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 2eig_1_B DATA FIRST_RESID 1 DATA SEQUENCE VSFNYTRFKD DGSLIFQGDA KIWTDGRLAM PTDPLVNRTT SHALYATPVP DATA SEQUENCE IWDSATGNVA SFITSFSFIV SNVQRYPPTD GVVFFLAPWG TEIPPNSQGG DATA SEQUENCE YLGITDSSNS QNQFVAVEFD SHPNVWDPKS LRSSHIGIDV NSIMSLKAVN DATA SEQUENCE WNRVSGSLEK ATIIYDSDTK ILTVVMTHQN GQITTISQEI DLKTVLPEKV DATA SEQUENCE SVGFSATTWN PERERHDIYS WSFTSTLKEP 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.149 176.094 0.092 0.000 1.182 1 V CA 0.000 62.394 62.300 0.157 0.000 1.235 1 V CB 0.000 31.976 31.823 0.255 0.000 1.184 2 S N 4.878 120.608 115.700 0.050 0.000 2.547 2 S HA 0.995 5.465 4.470 0.000 0.000 0.281 2 S C -1.225 173.370 174.600 -0.009 0.000 1.118 2 S CA -0.441 57.717 58.200 -0.070 0.000 0.947 2 S CB 1.439 64.604 63.200 -0.059 0.000 1.053 2 S HN 1.455 nan 8.310 nan 0.000 0.482 3 F N 1.583 121.428 119.950 -0.174 0.000 2.713 3 F HA 0.792 5.319 4.527 -0.000 0.000 0.311 3 F C -1.160 174.515 175.800 -0.208 0.000 1.141 3 F CA -0.961 56.886 58.000 -0.254 0.000 0.939 3 F CB 1.287 40.041 39.000 -0.410 0.000 1.325 3 F HN 0.519 nan 8.300 nan 0.000 0.453 4 N N 1.073 119.781 118.700 0.013 0.000 2.655 4 N HA 0.270 5.010 4.740 0.000 0.000 0.277 4 N C -2.515 172.930 175.510 -0.108 0.000 1.177 4 N CA -0.607 52.446 53.050 0.006 0.000 0.882 4 N CB 0.771 39.238 38.487 -0.034 0.000 1.481 4 N HN 0.715 nan 8.380 nan 0.000 0.547 5 Y N 1.442 121.791 120.300 0.082 0.000 2.385 5 Y HA 0.220 4.770 4.550 0.000 0.000 0.341 5 Y C 1.843 177.658 175.900 -0.142 0.000 0.965 5 Y CA -0.512 57.513 58.100 -0.125 0.000 1.180 5 Y CB 1.658 39.858 38.460 -0.433 0.000 1.139 5 Y HN 0.552 nan 8.280 nan 0.000 0.502 6 T N 0.042 114.601 114.554 0.008 0.000 3.067 6 T HA 0.165 4.515 4.350 0.000 0.000 0.257 6 T C 0.461 175.172 174.700 0.018 0.000 1.105 6 T CA 0.149 62.272 62.100 0.039 0.000 1.104 6 T CB 0.013 68.903 68.868 0.036 0.000 0.925 6 T HN 0.695 nan 8.240 nan 0.000 0.498 7 R N -0.906 119.554 120.500 -0.066 0.000 2.733 7 R HA 0.615 4.955 4.340 0.000 0.000 0.272 7 R C -1.991 174.241 176.300 -0.114 0.000 1.029 7 R CA -1.104 54.986 56.100 -0.018 0.000 0.888 7 R CB 0.500 30.861 30.300 0.102 0.000 1.251 7 R HN 0.075 nan 8.270 nan 0.000 0.464 8 F N 0.869 121.001 119.950 0.302 0.000 2.426 8 F HA 0.529 5.056 4.527 0.000 0.000 0.348 8 F C 0.020 175.975 175.800 0.259 0.000 1.124 8 F CA -0.667 57.529 58.000 0.328 0.000 1.008 8 F CB 2.103 41.253 39.000 0.250 0.000 1.139 8 F HN 0.225 nan 8.300 nan 0.000 0.452 9 K N 0.882 121.543 120.400 0.435 0.000 2.221 9 K HA 0.238 4.558 4.320 0.000 0.000 0.243 9 K C -0.904 175.891 176.600 0.326 0.000 0.968 9 K CA -1.104 55.364 56.287 0.302 0.000 0.846 9 K CB 1.378 34.010 32.500 0.219 0.000 1.141 9 K HN 0.352 nan 8.250 nan 0.000 0.434 10 D N 2.354 122.901 120.400 0.244 0.000 2.600 10 D HA -0.017 4.624 4.640 0.000 0.000 0.226 10 D C -0.423 175.997 176.300 0.201 0.000 1.119 10 D CA 0.098 54.244 54.000 0.244 0.000 1.051 10 D CB -0.161 40.741 40.800 0.171 0.000 1.106 10 D HN 0.460 nan 8.370 nan 0.000 0.491 11 D N 0.294 120.826 120.400 0.220 0.000 2.479 11 D HA 0.163 4.803 4.640 0.000 0.000 0.218 11 D C 1.460 177.828 176.300 0.114 0.000 1.177 11 D CA -0.043 54.049 54.000 0.153 0.000 0.830 11 D CB -0.216 40.676 40.800 0.154 0.000 1.014 11 D HN 0.232 nan 8.370 nan 0.000 0.503 12 G N 0.814 109.683 108.800 0.114 0.000 2.187 12 G HA2 -0.387 3.574 3.960 0.000 0.000 0.261 12 G HA3 -0.387 3.574 3.960 0.000 0.000 0.261 12 G C 1.183 176.068 174.900 -0.025 0.000 1.000 12 G CA 1.078 46.201 45.100 0.038 0.000 0.718 12 G HN 0.695 nan 8.290 nan 0.000 0.519 13 S N -1.364 114.350 115.700 0.022 0.000 2.446 13 S HA 0.461 4.931 4.470 0.000 0.000 0.225 13 S C 1.119 175.613 174.600 -0.176 0.000 1.016 13 S CA 0.662 58.838 58.200 -0.039 0.000 0.943 13 S CB 0.282 63.589 63.200 0.178 0.000 0.786 13 S HN 0.553 nan 8.310 nan 0.000 0.508 14 L N 0.650 121.755 121.223 -0.196 0.000 2.304 14 L HA 0.628 4.969 4.340 0.000 0.000 0.268 14 L C -0.593 175.912 176.870 -0.609 0.000 1.010 14 L CA -1.176 53.417 54.840 -0.411 0.000 0.813 14 L CB 1.510 43.270 42.059 -0.499 0.000 1.315 14 L HN 0.112 nan 8.230 nan 0.000 0.445 15 I N 0.794 121.027 120.570 -0.562 0.000 2.362 15 I HA 0.333 4.503 4.170 0.000 0.000 0.289 15 I C -1.137 174.692 176.117 -0.481 0.000 0.994 15 I CA -0.250 60.782 61.300 -0.446 0.000 1.158 15 I CB 1.211 39.086 38.000 -0.208 0.000 1.315 15 I HN 0.213 nan 8.210 nan 0.000 0.451 16 F N 4.432 124.384 119.950 0.003 0.000 2.443 16 F HA 0.568 5.096 4.527 0.000 0.000 0.335 16 F C 0.249 176.044 175.800 -0.007 0.000 1.104 16 F CA -0.613 57.388 58.000 0.001 0.000 1.013 16 F CB 1.313 40.308 39.000 -0.007 0.000 1.136 16 F HN 0.370 nan 8.300 nan 0.000 0.470 17 Q N 0.860 120.770 119.800 0.184 0.000 2.397 17 Q HA 0.603 4.944 4.340 0.000 0.000 0.275 17 Q C 0.454 176.466 176.000 0.020 0.000 1.090 17 Q CA -0.546 55.290 55.803 0.055 0.000 0.809 17 Q CB 2.754 31.484 28.738 -0.013 0.000 1.362 17 Q HN 0.896 nan 8.270 nan 0.000 0.431 18 G N 2.051 110.831 108.800 -0.033 0.000 2.591 18 G HA2 -0.317 3.643 3.960 0.000 0.000 0.298 18 G HA3 -0.317 3.643 3.960 0.000 0.000 0.298 18 G C -0.087 174.794 174.900 -0.031 0.000 1.195 18 G CA 0.445 45.513 45.100 -0.052 0.000 0.989 18 G HN 0.744 nan 8.290 nan 0.000 0.551 19 D N 2.206 122.583 120.400 -0.038 0.000 2.336 19 D HA 0.463 5.103 4.640 0.000 0.000 0.228 19 D C 1.187 177.443 176.300 -0.073 0.000 1.120 19 D CA 0.796 54.761 54.000 -0.058 0.000 0.839 19 D CB -0.085 40.674 40.800 -0.069 0.000 0.932 19 D HN 0.820 nan 8.370 nan 0.000 0.509 20 A N 1.255 124.054 122.820 -0.035 0.000 2.454 20 A HA 0.332 4.652 4.320 0.000 0.000 0.260 20 A C 0.533 177.950 177.584 -0.278 0.000 1.106 20 A CA 0.181 52.169 52.037 -0.080 0.000 0.780 20 A CB 0.576 19.644 19.000 0.114 0.000 1.044 20 A HN -0.132 nan 8.150 nan 0.000 0.498 21 K N 2.136 122.307 120.400 -0.381 0.000 2.536 21 K HA 0.353 4.673 4.320 0.000 0.000 0.269 21 K C -1.150 175.207 176.600 -0.404 0.000 0.965 21 K CA -0.874 55.111 56.287 -0.502 0.000 0.860 21 K CB 1.411 33.765 32.500 -0.243 0.000 1.423 21 K HN 0.488 nan 8.250 nan 0.000 0.438 22 I N 1.803 122.146 120.570 -0.378 0.000 2.505 22 I HA 0.073 4.243 4.170 0.000 0.000 0.287 22 I C 0.779 176.984 176.117 0.147 0.000 1.104 22 I CA -0.009 61.245 61.300 -0.077 0.000 1.387 22 I CB -0.520 37.487 38.000 0.012 0.000 1.404 22 I HN 0.514 nan 8.210 nan 0.000 0.528 23 W N 6.099 127.371 121.300 -0.048 0.000 2.639 23 W HA 0.234 4.894 4.660 0.000 0.000 0.465 23 W C -0.091 176.456 176.519 0.045 0.000 1.742 23 W CA -0.642 56.698 57.345 -0.008 0.000 1.798 23 W CB 1.210 30.663 29.460 -0.012 0.000 1.950 23 W HN 0.244 nan 8.180 nan 0.000 0.713 24 T N 3.148 117.198 114.554 -0.840 0.000 2.928 24 T HA -0.038 4.312 4.350 0.000 0.000 0.305 24 T C -0.418 174.111 174.700 -0.284 0.000 1.035 24 T CA 1.003 62.658 62.100 -0.742 0.000 1.145 24 T CB -0.095 68.057 68.868 -1.194 0.000 0.963 24 T HN 0.411 nan 8.240 nan 0.000 0.545 25 D N 1.576 121.885 120.400 -0.151 0.000 2.907 25 D HA -0.155 4.486 4.640 0.000 0.000 0.226 25 D C 0.979 177.324 176.300 0.075 0.000 1.141 25 D CA 1.440 55.421 54.000 -0.033 0.000 0.779 25 D CB -1.524 39.255 40.800 -0.036 0.000 1.095 25 D HN 1.182 nan 8.370 nan 0.000 0.430 26 G N 0.920 109.785 108.800 0.108 0.000 2.273 26 G HA2 -0.386 3.574 3.960 0.000 0.000 0.280 26 G HA3 -0.386 3.574 3.960 0.000 0.000 0.280 26 G C 0.262 175.384 174.900 0.369 0.000 1.047 26 G CA 0.722 45.959 45.100 0.229 0.000 0.869 26 G HN 0.685 nan 8.290 nan 0.000 0.502 27 R N -0.392 120.295 120.500 0.312 0.000 2.357 27 R HA 0.541 4.881 4.340 0.000 0.000 0.296 27 R C -0.011 176.414 176.300 0.208 0.000 1.052 27 R CA -0.966 55.353 56.100 0.364 0.000 0.988 27 R CB 0.572 31.096 30.300 0.374 0.000 1.025 27 R HN 0.399 nan 8.270 nan 0.000 0.469 28 L N 4.332 125.558 121.223 0.006 0.000 2.295 28 L HA 0.379 4.719 4.340 0.000 0.000 0.288 28 L C -0.917 175.825 176.870 -0.213 0.000 1.079 28 L CA -0.003 54.650 54.840 -0.310 0.000 0.830 28 L CB 0.762 42.270 42.059 -0.918 0.000 1.200 28 L HN 0.726 nan 8.230 nan 0.000 0.438 29 A N 7.192 129.936 122.820 -0.127 0.000 2.260 29 A HA 0.739 5.059 4.320 0.000 0.000 0.314 29 A C -0.376 177.132 177.584 -0.126 0.000 1.257 29 A CA -0.480 51.503 52.037 -0.089 0.000 0.871 29 A CB 0.196 19.163 19.000 -0.055 0.000 1.166 29 A HN 0.779 nan 8.150 nan 0.000 0.522 30 M N 5.853 125.405 119.600 -0.080 0.000 1.980 30 M HA 0.287 4.767 4.480 0.000 0.000 0.282 30 M C -2.734 173.634 176.300 0.112 0.000 0.878 30 M CA -1.508 53.776 55.300 -0.025 0.000 0.900 30 M CB 2.190 34.753 32.600 -0.061 0.000 1.577 30 M HN 0.436 nan 8.290 nan 0.000 0.396 31 P HA 0.159 nan 4.420 nan 0.000 0.278 31 P C 0.406 177.626 177.300 -0.134 0.000 1.258 31 P CA -0.214 62.853 63.100 -0.054 0.000 0.811 31 P CB 1.375 33.042 31.700 -0.054 0.000 1.063 32 T N -0.909 113.538 114.554 -0.178 0.000 2.821 32 T HA -0.117 4.233 4.350 0.000 0.000 0.267 32 T C 0.273 174.759 174.700 -0.356 0.000 1.046 32 T CA 1.485 63.412 62.100 -0.287 0.000 1.139 32 T CB -0.753 67.957 68.868 -0.264 0.000 0.871 32 T HN 0.442 nan 8.240 nan 0.000 0.454 33 D N 0.701 120.950 120.400 -0.251 0.000 2.420 33 D HA 0.318 4.958 4.640 0.000 0.000 0.255 33 D C -1.991 174.204 176.300 -0.175 0.000 1.185 33 D CA -2.352 51.506 54.000 -0.237 0.000 0.904 33 D CB 1.848 42.522 40.800 -0.210 0.000 1.102 33 D HN 0.099 nan 8.370 nan 0.000 0.534 34 P HA -0.002 nan 4.420 nan 0.000 0.242 34 P C 1.260 178.455 177.300 -0.175 0.000 1.197 34 P CA 0.172 63.184 63.100 -0.148 0.000 0.765 34 P CB 0.444 32.060 31.700 -0.140 0.000 0.936 35 L N -0.437 120.689 121.223 -0.163 0.000 2.240 35 L HA 0.025 4.365 4.340 0.000 0.000 0.211 35 L C 1.577 178.343 176.870 -0.172 0.000 1.106 35 L CA 0.259 54.997 54.840 -0.169 0.000 0.793 35 L CB -0.558 41.435 42.059 -0.109 0.000 0.927 35 L HN -0.113 nan 8.230 nan 0.000 0.446 36 V N 1.861 121.686 119.914 -0.149 0.000 2.673 36 V HA 0.045 4.165 4.120 0.000 0.000 0.303 36 V C 0.141 176.142 176.094 -0.155 0.000 1.046 36 V CA -0.549 61.669 62.300 -0.137 0.000 1.126 36 V CB 0.398 32.154 31.823 -0.113 0.000 0.934 36 V HN 0.289 nan 8.190 nan 0.000 0.487 37 N N 6.239 124.840 118.700 -0.164 0.000 2.488 37 N HA 0.321 5.061 4.740 0.000 0.000 0.274 37 N C -0.006 175.406 175.510 -0.165 0.000 1.111 37 N CA -0.192 52.739 53.050 -0.198 0.000 0.974 37 N CB 0.619 38.970 38.487 -0.225 0.000 1.089 37 N HN 0.784 nan 8.380 nan 0.000 0.465 38 R N -1.217 119.199 120.500 -0.139 0.000 3.144 38 R HA -0.133 4.207 4.340 0.000 0.000 0.255 38 R C -0.261 176.042 176.300 0.004 0.000 0.949 38 R CA 0.451 56.530 56.100 -0.036 0.000 0.649 38 R CB -2.273 27.941 30.300 -0.144 0.000 1.229 38 R HN 0.818 nan 8.270 nan 0.000 0.440 39 T N -1.964 112.597 114.554 0.012 0.000 2.910 39 T HA 0.491 4.842 4.350 0.000 0.000 0.293 39 T C 0.397 175.112 174.700 0.026 0.000 1.015 39 T CA -0.362 61.738 62.100 -0.001 0.000 1.094 39 T CB 2.035 70.893 68.868 -0.017 0.000 0.968 39 T HN 0.192 nan 8.240 nan 0.000 0.521 40 T N 2.211 116.761 114.554 -0.008 0.000 2.886 40 T HA 0.629 4.980 4.350 0.000 0.000 0.292 40 T C -0.850 173.831 174.700 -0.033 0.000 1.012 40 T CA -0.778 61.309 62.100 -0.022 0.000 0.982 40 T CB 1.732 70.563 68.868 -0.062 0.000 1.018 40 T HN 0.719 nan 8.240 nan 0.000 0.451 41 S N 1.615 117.320 115.700 0.009 0.000 2.548 41 S HA 0.512 4.983 4.470 0.000 0.000 0.276 41 S C -1.324 173.395 174.600 0.198 0.000 1.129 41 S CA -0.782 57.446 58.200 0.047 0.000 0.931 41 S CB 1.212 64.426 63.200 0.024 0.000 1.068 41 S HN 0.717 nan 8.310 nan 0.000 0.480 42 H N 0.584 119.665 119.070 0.019 0.000 2.572 42 H HA 0.705 5.261 4.556 -0.000 0.000 0.359 42 H C -0.656 174.739 175.328 0.110 0.000 1.134 42 H CA -1.010 55.077 56.048 0.066 0.000 1.187 42 H CB 1.831 31.630 29.762 0.062 0.000 1.597 42 H HN 0.716 nan 8.280 nan 0.000 0.524 43 A N 4.693 127.631 122.820 0.196 0.000 2.569 43 A HA 0.420 4.740 4.320 0.000 0.000 0.282 43 A C -1.150 176.447 177.584 0.022 0.000 1.165 43 A CA -0.536 51.592 52.037 0.152 0.000 0.747 43 A CB 0.318 19.436 19.000 0.197 0.000 1.215 43 A HN 0.499 nan 8.150 nan 0.000 0.431 44 L N 1.597 122.782 121.223 -0.064 0.000 2.334 44 L HA 0.458 4.798 4.340 0.000 0.000 0.273 44 L C -0.167 176.717 176.870 0.023 0.000 1.013 44 L CA -1.127 53.675 54.840 -0.064 0.000 0.816 44 L CB 1.445 43.429 42.059 -0.126 0.000 1.278 44 L HN 0.730 nan 8.230 nan 0.000 0.431 45 Y N 1.345 121.644 120.300 -0.001 0.000 2.610 45 Y HA 0.067 4.617 4.550 -0.000 0.000 0.332 45 Y C 0.926 176.794 175.900 -0.054 0.000 1.201 45 Y CA 0.071 58.063 58.100 -0.180 0.000 1.465 45 Y CB 1.271 39.452 38.460 -0.464 0.000 1.283 45 Y HN 0.665 nan 8.280 nan 0.000 0.563 46 A N 4.269 126.720 122.820 -0.616 0.000 2.302 46 A HA 0.212 4.532 4.320 0.000 0.000 0.219 46 A C 0.289 177.716 177.584 -0.263 0.000 1.243 46 A CA 0.375 52.239 52.037 -0.289 0.000 0.856 46 A CB -0.519 18.308 19.000 -0.288 0.000 0.893 46 A HN 0.641 nan 8.150 nan 0.000 0.491 47 T N 2.041 116.293 114.554 -0.504 0.000 2.861 47 T HA 0.510 4.860 4.350 0.000 0.000 0.287 47 T C -3.044 171.289 174.700 -0.613 0.000 1.003 47 T CA -1.217 60.584 62.100 -0.499 0.000 0.977 47 T CB 2.176 70.851 68.868 -0.322 0.000 0.996 47 T HN 0.032 nan 8.240 nan 0.000 0.448 48 P HA 0.231 nan 4.420 nan 0.000 0.269 48 P C -0.858 176.237 177.300 -0.341 0.000 1.209 48 P CA -0.332 62.160 63.100 -1.014 0.000 0.776 48 P CB 0.511 31.441 31.700 -1.283 0.000 0.876 49 V N 4.735 124.560 119.914 -0.149 0.000 2.370 49 V HA 0.286 4.406 4.120 0.000 0.000 0.283 49 V C -2.068 174.012 176.094 -0.024 0.000 1.023 49 V CA -1.974 60.312 62.300 -0.023 0.000 0.857 49 V CB 1.332 33.169 31.823 0.023 0.000 0.985 49 V HN 0.532 nan 8.190 nan 0.000 0.443 50 P HA 0.269 nan 4.420 nan 0.000 0.280 50 P C 0.584 177.920 177.300 0.059 0.000 1.300 50 P CA -0.076 63.002 63.100 -0.037 0.000 0.785 50 P CB 0.575 32.239 31.700 -0.059 0.000 0.874 51 I N 0.669 121.285 120.570 0.076 0.000 3.645 51 I HA 0.365 4.535 4.170 0.000 0.000 0.300 51 I C 0.281 176.600 176.117 0.336 0.000 1.260 51 I CA -0.033 61.399 61.300 0.220 0.000 1.365 51 I CB -0.088 38.065 38.000 0.255 0.000 1.077 51 I HN 0.213 nan 8.210 nan 0.000 0.439 52 W N 1.124 122.465 121.300 0.069 0.000 3.059 52 W HA 0.569 5.229 4.660 0.001 0.000 0.329 52 W C -2.434 174.112 176.519 0.045 0.000 1.246 52 W CA -1.193 56.189 57.345 0.061 0.000 1.190 52 W CB 0.701 30.197 29.460 0.059 0.000 1.423 52 W HN -0.100 nan 8.180 nan 0.000 0.571 53 D N 0.636 121.213 120.400 0.295 0.000 2.549 53 D HA 0.334 4.974 4.640 0.000 0.000 0.251 53 D C 1.152 177.593 176.300 0.236 0.000 1.153 53 D CA -0.108 53.947 54.000 0.092 0.000 0.861 53 D CB 2.306 43.157 40.800 0.086 0.000 1.207 53 D HN 0.382 nan 8.370 nan 0.000 0.543 54 S N 3.228 118.974 115.700 0.077 0.000 2.353 54 S HA -0.248 4.222 4.470 0.000 0.000 0.222 54 S C 2.196 176.901 174.600 0.176 0.000 1.035 54 S CA 0.988 59.321 58.200 0.221 0.000 1.025 54 S CB -0.679 62.560 63.200 0.065 0.000 0.902 54 S HN 0.543 nan 8.310 nan 0.000 0.440 55 A N 2.107 124.983 122.820 0.094 0.000 1.892 55 A HA -0.120 4.200 4.320 0.000 0.000 0.218 55 A C 2.604 180.238 177.584 0.084 0.000 1.188 55 A CA 2.764 54.845 52.037 0.073 0.000 0.631 55 A CB -1.576 17.450 19.000 0.043 0.000 0.822 55 A HN 0.866 nan 8.150 nan 0.000 0.447 56 T N -5.633 108.980 114.554 0.098 0.000 3.014 56 T HA 0.419 4.769 4.350 0.000 0.000 0.250 56 T C 1.540 176.304 174.700 0.106 0.000 1.060 56 T CA 1.075 63.227 62.100 0.086 0.000 1.040 56 T CB 0.284 69.197 68.868 0.074 0.000 0.971 56 T HN 1.818 nan 8.240 nan 0.000 0.497 57 G N 1.858 110.759 108.800 0.169 0.000 2.184 57 G HA2 -0.299 3.661 3.960 0.000 0.000 0.264 57 G HA3 -0.299 3.661 3.960 0.000 0.000 0.264 57 G C -0.028 174.970 174.900 0.162 0.000 0.975 57 G CA 0.119 45.325 45.100 0.176 0.000 0.642 57 G HN 0.722 nan 8.290 nan 0.000 0.536 58 N N -0.309 118.487 118.700 0.159 0.000 2.407 58 N HA 0.357 5.097 4.740 0.000 0.000 0.250 58 N C 0.066 175.712 175.510 0.228 0.000 1.236 58 N CA 0.252 53.391 53.050 0.149 0.000 0.879 58 N CB 1.093 39.650 38.487 0.118 0.000 1.088 58 N HN 0.144 nan 8.380 nan 0.000 0.450 59 V N 1.196 121.231 119.914 0.202 0.000 2.581 59 V HA 0.544 4.664 4.120 0.000 0.000 0.303 59 V C 0.383 176.627 176.094 0.250 0.000 1.041 59 V CA -0.914 61.549 62.300 0.272 0.000 0.907 59 V CB 1.514 33.480 31.823 0.238 0.000 0.994 59 V HN 0.785 nan 8.190 nan 0.000 0.442 60 A N 3.193 126.183 122.820 0.283 0.000 2.366 60 A HA 0.625 4.945 4.320 0.000 0.000 0.249 60 A C 0.406 178.178 177.584 0.315 0.000 1.084 60 A CA -0.047 52.144 52.037 0.257 0.000 0.794 60 A CB 0.301 19.464 19.000 0.272 0.000 1.034 60 A HN 0.769 nan 8.150 nan 0.000 0.491 61 S N -0.416 115.412 115.700 0.213 0.000 2.593 61 S HA 0.802 5.273 4.470 0.000 0.000 0.297 61 S C -0.789 173.920 174.600 0.182 0.000 1.112 61 S CA -0.255 58.040 58.200 0.159 0.000 1.043 61 S CB 0.953 64.159 63.200 0.009 0.000 1.054 61 S HN 0.898 nan 8.310 nan 0.000 0.516 62 F N 0.405 120.387 119.950 0.054 0.000 2.631 62 F HA 0.799 5.326 4.527 -0.000 0.000 0.308 62 F C -1.358 174.335 175.800 -0.179 0.000 1.097 62 F CA -1.301 56.590 58.000 -0.182 0.000 0.952 62 F CB 0.828 39.640 39.000 -0.313 0.000 1.307 62 F HN 0.514 nan 8.300 nan 0.000 0.450 63 I N 1.814 122.368 120.570 -0.026 0.000 2.608 63 I HA 0.738 4.909 4.170 0.000 0.000 0.295 63 I C -1.426 174.650 176.117 -0.068 0.000 1.049 63 I CA -0.209 61.086 61.300 -0.008 0.000 1.063 63 I CB 2.200 40.157 38.000 -0.070 0.000 1.248 63 I HN 0.988 nan 8.210 nan 0.000 0.424 64 T N 4.417 119.029 114.554 0.097 0.000 2.956 64 T HA 0.636 4.987 4.350 0.000 0.000 0.312 64 T C -1.399 173.425 174.700 0.206 0.000 1.151 64 T CA -0.320 61.890 62.100 0.183 0.000 1.024 64 T CB 1.306 70.420 68.868 0.410 0.000 1.140 64 T HN 0.637 nan 8.240 nan 0.000 0.473 65 S N 2.818 118.709 115.700 0.318 0.000 2.548 65 S HA 0.941 5.411 4.470 0.000 0.000 0.286 65 S C -1.459 173.486 174.600 0.574 0.000 1.098 65 S CA -0.766 57.569 58.200 0.224 0.000 0.930 65 S CB 1.133 64.404 63.200 0.118 0.000 1.070 65 S HN 0.745 nan 8.310 nan 0.000 0.480 66 F N -0.970 119.225 119.950 0.408 0.000 2.678 66 F HA 0.816 5.343 4.527 -0.000 0.000 0.308 66 F C -0.511 175.509 175.800 0.367 0.000 1.118 66 F CA -1.021 57.253 58.000 0.457 0.000 0.959 66 F CB 1.069 40.342 39.000 0.454 0.000 1.305 66 F HN 0.528 nan 8.300 nan 0.000 0.443 67 S N 1.722 117.753 115.700 0.552 0.000 2.513 67 S HA 0.943 5.414 4.470 0.000 0.000 0.299 67 S C -1.150 173.733 174.600 0.472 0.000 1.087 67 S CA -0.595 57.842 58.200 0.395 0.000 1.012 67 S CB 1.964 65.349 63.200 0.309 0.000 1.044 67 S HN 1.363 nan 8.310 nan 0.000 0.485 68 F N -0.811 119.230 119.950 0.151 0.000 2.773 68 F HA 0.817 5.344 4.527 0.001 0.000 0.314 68 F C -1.954 173.889 175.800 0.071 0.000 1.160 68 F CA -1.445 56.486 58.000 -0.116 0.000 0.920 68 F CB 0.897 39.793 39.000 -0.173 0.000 1.323 68 F HN 0.573 nan 8.300 nan 0.000 0.457 69 I N 2.421 123.018 120.570 0.045 0.000 2.656 69 I HA 0.566 4.736 4.170 0.000 0.000 0.292 69 I C -1.078 175.174 176.117 0.226 0.000 1.144 69 I CA -1.320 60.062 61.300 0.137 0.000 1.038 69 I CB 2.450 40.659 38.000 0.349 0.000 1.244 69 I HN 0.772 nan 8.210 nan 0.000 0.420 70 V N 1.975 122.046 119.914 0.261 0.000 2.547 70 V HA 0.797 4.917 4.120 0.000 0.000 0.299 70 V C -0.298 175.855 176.094 0.097 0.000 1.040 70 V CA -0.156 62.274 62.300 0.217 0.000 0.913 70 V CB 1.661 33.716 31.823 0.387 0.000 0.992 70 V HN 0.695 nan 8.190 nan 0.000 0.449 71 S N 3.333 119.045 115.700 0.020 0.000 2.547 71 S HA 0.507 4.977 4.470 0.000 0.000 0.281 71 S C -0.459 174.135 174.600 -0.010 0.000 1.118 71 S CA -0.812 57.400 58.200 0.020 0.000 0.947 71 S CB 1.280 64.509 63.200 0.048 0.000 1.053 71 S HN 0.968 nan 8.310 nan 0.000 0.482 72 N N 0.454 119.157 118.700 0.005 0.000 2.415 72 N HA 0.319 5.059 4.740 0.000 0.000 0.248 72 N C -0.863 174.666 175.510 0.032 0.000 1.271 72 N CA -0.378 52.680 53.050 0.014 0.000 0.913 72 N CB 0.478 38.977 38.487 0.019 0.000 1.129 72 N HN 0.244 nan 8.380 nan 0.000 0.444 73 V N 1.480 121.435 119.914 0.069 0.000 2.394 73 V HA 0.103 4.223 4.120 0.000 0.000 0.282 73 V C 0.281 176.472 176.094 0.163 0.000 1.031 73 V CA -0.575 61.800 62.300 0.125 0.000 0.881 73 V CB 1.221 33.132 31.823 0.146 0.000 0.982 73 V HN 0.637 nan 8.190 nan 0.000 0.451 74 Q N 3.870 123.722 119.800 0.088 0.000 2.269 74 Q HA 0.094 4.434 4.340 0.000 0.000 0.300 74 Q C 1.152 177.088 176.000 -0.107 0.000 1.070 74 Q CA 1.140 56.947 55.803 0.005 0.000 0.957 74 Q CB 0.157 28.891 28.738 -0.006 0.000 1.131 74 Q HN 0.847 nan 8.270 nan 0.000 0.377 75 R N 0.395 120.794 120.500 -0.168 0.000 3.198 75 R HA -0.209 4.131 4.340 0.000 0.000 0.451 75 R C -1.637 174.413 176.300 -0.417 0.000 0.521 75 R CA 1.589 57.489 56.100 -0.333 0.000 1.453 75 R CB -2.333 27.692 30.300 -0.459 0.000 2.060 75 R HN 0.506 nan 8.270 nan 0.000 0.347 76 Y N 2.568 122.858 120.300 -0.016 0.000 2.342 76 Y HA 0.667 5.218 4.550 0.000 0.000 0.334 76 Y C -1.788 174.103 175.900 -0.014 0.000 1.067 76 Y CA -2.189 55.901 58.100 -0.017 0.000 1.128 76 Y CB 1.333 39.778 38.460 -0.024 0.000 1.200 76 Y HN -0.032 nan 8.280 nan 0.000 0.464 77 P HA 0.120 nan 4.420 nan 0.000 0.274 77 P C -2.799 174.544 177.300 0.071 0.000 1.231 77 P CA -1.801 61.353 63.100 0.091 0.000 0.790 77 P CB 0.744 32.494 31.700 0.084 0.000 0.951 78 P HA 0.169 nan 4.420 nan 0.000 0.280 78 P C -0.435 176.881 177.300 0.027 0.000 1.244 78 P CA 0.300 63.422 63.100 0.036 0.000 0.784 78 P CB 0.801 32.518 31.700 0.029 0.000 0.913 79 T N -1.350 113.222 114.554 0.031 0.000 2.749 79 T HA 0.281 4.631 4.350 0.000 0.000 0.310 79 T C -0.250 174.560 174.700 0.182 0.000 1.496 79 T CA -0.513 61.624 62.100 0.062 0.000 1.006 79 T CB 1.529 70.302 68.868 -0.158 0.000 1.457 79 T HN 0.220 nan 8.240 nan 0.000 0.497 80 D N -0.268 120.277 120.400 0.241 0.000 2.455 80 D HA 0.399 5.039 4.640 0.000 0.000 0.228 80 D C 0.931 177.350 176.300 0.199 0.000 1.070 80 D CA 1.035 55.140 54.000 0.174 0.000 0.881 80 D CB 1.181 42.040 40.800 0.097 0.000 1.087 80 D HN 1.124 nan 8.370 nan 0.000 0.498 81 G N 0.276 109.184 108.800 0.181 0.000 2.352 81 G HA2 0.250 4.210 3.960 0.000 0.000 0.302 81 G HA3 0.250 4.210 3.960 0.000 0.000 0.302 81 G C -2.155 172.482 174.900 -0.438 0.000 1.370 81 G CA -0.414 44.725 45.100 0.066 0.000 0.918 81 G HN 0.064 nan 8.290 nan 0.000 0.610 82 V N -0.149 119.623 119.914 -0.236 0.000 2.789 82 V HA 0.874 4.995 4.120 0.000 0.000 0.311 82 V C -0.387 175.699 176.094 -0.013 0.000 1.073 82 V CA -0.036 62.090 62.300 -0.290 0.000 0.921 82 V CB 1.773 33.381 31.823 -0.358 0.000 1.009 82 V HN 2.157 nan 8.190 nan 0.000 0.426 83 V N 4.217 124.129 119.914 -0.003 0.000 2.876 83 V HA 0.711 4.831 4.120 0.000 0.000 0.312 83 V C -1.049 175.156 176.094 0.186 0.000 1.085 83 V CA -0.834 61.533 62.300 0.112 0.000 0.945 83 V CB 1.727 33.536 31.823 -0.022 0.000 1.017 83 V HN 0.973 nan 8.190 nan 0.000 0.428 84 F N 7.060 127.067 119.950 0.096 0.000 2.404 84 F HA 0.852 5.379 4.527 0.000 0.000 0.345 84 F C -0.649 175.205 175.800 0.090 0.000 1.110 84 F CA -1.014 56.884 58.000 -0.169 0.000 1.130 84 F CB 1.070 40.008 39.000 -0.103 0.000 1.129 84 F HN 0.757 nan 8.300 nan 0.000 0.500 85 F N 5.058 124.374 119.950 -1.056 0.000 2.645 85 F HA 0.773 5.300 4.527 -0.000 0.000 0.310 85 F C -2.482 172.908 175.800 -0.683 0.000 1.102 85 F CA -1.451 56.184 58.000 -0.608 0.000 0.952 85 F CB 1.080 39.909 39.000 -0.285 0.000 1.326 85 F HN 0.243 nan 8.300 nan 0.000 0.456 86 L N 2.982 123.988 121.223 -0.363 0.000 2.329 86 L HA 0.928 5.269 4.340 0.000 0.000 0.279 86 L C -0.303 176.523 176.870 -0.073 0.000 1.014 86 L CA -0.787 53.849 54.840 -0.341 0.000 0.814 86 L CB 1.527 43.529 42.059 -0.094 0.000 1.257 86 L HN 1.043 nan 8.230 nan 0.000 0.424 87 A N 3.367 126.108 122.820 -0.133 0.000 2.587 87 A HA 0.894 5.214 4.320 0.000 0.000 0.293 87 A C -2.856 174.757 177.584 0.048 0.000 1.087 87 A CA -1.606 50.477 52.037 0.077 0.000 0.692 87 A CB 1.401 20.535 19.000 0.223 0.000 1.291 87 A HN 0.454 nan 8.150 nan 0.000 0.407 88 P HA -0.079 nan 4.420 nan 0.000 0.261 88 P C -0.219 177.124 177.300 0.072 0.000 1.173 88 P CA 0.303 63.460 63.100 0.096 0.000 0.760 88 P CB 0.308 32.059 31.700 0.084 0.000 0.783 89 W N 3.980 125.255 121.300 -0.042 0.000 2.347 89 W HA 0.177 4.837 4.660 -0.000 0.000 0.333 89 W C 0.944 177.442 176.519 -0.035 0.000 1.383 89 W CA 1.724 59.035 57.345 -0.057 0.000 1.283 89 W CB -0.050 29.370 29.460 -0.067 0.000 1.253 89 W HN 0.819 nan 8.180 nan 0.000 0.563 90 G N 3.118 111.377 108.800 -0.902 0.000 2.218 90 G HA2 -0.277 3.683 3.960 0.000 0.000 0.216 90 G HA3 -0.277 3.683 3.960 0.000 0.000 0.216 90 G C 0.442 175.156 174.900 -0.310 0.000 0.994 90 G CA 0.056 44.834 45.100 -0.538 0.000 0.637 90 G HN 0.636 nan 8.290 nan 0.000 0.505 91 T N 1.977 116.391 114.554 -0.233 0.000 2.923 91 T HA 0.363 4.714 4.350 0.000 0.000 0.309 91 T C 0.129 174.772 174.700 -0.094 0.000 1.059 91 T CA 1.005 63.048 62.100 -0.095 0.000 1.133 91 T CB 0.449 69.317 68.868 -0.001 0.000 1.053 91 T HN 0.365 nan 8.240 nan 0.000 0.530 92 E N 1.850 122.025 120.200 -0.041 0.000 2.359 92 E HA 0.389 4.739 4.350 0.000 0.000 0.266 92 E C 0.092 176.657 176.600 -0.058 0.000 0.920 92 E CA -0.921 55.443 56.400 -0.061 0.000 0.788 92 E CB 1.525 31.170 29.700 -0.091 0.000 1.279 92 E HN 0.545 nan 8.360 nan 0.000 0.438 93 I N 3.188 123.630 120.570 -0.215 0.000 2.821 93 I HA -0.057 4.114 4.170 0.000 0.000 0.294 93 I C -1.919 174.098 176.117 -0.167 0.000 1.210 93 I CA -0.829 60.268 61.300 -0.338 0.000 1.430 93 I CB -0.166 37.538 38.000 -0.493 0.000 1.356 93 I HN 0.045 nan 8.210 nan 0.000 0.563 94 P HA 0.149 nan 4.420 nan 0.000 0.272 94 P C -2.402 174.830 177.300 -0.112 0.000 1.223 94 P CA -1.054 61.981 63.100 -0.108 0.000 0.784 94 P CB -0.130 31.501 31.700 -0.115 0.000 0.923 95 P HA 0.021 nan 4.420 nan 0.000 0.272 95 P C -0.464 176.767 177.300 -0.113 0.000 1.230 95 P CA 0.067 63.113 63.100 -0.090 0.000 0.788 95 P CB -0.047 31.607 31.700 -0.077 0.000 0.949 96 N N -1.189 117.452 118.700 -0.098 0.000 2.735 96 N HA -0.181 4.560 4.740 0.000 0.000 0.248 96 N C 0.138 175.529 175.510 -0.199 0.000 1.083 96 N CA 0.852 53.820 53.050 -0.137 0.000 0.703 96 N CB -2.144 36.229 38.487 -0.189 0.000 1.005 96 N HN 0.531 nan 8.380 nan 0.000 0.550 97 S N -2.063 113.579 115.700 -0.095 0.000 2.593 97 S HA 0.111 4.581 4.470 0.000 0.000 0.236 97 S C 0.426 175.072 174.600 0.076 0.000 0.991 97 S CA -0.630 57.537 58.200 -0.054 0.000 0.963 97 S CB 0.496 63.633 63.200 -0.104 0.000 0.865 97 S HN 0.296 nan 8.310 nan 0.000 0.488 98 Q N 1.117 121.003 119.800 0.145 0.000 2.454 98 Q HA 0.460 4.800 4.340 0.000 0.000 0.247 98 Q C 1.383 177.550 176.000 0.279 0.000 1.028 98 Q CA 0.471 56.430 55.803 0.260 0.000 0.910 98 Q CB 0.236 29.216 28.738 0.405 0.000 1.276 98 Q HN 0.496 nan 8.270 nan 0.000 0.489 99 G N 1.020 109.986 108.800 0.277 0.000 2.629 99 G HA2 -0.409 3.551 3.960 0.000 0.000 0.313 99 G HA3 -0.409 3.551 3.960 0.000 0.000 0.313 99 G C 0.832 175.707 174.900 -0.041 0.000 1.217 99 G CA 0.091 45.224 45.100 0.056 0.000 0.994 99 G HN 0.870 nan 8.290 nan 0.000 0.549 100 G N -1.134 107.549 108.800 -0.194 0.000 2.559 100 G HA2 0.129 4.089 3.960 0.000 0.000 0.216 100 G HA3 0.129 4.089 3.960 0.000 0.000 0.216 100 G C 1.343 176.193 174.900 -0.083 0.000 1.126 100 G CA 1.630 46.697 45.100 -0.055 0.000 0.778 100 G HN 0.640 nan 8.290 nan 0.000 0.543 101 Y N -0.518 119.821 120.300 0.065 0.000 2.490 101 Y HA 0.363 4.913 4.550 -0.000 0.000 0.281 101 Y C 1.561 177.387 175.900 -0.124 0.000 1.174 101 Y CA -0.493 57.562 58.100 -0.075 0.000 1.295 101 Y CB 0.084 38.459 38.460 -0.141 0.000 1.062 101 Y HN -0.001 nan 8.280 nan 0.000 0.522 102 L N -0.465 120.770 121.223 0.020 0.000 4.232 102 L HA -0.326 4.014 4.340 0.000 0.000 0.415 102 L C 1.392 178.170 176.870 -0.154 0.000 1.168 102 L CA 0.705 55.500 54.840 -0.074 0.000 0.966 102 L CB -1.966 40.033 42.059 -0.100 0.000 2.052 102 L HN 0.492 nan 8.230 nan 0.000 0.887 103 G N 0.113 108.855 108.800 -0.096 0.000 2.168 103 G HA2 -0.339 3.621 3.960 0.000 0.000 0.257 103 G HA3 -0.339 3.621 3.960 0.000 0.000 0.257 103 G C 0.635 175.409 174.900 -0.209 0.000 0.997 103 G CA 0.826 45.862 45.100 -0.107 0.000 0.708 103 G HN 0.895 nan 8.290 nan 0.000 0.520 104 I N -4.820 115.514 120.570 -0.393 0.000 4.471 104 I HA 0.379 4.549 4.170 0.000 0.000 0.326 104 I C 0.391 176.112 176.117 -0.660 0.000 1.300 104 I CA 0.250 61.117 61.300 -0.721 0.000 1.237 104 I CB 0.805 38.099 38.000 -1.178 0.000 1.195 104 I HN -0.028 nan 8.210 nan 0.000 0.427 105 T N 2.560 116.882 114.554 -0.386 0.000 2.792 105 T HA 0.227 4.578 4.350 0.000 0.000 0.280 105 T C -0.803 173.779 174.700 -0.196 0.000 0.990 105 T CA -0.179 61.794 62.100 -0.212 0.000 0.960 105 T CB 1.846 70.689 68.868 -0.042 0.000 0.939 105 T HN 0.109 nan 8.240 nan 0.000 0.439 106 D N 2.388 122.677 120.400 -0.186 0.000 2.344 106 D HA 0.054 4.695 4.640 0.000 0.000 0.253 106 D C 1.430 177.525 176.300 -0.341 0.000 1.255 106 D CA -0.167 53.695 54.000 -0.230 0.000 0.894 106 D CB 0.802 41.518 40.800 -0.140 0.000 1.067 106 D HN 0.517 nan 8.370 nan 0.000 0.492 107 S N 1.879 117.201 115.700 -0.629 0.000 2.469 107 S HA -0.111 4.359 4.470 0.000 0.000 0.238 107 S C 1.405 175.769 174.600 -0.393 0.000 0.998 107 S CA 0.325 58.008 58.200 -0.862 0.000 0.957 107 S CB 0.077 62.322 63.200 -1.591 0.000 0.764 107 S HN 0.252 nan 8.310 nan 0.000 0.514 108 S N 1.970 117.510 115.700 -0.266 0.000 2.614 108 S HA 0.333 4.803 4.470 0.000 0.000 0.230 108 S C -0.043 174.492 174.600 -0.107 0.000 0.952 108 S CA -0.516 57.592 58.200 -0.152 0.000 0.949 108 S CB -0.308 62.822 63.200 -0.117 0.000 0.786 108 S HN 0.581 nan 8.310 nan 0.000 0.478 109 N N 0.440 119.074 118.700 -0.111 0.000 2.260 109 N HA 0.456 5.196 4.740 0.000 0.000 0.293 109 N C 0.084 175.561 175.510 -0.055 0.000 1.058 109 N CA 0.220 53.229 53.050 -0.068 0.000 0.824 109 N CB 1.495 39.946 38.487 -0.061 0.000 1.551 109 N HN -0.032 nan 8.380 nan 0.000 0.475 110 S N 1.726 117.406 115.700 -0.033 0.000 4.151 110 S HA -0.246 4.225 4.470 0.000 0.000 0.617 110 S C 0.330 174.930 174.600 -0.000 0.000 1.878 110 S CA 0.993 59.184 58.200 -0.015 0.000 4.245 110 S CB -1.004 62.188 63.200 -0.013 0.000 0.205 110 S HN 0.721 nan 8.310 nan 0.000 0.468 111 Q N 1.336 121.145 119.800 0.015 0.000 1.921 111 Q HA 0.346 4.686 4.340 0.000 0.000 0.192 111 Q C -1.023 175.007 176.000 0.050 0.000 0.755 111 Q CA -0.033 55.782 55.803 0.019 0.000 0.904 111 Q CB 0.212 28.955 28.738 0.008 0.000 1.222 111 Q HN 0.576 nan 8.270 nan 0.000 0.417 112 N N 1.891 120.640 118.700 0.082 0.000 2.365 112 N HA -0.082 4.659 4.740 0.000 0.000 0.265 112 N C -0.405 175.252 175.510 0.245 0.000 1.288 112 N CA 0.564 53.728 53.050 0.190 0.000 0.869 112 N CB 0.486 39.137 38.487 0.273 0.000 1.071 112 N HN 0.231 nan 8.380 nan 0.000 0.480 113 Q N 3.142 123.113 119.800 0.285 0.000 2.413 113 Q HA 0.424 4.764 4.340 0.000 0.000 0.258 113 Q C -1.486 174.719 176.000 0.343 0.000 1.037 113 Q CA -0.618 55.306 55.803 0.201 0.000 0.764 113 Q CB 0.290 29.105 28.738 0.128 0.000 1.217 113 Q HN 0.583 nan 8.270 nan 0.000 0.490 114 F N -0.052 119.937 119.950 0.066 0.000 2.799 114 F HA 0.611 5.138 4.527 -0.000 0.000 0.316 114 F C -2.180 173.673 175.800 0.089 0.000 1.155 114 F CA -1.141 56.919 58.000 0.100 0.000 0.916 114 F CB 0.772 39.855 39.000 0.139 0.000 1.294 114 F HN -0.001 nan 8.300 nan 0.000 0.447 115 V N 1.842 121.843 119.914 0.145 0.000 2.540 115 V HA 0.926 5.046 4.120 0.000 0.000 0.302 115 V C -0.444 175.853 176.094 0.337 0.000 1.035 115 V CA -0.177 62.173 62.300 0.085 0.000 0.873 115 V CB 1.211 33.088 31.823 0.090 0.000 0.992 115 V HN 1.282 nan 8.190 nan 0.000 0.428 116 A N 4.118 127.150 122.820 0.354 0.000 2.498 116 A HA 0.900 5.220 4.320 0.000 0.000 0.298 116 A C -1.299 176.459 177.584 0.291 0.000 1.075 116 A CA -0.592 51.670 52.037 0.376 0.000 0.714 116 A CB 2.182 21.425 19.000 0.405 0.000 1.299 116 A HN 0.619 nan 8.150 nan 0.000 0.407 117 V N 2.626 122.730 119.914 0.317 0.000 2.334 117 V HA 0.363 4.484 4.120 0.000 0.000 0.281 117 V C -0.090 176.031 176.094 0.043 0.000 1.016 117 V CA -0.347 62.060 62.300 0.179 0.000 0.832 117 V CB 0.937 32.919 31.823 0.265 0.000 0.999 117 V HN 0.990 nan 8.190 nan 0.000 0.439 118 E N 4.229 124.372 120.200 -0.095 0.000 2.214 118 E HA 0.640 4.990 4.350 0.000 0.000 0.274 118 E C -1.511 174.865 176.600 -0.374 0.000 0.977 118 E CA -0.712 55.630 56.400 -0.096 0.000 0.827 118 E CB 1.636 31.344 29.700 0.012 0.000 1.130 118 E HN 0.422 nan 8.360 nan 0.000 0.394 119 F N 1.689 121.596 119.950 -0.071 0.000 2.359 119 F HA 0.216 4.743 4.527 0.001 0.000 0.369 119 F C -0.279 175.580 175.800 0.099 0.000 1.084 119 F CA -0.865 57.024 58.000 -0.185 0.000 1.096 119 F CB 1.257 40.016 39.000 -0.402 0.000 1.335 119 F HN 0.445 nan 8.300 nan 0.000 0.457 120 D N 1.381 121.878 120.400 0.163 0.000 2.329 120 D HA 0.153 4.793 4.640 0.000 0.000 0.232 120 D C 0.761 177.155 176.300 0.158 0.000 1.088 120 D CA -0.036 53.971 54.000 0.011 0.000 0.835 120 D CB 1.588 42.085 40.800 -0.505 0.000 1.078 120 D HN 0.451 nan 8.370 nan 0.000 0.495 121 S N 2.812 118.670 115.700 0.264 0.000 2.535 121 S HA 0.001 4.471 4.470 0.000 0.000 0.214 121 S C 0.510 175.211 174.600 0.168 0.000 0.980 121 S CA -0.021 58.289 58.200 0.184 0.000 0.907 121 S CB -0.015 63.311 63.200 0.210 0.000 0.790 121 S HN 0.539 nan 8.310 nan 0.000 0.510 122 H N 2.657 121.746 119.070 0.030 0.000 2.970 122 H HA 0.450 5.006 4.556 0.000 0.000 0.315 122 H C -3.165 172.133 175.328 -0.049 0.000 0.992 122 H CA -1.895 54.145 56.048 -0.014 0.000 1.363 122 H CB 1.752 31.494 29.762 -0.033 0.000 1.532 122 H HN -0.028 nan 8.280 nan 0.000 0.514 123 P HA 0.046 nan 4.420 nan 0.000 0.268 123 P C -0.652 176.253 177.300 -0.660 0.000 1.282 123 P CA 0.025 62.917 63.100 -0.348 0.000 0.880 123 P CB 0.386 31.961 31.700 -0.209 0.000 0.971 124 N N 0.947 119.189 118.700 -0.764 0.000 2.379 124 N HA 0.096 4.836 4.740 0.000 0.000 0.260 124 N C 1.697 176.664 175.510 -0.905 0.000 1.254 124 N CA -0.671 51.703 53.050 -1.127 0.000 0.958 124 N CB 0.585 37.764 38.487 -2.181 0.000 1.208 124 N HN 0.142 nan 8.380 nan 0.000 0.532 125 V N -1.385 118.053 119.914 -0.793 0.000 2.594 125 V HA -0.107 4.013 4.120 0.000 0.000 0.253 125 V C 0.993 176.980 176.094 -0.178 0.000 1.069 125 V CA 1.344 63.440 62.300 -0.341 0.000 1.082 125 V CB -0.921 30.823 31.823 -0.130 0.000 0.680 125 V HN 0.944 nan 8.190 nan 0.000 0.469 126 W N -0.079 121.171 121.300 -0.084 0.000 3.278 126 W HA 0.499 5.160 4.660 0.002 0.000 0.308 126 W C 0.244 176.717 176.519 -0.078 0.000 1.253 126 W CA -1.121 56.185 57.345 -0.065 0.000 1.759 126 W CB -0.833 28.596 29.460 -0.052 0.000 1.093 126 W HN 0.020 nan 8.180 nan 0.000 0.648 127 D N 2.087 122.314 120.400 -0.289 0.000 2.360 127 D HA 0.107 4.747 4.640 0.000 0.000 0.242 127 D C -2.129 174.035 176.300 -0.226 0.000 1.184 127 D CA -1.615 52.246 54.000 -0.232 0.000 0.930 127 D CB 0.275 40.886 40.800 -0.315 0.000 1.161 127 D HN -0.213 nan 8.370 nan 0.000 0.447 128 P HA -0.015 nan 4.420 nan 0.000 0.263 128 P C 0.163 177.366 177.300 -0.160 0.000 1.195 128 P CA 0.225 63.187 63.100 -0.230 0.000 0.762 128 P CB 0.347 31.876 31.700 -0.284 0.000 0.799 129 K N 2.496 122.841 120.400 -0.093 0.000 2.577 129 K HA 0.145 4.465 4.320 0.000 0.000 0.210 129 K C -0.176 176.393 176.600 -0.052 0.000 1.048 129 K CA 0.004 56.250 56.287 -0.069 0.000 1.188 129 K CB 0.105 32.580 32.500 -0.041 0.000 0.910 129 K HN 0.308 nan 8.250 nan 0.000 0.483 130 S N 0.647 116.312 115.700 -0.058 0.000 2.671 130 S HA 0.204 4.674 4.470 0.000 0.000 0.272 130 S C -0.258 174.319 174.600 -0.038 0.000 1.174 130 S CA -0.755 57.425 58.200 -0.034 0.000 1.004 130 S CB 0.764 63.947 63.200 -0.029 0.000 1.077 130 S HN 0.329 nan 8.310 nan 0.000 0.553 131 L N 2.544 123.754 121.223 -0.022 0.000 2.312 131 L HA 0.343 4.684 4.340 0.000 0.000 0.287 131 L C -0.531 176.331 176.870 -0.013 0.000 1.091 131 L CA 0.310 55.135 54.840 -0.025 0.000 0.846 131 L CB -0.667 41.382 42.059 -0.017 0.000 1.219 131 L HN 0.592 nan 8.230 nan 0.000 0.439 132 R N 2.868 123.353 120.500 -0.024 0.000 2.589 132 R HA 0.452 4.792 4.340 0.000 0.000 0.293 132 R C 0.289 176.603 176.300 0.023 0.000 0.963 132 R CA -0.648 55.465 56.100 0.021 0.000 0.905 132 R CB 2.131 32.446 30.300 0.026 0.000 1.144 132 R HN 0.568 nan 8.270 nan 0.000 0.459 133 S N 0.426 116.158 115.700 0.054 0.000 2.582 133 S HA 0.093 4.563 4.470 0.000 0.000 0.159 133 S C 0.272 174.986 174.600 0.190 0.000 0.918 133 S CA -0.184 58.048 58.200 0.053 0.000 1.287 133 S CB 0.087 63.289 63.200 0.004 0.000 0.667 133 S HN 0.540 nan 8.310 nan 0.000 0.462 134 S N 2.270 118.042 115.700 0.119 0.000 2.568 134 S HA 0.275 4.745 4.470 0.000 0.000 0.282 134 S C -0.220 174.622 174.600 0.403 0.000 1.338 134 S CA -0.182 58.120 58.200 0.171 0.000 1.045 134 S CB -0.099 63.020 63.200 -0.135 0.000 0.873 134 S HN 0.701 nan 8.310 nan 0.000 0.516 135 H N -0.738 118.611 119.070 0.464 0.000 3.014 135 H HA 0.499 5.055 4.556 0.000 0.000 0.337 135 H C -1.792 173.711 175.328 0.292 0.000 1.320 135 H CA -1.097 55.166 56.048 0.359 0.000 1.128 135 H CB 0.379 30.249 29.762 0.181 0.000 1.862 135 H HN 0.436 nan 8.280 nan 0.000 0.536 136 I N 1.418 122.101 120.570 0.188 0.000 2.355 136 I HA 0.523 4.693 4.170 0.000 0.000 0.288 136 I C 0.454 176.561 176.117 -0.016 0.000 0.999 136 I CA -0.267 60.944 61.300 -0.149 0.000 1.163 136 I CB 1.775 39.622 38.000 -0.255 0.000 1.316 136 I HN 0.761 nan 8.210 nan 0.000 0.454 137 G N 6.291 115.073 108.800 -0.030 0.000 2.498 137 G HA2 0.808 4.768 3.960 0.000 0.000 0.312 137 G HA3 0.808 4.768 3.960 0.000 0.000 0.312 137 G C -1.010 173.908 174.900 0.030 0.000 1.230 137 G CA -0.600 44.542 45.100 0.071 0.000 0.968 137 G HN 0.428 nan 8.290 nan 0.000 0.481 138 I N 1.195 121.804 120.570 0.065 0.000 2.354 138 I HA 0.294 4.464 4.170 0.000 0.000 0.292 138 I C -1.080 175.090 176.117 0.088 0.000 0.989 138 I CA -0.686 60.664 61.300 0.084 0.000 1.188 138 I CB 1.971 40.019 38.000 0.079 0.000 1.342 138 I HN 0.196 nan 8.210 nan 0.000 0.457 139 D N 6.113 126.578 120.400 0.109 0.000 2.375 139 D HA 0.480 5.121 4.640 0.000 0.000 0.247 139 D C -0.799 175.446 176.300 -0.092 0.000 1.061 139 D CA -0.169 53.882 54.000 0.085 0.000 0.834 139 D CB 2.697 43.671 40.800 0.290 0.000 1.247 139 D HN 0.028 nan 8.370 nan 0.000 0.489 140 V N 2.851 122.637 119.914 -0.212 0.000 2.380 140 V HA 0.290 4.410 4.120 0.000 0.000 0.286 140 V C 0.475 176.267 176.094 -0.504 0.000 1.015 140 V CA -0.876 61.190 62.300 -0.389 0.000 0.834 140 V CB 0.726 32.443 31.823 -0.178 0.000 1.009 140 V HN 0.737 nan 8.190 nan 0.000 0.428 141 N N 1.659 119.737 118.700 -1.037 0.000 2.815 141 N HA -0.193 4.547 4.740 0.000 0.000 0.247 141 N C 0.203 175.608 175.510 -0.175 0.000 1.030 141 N CA 1.120 53.822 53.050 -0.579 0.000 0.881 141 N CB -0.395 37.949 38.487 -0.238 0.000 1.134 141 N HN 0.686 nan 8.380 nan 0.000 0.582 142 S N -0.913 114.718 115.700 -0.114 0.000 2.536 142 S HA 0.481 4.951 4.470 0.000 0.000 0.271 142 S C 0.361 175.090 174.600 0.216 0.000 1.134 142 S CA -0.756 57.489 58.200 0.076 0.000 0.897 142 S CB 1.510 64.708 63.200 -0.003 0.000 1.094 142 S HN 0.160 nan 8.310 nan 0.000 0.473 143 I N 3.603 124.251 120.570 0.130 0.000 2.700 143 I HA 0.124 4.294 4.170 0.000 0.000 0.261 143 I C 0.629 176.779 176.117 0.055 0.000 1.219 143 I CA 1.231 62.545 61.300 0.024 0.000 1.463 143 I CB -0.290 37.537 38.000 -0.289 0.000 1.092 143 I HN 0.649 nan 8.210 nan 0.000 0.452 144 M N 0.636 120.261 119.600 0.042 0.000 2.094 144 M HA 0.176 4.656 4.480 0.000 0.000 0.348 144 M C 0.526 176.886 176.300 0.100 0.000 1.267 144 M CA -0.146 55.221 55.300 0.111 0.000 1.125 144 M CB 0.422 33.067 32.600 0.076 0.000 1.527 144 M HN -0.109 nan 8.290 nan 0.000 0.447 145 S N 3.367 119.145 115.700 0.129 0.000 2.563 145 S HA 0.059 4.529 4.470 0.000 0.000 0.294 145 S C 1.503 176.140 174.600 0.062 0.000 1.279 145 S CA -0.287 57.976 58.200 0.105 0.000 1.069 145 S CB 0.542 63.818 63.200 0.127 0.000 0.828 145 S HN 0.647 nan 8.310 nan 0.000 0.497 146 L N 1.632 122.881 121.223 0.044 0.000 2.141 146 L HA 0.047 4.387 4.340 0.000 0.000 0.209 146 L C 1.151 178.040 176.870 0.031 0.000 1.094 146 L CA 1.237 56.094 54.840 0.027 0.000 0.763 146 L CB -0.250 41.818 42.059 0.015 0.000 0.908 146 L HN 0.530 nan 8.230 nan 0.000 0.437 147 K N -0.892 119.534 120.400 0.042 0.000 2.532 147 K HA 0.709 5.030 4.320 0.000 0.000 0.265 147 K C -1.735 174.898 176.600 0.056 0.000 0.948 147 K CA -0.453 55.859 56.287 0.041 0.000 0.842 147 K CB 2.677 35.199 32.500 0.036 0.000 1.392 147 K HN -0.058 nan 8.250 nan 0.000 0.436 148 A N 1.597 124.449 122.820 0.054 0.000 2.594 148 A HA 0.704 5.024 4.320 0.000 0.000 0.295 148 A C -1.855 175.778 177.584 0.082 0.000 1.071 148 A CA -0.645 51.440 52.037 0.080 0.000 0.685 148 A CB 1.900 20.947 19.000 0.079 0.000 1.285 148 A HN 0.407 nan 8.150 nan 0.000 0.405 149 V N 2.093 122.078 119.914 0.118 0.000 3.001 149 V HA 0.604 4.724 4.120 0.000 0.000 0.314 149 V C -0.673 175.544 176.094 0.205 0.000 1.099 149 V CA -0.827 61.551 62.300 0.131 0.000 0.989 149 V CB 2.068 33.962 31.823 0.118 0.000 1.040 149 V HN 1.171 nan 8.190 nan 0.000 0.434 150 N N 3.045 121.861 118.700 0.194 0.000 2.493 150 N HA 0.175 4.916 4.740 0.000 0.000 0.275 150 N C -1.483 174.230 175.510 0.338 0.000 1.186 150 N CA -0.331 52.872 53.050 0.254 0.000 0.978 150 N CB 1.615 40.203 38.487 0.168 0.000 1.184 150 N HN 0.736 nan 8.380 nan 0.000 0.487 151 W N 2.490 123.863 121.300 0.121 0.000 2.538 151 W HA 0.370 5.030 4.660 -0.000 0.000 0.322 151 W C -0.825 175.715 176.519 0.034 0.000 1.028 151 W CA -1.383 56.019 57.345 0.095 0.000 1.228 151 W CB 0.285 29.852 29.460 0.180 0.000 1.356 151 W HN 0.594 nan 8.180 nan 0.000 0.452 152 N N 5.194 123.881 118.700 -0.022 0.000 2.671 152 N HA 0.030 4.770 4.740 0.000 0.000 0.274 152 N C -0.021 175.197 175.510 -0.487 0.000 1.188 152 N CA -0.012 52.909 53.050 -0.215 0.000 1.065 152 N CB 0.059 38.464 38.487 -0.138 0.000 1.415 152 N HN 0.457 nan 8.380 nan 0.000 0.511 153 R N 2.470 122.455 120.500 -0.857 0.000 2.401 153 R HA 0.223 4.563 4.340 0.000 0.000 0.299 153 R C -1.167 174.862 176.300 -0.452 0.000 1.064 153 R CA -0.137 55.294 56.100 -1.116 0.000 1.000 153 R CB 0.369 29.860 30.300 -1.348 0.000 0.973 153 R HN 0.144 nan 8.270 nan 0.000 0.438 154 V N 3.975 123.737 119.914 -0.254 0.000 2.444 154 V HA 0.111 4.232 4.120 0.000 0.000 0.294 154 V C 0.077 176.137 176.094 -0.057 0.000 1.022 154 V CA -0.708 61.522 62.300 -0.117 0.000 0.850 154 V CB 1.697 33.487 31.823 -0.053 0.000 0.992 154 V HN 0.903 nan 8.190 nan 0.000 0.426 155 S N 3.888 119.559 115.700 -0.048 0.000 2.596 155 S HA 0.328 4.798 4.470 0.000 0.000 0.298 155 S C 1.409 176.023 174.600 0.025 0.000 1.255 155 S CA 1.248 59.444 58.200 -0.007 0.000 1.083 155 S CB -0.201 62.995 63.200 -0.007 0.000 0.837 155 S HN 1.984 nan 8.310 nan 0.000 0.499 156 G N 3.219 112.054 108.800 0.058 0.000 2.179 156 G HA2 -0.253 3.707 3.960 0.000 0.000 0.260 156 G HA3 -0.253 3.707 3.960 0.000 0.000 0.260 156 G C 0.261 175.211 174.900 0.083 0.000 0.977 156 G CA 0.364 45.512 45.100 0.081 0.000 0.641 156 G HN 1.088 nan 8.290 nan 0.000 0.533 157 S N 0.156 115.896 115.700 0.067 0.000 2.489 157 S HA 0.587 5.057 4.470 0.000 0.000 0.277 157 S C 0.496 175.129 174.600 0.056 0.000 1.230 157 S CA -0.561 57.674 58.200 0.059 0.000 1.053 157 S CB 0.734 63.967 63.200 0.054 0.000 0.955 157 S HN 1.047 nan 8.310 nan 0.000 0.488 158 L N 5.599 126.851 121.223 0.048 0.000 2.540 158 L HA 0.237 4.577 4.340 0.000 0.000 0.276 158 L C -0.081 176.753 176.870 -0.060 0.000 1.212 158 L CA 1.127 55.981 54.840 0.022 0.000 0.893 158 L CB 0.223 42.300 42.059 0.030 0.000 1.138 158 L HN 0.590 nan 8.230 nan 0.000 0.491 159 E N 5.275 125.307 120.200 -0.281 0.000 2.222 159 E HA 0.372 4.722 4.350 0.000 0.000 0.267 159 E C -0.965 175.449 176.600 -0.311 0.000 0.884 159 E CA -0.658 55.512 56.400 -0.384 0.000 0.764 159 E CB 1.693 30.851 29.700 -0.904 0.000 1.169 159 E HN 0.448 nan 8.360 nan 0.000 0.413 160 K N 1.248 121.560 120.400 -0.147 0.000 2.449 160 K HA 0.577 4.897 4.320 0.000 0.000 0.257 160 K C -0.756 175.774 176.600 -0.117 0.000 0.989 160 K CA -0.526 55.712 56.287 -0.082 0.000 0.916 160 K CB 1.826 34.303 32.500 -0.038 0.000 1.136 160 K HN 0.451 nan 8.250 nan 0.000 0.439 161 A N 2.305 124.993 122.820 -0.221 0.000 2.305 161 A HA 0.609 4.929 4.320 0.000 0.000 0.322 161 A C -0.407 176.982 177.584 -0.325 0.000 1.187 161 A CA -0.413 51.432 52.037 -0.321 0.000 0.825 161 A CB 0.892 19.485 19.000 -0.678 0.000 1.164 161 A HN 0.525 nan 8.150 nan 0.000 0.498 162 T N 2.575 117.033 114.554 -0.159 0.000 2.841 162 T HA 0.579 4.929 4.350 0.000 0.000 0.285 162 T C -0.614 174.064 174.700 -0.036 0.000 0.991 162 T CA 0.014 62.062 62.100 -0.086 0.000 0.966 162 T CB 0.651 69.491 68.868 -0.046 0.000 0.962 162 T HN 0.461 nan 8.240 nan 0.000 0.438 163 I N 3.751 124.326 120.570 0.008 0.000 2.466 163 I HA 0.510 4.680 4.170 0.000 0.000 0.289 163 I C -0.715 175.438 176.117 0.060 0.000 1.026 163 I CA -0.892 60.449 61.300 0.068 0.000 1.078 163 I CB 1.828 39.911 38.000 0.139 0.000 1.249 163 I HN 0.466 nan 8.210 nan 0.000 0.429 164 I N 5.940 126.494 120.570 -0.027 0.000 2.406 164 I HA 0.267 4.437 4.170 0.000 0.000 0.290 164 I C -1.129 174.831 176.117 -0.261 0.000 0.999 164 I CA -0.849 60.368 61.300 -0.138 0.000 1.124 164 I CB 1.750 39.676 38.000 -0.122 0.000 1.289 164 I HN 0.453 nan 8.210 nan 0.000 0.441 165 Y N 5.448 125.311 120.300 -0.729 0.000 2.353 165 Y HA 0.298 4.848 4.550 -0.000 0.000 0.340 165 Y C -0.341 175.324 175.900 -0.391 0.000 0.972 165 Y CA -0.762 56.913 58.100 -0.709 0.000 1.157 165 Y CB 0.904 38.586 38.460 -1.297 0.000 1.157 165 Y HN 0.501 nan 8.280 nan 0.000 0.495 166 D N 3.292 123.186 120.400 -0.844 0.000 2.396 166 D HA 0.111 4.751 4.640 0.000 0.000 0.225 166 D C 0.827 176.692 176.300 -0.724 0.000 1.121 166 D CA 0.043 53.695 54.000 -0.580 0.000 0.853 166 D CB 1.102 41.680 40.800 -0.371 0.000 1.043 166 D HN 0.567 nan 8.370 nan 0.000 0.500 167 S N 2.576 118.042 115.700 -0.389 0.000 2.442 167 S HA -0.204 4.266 4.470 0.000 0.000 0.236 167 S C 1.520 176.054 174.600 -0.111 0.000 1.007 167 S CA 0.621 58.743 58.200 -0.129 0.000 0.965 167 S CB -0.072 63.184 63.200 0.094 0.000 0.773 167 S HN 0.574 nan 8.310 nan 0.000 0.504 168 D N 2.589 122.910 120.400 -0.133 0.000 2.077 168 D HA -0.138 4.502 4.640 0.000 0.000 0.193 168 D C 2.131 178.370 176.300 -0.103 0.000 0.989 168 D CA 2.469 56.414 54.000 -0.092 0.000 0.831 168 D CB -0.544 40.204 40.800 -0.086 0.000 0.979 168 D HN 0.638 nan 8.370 nan 0.000 0.449 169 T N -2.369 112.098 114.554 -0.144 0.000 3.081 169 T HA 0.095 4.446 4.350 0.000 0.000 0.255 169 T C 0.690 175.304 174.700 -0.143 0.000 1.113 169 T CA 0.358 62.383 62.100 -0.126 0.000 1.082 169 T CB 0.184 68.976 68.868 -0.127 0.000 0.939 169 T HN 0.144 nan 8.240 nan 0.000 0.506 170 K N 0.673 120.930 120.400 -0.239 0.000 3.200 170 K HA -0.067 4.253 4.320 0.000 0.000 0.272 170 K C -0.808 175.661 176.600 -0.218 0.000 1.150 170 K CA 0.394 56.561 56.287 -0.199 0.000 0.801 170 K CB -2.108 30.394 32.500 0.003 0.000 1.269 170 K HN 0.502 nan 8.250 nan 0.000 0.500 171 I N 0.984 121.299 120.570 -0.425 0.000 2.433 171 I HA 0.302 4.472 4.170 0.000 0.000 0.292 171 I C -0.252 175.713 176.117 -0.253 0.000 1.001 171 I CA -1.037 60.128 61.300 -0.225 0.000 1.119 171 I CB 1.510 39.409 38.000 -0.169 0.000 1.289 171 I HN 0.012 nan 8.210 nan 0.000 0.438 172 L N 6.540 127.779 121.223 0.028 0.000 2.257 172 L HA 0.465 4.805 4.340 0.000 0.000 0.290 172 L C -0.208 176.689 176.870 0.044 0.000 1.044 172 L CA 0.453 55.365 54.840 0.120 0.000 0.810 172 L CB 1.125 43.344 42.059 0.267 0.000 1.193 172 L HN 0.570 nan 8.230 nan 0.000 0.425 173 T N 4.348 118.905 114.554 0.004 0.000 2.824 173 T HA 0.654 5.004 4.350 0.000 0.000 0.282 173 T C -0.838 173.876 174.700 0.022 0.000 0.993 173 T CA -0.463 61.639 62.100 0.002 0.000 0.967 173 T CB 1.665 70.512 68.868 -0.035 0.000 0.960 173 T HN 0.270 nan 8.240 nan 0.000 0.441 174 V N 3.151 123.083 119.914 0.030 0.000 2.495 174 V HA 0.721 4.841 4.120 0.000 0.000 0.298 174 V C -0.226 175.880 176.094 0.020 0.000 1.031 174 V CA -0.859 61.463 62.300 0.037 0.000 0.871 174 V CB 1.673 33.520 31.823 0.041 0.000 0.988 174 V HN 0.683 nan 8.190 nan 0.000 0.432 175 V N 6.468 126.387 119.914 0.008 0.000 2.769 175 V HA 0.780 4.900 4.120 0.000 0.000 0.312 175 V C -0.727 175.359 176.094 -0.012 0.000 1.061 175 V CA -0.657 61.639 62.300 -0.007 0.000 0.931 175 V CB 2.078 33.885 31.823 -0.027 0.000 1.010 175 V HN 0.947 nan 8.190 nan 0.000 0.433 176 M N 4.922 124.497 119.600 -0.042 0.000 2.124 176 M HA 0.420 4.900 4.480 0.000 0.000 0.280 176 M C -0.601 175.472 176.300 -0.379 0.000 0.954 176 M CA -0.080 55.170 55.300 -0.084 0.000 0.958 176 M CB 2.175 34.847 32.600 0.120 0.000 1.611 176 M HN 0.574 nan 8.290 nan 0.000 0.449 177 T N 1.692 116.068 114.554 -0.298 0.000 2.767 177 T HA 0.429 4.779 4.350 0.000 0.000 0.288 177 T C -0.364 174.168 174.700 -0.281 0.000 0.963 177 T CA -0.437 61.465 62.100 -0.329 0.000 1.019 177 T CB 0.227 69.014 68.868 -0.136 0.000 0.923 177 T HN 0.526 nan 8.240 nan 0.000 0.468 178 H N 1.197 120.301 119.070 0.056 0.000 2.495 178 H HA 0.242 4.799 4.556 0.000 0.000 0.350 178 H C 1.297 176.650 175.328 0.042 0.000 1.202 178 H CA -0.902 55.187 56.048 0.068 0.000 1.322 178 H CB 0.830 30.660 29.762 0.114 0.000 1.544 178 H HN 0.426 nan 8.280 nan 0.000 0.565 179 Q N 1.402 121.306 119.800 0.174 0.000 2.135 179 Q HA -0.199 4.141 4.340 0.000 0.000 0.204 179 Q C 1.238 177.288 176.000 0.083 0.000 0.981 179 Q CA 2.167 58.025 55.803 0.091 0.000 0.856 179 Q CB -0.328 28.451 28.738 0.069 0.000 0.902 179 Q HN 0.834 nan 8.270 nan 0.000 0.425 180 N N -1.604 117.162 118.700 0.109 0.000 2.635 180 N HA -0.063 4.677 4.740 0.000 0.000 0.191 180 N C 0.987 176.548 175.510 0.085 0.000 1.155 180 N CA 0.589 53.692 53.050 0.088 0.000 0.927 180 N CB -0.155 38.383 38.487 0.084 0.000 0.976 180 N HN 0.361 nan 8.380 nan 0.000 0.448 181 G N -0.059 108.793 108.800 0.086 0.000 2.184 181 G HA2 -0.339 3.621 3.960 0.000 0.000 0.264 181 G HA3 -0.339 3.621 3.960 0.000 0.000 0.264 181 G C -0.103 174.832 174.900 0.058 0.000 0.975 181 G CA 0.241 45.374 45.100 0.054 0.000 0.642 181 G HN 0.530 nan 8.290 nan 0.000 0.536 182 Q N -0.322 119.548 119.800 0.117 0.000 2.368 182 Q HA 0.561 4.901 4.340 0.000 0.000 0.237 182 Q C 0.318 176.350 176.000 0.054 0.000 0.987 182 Q CA 0.096 55.981 55.803 0.137 0.000 0.896 182 Q CB 0.814 29.693 28.738 0.234 0.000 1.241 182 Q HN 0.579 nan 8.270 nan 0.000 0.485 183 I N -1.248 119.335 120.570 0.022 0.000 2.693 183 I HA 0.454 4.624 4.170 0.000 0.000 0.303 183 I C -0.263 175.886 176.117 0.054 0.000 1.025 183 I CA -0.623 60.619 61.300 -0.097 0.000 1.086 183 I CB 2.083 40.048 38.000 -0.057 0.000 1.268 183 I HN 0.281 nan 8.210 nan 0.000 0.440 184 T N 2.519 117.098 114.554 0.041 0.000 2.829 184 T HA 0.745 5.095 4.350 0.000 0.000 0.280 184 T C -0.303 174.447 174.700 0.084 0.000 0.999 184 T CA -0.620 61.587 62.100 0.179 0.000 0.983 184 T CB 1.530 70.632 68.868 0.389 0.000 0.968 184 T HN 0.909 nan 8.240 nan 0.000 0.446 185 T N 0.800 115.400 114.554 0.077 0.000 2.906 185 T HA 0.845 5.195 4.350 0.000 0.000 0.295 185 T C -0.994 173.734 174.700 0.048 0.000 1.061 185 T CA -0.859 61.269 62.100 0.046 0.000 1.000 185 T CB 1.780 70.664 68.868 0.027 0.000 1.103 185 T HN 0.548 nan 8.240 nan 0.000 0.486 186 I N 0.681 121.271 120.570 0.033 0.000 2.842 186 I HA 0.579 4.750 4.170 0.000 0.000 0.297 186 I C -1.504 174.629 176.117 0.027 0.000 1.380 186 I CA -0.330 60.989 61.300 0.032 0.000 1.018 186 I CB 2.255 40.275 38.000 0.034 0.000 1.311 186 I HN 0.948 nan 8.210 nan 0.000 0.439 187 S N 4.382 120.098 115.700 0.026 0.000 2.618 187 S HA 0.739 5.210 4.470 0.000 0.000 0.277 187 S C -1.415 173.202 174.600 0.028 0.000 1.138 187 S CA -0.538 57.676 58.200 0.023 0.000 0.844 187 S CB 2.537 65.739 63.200 0.003 0.000 1.127 187 S HN 0.562 nan 8.310 nan 0.000 0.474 188 Q N 1.531 121.352 119.800 0.035 0.000 2.281 188 Q HA 0.268 4.608 4.340 0.000 0.000 0.263 188 Q C -1.509 174.516 176.000 0.042 0.000 0.989 188 Q CA -0.352 55.474 55.803 0.039 0.000 0.852 188 Q CB 1.561 30.331 28.738 0.053 0.000 1.337 188 Q HN 0.701 nan 8.270 nan 0.000 0.418 189 E N 4.699 124.912 120.200 0.023 0.000 2.328 189 E HA 0.315 4.665 4.350 0.000 0.000 0.265 189 E C -0.934 175.699 176.600 0.056 0.000 1.057 189 E CA 0.192 56.607 56.400 0.024 0.000 0.916 189 E CB 0.306 30.006 29.700 -0.000 0.000 0.993 189 E HN 0.590 nan 8.360 nan 0.000 0.446 190 I N 3.956 124.598 120.570 0.119 0.000 2.571 190 I HA 0.123 4.293 4.170 0.000 0.000 0.286 190 I C -0.890 175.343 176.117 0.193 0.000 1.134 190 I CA -1.024 60.351 61.300 0.125 0.000 1.052 190 I CB 1.803 39.885 38.000 0.137 0.000 1.237 190 I HN 0.437 nan 8.210 nan 0.000 0.435 191 D N 6.695 127.152 120.400 0.096 0.000 2.365 191 D HA 0.263 4.903 4.640 0.000 0.000 0.237 191 D C 0.943 177.251 176.300 0.013 0.000 1.190 191 D CA -0.107 53.947 54.000 0.091 0.000 0.867 191 D CB 1.215 42.019 40.800 0.008 0.000 1.050 191 D HN 0.504 nan 8.370 nan 0.000 0.491 192 L N 3.402 124.633 121.223 0.014 0.000 2.187 192 L HA -0.144 4.196 4.340 0.000 0.000 0.213 192 L C 2.303 179.126 176.870 -0.079 0.000 1.100 192 L CA 0.893 55.705 54.840 -0.047 0.000 0.765 192 L CB -0.276 41.722 42.059 -0.102 0.000 0.904 192 L HN 0.442 nan 8.230 nan 0.000 0.437 193 K N -0.245 119.993 120.400 -0.270 0.000 2.211 193 K HA -0.167 4.153 4.320 0.000 0.000 0.203 193 K C 2.109 178.390 176.600 -0.531 0.000 1.050 193 K CA 1.537 57.337 56.287 -0.811 0.000 0.945 193 K CB 0.056 32.032 32.500 -0.875 0.000 0.732 193 K HN 0.188 nan 8.250 nan 0.000 0.451 194 T N -1.132 113.269 114.554 -0.256 0.000 3.043 194 T HA -0.013 4.337 4.350 0.000 0.000 0.263 194 T C 1.439 176.091 174.700 -0.080 0.000 1.094 194 T CA 1.040 63.044 62.100 -0.159 0.000 1.127 194 T CB 0.219 69.022 68.868 -0.107 0.000 0.905 194 T HN 0.114 nan 8.240 nan 0.000 0.490 195 V N -1.855 118.031 119.914 -0.047 0.000 3.612 195 V HA 0.552 4.672 4.120 0.000 0.000 0.268 195 V C 0.355 176.482 176.094 0.054 0.000 1.365 195 V CA -0.346 61.950 62.300 -0.008 0.000 1.044 195 V CB -0.105 31.696 31.823 -0.036 0.000 0.820 195 V HN 0.269 nan 8.190 nan 0.000 0.444 196 L N 1.628 122.925 121.223 0.122 0.000 2.371 196 L HA 0.639 4.980 4.340 0.000 0.000 0.262 196 L C -2.593 174.535 176.870 0.430 0.000 1.006 196 L CA -2.014 52.956 54.840 0.216 0.000 0.818 196 L CB 2.994 45.169 42.059 0.193 0.000 1.354 196 L HN -0.075 nan 8.230 nan 0.000 0.415 197 P HA 0.130 nan 4.420 nan 0.000 0.277 197 P C -0.042 177.283 177.300 0.041 0.000 1.276 197 P CA -0.266 63.016 63.100 0.302 0.000 0.788 197 P CB 0.847 32.624 31.700 0.128 0.000 1.114 198 E N -0.424 119.439 120.200 -0.560 0.000 2.130 198 E HA -0.159 4.191 4.350 0.000 0.000 0.196 198 E C 0.219 176.579 176.600 -0.399 0.000 0.998 198 E CA 1.538 57.341 56.400 -0.996 0.000 0.806 198 E CB -0.116 29.011 29.700 -0.955 0.000 0.738 198 E HN 0.385 nan 8.360 nan 0.000 0.459 199 K N 0.273 120.557 120.400 -0.192 0.000 2.345 199 K HA 0.373 4.693 4.320 0.000 0.000 0.255 199 K C -1.013 175.627 176.600 0.067 0.000 0.934 199 K CA -0.591 55.644 56.287 -0.086 0.000 0.801 199 K CB 2.633 35.055 32.500 -0.130 0.000 1.137 199 K HN -0.099 nan 8.250 nan 0.000 0.424 200 V N -1.064 118.903 119.914 0.089 0.000 3.078 200 V HA 0.639 4.759 4.120 0.000 0.000 0.311 200 V C -0.263 175.975 176.094 0.241 0.000 1.138 200 V CA -1.010 61.380 62.300 0.149 0.000 1.007 200 V CB 1.790 33.647 31.823 0.056 0.000 1.045 200 V HN 0.817 nan 8.190 nan 0.000 0.432 201 S N 1.695 117.526 115.700 0.219 0.000 2.601 201 S HA 0.803 5.273 4.470 0.000 0.000 0.271 201 S C -0.058 174.380 174.600 -0.271 0.000 1.305 201 S CA -0.013 58.250 58.200 0.105 0.000 1.022 201 S CB 1.236 64.348 63.200 -0.148 0.000 0.940 201 S HN 2.200 nan 8.310 nan 0.000 0.525 202 V N -0.922 118.819 119.914 -0.288 0.000 2.735 202 V HA 1.034 5.154 4.120 0.000 0.000 0.310 202 V C 0.381 176.225 176.094 -0.418 0.000 1.061 202 V CA 0.193 62.176 62.300 -0.528 0.000 0.913 202 V CB 0.868 32.406 31.823 -0.475 0.000 1.005 202 V HN 1.564 nan 8.190 nan 0.000 0.428 203 G N 2.376 110.621 108.800 -0.925 0.000 2.404 203 G HA2 0.453 4.414 3.960 0.000 0.000 0.253 203 G HA3 0.453 4.414 3.960 0.000 0.000 0.253 203 G C -1.895 172.243 174.900 -1.271 0.000 1.253 203 G CA -0.523 43.993 45.100 -0.973 0.000 0.917 203 G HN 0.863 nan 8.290 nan 0.000 0.480 204 F N 0.235 119.973 119.950 -0.354 0.000 2.576 204 F HA 0.810 5.338 4.527 0.001 0.000 0.313 204 F C 0.390 176.138 175.800 -0.087 0.000 1.078 204 F CA -0.623 57.240 58.000 -0.229 0.000 0.921 204 F CB 2.693 41.426 39.000 -0.444 0.000 1.232 204 F HN 0.566 nan 8.300 nan 0.000 0.459 205 S N 1.501 117.177 115.700 -0.039 0.000 2.536 205 S HA 0.941 5.411 4.470 0.000 0.000 0.287 205 S C -1.360 173.145 174.600 -0.158 0.000 1.101 205 S CA -0.299 57.785 58.200 -0.193 0.000 0.950 205 S CB 1.536 64.317 63.200 -0.699 0.000 1.056 205 S HN 1.062 nan 8.310 nan 0.000 0.481 206 A N 2.347 125.099 122.820 -0.113 0.000 2.549 206 A HA 0.864 5.184 4.320 0.000 0.000 0.297 206 A C -0.357 177.156 177.584 -0.118 0.000 1.061 206 A CA -0.593 51.296 52.037 -0.246 0.000 0.690 206 A CB 1.520 20.295 19.000 -0.375 0.000 1.287 206 A HN 1.180 nan 8.150 nan 0.000 0.402 207 T N -1.161 113.327 114.554 -0.109 0.000 2.901 207 T HA 0.899 5.249 4.350 0.000 0.000 0.293 207 T C -0.007 174.796 174.700 0.172 0.000 1.084 207 T CA -0.008 62.120 62.100 0.046 0.000 1.008 207 T CB 1.615 70.519 68.868 0.060 0.000 1.170 207 T HN 1.722 nan 8.240 nan 0.000 0.509 208 T N -1.932 112.729 114.554 0.178 0.000 2.831 208 T HA 0.686 5.036 4.350 0.000 0.000 0.287 208 T C -0.979 173.887 174.700 0.276 0.000 1.070 208 T CA -0.909 61.302 62.100 0.185 0.000 1.010 208 T CB 2.017 70.939 68.868 0.090 0.000 1.264 208 T HN 0.885 nan 8.240 nan 0.000 0.532 209 W N 0.250 121.510 121.300 -0.066 0.000 4.011 209 W HA 0.547 5.208 4.660 0.001 0.000 0.520 209 W C -1.511 174.950 176.519 -0.096 0.000 1.712 209 W CA -0.830 56.475 57.345 -0.066 0.000 0.903 209 W CB 1.272 30.681 29.460 -0.085 0.000 2.493 209 W HN 0.856 nan 8.180 nan 0.000 0.651 210 N N 1.483 119.906 118.700 -0.462 0.000 2.839 210 N HA 0.103 4.843 4.740 0.000 0.000 0.258 210 N C -2.351 172.978 175.510 -0.301 0.000 1.150 210 N CA -0.675 52.127 53.050 -0.414 0.000 0.957 210 N CB 2.247 40.429 38.487 -0.508 0.000 1.560 210 N HN -0.049 nan 8.380 nan 0.000 0.588 211 P HA 0.150 nan 4.420 nan 0.000 0.255 211 P C -0.436 176.847 177.300 -0.029 0.000 1.248 211 P CA 0.344 63.424 63.100 -0.033 0.000 0.807 211 P CB 0.466 32.260 31.700 0.156 0.000 1.150 212 E N 1.727 121.949 120.200 0.037 0.000 2.373 212 E HA 0.275 4.625 4.350 0.000 0.000 0.267 212 E C 0.737 177.321 176.600 -0.026 0.000 1.032 212 E CA 0.237 56.643 56.400 0.010 0.000 0.889 212 E CB 0.436 30.065 29.700 -0.119 0.000 0.984 212 E HN 0.282 nan 8.360 nan 0.000 0.425 213 R N 1.097 121.575 120.500 -0.037 0.000 2.728 213 R HA 0.538 4.878 4.340 0.000 0.000 0.274 213 R C -1.422 174.847 176.300 -0.050 0.000 1.032 213 R CA -1.051 55.011 56.100 -0.062 0.000 0.866 213 R CB 1.311 31.497 30.300 -0.189 0.000 1.263 213 R HN 0.615 nan 8.270 nan 0.000 0.475 214 E N 1.017 121.153 120.200 -0.107 0.000 2.409 214 E HA 0.354 4.704 4.350 0.000 0.000 0.280 214 E C -1.358 175.034 176.600 -0.345 0.000 1.079 214 E CA -1.261 55.033 56.400 -0.177 0.000 0.840 214 E CB 1.531 31.134 29.700 -0.162 0.000 1.309 214 E HN 0.585 nan 8.360 nan 0.000 0.447 215 R N 0.728 121.059 120.500 -0.282 0.000 2.490 215 R HA 0.325 4.665 4.340 0.000 0.000 0.280 215 R C -0.799 175.231 176.300 -0.451 0.000 1.077 215 R CA -0.213 55.720 56.100 -0.278 0.000 1.065 215 R CB 0.357 30.600 30.300 -0.095 0.000 1.003 215 R HN 0.482 nan 8.270 nan 0.000 0.470 216 H N 0.710 119.783 119.070 0.005 0.000 2.866 216 H HA 0.217 4.773 4.556 0.001 0.000 0.287 216 H C -1.153 174.121 175.328 -0.090 0.000 1.106 216 H CA -0.669 55.380 56.048 0.002 0.000 1.396 216 H CB 0.896 30.635 29.762 -0.039 0.000 1.469 216 H HN 0.322 nan 8.280 nan 0.000 0.500 217 D N 3.731 124.117 120.400 -0.023 0.000 2.329 217 D HA 0.253 4.894 4.640 0.000 0.000 0.232 217 D C 0.128 176.124 176.300 -0.508 0.000 1.088 217 D CA -0.275 53.603 54.000 -0.205 0.000 0.835 217 D CB 1.777 42.517 40.800 -0.101 0.000 1.078 217 D HN 0.449 nan 8.370 nan 0.000 0.495 218 I N 2.435 122.731 120.570 -0.456 0.000 2.359 218 I HA 0.159 4.329 4.170 0.000 0.000 0.294 218 I C 0.510 176.563 176.117 -0.106 0.000 0.987 218 I CA -0.588 60.474 61.300 -0.397 0.000 1.225 218 I CB 1.119 38.765 38.000 -0.590 0.000 1.366 218 I HN 0.416 nan 8.210 nan 0.000 0.466 219 Y N 2.954 123.491 120.300 0.395 0.000 2.522 219 Y HA 0.145 4.696 4.550 0.001 0.000 0.277 219 Y C 1.074 177.239 175.900 0.441 0.000 1.104 219 Y CA -0.257 58.079 58.100 0.393 0.000 1.260 219 Y CB 0.568 39.172 38.460 0.241 0.000 1.151 219 Y HN 0.628 nan 8.280 nan 0.000 0.539 220 S N -1.672 114.412 115.700 0.641 0.000 2.547 220 S HA 0.485 4.956 4.470 0.000 0.000 0.270 220 S C -1.994 173.065 174.600 0.765 0.000 1.150 220 S CA -0.695 57.802 58.200 0.495 0.000 0.850 220 S CB 2.191 65.606 63.200 0.360 0.000 1.118 220 S HN 0.227 nan 8.310 nan 0.000 0.461 221 W N 2.608 124.204 121.300 0.493 0.000 3.651 221 W HA 0.606 5.267 4.660 0.000 0.000 0.322 221 W C -1.265 175.624 176.519 0.617 0.000 1.132 221 W CA -0.303 57.452 57.345 0.683 0.000 1.277 221 W CB 1.288 31.303 29.460 0.925 0.000 1.249 221 W HN 1.204 nan 8.180 nan 0.000 0.448 222 S N 4.151 120.125 115.700 0.457 0.000 2.600 222 S HA 0.919 5.389 4.470 0.000 0.000 0.300 222 S C -1.435 173.049 174.600 -0.194 0.000 1.087 222 S CA -0.667 57.556 58.200 0.037 0.000 0.965 222 S CB 2.896 66.127 63.200 0.052 0.000 1.089 222 S HN 0.654 nan 8.310 nan 0.000 0.496 223 F N 0.139 119.598 119.950 -0.817 0.000 2.635 223 F HA 0.577 5.104 4.527 -0.000 0.000 0.314 223 F C -1.462 173.913 175.800 -0.709 0.000 1.119 223 F CA -0.003 57.446 58.000 -0.918 0.000 1.000 223 F CB 1.980 39.873 39.000 -1.845 0.000 1.278 223 F HN 0.741 nan 8.300 nan 0.000 0.446 224 T N 3.763 117.790 114.554 -0.879 0.000 3.031 224 T HA 0.535 4.885 4.350 0.000 0.000 0.305 224 T C -1.151 173.138 174.700 -0.685 0.000 0.985 224 T CA -0.756 60.994 62.100 -0.583 0.000 1.008 224 T CB 1.377 70.065 68.868 -0.300 0.000 1.005 224 T HN 0.671 nan 8.240 nan 0.000 0.444 225 S N 2.046 117.486 115.700 -0.435 0.000 2.566 225 S HA 0.896 5.366 4.470 0.000 0.000 0.298 225 S C -0.697 173.895 174.600 -0.013 0.000 1.083 225 S CA -0.750 57.362 58.200 -0.147 0.000 0.978 225 S CB 2.048 65.300 63.200 0.087 0.000 1.073 225 S HN 0.488 nan 8.310 nan 0.000 0.491 226 T N 2.318 116.896 114.554 0.041 0.000 2.991 226 T HA 0.534 4.884 4.350 0.000 0.000 0.303 226 T C -1.650 173.096 174.700 0.078 0.000 1.015 226 T CA -0.450 61.675 62.100 0.041 0.000 1.007 226 T CB 1.245 70.121 68.868 0.013 0.000 1.034 226 T HN 0.672 nan 8.240 nan 0.000 0.446 227 L N 3.527 124.794 121.223 0.074 0.000 2.343 227 L HA 0.531 4.871 4.340 0.000 0.000 0.278 227 L C -0.151 176.758 176.870 0.064 0.000 0.996 227 L CA -0.601 54.292 54.840 0.089 0.000 0.831 227 L CB 1.031 43.146 42.059 0.093 0.000 1.232 227 L HN 0.378 nan 8.230 nan 0.000 0.413 228 K N 3.330 123.769 120.400 0.065 0.000 2.361 228 K HA -0.011 4.310 4.320 0.000 0.000 0.283 228 K C 0.708 177.340 176.600 0.053 0.000 1.078 228 K CA 0.319 56.636 56.287 0.050 0.000 1.041 228 K CB 0.704 33.232 32.500 0.046 0.000 0.932 228 K HN 0.788 nan 8.250 nan 0.000 0.462 229 E N 2.865 123.088 120.200 0.038 0.000 2.442 229 E HA 0.038 4.388 4.350 0.000 0.000 0.195 229 E C -1.668 174.949 176.600 0.029 0.000 1.030 229 E CA -0.171 56.249 56.400 0.032 0.000 0.869 229 E CB -0.373 29.339 29.700 0.019 0.000 0.857 229 E HN 0.327 nan 8.360 nan 0.000 0.505 230 P HA 0.000 nan 4.420 nan 0.000 0.216 230 P CA 0.000 63.116 63.100 0.026 0.000 0.800 230 P CB 0.000 31.711 31.700 0.018 0.000 0.726