 5.475 125.644 120.400 -0.385 0.000 2.983 155 D HA -0.219 4.421 4.640 0.000 0.000 0.225 155 D C 1.098 177.290 176.300 -0.179 0.000 1.174 155 D CA 1.320 55.142 54.000 -0.297 0.000 0.831 155 D CB -0.872 39.766 40.800 -0.270 0.000 1.104 155 D HN 1.087 nan 8.370 nan 0.000 0.421 156 G N -0.648 108.067 108.800 -0.141 0.000 2.279 156 G HA2 -0.282 3.679 3.960 0.000 0.000 0.223 156 G HA3 -0.282 3.679 3.960 0.000 0.000 0.223 156 G C 0.330 175.191 174.900 -0.064 0.000 1.015 156 G CA 0.573 45.622 45.100 -0.087 0.000 0.621 156 G HN 0.775 nan 8.290 nan 0.000 0.506 157 S N 1.151 116.801 115.700 -0.083 0.000 2.488 157 S HA 0.393 4.864 4.470 0.000 0.000 0.278 157 S C 0.506 175.089 174.600 -0.027 0.000 1.259 157 S CA 0.359 58.523 58.200 -0.060 0.000 1.061 157 S CB 0.818 63.968 63.200 -0.085 0.000 0.910 157 S HN 0.458 nan 8.310 nan 0.000 0.491 158 E N 3.605 123.805 120.200 -0.001 0.000 2.311 158 E HA -0.039 4.311 4.350 0.000 0.000 0.247 158 E C 0.167 176.799 176.600 0.055 0.000 1.215 158 E CA -0.231 56.191 56.400 0.036 0.000 0.957 158 E CB 0.194 29.913 29.700 0.030 0.000 1.020 158 E HN 0.406 nan 8.360 nan 0.000 0.461 159 R N 3.384 123.941 120.500 0.094 0.000 2.298 159 R HA 0.051 4.391 4.340 0.000 0.000 0.310 159 R C 0.058 176.442 176.300 0.140 0.000 1.068 159 R CA 0.559 56.711 56.100 0.086 0.000 0.957 159 R CB 0.634 30.975 30.300 0.069 0.000 1.003 159 R HN 0.605 nan 8.270 nan 0.000 0.454 160 Q N 2.144 121.998 119.800 0.090 0.000 2.113 160 Q HA 0.164 4.505 4.340 0.000 0.000 0.225 160 Q C -0.461 175.580 176.000 0.067 0.000 0.786 160 Q CA -0.192 55.676 55.803 0.110 0.000 0.989 160 Q CB 0.697 29.488 28.738 0.089 0.000 1.174 160 Q HN 0.631 nan 8.270 nan 0.000 0.470 161 N N 0.315 119.033 118.700 0.030 0.000 2.400 161 N HA 0.294 5.035 4.740 0.000 0.000 0.288 161 N C -0.139 175.356 175.510 -0.026 0.000 1.024 161 N CA 0.551 53.607 53.050 0.011 0.000 0.894 161 N CB 1.358 39.853 38.487 0.012 0.000 1.173 161 N HN 0.271 nan 8.380 nan 0.000 0.487 162 G N 1.671 110.454 108.800 -0.028 0.000 2.414 162 G HA2 -0.151 3.810 3.960 0.000 0.000 0.256 162 G HA3 -0.151 3.810 3.960 0.000 0.000 0.256 162 G C -0.733 174.098 174.900 -0.115 0.000 1.128 162 G CA 0.142 45.204 45.100 -0.064 0.000 0.944 162 G HN 0.773 nan 8.290 nan 0.000 0.500 163 V N 0.819 120.700 119.914 -0.055 0.000 2.655 163 V HA 0.811 4.932 4.120 0.000 0.000 0.301 163 V C -0.267 175.847 176.094 0.034 0.000 1.082 163 V CA -0.949 61.332 62.300 -0.032 0.000 0.899 163 V CB 1.627 33.487 31.823 0.062 0.000 1.014 163 V HN 0.506 nan 8.190 nan 0.000 0.429 164 L N 5.472 126.706 121.223 0.019 0.000 2.313 164 L HA 0.715 5.056 4.340 0.000 0.000 0.268 164 L C -0.192 176.667 176.870 -0.019 0.000 1.010 164 L CA -0.690 54.160 54.840 0.017 0.000 0.814 164 L CB 2.335 44.394 42.059 0.001 0.000 1.304 164 L HN 0.731 nan 8.230 nan 0.000 0.441 165 N N -0.517 118.135 118.700 -0.081 0.000 2.284 165 N HA 0.588 5.328 4.740 0.000 0.000 0.289 165 N C -1.652 173.579 175.510 -0.465 0.000 1.179 165 N CA -0.498 52.335 53.050 -0.361 0.000 0.774 165 N CB 2.289 40.432 38.487 -0.574 0.000 1.548 165 N HN 0.398 nan 8.380 nan 0.000 0.473 166 S N 0.475 115.787 115.700 -0.646 0.000 2.546 166 S HA 0.548 5.019 4.470 0.000 0.000 0.272 166 S C -1.756 172.621 174.600 -0.371 0.000 1.140 166 S CA -0.624 57.407 58.200 -0.282 0.000 0.920 166 S CB 0.773 63.950 63.200 -0.039 0.000 1.083 166 S HN 0.477 nan 8.310 nan 0.000 0.476 167 W N 1.530 122.897 121.300 0.113 0.000 2.762 167 W HA 0.507 5.167 4.660 0.001 0.000 0.355 167 W C -0.204 176.383 176.519 0.113 0.000 1.124 167 W CA -0.791 56.632 57.345 0.129 0.000 1.141 167 W CB 1.606 31.127 29.460 0.101 0.000 1.432 167 W HN 0.464 nan 8.180 nan 0.000 0.586 168 T N 0.768 115.536 114.554 0.356 0.000 2.940 168 T HA 0.227 4.577 4.350 0.000 0.000 0.288 168 T C -0.669 174.200 174.700 0.283 0.000 1.033 168 T CA -0.587 61.657 62.100 0.239 0.000 1.033 168 T CB 1.338 70.295 68.868 0.149 0.000 1.079 168 T HN 0.213 nan 8.240 nan 0.000 0.496 169 D N 0.663 121.184 120.400 0.201 0.000 2.362 169 D HA 0.178 4.819 4.640 0.000 0.000 0.242 169 D C 0.193 176.573 176.300 0.133 0.000 1.132 169 D CA -0.640 53.480 54.000 0.200 0.000 0.907 169 D CB 0.380 41.253 40.800 0.122 0.000 1.195 169 D HN 0.447 nan 8.370 nan 0.000 0.429 170 Q N 0.953 120.798 119.800 0.075 0.000 2.247 170 Q HA -0.089 4.252 4.340 0.000 0.000 0.288 170 Q C -0.417 175.474 176.000 -0.180 0.000 1.079 170 Q CA -0.191 55.396 55.803 -0.359 0.000 0.932 170 Q CB 0.433 28.907 28.738 -0.441 0.000 1.133 170 Q HN 0.465 nan 8.270 nan 0.000 0.377 171 D N 3.231 123.512 120.400 -0.197 0.000 2.368 171 D HA -0.049 4.591 4.640 0.000 0.000 0.268 171 D C -0.672 175.570 176.300 -0.096 0.000 1.298 171 D CA 0.250 54.184 54.000 -0.109 0.000 0.938 171 D CB 0.581 41.320 40.800 -0.102 0.000 1.101 171 D HN 0.464 nan 8.370 nan 0.000 0.509 172 S N 4.683 120.352 115.700 -0.052 0.000 4.117 172 S HA 0.013 4.483 4.470 0.000 0.000 0.191 172 S C 0.930 175.511 174.600 -0.033 0.000 1.308 172 S CA 0.025 58.206 58.200 -0.032 0.000 0.906 172 S CB 0.401 63.600 63.200 -0.001 0.000 1.565 172 S HN 0.625 nan 8.310 nan 0.000 0.439 173 K N 1.060 121.428 120.400 -0.053 0.000 3.132 173 K HA -0.037 4.284 4.320 0.000 0.000 0.256 173 K C -0.306 176.256 176.600 -0.064 0.000 2.543 173 K CA 0.491 56.750 56.287 -0.047 0.000 1.546 173 K CB -0.349 32.129 32.500 -0.037 0.000 2.799 173 K HN 0.361 nan 8.250 nan 0.000 0.477 174 D N 0.839 121.194 120.400 -0.076 0.000 2.368 174 D HA 0.105 4.745 4.640 0.000 0.000 0.218 174 D C -0.274 175.948 176.300 -0.129 0.000 1.112 174 D CA 0.634 54.583 54.000 -0.086 0.000 0.834 174 D CB 0.686 41.448 40.800 -0.064 0.000 0.953 174 D HN 0.254 nan 8.370 nan 0.000 0.505 175 S N -0.472 115.135 115.700 -0.155 0.000 3.270 175 S HA -0.221 4.249 4.470 0.000 0.000 0.330 175 S C 0.783 175.210 174.600 -0.288 0.000 1.222 175 S CA 1.329 59.393 58.200 -0.227 0.000 0.971 175 S CB -2.480 60.573 63.200 -0.244 0.000 1.007 175 S HN 0.845 nan 8.310 nan 0.000 0.614 176 T N -1.570 112.846 114.554 -0.229 0.000 2.862 176 T HA 0.705 5.055 4.350 0.000 0.000 0.276 176 T C -0.296 174.171 174.700 -0.389 0.000 0.974 176 T CA -0.587 61.400 62.100 -0.189 0.000 0.966 176 T CB 0.835 69.655 68.868 -0.079 0.000 1.072 176 T HN 0.136 nan 8.240 nan 0.000 0.538 177 Y N -0.754 119.380 120.300 -0.276 0.000 2.562 177 Y HA 0.649 5.199 4.550 0.001 0.000 0.343 177 Y C 0.197 175.696 175.900 -0.668 0.000 1.025 177 Y CA -0.923 56.891 58.100 -0.478 0.000 1.082 177 Y CB 2.654 40.710 38.460 -0.674 0.000 1.264 177 Y HN 0.796 nan 8.280 nan 0.000 0.478 178 S N 3.054 118.686 115.700 -0.113 0.000 2.614 178 S HA 0.683 5.154 4.470 0.000 0.000 0.275 178 S C -0.815 173.924 174.600 0.232 0.000 1.161 178 S CA -0.936 57.310 58.200 0.077 0.000 0.969 178 S CB 1.140 64.376 63.200 0.060 0.000 1.059 178 S HN 0.685 nan 8.310 nan 0.000 0.482 179 M N 0.838 120.649 119.600 0.352 0.000 2.777 179 M HA 0.926 5.406 4.480 0.000 0.000 0.288 179 M C -1.127 175.230 176.300 0.096 0.000 1.181 179 M CA -0.722 54.641 55.300 0.105 0.000 0.758 179 M CB 2.070 34.579 32.600 -0.152 0.000 1.757 179 M HN 0.533 nan 8.290 nan 0.000 0.453 180 S N -0.184 115.472 115.700 -0.073 0.000 2.535 180 S HA 0.608 5.078 4.470 0.000 0.000 0.272 180 S C -1.268 173.269 174.600 -0.106 0.000 1.149 180 S CA -0.744 57.463 58.200 0.011 0.000 0.888 180 S CB 1.605 64.893 63.200 0.147 0.000 1.110 180 S HN 0.811 nan 8.310 nan 0.000 0.463 181 S N 0.996 116.682 115.700 -0.023 0.000 2.473 181 S HA 0.771 5.242 4.470 0.000 0.000 0.307 181 S C -0.996 173.775 174.600 0.286 0.000 1.094 181 S CA -0.366 57.906 58.200 0.120 0.000 1.070 181 S CB 1.095 64.374 63.200 0.132 0.000 1.019 181 S HN 0.780 nan 8.310 nan 0.000 0.480 182 T N 5.165 119.827 114.554 0.180 0.000 2.934 182 T HA 0.316 4.666 4.350 0.000 0.000 0.328 182 T C -0.768 173.832 174.700 -0.167 0.000 1.068 182 T CA -0.430 61.683 62.100 0.021 0.000 1.018 182 T CB 0.687 69.525 68.868 -0.050 0.000 1.009 182 T HN 0.501 nan 8.240 nan 0.000 0.471 183 L N 4.034 124.933 121.223 -0.540 0.000 2.319 183 L HA 0.595 4.935 4.340 0.000 0.000 0.280 183 L C -0.189 176.421 176.870 -0.434 0.000 1.099 183 L CA 0.618 54.998 54.840 -0.767 0.000 0.828 183 L CB 0.461 41.606 42.059 -1.523 0.000 1.150 183 L HN 0.505 nan 8.230 nan 0.000 0.442 184 T N 6.504 120.889 114.554 -0.281 0.000 2.856 184 T HA 0.820 5.171 4.350 0.000 0.000 0.283 184 T C -0.675 173.942 174.700 -0.139 0.000 1.008 184 T CA -0.304 61.683 62.100 -0.188 0.000 0.997 184 T CB 1.499 70.290 68.868 -0.128 0.000 0.992 184 T HN 0.606 nan 8.240 nan 0.000 0.454 185 L N -0.497 120.663 121.223 -0.105 0.000 2.786 185 L HA 0.800 5.140 4.340 0.000 0.000 0.259 185 L C -0.146 176.703 176.870 -0.035 0.000 1.099 185 L CA -1.256 53.558 54.840 -0.044 0.000 0.995 185 L CB 0.158 42.223 42.059 0.009 0.000 1.580 185 L HN 0.579 nan 8.230 nan 0.000 0.373 186 T N -2.789 111.762 114.554 -0.004 0.000 2.922 186 T HA 0.340 4.690 4.350 0.000 0.000 0.285 186 T C 0.745 175.454 174.700 0.014 0.000 1.005 186 T CA -0.196 61.900 62.100 -0.007 0.000 1.061 186 T CB 1.672 70.539 68.868 -0.002 0.000 1.007 186 T HN 0.901 nan 8.240 nan 0.000 0.502 187 K N 0.898 121.301 120.400 0.005 0.000 2.074 187 K HA -0.269 4.051 4.320 0.000 0.000 0.209 187 K C 1.638 178.282 176.600 0.073 0.000 1.048 187 K CA 1.897 58.208 56.287 0.041 0.000 0.926 187 K CB -0.249 32.261 32.500 0.017 0.000 0.713 187 K HN 0.725 nan 8.250 nan 0.000 0.444 188 D N 0.523 120.936 120.400 0.022 0.000 2.103 188 D HA -0.212 4.429 4.640 0.000 0.000 0.190 188 D C 1.845 178.111 176.300 -0.057 0.000 0.997 188 D CA 1.596 55.591 54.000 -0.009 0.000 0.833 188 D CB -0.012 40.780 40.800 -0.014 0.000 0.961 188 D HN 0.282 nan 8.370 nan 0.000 0.447 189 E N -0.310 119.859 120.200 -0.052 0.000 2.086 189 E HA -0.248 4.102 4.350 0.000 0.000 0.200 189 E C 2.130 178.547 176.600 -0.304 0.000 1.012 189 E CA 1.224 57.540 56.400 -0.139 0.000 0.812 189 E CB -0.667 29.057 29.700 0.040 0.000 0.743 189 E HN 0.397 nan 8.360 nan 0.000 0.453 190 Y N 1.179 121.397 120.300 -0.138 0.000 2.165 190 Y HA -0.185 4.365 4.550 0.000 0.000 0.286 190 Y C 1.802 177.694 175.900 -0.013 0.000 1.155 190 Y CA 2.032 60.126 58.100 -0.012 0.000 1.164 190 Y CB 0.034 38.485 38.460 -0.014 0.000 0.978 190 Y HN 0.087 nan 8.280 nan 0.000 0.513 191 E N 0.025 120.190 120.200 -0.058 0.000 2.358 191 E HA -0.077 4.273 4.350 0.000 0.000 0.195 191 E C 1.839 178.331 176.600 -0.181 0.000 1.010 191 E CA 0.647 56.983 56.400 -0.106 0.000 0.856 191 E CB -0.248 29.445 29.700 -0.010 0.000 0.795 191 E HN 0.537 nan 8.360 nan 0.000 0.504 192 R N 0.449 120.751 120.500 -0.329 0.000 2.313 192 R HA 0.035 4.376 4.340 0.000 0.000 0.199 192 R C 0.262 176.404 176.300 -0.263 0.000 0.958 192 R CA 0.374 56.280 56.100 -0.322 0.000 1.047 192 R CB 0.140 30.235 30.300 -0.341 0.000 0.955 192 R HN 0.179 nan 8.270 nan 0.000 0.481 193 H N -2.462 116.559 119.070 -0.081 0.000 2.960 193 H HA 0.304 4.860 4.556 0.000 0.000 0.303 193 H C 0.178 175.336 175.328 -0.284 0.000 1.412 193 H CA -1.000 54.938 56.048 -0.184 0.000 1.227 193 H CB 0.860 30.508 29.762 -0.191 0.000 1.912 193 H HN -0.195 nan 8.280 nan 0.000 0.583 194 N N -0.342 118.178 118.700 -0.300 0.000 3.225 194 N HA -0.022 4.719 4.740 0.000 0.000 0.250 194 N C -0.225 174.982 175.510 -0.505 0.000 0.980 194 N CA 0.494 53.358 53.050 -0.310 0.000 1.117 194 N CB 0.617 38.990 38.487 -0.189 0.000 1.488 194 N HN 0.493 nan 8.380 nan 0.000 0.833 195 S N 0.046 115.411 115.700 -0.559 0.000 2.586 195 S HA 0.593 5.064 4.470 0.000 0.000 0.274 195 S C -1.029 172.998 174.600 -0.955 0.000 1.281 195 S CA -0.311 57.546 58.200 -0.573 0.000 1.035 195 S CB 1.121 64.128 63.200 -0.322 0.000 0.962 195 S HN 0.282 nan 8.310 nan 0.000 0.512 196 Y N -0.512 119.480 120.300 -0.513 0.000 2.504 196 Y HA 0.567 5.117 4.550 0.000 0.000 0.344 196 Y C -0.059 175.718 175.900 -0.204 0.000 1.023 196 Y CA -0.701 57.160 58.100 -0.399 0.000 1.020 196 Y CB 2.710 40.779 38.460 -0.653 0.000 1.282 196 Y HN 0.776 nan 8.280 nan 0.000 0.454 197 T N 1.255 115.922 114.554 0.187 0.000 2.971 197 T HA 0.288 4.638 4.350 0.000 0.000 0.304 197 T C -1.385 173.339 174.700 0.040 0.000 1.038 197 T CA -0.549 61.612 62.100 0.102 0.000 1.007 197 T CB 1.198 70.071 68.868 0.008 0.000 1.055 197 T HN 0.743 nan 8.240 nan 0.000 0.451 198 c N 3.350 121.856 118.600 -0.157 0.000 2.307 198 c HA 0.659 5.230 4.570 0.000 0.000 0.340 198 c C 0.095 173.980 174.090 -0.342 0.000 1.275 198 c CA -0.246 55.728 56.329 -0.592 0.000 1.811 198 c CB -0.679 41.487 42.510 -0.573 0.000 2.372 198 c HN 1.007 nan 8.230 nan 0.000 0.531 199 E N 3.759 123.738 120.200 -0.367 0.000 2.224 199 E HA 0.677 5.027 4.350 0.000 0.000 0.265 199 E C -1.115 175.358 176.600 -0.212 0.000 0.878 199 E CA -0.328 55.944 56.400 -0.213 0.000 0.759 199 E CB 1.687 31.304 29.700 -0.139 0.000 1.164 199 E HN 0.883 nan 8.360 nan 0.000 0.414 200 A N 2.763 125.487 122.820 -0.161 0.000 2.371 200 A HA 0.628 4.949 4.320 0.000 0.000 0.311 200 A C -0.598 176.937 177.584 -0.081 0.000 1.068 200 A CA -0.701 51.247 52.037 -0.147 0.000 0.744 200 A CB 1.596 20.478 19.000 -0.196 0.000 1.239 200 A HN 0.571 nan 8.150 nan 0.000 0.435 201 T N -0.094 114.429 114.554 -0.053 0.000 2.786 201 T HA 0.663 5.013 4.350 0.000 0.000 0.283 201 T C -0.785 173.942 174.700 0.046 0.000 0.992 201 T CA -0.393 61.702 62.100 -0.009 0.000 0.954 201 T CB 0.690 69.549 68.868 -0.015 0.000 0.934 201 T HN 0.794 nan 8.240 nan 0.000 0.440 202 H N 3.546 122.575 119.070 -0.068 0.000 3.083 202 H HA 0.188 4.744 4.556 0.000 0.000 0.339 202 H C 0.731 176.052 175.328 -0.011 0.000 1.020 202 H CA -0.844 55.170 56.048 -0.057 0.000 1.360 202 H CB 1.698 31.397 29.762 -0.106 0.000 1.811 202 H HN 0.638 nan 8.280 nan 0.000 0.493 203 K N 1.841 122.044 120.400 -0.328 0.000 2.270 203 K HA -0.235 4.085 4.320 0.000 0.000 0.208 203 K C 1.267 177.809 176.600 -0.097 0.000 1.041 203 K CA 2.316 58.473 56.287 -0.217 0.000 0.935 203 K CB -1.710 30.643 32.500 -0.246 0.000 0.731 203 K HN 0.632 nan 8.250 nan 0.000 0.482 204 T N -1.760 112.770 114.554 -0.040 0.000 3.155 204 T HA 0.057 4.408 4.350 0.000 0.000 0.264 204 T C 0.637 175.382 174.700 0.075 0.000 1.160 204 T CA 0.452 62.606 62.100 0.090 0.000 1.075 204 T CB -0.137 68.872 68.868 0.236 0.000 0.921 204 T HN 0.299 nan 8.240 nan 0.000 0.533 205 S N -0.918 114.809 115.700 0.045 0.000 2.581 205 S HA 0.318 4.788 4.470 0.000 0.000 0.306 205 S C 0.646 175.255 174.600 0.015 0.000 1.080 205 S CA -0.047 58.173 58.200 0.033 0.000 0.925 205 S CB 1.194 64.420 63.200 0.043 0.000 1.128 205 S HN 0.192 nan 8.310 nan 0.000 0.451 206 T N 2.891 117.448 114.554 0.006 0.000 2.708 206 T HA 0.048 4.399 4.350 0.000 0.000 0.266 206 T C 0.834 175.533 174.700 -0.002 0.000 1.037 206 T CA 1.940 64.039 62.100 -0.002 0.000 1.146 206 T CB -0.356 68.510 68.868 -0.003 0.000 0.865 206 T HN 0.713 nan 8.240 nan 0.000 0.435 207 S N 2.899 118.600 115.700 0.000 0.000 2.572 207 S HA 0.335 4.805 4.470 0.000 0.000 0.279 207 S C -2.499 172.098 174.600 -0.006 0.000 1.341 207 S CA -1.025 57.173 58.200 -0.003 0.000 1.043 207 S CB 0.881 64.080 63.200 -0.002 0.000 0.887 207 S HN 0.342 nan 8.310 nan 0.000 0.516 208 P HA 0.152 nan 4.420 nan 0.000 0.266 208 P C -0.747 176.537 177.300 -0.027 0.000 1.215 208 P CA 0.177 63.261 63.100 -0.026 0.000 0.763 208 P CB 0.041 31.721 31.700 -0.033 0.000 0.806 209 I N 4.500 125.051 120.570 -0.032 0.000 2.337 209 I HA 0.227 4.398 4.170 0.000 0.000 0.291 209 I C 0.641 176.725 176.117 -0.055 0.000 1.046 209 I CA -0.465 60.817 61.300 -0.030 0.000 1.324 209 I CB 0.493 38.477 38.000 -0.025 0.000 1.409 209 I HN 0.131 nan 8.210 nan 0.000 0.494 210 V N 3.979 123.866 119.914 -0.045 0.000 3.040 210 V HA 0.731 4.851 4.120 0.000 0.000 0.312 210 V C -0.832 175.240 176.094 -0.037 0.000 1.115 210 V CA -0.766 61.498 62.300 -0.059 0.000 0.998 210 V CB 2.456 34.247 31.823 -0.054 0.000 1.042 210 V HN 0.504 nan 8.190 nan 0.000 0.433 211 K N 2.022 122.399 120.400 -0.038 0.000 2.468 211 K HA 0.831 5.152 4.320 0.000 0.000 0.252 211 K C -0.792 175.837 176.600 0.049 0.000 0.932 211 K CA -0.188 56.100 56.287 0.003 0.000 0.794 211 K CB 2.145 34.643 32.500 -0.004 0.000 1.241 211 K HN 1.279 nan 8.250 nan 0.000 0.428 212 S N 0.658 116.414 115.700 0.094 0.000 2.656 212 S HA 0.871 5.342 4.470 0.000 0.000 0.273 212 S C -1.020 173.732 174.600 0.254 0.000 1.168 212 S CA -0.968 57.315 58.200 0.138 0.000 0.817 212 S CB 1.476 64.689 63.200 0.022 0.000 1.146 212 S HN 0.532 nan 8.310 nan 0.000 0.475 213 F N -1.374 118.639 119.950 0.106 0.000 2.703 213 F HA 0.754 5.281 4.527 0.001 0.000 0.308 213 F C -2.005 173.869 175.800 0.123 0.000 1.126 213 F CA -0.979 57.082 58.000 0.101 0.000 0.959 213 F CB 0.884 39.954 39.000 0.116 0.000 1.297 213 F HN 0.500 nan 8.300 nan 0.000 0.441 214 N N 2.051 120.843 118.700 0.153 0.000 2.342 214 N HA 0.414 5.154 4.740 0.000 0.000 0.293 214 N C 0.460 176.109 175.510 0.232 0.000 1.026 214 N CA -0.845 52.217 53.050 0.020 0.000 0.857 214 N CB 2.348 40.829 38.487 -0.010 0.000 1.256 214 N HN 0.738 nan 8.380 nan 0.000 0.484 215 R N 0.673 121.290 120.500 0.194 0.000 2.140 215 R HA -0.136 4.204 4.340 0.000 0.000 0.250 215 R C -0.033 176.380 176.300 0.188 0.000 1.150 215 R CA 1.154 57.409 56.100 0.258 0.000 0.966 215 R CB -0.296 30.034 30.300 0.050 0.000 0.869 215 R HN 0.602 nan 8.270 nan 0.000 0.445 216 N N 2.007 120.768 118.700 0.103 0.000 2.292 216 N HA -0.084 4.656 4.740 0.000 0.000 0.258 216 N C -0.099 175.466 175.510 0.093 0.000 1.261 216 N CA 0.813 53.908 53.050 0.075 0.000 0.845 216 N CB 0.676 39.186 38.487 0.039 0.000 1.064 216 N HN 0.362 nan 8.380 nan 0.000 0.471 217 E N 0.000 120.245 120.200 0.075 0.000 2.725 217 E HA 0.000 4.350 4.350 0.000 0.000 0.291 217 E CA 0.000 56.441 56.400 0.067 0.000 0.976 217 E CB 0.000 29.745 29.700 0.075 0.000 0.812 217 E HN 0.000 nan 8.360 nan 0.000 0.440