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 2r4s_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIKMTQSPSS MYASLGERVT ITcKASQDIN SYLSWFQQKP GKSPKTLIYR DATA SEQUENCE ANRLVDGVPS RFIGTGSGQD YSLTISSLDY ADMGIYYcLQ YDEFPYTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 0.000 176.332 176.300 0.053 0.000 2.045 1 D CA 0.000 54.031 54.000 0.051 0.000 0.868 1 D CB 0.000 40.838 40.800 0.063 0.000 0.688 2 I N 1.503 122.109 120.570 0.059 0.000 2.727 2 I HA 0.076 4.246 4.170 -0.000 0.000 0.262 2 I C -1.299 174.852 176.117 0.057 0.000 1.611 2 I CA -0.359 60.974 61.300 0.055 0.000 0.849 2 I CB 0.341 38.374 38.000 0.055 0.000 1.539 2 I HN -0.249 nan 8.210 nan 0.000 0.527 3 K N 5.639 126.072 120.400 0.055 0.000 2.550 3 K HA 0.159 4.479 4.320 -0.000 0.000 0.280 3 K C -0.392 176.239 176.600 0.051 0.000 0.987 3 K CA 0.657 56.978 56.287 0.056 0.000 1.048 3 K CB 0.505 33.035 32.500 0.050 0.000 0.879 3 K HN 0.609 nan 8.250 nan 0.000 0.491 4 M N 2.638 122.270 119.600 0.053 0.000 1.956 4 M HA 0.037 4.516 4.480 -0.000 0.000 0.256 4 M C 0.118 176.446 176.300 0.045 0.000 0.869 4 M CA -0.392 54.932 55.300 0.039 0.000 0.886 4 M CB 1.570 34.176 32.600 0.010 0.000 1.739 4 M HN 0.556 nan 8.290 nan 0.000 0.381 5 T N 1.494 116.079 114.554 0.052 0.000 2.734 5 T HA 0.082 4.431 4.350 -0.000 0.000 0.314 5 T C -0.153 174.584 174.700 0.062 0.000 1.057 5 T CA 0.746 62.879 62.100 0.055 0.000 1.047 5 T CB 0.683 69.584 68.868 0.054 0.000 0.991 5 T HN 0.748 nan 8.240 nan 0.000 0.540 6 Q N 1.826 121.665 119.800 0.065 0.000 3.660 6 Q HA 0.296 4.635 4.340 -0.000 0.000 0.194 6 Q C -1.264 174.784 176.000 0.080 0.000 0.872 6 Q CA -0.305 55.550 55.803 0.087 0.000 0.756 6 Q CB 0.720 29.502 28.738 0.074 0.000 1.443 6 Q HN 0.645 nan 8.270 nan 0.000 0.460 7 S N 3.345 119.094 115.700 0.081 0.000 2.562 7 S HA 0.601 5.071 4.470 -0.000 0.000 0.275 7 S C -2.077 172.556 174.600 0.056 0.000 1.281 7 S CA -1.144 57.091 58.200 0.058 0.000 1.045 7 S CB 0.861 64.090 63.200 0.048 0.000 0.962 7 S HN 0.532 nan 8.310 nan 0.000 0.503 8 P HA 0.305 nan 4.420 nan 0.000 0.333 8 P C 0.267 177.580 177.300 0.022 0.000 1.315 8 P CA -0.277 62.840 63.100 0.027 0.000 0.746 8 P CB 0.879 32.591 31.700 0.021 0.000 1.575 9 S N -1.914 113.796 115.700 0.017 0.000 3.249 9 S HA 0.188 4.657 4.470 -0.000 0.000 0.237 9 S C 0.795 175.397 174.600 0.004 0.000 1.007 9 S CA 0.116 58.319 58.200 0.004 0.000 0.811 9 S CB -0.695 62.511 63.200 0.011 0.000 0.832 9 S HN 0.484 nan 8.310 nan 0.000 0.573 10 S N 1.513 117.226 115.700 0.021 0.000 2.713 10 S HA 0.749 5.218 4.470 -0.000 0.000 0.283 10 S C -0.512 174.114 174.600 0.043 0.000 1.161 10 S CA -0.464 57.755 58.200 0.033 0.000 0.999 10 S CB 1.279 64.517 63.200 0.064 0.000 1.039 10 S HN 0.616 nan 8.310 nan 0.000 0.548 11 M N 2.218 121.844 119.600 0.044 0.000 2.400 11 M HA 0.138 4.618 4.480 -0.000 0.000 0.241 11 M C -2.585 173.733 176.300 0.030 0.000 0.946 11 M CA -0.168 55.170 55.300 0.065 0.000 0.815 11 M CB 0.795 33.408 32.600 0.022 0.000 2.182 11 M HN 0.820 nan 8.290 nan 0.000 0.487 12 Y N 2.432 122.766 120.300 0.057 0.000 2.417 12 Y HA 0.722 5.272 4.550 -0.000 0.000 0.336 12 Y C 0.277 176.216 175.900 0.065 0.000 0.961 12 Y CA -0.094 58.055 58.100 0.082 0.000 1.215 12 Y CB 1.589 40.110 38.460 0.102 0.000 1.120 12 Y HN 0.658 nan 8.280 nan 0.000 0.499 13 A N 2.306 125.220 122.820 0.156 0.000 2.337 13 A HA 0.794 5.114 4.320 -0.000 0.000 0.331 13 A C -0.281 177.372 177.584 0.115 0.000 1.137 13 A CA -0.621 51.478 52.037 0.104 0.000 0.807 13 A CB 0.765 19.784 19.000 0.032 0.000 1.250 13 A HN 0.640 nan 8.150 nan 0.000 0.468 14 S N 0.629 116.378 115.700 0.082 0.000 2.713 14 S HA 0.679 5.149 4.470 -0.000 0.000 0.283 14 S C -0.260 174.364 174.600 0.039 0.000 1.161 14 S CA -0.673 57.569 58.200 0.070 0.000 0.999 14 S CB 0.421 63.651 63.200 0.050 0.000 1.039 14 S HN 0.513 nan 8.310 nan 0.000 0.548 15 L N 1.908 123.153 121.223 0.037 0.000 2.525 15 L HA 0.410 4.750 4.340 -0.000 0.000 0.278 15 L C 1.624 178.498 176.870 0.005 0.000 1.218 15 L CA 2.136 56.993 54.840 0.028 0.000 0.878 15 L CB -0.349 41.739 42.059 0.048 0.000 1.127 15 L HN 1.201 nan 8.230 nan 0.000 0.492 16 G N 1.180 109.972 108.800 -0.014 0.000 2.358 16 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.224 16 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.224 16 G C 0.542 175.417 174.900 -0.041 0.000 1.073 16 G CA -0.198 44.885 45.100 -0.028 0.000 0.635 16 G HN 0.497 nan 8.290 nan 0.000 0.509 17 E N 1.272 121.452 120.200 -0.034 0.000 2.410 17 E HA 0.364 4.714 4.350 -0.000 0.000 0.255 17 E C 0.961 177.520 176.600 -0.068 0.000 1.194 17 E CA -0.104 56.271 56.400 -0.041 0.000 0.955 17 E CB 0.329 30.015 29.700 -0.023 0.000 0.988 17 E HN 0.751 nan 8.360 nan 0.000 0.461 18 R N 0.048 120.504 120.500 -0.074 0.000 2.215 18 R HA 0.418 4.758 4.340 -0.000 0.000 0.337 18 R C 0.059 176.297 176.300 -0.103 0.000 1.010 18 R CA -0.554 55.483 56.100 -0.104 0.000 0.871 18 R CB 0.691 30.930 30.300 -0.101 0.000 1.134 18 R HN 0.188 nan 8.270 nan 0.000 0.477 19 V N 2.933 122.771 119.914 -0.127 0.000 3.214 19 V HA 0.542 4.661 4.120 -0.000 0.000 0.306 19 V C -0.599 175.395 176.094 -0.167 0.000 1.078 19 V CA 0.271 62.496 62.300 -0.125 0.000 1.077 19 V CB 1.822 33.567 31.823 -0.130 0.000 1.121 19 V HN 0.989 nan 8.190 nan 0.000 0.468 20 T N 5.807 120.268 114.554 -0.156 0.000 3.291 20 T HA 0.400 4.750 4.350 -0.000 0.000 0.344 20 T C -0.797 173.808 174.700 -0.158 0.000 1.293 20 T CA -0.096 61.894 62.100 -0.183 0.000 1.108 20 T CB 1.014 69.799 68.868 -0.137 0.000 1.231 20 T HN 0.946 nan 8.240 nan 0.000 0.474 21 I N -0.141 120.297 120.570 -0.220 0.000 2.603 21 I HA 0.895 5.065 4.170 -0.000 0.000 0.300 21 I C -0.546 175.534 176.117 -0.061 0.000 1.017 21 I CA -0.611 60.618 61.300 -0.119 0.000 1.098 21 I CB 2.366 40.301 38.000 -0.107 0.000 1.279 21 I HN 0.572 nan 8.210 nan 0.000 0.437 22 T N 5.405 120.015 114.554 0.092 0.000 2.824 22 T HA 0.438 4.787 4.350 -0.000 0.000 0.282 22 T C -1.040 173.839 174.700 0.299 0.000 0.993 22 T CA -0.358 61.858 62.100 0.193 0.000 0.967 22 T CB 0.913 69.845 68.868 0.106 0.000 0.960 22 T HN 0.845 nan 8.240 nan 0.000 0.441 23 c N 5.567 124.429 118.600 0.437 0.000 2.411 23 c HA 0.803 5.372 4.570 -0.000 0.000 0.330 23 c C -0.891 173.343 174.090 0.239 0.000 1.224 23 c CA -0.514 55.983 56.329 0.280 0.000 1.770 23 c CB -0.072 42.500 42.510 0.104 0.000 2.297 23 c HN 0.972 nan 8.230 nan 0.000 0.507 24 K N 4.547 125.037 120.400 0.151 0.000 2.637 24 K HA 0.564 4.884 4.320 -0.000 0.000 0.248 24 K C -0.500 176.160 176.600 0.099 0.000 0.971 24 K CA -0.158 56.218 56.287 0.148 0.000 0.858 24 K CB 1.749 34.316 32.500 0.112 0.000 1.170 24 K HN 0.811 nan 8.250 nan 0.000 0.443 25 A N 1.247 124.130 122.820 0.106 0.000 2.259 25 A HA 0.334 4.653 4.320 -0.000 0.000 0.278 25 A C 1.271 178.894 177.584 0.064 0.000 1.107 25 A CA -0.060 52.016 52.037 0.066 0.000 0.828 25 A CB 0.388 19.417 19.000 0.049 0.000 1.111 25 A HN 0.772 nan 8.150 nan 0.000 0.498 26 S N -0.356 115.375 115.700 0.051 0.000 2.345 26 S HA -0.075 4.395 4.470 -0.000 0.000 0.219 26 S C 1.457 176.082 174.600 0.042 0.000 1.031 26 S CA 1.311 59.538 58.200 0.045 0.000 0.984 26 S CB -0.522 62.702 63.200 0.041 0.000 0.874 26 S HN 0.723 nan 8.310 nan 0.000 0.451 27 Q N 1.599 121.424 119.800 0.042 0.000 2.929 27 Q HA 0.372 4.712 4.340 -0.000 0.000 0.260 27 Q C -0.636 175.390 176.000 0.043 0.000 1.149 27 Q CA 0.850 56.676 55.803 0.037 0.000 0.546 27 Q CB 0.088 28.846 28.738 0.033 0.000 5.136 27 Q HN 0.479 nan 8.270 nan 0.000 0.357 28 D N 0.166 120.589 120.400 0.038 0.000 2.323 28 D HA 0.206 4.846 4.640 -0.000 0.000 0.242 28 D C -1.330 174.990 176.300 0.033 0.000 1.347 28 D CA -0.367 53.657 54.000 0.041 0.000 0.988 28 D CB -0.052 40.758 40.800 0.017 0.000 1.314 28 D HN 0.482 nan 8.370 nan 0.000 0.564 29 I N 0.211 120.816 120.570 0.059 0.000 2.395 29 I HA 0.441 4.611 4.170 -0.000 0.000 0.289 29 I C -0.034 176.084 176.117 0.000 0.000 1.023 29 I CA -0.692 60.623 61.300 0.025 0.000 1.350 29 I CB 0.994 38.993 38.000 -0.001 0.000 1.409 29 I HN 0.119 nan 8.210 nan 0.000 0.507 30 N N 4.869 123.475 118.700 -0.157 0.000 2.819 30 N HA 0.062 4.802 4.740 -0.000 0.000 0.284 30 N C 0.019 175.307 175.510 -0.370 0.000 1.196 30 N CA -0.170 52.702 53.050 -0.296 0.000 1.114 30 N CB 0.235 38.441 38.487 -0.469 0.000 1.437 30 N HN 0.796 nan 8.380 nan 0.000 0.518 31 S N 0.072 115.773 115.700 0.002 0.000 3.402 31 S HA -0.244 4.225 4.470 -0.000 0.000 0.329 31 S C 0.002 174.619 174.600 0.028 0.000 1.194 31 S CA 0.658 58.952 58.200 0.157 0.000 0.951 31 S CB -1.674 61.581 63.200 0.091 0.000 0.975 31 S HN 0.633 nan 8.310 nan 0.000 0.574 32 Y N 0.624 120.804 120.300 -0.200 0.000 2.903 32 Y HA 0.490 5.040 4.550 -0.000 0.000 0.387 32 Y C 0.477 176.105 175.900 -0.452 0.000 1.189 32 Y CA -0.584 57.166 58.100 -0.584 0.000 1.856 32 Y CB 0.154 38.148 38.460 -0.777 0.000 1.917 32 Y HN 0.394 nan 8.280 nan 0.000 0.448 33 L N 0.138 121.345 121.223 -0.027 0.000 2.354 33 L HA 0.750 5.089 4.340 -0.000 0.000 0.264 33 L C -0.808 176.070 176.870 0.012 0.000 1.008 33 L CA -0.424 54.320 54.840 -0.160 0.000 0.819 33 L CB 2.311 43.925 42.059 -0.742 0.000 1.339 33 L HN 0.048 nan 8.230 nan 0.000 0.420 34 S N 1.931 117.532 115.700 -0.166 0.000 2.569 34 S HA 0.707 5.177 4.470 -0.000 0.000 0.280 34 S C -2.206 172.239 174.600 -0.259 0.000 1.111 34 S CA -0.477 57.680 58.200 -0.072 0.000 0.887 34 S CB 1.148 64.338 63.200 -0.016 0.000 1.095 34 S HN 0.586 nan 8.310 nan 0.000 0.476 35 W N 3.891 125.248 121.300 0.095 0.000 2.683 35 W HA 0.653 5.313 4.660 -0.000 0.000 0.329 35 W C -0.646 175.966 176.519 0.154 0.000 1.037 35 W CA -0.672 56.711 57.345 0.063 0.000 1.232 35 W CB 1.387 30.882 29.460 0.060 0.000 1.390 35 W HN 0.640 nan 8.180 nan 0.000 0.465 36 F N 0.337 120.495 119.950 0.347 0.000 2.650 36 F HA 0.680 5.206 4.527 -0.000 0.000 0.320 36 F C -0.814 175.128 175.800 0.237 0.000 1.091 36 F CA -1.766 56.359 58.000 0.209 0.000 0.962 36 F CB 1.572 40.634 39.000 0.103 0.000 1.363 36 F HN 0.321 nan 8.300 nan 0.000 0.482 37 Q N 1.934 121.941 119.800 0.345 0.000 2.340 37 Q HA 0.397 4.736 4.340 -0.000 0.000 0.268 37 Q C -1.737 174.348 176.000 0.142 0.000 1.031 37 Q CA -0.832 54.993 55.803 0.038 0.000 0.804 37 Q CB 2.245 30.787 28.738 -0.328 0.000 1.286 37 Q HN 0.780 nan 8.270 nan 0.000 0.448 38 Q N 2.957 122.858 119.800 0.168 0.000 2.307 38 Q HA 0.385 4.725 4.340 -0.000 0.000 0.262 38 Q C -1.363 174.672 176.000 0.059 0.000 0.961 38 Q CA -0.238 55.654 55.803 0.149 0.000 0.882 38 Q CB 1.982 30.866 28.738 0.243 0.000 1.264 38 Q HN 0.573 nan 8.270 nan 0.000 0.446 39 K N 3.857 124.275 120.400 0.029 0.000 2.270 39 K HA 0.437 4.757 4.320 -0.000 0.000 0.255 39 K C -2.346 174.275 176.600 0.035 0.000 0.936 39 K CA -1.948 54.350 56.287 0.019 0.000 0.809 39 K CB 1.638 34.142 32.500 0.007 0.000 1.131 39 K HN 0.351 nan 8.250 nan 0.000 0.427 40 P HA -0.104 nan 4.420 nan 0.000 0.261 40 P C 0.326 177.647 177.300 0.035 0.000 1.173 40 P CA 0.841 63.971 63.100 0.049 0.000 0.760 40 P CB 0.449 32.186 31.700 0.062 0.000 0.783 41 G N 1.914 110.731 108.800 0.028 0.000 2.176 41 G HA2 -0.241 3.718 3.960 -0.000 0.000 0.252 41 G HA3 -0.241 3.718 3.960 -0.000 0.000 0.252 41 G C -0.122 174.782 174.900 0.008 0.000 1.024 41 G CA 0.332 45.442 45.100 0.017 0.000 0.755 41 G HN 0.684 nan 8.290 nan 0.000 0.507 42 K N -0.760 119.642 120.400 0.004 0.000 2.555 42 K HA 0.616 4.935 4.320 -0.000 0.000 0.279 42 K C -0.061 176.528 176.600 -0.019 0.000 0.986 42 K CA -0.323 55.960 56.287 -0.006 0.000 0.880 42 K CB 1.566 34.065 32.500 -0.001 0.000 1.474 42 K HN 0.423 nan 8.250 nan 0.000 0.433 43 S N 0.921 116.601 115.700 -0.033 0.000 2.586 43 S HA 0.407 4.876 4.470 -0.000 0.000 0.274 43 S C -2.208 172.354 174.600 -0.064 0.000 1.281 43 S CA -1.201 56.963 58.200 -0.060 0.000 1.035 43 S CB 0.335 63.495 63.200 -0.067 0.000 0.962 43 S HN 0.362 nan 8.310 nan 0.000 0.512 44 P HA 0.086 nan 4.420 nan 0.000 0.261 44 P C -0.853 176.395 177.300 -0.085 0.000 1.183 44 P CA 0.039 63.082 63.100 -0.095 0.000 0.761 44 P CB 0.290 31.806 31.700 -0.306 0.000 0.785 45 K N 2.742 123.140 120.400 -0.002 0.000 2.263 45 K HA 0.284 4.604 4.320 -0.000 0.000 0.272 45 K C -0.415 176.218 176.600 0.056 0.000 1.033 45 K CA -0.405 55.879 56.287 -0.005 0.000 0.884 45 K CB 0.712 33.205 32.500 -0.011 0.000 1.107 45 K HN 0.315 nan 8.250 nan 0.000 0.460 46 T N 4.933 119.512 114.554 0.042 0.000 2.907 46 T HA 0.133 4.482 4.350 -0.000 0.000 0.298 46 T C 0.935 175.676 174.700 0.068 0.000 1.017 46 T CA -0.641 61.532 62.100 0.122 0.000 1.118 46 T CB 0.754 69.668 68.868 0.076 0.000 0.948 46 T HN 0.402 nan 8.240 nan 0.000 0.531 47 L N 1.882 123.157 121.223 0.088 0.000 2.515 47 L HA 0.533 4.873 4.340 -0.000 0.000 0.202 47 L C 0.510 177.405 176.870 0.041 0.000 1.056 47 L CA 0.842 55.661 54.840 -0.035 0.000 0.847 47 L CB -0.635 41.276 42.059 -0.246 0.000 1.131 47 L HN 0.540 nan 8.230 nan 0.000 0.484 48 I N -0.547 120.116 120.570 0.154 0.000 2.769 48 I HA 0.360 4.529 4.170 -0.000 0.000 0.298 48 I C -0.927 175.323 176.117 0.221 0.000 1.128 48 I CA -0.893 60.491 61.300 0.141 0.000 1.031 48 I CB 2.687 40.813 38.000 0.210 0.000 1.235 48 I HN 0.085 nan 8.210 nan 0.000 0.423 49 Y N 2.683 123.075 120.300 0.154 0.000 2.805 49 Y HA 0.651 5.201 4.550 -0.000 0.000 0.323 49 Y C 0.476 176.499 175.900 0.205 0.000 1.279 49 Y CA -1.815 56.369 58.100 0.140 0.000 1.103 49 Y CB 0.605 39.093 38.460 0.047 0.000 1.324 49 Y HN 0.524 nan 8.280 nan 0.000 0.498 50 R N 0.986 121.896 120.500 0.683 0.000 3.405 50 R HA -0.283 4.057 4.340 -0.000 0.000 0.258 50 R C 0.916 177.370 176.300 0.257 0.000 1.030 50 R CA 1.070 57.453 56.100 0.473 0.000 0.691 50 R CB -1.808 28.768 30.300 0.460 0.000 1.093 50 R HN 1.944 nan 8.270 nan 0.000 0.448 51 A N -1.450 121.524 122.820 0.256 0.000 4.411 51 A HA -0.414 3.906 4.320 -0.000 0.000 0.252 51 A C 1.148 178.916 177.584 0.306 0.000 0.659 51 A CA 2.623 54.849 52.037 0.315 0.000 1.147 51 A CB -1.687 17.583 19.000 0.450 0.000 1.142 51 A HN 0.988 nan 8.150 nan 0.000 0.682 52 N N -3.537 115.260 118.700 0.161 0.000 1.952 52 N HA 0.130 4.869 4.740 -0.000 0.000 0.231 52 N C 0.306 175.793 175.510 -0.038 0.000 1.378 52 N CA -0.201 52.902 53.050 0.088 0.000 0.828 52 N CB 0.359 38.892 38.487 0.078 0.000 1.097 52 N HN 0.404 nan 8.380 nan 0.000 0.476 53 R N 2.136 122.526 120.500 -0.183 0.000 2.459 53 R HA 0.213 4.552 4.340 -0.000 0.000 0.301 53 R C -0.072 175.928 176.300 -0.500 0.000 1.286 53 R CA -0.171 55.692 56.100 -0.394 0.000 1.046 53 R CB 0.186 30.132 30.300 -0.590 0.000 1.071 53 R HN 0.276 nan 8.270 nan 0.000 0.512 54 L N 2.824 123.927 121.223 -0.201 0.000 2.605 54 L HA -0.120 4.220 4.340 -0.000 0.000 0.296 54 L C 0.501 177.310 176.870 -0.102 0.000 1.255 54 L CA 0.356 55.133 54.840 -0.103 0.000 0.879 54 L CB 0.342 42.389 42.059 -0.020 0.000 1.124 54 L HN 0.272 nan 8.230 nan 0.000 0.507 55 V N 2.147 122.053 119.914 -0.013 0.000 3.133 55 V HA 0.018 4.138 4.120 -0.000 0.000 0.305 55 V C 0.110 176.233 176.094 0.048 0.000 1.084 55 V CA -0.746 61.598 62.300 0.073 0.000 1.089 55 V CB 1.238 33.115 31.823 0.090 0.000 1.073 55 V HN 0.804 nan 8.190 nan 0.000 0.477 56 D N 1.355 121.793 120.400 0.064 0.000 2.339 56 D HA 0.352 4.992 4.640 -0.000 0.000 0.256 56 D C 0.831 177.150 176.300 0.032 0.000 1.214 56 D CA 0.542 54.569 54.000 0.045 0.000 0.877 56 D CB 1.011 41.840 40.800 0.048 0.000 1.111 56 D HN 0.908 nan 8.370 nan 0.000 0.478 57 G N 1.795 110.612 108.800 0.030 0.000 2.352 57 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.204 57 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.204 57 G C 0.239 175.158 174.900 0.032 0.000 1.004 57 G CA -0.091 45.025 45.100 0.027 0.000 0.648 57 G HN 0.595 nan 8.290 nan 0.000 0.491 58 V N 4.506 124.435 119.914 0.025 0.000 2.673 58 V HA 0.332 4.452 4.120 -0.000 0.000 0.303 58 V C -0.888 175.270 176.094 0.108 0.000 1.046 58 V CA -0.445 61.870 62.300 0.025 0.000 1.126 58 V CB 0.705 32.508 31.823 -0.033 0.000 0.934 58 V HN 0.386 nan 8.190 nan 0.000 0.487 59 P HA 0.050 nan 4.420 nan 0.000 0.268 59 P C 0.764 178.196 177.300 0.220 0.000 1.205 59 P CA -0.010 63.209 63.100 0.198 0.000 0.771 59 P CB 0.650 32.480 31.700 0.217 0.000 0.858 60 S N 2.396 118.157 115.700 0.101 0.000 2.571 60 S HA -0.170 4.300 4.470 -0.000 0.000 0.245 60 S C 1.273 175.886 174.600 0.021 0.000 0.976 60 S CA 0.375 58.612 58.200 0.062 0.000 0.954 60 S CB -0.800 62.416 63.200 0.025 0.000 0.756 60 S HN 0.655 nan 8.310 nan 0.000 0.535 61 R N -0.643 119.841 120.500 -0.025 0.000 2.334 61 R HA 0.340 4.679 4.340 -0.000 0.000 0.220 61 R C -0.720 175.391 176.300 -0.316 0.000 0.917 61 R CA -0.356 55.633 56.100 -0.184 0.000 1.073 61 R CB -0.292 29.845 30.300 -0.272 0.000 1.056 61 R HN 0.371 nan 8.270 nan 0.000 0.506 62 F N 1.553 121.468 119.950 -0.058 0.000 2.404 62 F HA 0.499 5.026 4.527 -0.000 0.000 0.339 62 F C 0.205 175.948 175.800 -0.094 0.000 1.105 62 F CA -0.915 57.034 58.000 -0.085 0.000 1.087 62 F CB 1.448 40.419 39.000 -0.048 0.000 1.143 62 F HN -0.134 nan 8.300 nan 0.000 0.491 63 I N 2.523 123.103 120.570 0.017 0.000 2.500 63 I HA 0.389 4.559 4.170 -0.000 0.000 0.286 63 I C -0.132 175.934 176.117 -0.084 0.000 1.063 63 I CA -0.595 60.689 61.300 -0.028 0.000 1.062 63 I CB 1.912 39.879 38.000 -0.056 0.000 1.223 63 I HN 0.677 nan 8.210 nan 0.000 0.435 64 G N 3.348 112.134 108.800 -0.025 0.000 2.372 64 G HA2 0.704 4.664 3.960 -0.000 0.000 0.323 64 G HA3 0.704 4.664 3.960 -0.000 0.000 0.323 64 G C -0.682 174.286 174.900 0.112 0.000 1.152 64 G CA -0.257 44.852 45.100 0.015 0.000 0.906 64 G HN 0.477 nan 8.290 nan 0.000 0.460 65 T N 0.824 115.464 114.554 0.143 0.000 3.842 65 T HA 0.633 4.983 4.350 -0.000 0.000 0.336 65 T C 0.175 174.937 174.700 0.102 0.000 0.900 65 T CA -0.035 62.136 62.100 0.118 0.000 1.022 65 T CB 1.139 70.028 68.868 0.034 0.000 1.068 65 T HN 1.100 nan 8.240 nan 0.000 0.464 66 G N 1.175 110.016 108.800 0.067 0.000 2.815 66 G HA2 0.866 4.826 3.960 -0.000 0.000 0.305 66 G HA3 0.866 4.826 3.960 -0.000 0.000 0.305 66 G C -1.462 173.112 174.900 -0.544 0.000 1.277 66 G CA -0.754 44.176 45.100 -0.284 0.000 0.795 66 G HN 0.718 nan 8.290 nan 0.000 0.528 67 S N -2.677 112.421 115.700 -1.003 0.000 2.611 67 S HA 0.550 5.019 4.470 -0.000 0.000 0.270 67 S C 0.857 175.142 174.600 -0.525 0.000 1.131 67 S CA 0.571 58.411 58.200 -0.599 0.000 0.826 67 S CB 0.915 63.963 63.200 -0.253 0.000 1.095 67 S HN 2.444 nan 8.310 nan 0.000 0.461 68 G N 1.523 110.210 108.800 -0.188 0.000 4.248 68 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.339 68 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.339 68 G C 0.542 175.466 174.900 0.040 0.000 1.818 68 G CA 1.803 46.869 45.100 -0.057 0.000 1.889 68 G HN 0.744 nan 8.290 nan 0.000 0.876 69 Q N 1.003 120.795 119.800 -0.012 0.000 2.064 69 Q HA 0.260 4.600 4.340 -0.000 0.000 0.213 69 Q C -1.208 174.873 176.000 0.136 0.000 0.779 69 Q CA 0.596 56.462 55.803 0.104 0.000 1.032 69 Q CB 0.817 29.585 28.738 0.050 0.000 1.203 69 Q HN 0.775 nan 8.270 nan 0.000 0.457 70 D N -0.685 119.720 120.400 0.009 0.000 2.878 70 D HA 0.213 4.853 4.640 -0.000 0.000 0.211 70 D C -1.037 175.211 176.300 -0.087 0.000 1.271 70 D CA -0.403 53.659 54.000 0.103 0.000 0.845 70 D CB 0.531 41.351 40.800 0.034 0.000 1.679 70 D HN -0.097 nan 8.370 nan 0.000 0.536 71 Y N 0.300 120.684 120.300 0.141 0.000 3.159 71 Y HA 0.745 5.294 4.550 -0.000 0.000 0.299 71 Y C 0.178 176.248 175.900 0.283 0.000 1.666 71 Y CA -0.903 57.329 58.100 0.219 0.000 1.049 71 Y CB 1.112 39.754 38.460 0.304 0.000 1.413 71 Y HN 0.616 nan 8.280 nan 0.000 0.576 72 S N 0.322 116.356 115.700 0.557 0.000 2.605 72 S HA 0.392 4.862 4.470 -0.000 0.000 0.324 72 S C -2.068 172.353 174.600 -0.298 0.000 0.978 72 S CA -0.767 57.538 58.200 0.175 0.000 0.864 72 S CB 0.367 63.598 63.200 0.050 0.000 1.095 72 S HN 0.691 nan 8.310 nan 0.000 0.460 73 L N 2.468 122.999 121.223 -1.154 0.000 2.350 73 L HA 0.905 5.245 4.340 -0.000 0.000 0.275 73 L C -0.357 176.138 176.870 -0.625 0.000 1.099 73 L CA 1.016 55.078 54.840 -1.296 0.000 0.808 73 L CB 1.329 42.163 42.059 -2.041 0.000 1.149 73 L HN 0.981 nan 8.230 nan 0.000 0.442 74 T N 6.063 120.381 114.554 -0.393 0.000 2.982 74 T HA 0.491 4.840 4.350 -0.000 0.000 0.321 74 T C -1.342 173.205 174.700 -0.255 0.000 1.229 74 T CA -0.369 61.561 62.100 -0.284 0.000 1.044 74 T CB 1.328 70.074 68.868 -0.203 0.000 1.184 74 T HN 0.689 nan 8.240 nan 0.000 0.477 75 I N 2.591 122.980 120.570 -0.301 0.000 2.499 75 I HA 0.654 4.824 4.170 -0.000 0.000 0.288 75 I C -0.223 175.734 176.117 -0.268 0.000 1.048 75 I CA -0.502 60.570 61.300 -0.381 0.000 1.062 75 I CB 1.569 39.193 38.000 -0.628 0.000 1.238 75 I HN 0.747 nan 8.210 nan 0.000 0.426 76 S N 4.352 119.917 115.700 -0.224 0.000 2.585 76 S HA 0.408 4.878 4.470 -0.000 0.000 0.277 76 S C 0.290 174.791 174.600 -0.165 0.000 1.241 76 S CA 0.145 58.251 58.200 -0.157 0.000 1.041 76 S CB 1.447 64.576 63.200 -0.120 0.000 0.987 76 S HN 1.353 nan 8.310 nan 0.000 0.512 77 S N 0.933 116.559 115.700 -0.123 0.000 3.477 77 S HA -0.193 4.277 4.470 -0.000 0.000 0.426 77 S C -0.234 174.282 174.600 -0.141 0.000 0.874 77 S CA 0.022 58.156 58.200 -0.110 0.000 1.341 77 S CB -1.903 61.239 63.200 -0.096 0.000 0.917 77 S HN 1.571 nan 8.310 nan 0.000 0.607 78 L N 3.450 124.595 121.223 -0.129 0.000 2.534 78 L HA 0.482 4.822 4.340 -0.000 0.000 0.271 78 L C 0.302 177.113 176.870 -0.098 0.000 1.178 78 L CA 0.770 55.530 54.840 -0.133 0.000 0.907 78 L CB 0.413 42.420 42.059 -0.087 0.000 1.164 78 L HN 0.590 nan 8.230 nan 0.000 0.482 79 D N 2.755 123.073 120.400 -0.136 0.000 2.225 79 D HA 0.158 4.797 4.640 -0.000 0.000 0.249 79 D C 0.927 177.142 176.300 -0.142 0.000 1.052 79 D CA -0.041 53.858 54.000 -0.169 0.000 0.909 79 D CB 0.745 41.378 40.800 -0.278 0.000 1.186 79 D HN 0.546 nan 8.370 nan 0.000 0.431 80 Y N 2.501 122.806 120.300 0.008 0.000 2.139 80 Y HA -0.183 4.367 4.550 -0.000 0.000 0.282 80 Y C 1.845 177.764 175.900 0.032 0.000 1.179 80 Y CA 1.380 59.488 58.100 0.014 0.000 1.161 80 Y CB -1.299 37.162 38.460 0.003 0.000 0.970 80 Y HN 0.299 nan 8.280 nan 0.000 0.511 81 A N 0.375 122.949 122.820 -0.409 0.000 2.259 81 A HA -0.101 4.219 4.320 -0.000 0.000 0.212 81 A C 1.018 178.618 177.584 0.026 0.000 1.178 81 A CA 1.142 53.123 52.037 -0.093 0.000 0.734 81 A CB -0.837 18.003 19.000 -0.267 0.000 0.774 81 A HN 0.580 nan 8.150 nan 0.000 0.481 82 D N 0.881 121.304 120.400 0.039 0.000 2.676 82 D HA 0.152 4.792 4.640 -0.000 0.000 0.239 82 D C 0.313 176.739 176.300 0.210 0.000 1.213 82 D CA 0.178 54.277 54.000 0.166 0.000 0.835 82 D CB -0.269 40.604 40.800 0.121 0.000 1.009 82 D HN 0.709 nan 8.370 nan 0.000 0.479 83 M N -1.276 118.409 119.600 0.141 0.000 2.180 83 M HA 0.677 5.157 4.480 -0.000 0.000 0.350 83 M C 0.254 176.590 176.300 0.060 0.000 1.125 83 M CA -0.450 54.918 55.300 0.114 0.000 1.031 83 M CB 2.371 35.022 32.600 0.085 0.000 1.623 83 M HN -0.049 nan 8.290 nan 0.000 0.451 84 G N 3.239 112.065 108.800 0.044 0.000 2.399 84 G HA2 0.429 4.389 3.960 -0.000 0.000 0.256 84 G HA3 0.429 4.389 3.960 -0.000 0.000 0.256 84 G C -1.855 173.013 174.900 -0.054 0.000 1.236 84 G CA -1.031 44.037 45.100 -0.052 0.000 0.914 84 G HN 0.794 nan 8.290 nan 0.000 0.482 85 I N 0.943 121.446 120.570 -0.111 0.000 2.468 85 I HA 0.413 4.583 4.170 -0.000 0.000 0.284 85 I C -1.351 174.752 176.117 -0.023 0.000 1.038 85 I CA -0.710 60.576 61.300 -0.023 0.000 1.083 85 I CB 1.643 39.677 38.000 0.057 0.000 1.223 85 I HN 0.341 nan 8.210 nan 0.000 0.443 86 Y N 5.250 125.561 120.300 0.019 0.000 2.308 86 Y HA 0.577 5.126 4.550 -0.000 0.000 0.329 86 Y C -0.485 175.379 175.900 -0.059 0.000 1.111 86 Y CA -0.697 57.463 58.100 0.100 0.000 1.179 86 Y CB 0.675 39.210 38.460 0.125 0.000 1.201 86 Y HN 0.322 nan 8.280 nan 0.000 0.483 87 Y N 0.865 121.045 120.300 -0.200 0.000 2.499 87 Y HA 0.571 5.120 4.550 -0.000 0.000 0.347 87 Y C -0.166 175.436 175.900 -0.497 0.000 0.987 87 Y CA -2.164 55.722 58.100 -0.356 0.000 1.044 87 Y CB 1.343 39.459 38.460 -0.574 0.000 1.245 87 Y HN 0.747 nan 8.280 nan 0.000 0.461 88 c N 2.407 120.818 118.600 -0.315 0.000 2.341 88 c HA 0.868 5.437 4.570 -0.000 0.000 0.338 88 c C -0.632 173.195 174.090 -0.438 0.000 1.257 88 c CA -0.930 54.943 56.329 -0.761 0.000 1.883 88 c CB 0.127 41.849 42.510 -1.313 0.000 2.334 88 c HN 0.748 nan 8.230 nan 0.000 0.524 89 L N 3.631 124.594 121.223 -0.432 0.000 2.362 89 L HA 0.736 5.076 4.340 -0.000 0.000 0.271 89 L C -0.460 176.235 176.870 -0.291 0.000 1.002 89 L CA -0.288 54.316 54.840 -0.393 0.000 0.818 89 L CB 1.961 43.758 42.059 -0.437 0.000 1.298 89 L HN 0.978 nan 8.230 nan 0.000 0.420 90 Q N 3.254 122.926 119.800 -0.214 0.000 2.333 90 Q HA 0.497 4.837 4.340 -0.000 0.000 0.267 90 Q C -1.319 174.710 176.000 0.047 0.000 1.012 90 Q CA -0.281 55.482 55.803 -0.067 0.000 0.824 90 Q CB 1.391 30.079 28.738 -0.083 0.000 1.290 90 Q HN 0.613 nan 8.270 nan 0.000 0.449 91 Y N -0.017 120.146 120.300 -0.228 0.000 2.719 91 Y HA 0.439 4.989 4.550 -0.000 0.000 0.251 91 Y C 0.313 176.144 175.900 -0.115 0.000 1.159 91 Y CA -1.282 56.623 58.100 -0.325 0.000 1.166 91 Y CB -0.105 37.887 38.460 -0.779 0.000 1.219 91 Y HN 0.720 nan 8.280 nan 0.000 0.551 92 D N 1.718 122.044 120.400 -0.124 0.000 2.117 92 D HA -0.100 4.540 4.640 -0.000 0.000 0.197 92 D C 0.416 176.689 176.300 -0.045 0.000 0.987 92 D CA 1.978 55.951 54.000 -0.045 0.000 0.829 92 D CB 0.426 41.253 40.800 0.046 0.000 0.961 92 D HN 0.749 nan 8.370 nan 0.000 0.460 93 E N -2.271 117.921 120.200 -0.014 0.000 2.449 93 E HA 0.325 4.675 4.350 -0.000 0.000 0.278 93 E C -1.043 175.482 176.600 -0.125 0.000 0.992 93 E CA -0.961 55.362 56.400 -0.128 0.000 0.807 93 E CB 0.532 30.206 29.700 -0.043 0.000 1.350 93 E HN -0.156 nan 8.360 nan 0.000 0.462 94 F N 1.496 121.377 119.950 -0.115 0.000 2.399 94 F HA 0.374 4.901 4.527 -0.000 0.000 0.342 94 F C -1.705 174.031 175.800 -0.107 0.000 1.106 94 F CA -2.064 55.789 58.000 -0.244 0.000 1.196 94 F CB 0.449 39.296 39.000 -0.255 0.000 1.163 94 F HN 0.265 nan 8.300 nan 0.000 0.547 95 P HA 0.205 nan 4.420 nan 0.000 0.292 95 P C -1.259 176.128 177.300 0.144 0.000 1.283 95 P CA -0.424 62.725 63.100 0.081 0.000 0.835 95 P CB 0.571 32.302 31.700 0.051 0.000 1.017 96 Y N 1.083 121.517 120.300 0.222 0.000 2.810 96 Y HA 0.094 4.643 4.550 -0.000 0.000 0.332 96 Y C 1.539 177.499 175.900 0.100 0.000 1.243 96 Y CA -0.043 58.119 58.100 0.103 0.000 1.537 96 Y CB 0.175 38.684 38.460 0.081 0.000 1.265 96 Y HN 0.350 nan 8.280 nan 0.000 0.572 97 T N 1.104 115.773 114.554 0.192 0.000 2.824 97 T HA 0.581 4.931 4.350 -0.000 0.000 0.282 97 T C -0.760 173.994 174.700 0.089 0.000 0.993 97 T CA -0.920 61.295 62.100 0.191 0.000 0.967 97 T CB 0.916 69.870 68.868 0.142 0.000 0.960 97 T HN 0.246 nan 8.240 nan 0.000 0.441 98 F N 1.268 121.283 119.950 0.109 0.000 2.380 98 F HA 0.675 5.202 4.527 -0.000 0.000 0.321 98 F C 1.519 177.366 175.800 0.077 0.000 1.103 98 F CA -0.155 57.909 58.000 0.107 0.000 1.067 98 F CB 0.745 39.840 39.000 0.158 0.000 1.265 98 F HN 0.958 nan 8.300 nan 0.000 0.517 99 G N -0.025 108.912 108.800 0.228 0.000 2.481 99 G HA2 0.393 4.352 3.960 -0.000 0.000 0.251 99 G HA3 0.393 4.352 3.960 -0.000 0.000 0.251 99 G C 0.801 175.834 174.900 0.222 0.000 1.492 99 G CA -0.086 45.091 45.100 0.128 0.000 1.060 99 G HN 0.891 nan 8.290 nan 0.000 0.553 100 G N -1.981 106.900 108.800 0.134 0.000 3.274 100 G HA2 0.534 4.494 3.960 -0.000 0.000 0.250 100 G HA3 0.534 4.494 3.960 -0.000 0.000 0.250 100 G C 0.749 175.621 174.900 -0.047 0.000 1.024 100 G CA 0.836 46.012 45.100 0.127 0.000 0.840 100 G HN 1.919 nan 8.290 nan 0.000 0.522 101 G N -0.088 108.583 108.800 -0.216 0.000 2.892 101 G HA2 0.211 4.171 3.960 -0.000 0.000 0.686 101 G HA3 0.211 4.171 3.960 -0.000 0.000 0.686 101 G C -0.075 174.613 174.900 -0.353 0.000 1.244 101 G CA 0.127 44.803 45.100 -0.707 0.000 0.947 101 G HN 1.215 nan 8.290 nan 0.000 0.584 102 T N 0.394 114.833 114.554 -0.192 0.000 2.859 102 T HA 0.686 5.036 4.350 -0.000 0.000 0.281 102 T C 0.065 174.742 174.700 -0.039 0.000 1.005 102 T CA -0.282 61.779 62.100 -0.067 0.000 1.025 102 T CB 1.623 70.496 68.868 0.007 0.000 0.977 102 T HN 0.832 nan 8.240 nan 0.000 0.458 103 K N 4.144 124.530 120.400 -0.023 0.000 2.182 103 K HA 0.607 4.927 4.320 -0.000 0.000 0.262 103 K C -1.310 175.304 176.600 0.025 0.000 0.957 103 K CA -0.981 55.314 56.287 0.013 0.000 0.842 103 K CB 1.261 33.751 32.500 -0.017 0.000 1.099 103 K HN 0.699 nan 8.250 nan 0.000 0.438 104 L N 3.575 124.845 121.223 0.078 0.000 2.356 104 L HA 0.453 4.792 4.340 -0.000 0.000 0.277 104 L C -1.078 175.759 176.870 -0.055 0.000 0.996 104 L CA -0.439 54.415 54.840 0.023 0.000 0.822 104 L CB 1.674 43.809 42.059 0.126 0.000 1.256 104 L HN 0.812 nan 8.230 nan 0.000 0.413 105 E N 4.147 124.185 120.200 -0.270 0.000 2.249 105 E HA 0.518 4.868 4.350 -0.000 0.000 0.263 105 E C -1.143 175.343 176.600 -0.188 0.000 0.950 105 E CA -0.834 55.355 56.400 -0.352 0.000 0.827 105 E CB 3.021 32.185 29.700 -0.892 0.000 1.220 105 E HN 0.516 nan 8.360 nan 0.000 0.411 106 I N 2.647 123.238 120.570 0.035 0.000 2.355 106 I HA 0.147 4.317 4.170 -0.000 0.000 0.288 106 I C -0.248 176.093 176.117 0.374 0.000 0.999 106 I CA -0.739 60.667 61.300 0.175 0.000 1.163 106 I CB 1.058 39.133 38.000 0.125 0.000 1.316 106 I HN 0.296 nan 8.210 nan 0.000 0.454 107 K N 7.096 127.745 120.400 0.416 0.000 2.402 107 K HA 0.290 4.610 4.320 -0.000 0.000 0.285 107 K C -0.223 176.398 176.600 0.034 0.000 1.054 107 K CA -0.431 56.097 56.287 0.400 0.000 1.001 107 K CB 1.372 34.050 32.500 0.297 0.000 0.946 107 K HN 0.590 nan 8.250 nan 0.000 0.473 108 R N 1.772 122.037 120.500 -0.391 0.000 2.917 108 R HA 0.548 4.888 4.340 -0.000 0.000 0.220 108 R C -0.893 174.962 176.300 -0.741 0.000 1.485 108 R CA -0.618 55.147 56.100 -0.558 0.000 1.037 108 R CB 1.177 31.171 30.300 -0.510 0.000 1.929 108 R HN 0.747 nan 8.270 nan 0.000 0.526 109 A N 0.984 123.505 122.820 -0.500 0.000 2.312 109 A HA 0.298 4.618 4.320 -0.000 0.000 0.326 109 A C -1.207 176.240 177.584 -0.229 0.000 1.172 109 A CA -0.614 51.244 52.037 -0.299 0.000 0.821 109 A CB 0.819 19.735 19.000 -0.140 0.000 1.166 109 A HN 0.724 nan 8.150 nan 0.000 0.493 110 D N 1.069 121.439 120.400 -0.050 0.000 2.531 110 D HA 0.371 5.011 4.640 -0.000 0.000 0.239 110 D C 0.117 176.517 176.300 0.167 0.000 1.144 110 D CA 1.865 55.965 54.000 0.168 0.000 0.869 110 D CB 0.499 41.384 40.800 0.142 0.000 1.160 110 D HN 0.766 nan 8.370 nan 0.000 0.484 111 A N 1.976 124.970 122.820 0.289 0.000 2.442 111 A HA 0.674 4.994 4.320 -0.000 0.000 0.284 111 A C -0.139 177.627 177.584 0.304 0.000 1.058 111 A CA -0.637 51.535 52.037 0.224 0.000 0.738 111 A CB 1.161 20.246 19.000 0.143 0.000 1.242 111 A HN 0.583 nan 8.150 nan 0.000 0.421 112 A N 4.036 127.017 122.820 0.267 0.000 2.386 112 A HA 0.708 5.028 4.320 -0.000 0.000 0.246 112 A C -2.161 175.543 177.584 0.200 0.000 1.089 112 A CA -0.939 51.262 52.037 0.273 0.000 0.790 112 A CB -0.323 18.800 19.000 0.205 0.000 1.042 112 A HN 0.599 nan 8.150 nan 0.000 0.497 113 P HA 0.303 nan 4.420 nan 0.000 0.279 113 P C -0.822 176.559 177.300 0.135 0.000 1.252 113 P CA -0.144 63.076 63.100 0.200 0.000 0.811 113 P CB 0.993 32.787 31.700 0.157 0.000 1.035 114 T N 0.348 114.988 114.554 0.144 0.000 3.042 114 T HA 0.255 4.605 4.350 -0.000 0.000 0.356 114 T C 0.171 174.946 174.700 0.126 0.000 1.233 114 T CA -0.498 61.666 62.100 0.107 0.000 1.038 114 T CB 0.270 69.191 68.868 0.088 0.000 1.089 114 T HN 0.265 nan 8.240 nan 0.000 0.531 115 V N 3.497 123.472 119.914 0.101 0.000 2.834 115 V HA 0.778 4.898 4.120 -0.000 0.000 0.301 115 V C -0.312 175.838 176.094 0.094 0.000 1.066 115 V CA -0.076 62.288 62.300 0.107 0.000 1.052 115 V CB 1.224 33.071 31.823 0.041 0.000 1.021 115 V HN 1.023 nan 8.190 nan 0.000 0.480 116 S N 6.609 122.389 115.700 0.134 0.000 2.562 116 S HA 0.536 5.006 4.470 -0.000 0.000 0.274 116 S C -0.966 173.636 174.600 0.004 0.000 1.160 116 S CA -0.587 57.628 58.200 0.024 0.000 0.933 116 S CB 1.075 64.301 63.200 0.043 0.000 1.100 116 S HN 1.075 nan 8.310 nan 0.000 0.468 117 I N 2.457 122.927 120.570 -0.167 0.000 2.530 117 I HA 0.803 4.973 4.170 -0.000 0.000 0.297 117 I C -1.924 174.026 176.117 -0.278 0.000 1.011 117 I CA -1.225 60.082 61.300 0.011 0.000 1.107 117 I CB 1.069 39.213 38.000 0.239 0.000 1.285 117 I HN 0.695 nan 8.210 nan 0.000 0.436 118 F N 6.459 126.463 119.950 0.090 0.000 2.529 118 F HA 0.634 5.160 4.527 -0.000 0.000 0.320 118 F C -2.380 173.299 175.800 -0.201 0.000 1.118 118 F CA -2.493 55.473 58.000 -0.057 0.000 0.915 118 F CB 1.197 40.182 39.000 -0.025 0.000 1.161 118 F HN 0.263 nan 8.300 nan 0.000 0.445 119 P HA 0.317 nan 4.420 nan 0.000 0.277 119 P C -2.659 174.471 177.300 -0.284 0.000 1.271 119 P CA -1.528 61.238 63.100 -0.556 0.000 0.795 119 P CB 0.140 31.293 31.700 -0.912 0.000 1.101 120 P HA 0.054 nan 4.420 nan 0.000 0.267 120 P C -0.353 176.866 177.300 -0.134 0.000 1.205 120 P CA 0.106 63.045 63.100 -0.268 0.000 0.765 120 P CB -0.046 31.412 31.700 -0.403 0.000 0.828 121 S N 1.525 117.168 115.700 -0.095 0.000 2.516 121 S HA 0.051 4.521 4.470 -0.000 0.000 0.282 121 S C 1.485 176.062 174.600 -0.037 0.000 1.286 121 S CA 0.064 58.232 58.200 -0.053 0.000 1.066 121 S CB 0.152 63.325 63.200 -0.046 0.000 0.884 121 S HN 0.489 nan 8.310 nan 0.000 0.491 122 S N 2.258 117.947 115.700 -0.018 0.000 2.414 122 S HA -0.380 4.090 4.470 -0.000 0.000 0.241 122 S C 1.580 176.175 174.600 -0.009 0.000 1.079 122 S CA 1.662 59.860 58.200 -0.003 0.000 1.087 122 S CB -1.040 62.160 63.200 0.001 0.000 0.927 122 S HN 0.910 nan 8.310 nan 0.000 0.456 123 E N 1.278 121.469 120.200 -0.016 0.000 2.086 123 E HA -0.341 4.009 4.350 -0.000 0.000 0.200 123 E C 2.405 178.992 176.600 -0.021 0.000 1.012 123 E CA 1.736 58.126 56.400 -0.017 0.000 0.812 123 E CB -0.291 29.396 29.700 -0.021 0.000 0.743 123 E HN 0.848 nan 8.360 nan 0.000 0.453 124 Q N 0.251 120.032 119.800 -0.032 0.000 2.049 124 Q HA -0.143 4.197 4.340 -0.000 0.000 0.198 124 Q C 2.518 178.502 176.000 -0.026 0.000 0.971 124 Q CA 1.102 56.882 55.803 -0.038 0.000 0.833 124 Q CB -0.145 28.556 28.738 -0.061 0.000 0.896 124 Q HN 0.367 nan 8.270 nan 0.000 0.434 125 L N 0.490 121.701 121.223 -0.021 0.000 2.034 125 L HA -0.296 4.044 4.340 -0.000 0.000 0.217 125 L C 2.551 179.427 176.870 0.010 0.000 1.077 125 L CA 2.007 56.851 54.840 0.007 0.000 0.769 125 L CB -0.841 41.237 42.059 0.033 0.000 0.890 125 L HN 0.370 nan 8.230 nan 0.000 0.435 126 T N -1.615 112.942 114.554 0.004 0.000 2.746 126 T HA -0.209 4.141 4.350 -0.000 0.000 0.267 126 T C 2.146 176.845 174.700 -0.000 0.000 1.039 126 T CA 1.600 63.702 62.100 0.004 0.000 1.142 126 T CB -0.158 68.710 68.868 0.000 0.000 0.866 126 T HN 0.263 nan 8.240 nan 0.000 0.444 127 S N -0.421 115.275 115.700 -0.007 0.000 2.365 127 S HA -0.046 4.424 4.470 -0.000 0.000 0.225 127 S C 1.781 176.377 174.600 -0.007 0.000 1.039 127 S CA 1.824 60.019 58.200 -0.009 0.000 1.033 127 S CB -0.347 62.843 63.200 -0.016 0.000 0.887 127 S HN 0.780 nan 8.310 nan 0.000 0.447 128 G N -1.893 106.903 108.800 -0.006 0.000 3.859 128 G HA2 0.296 4.255 3.960 -0.000 0.000 0.220 128 G HA3 0.296 4.255 3.960 -0.000 0.000 0.220 128 G C 0.113 175.013 174.900 -0.001 0.000 0.892 128 G CA 0.145 45.244 45.100 -0.002 0.000 0.858 128 G HN 0.913 nan 8.290 nan 0.000 0.625 129 G N -0.766 108.028 108.800 -0.010 0.000 2.815 129 G HA2 0.889 4.849 3.960 -0.000 0.000 0.305 129 G HA3 0.889 4.849 3.960 -0.000 0.000 0.305 129 G C -1.460 173.414 174.900 -0.043 0.000 1.277 129 G CA 0.125 45.215 45.100 -0.016 0.000 0.795 129 G HN 1.608 nan 8.290 nan 0.000 0.528 130 A N -0.658 122.109 122.820 -0.089 0.000 2.491 130 A HA 0.738 5.058 4.320 -0.000 0.000 0.293 130 A C -0.764 176.668 177.584 -0.255 0.000 1.047 130 A CA -0.294 51.624 52.037 -0.197 0.000 0.735 130 A CB 1.320 20.144 19.000 -0.292 0.000 1.281 130 A HN 1.176 nan 8.150 nan 0.000 0.398 131 S N 0.794 116.341 115.700 -0.255 0.000 2.473 131 S HA 0.624 5.094 4.470 -0.000 0.000 0.307 131 S C -0.390 174.041 174.600 -0.281 0.000 1.094 131 S CA -0.558 57.494 58.200 -0.246 0.000 1.070 131 S CB 1.595 64.691 63.200 -0.173 0.000 1.019 131 S HN 0.768 nan 8.310 nan 0.000 0.480 132 V N 3.771 123.494 119.914 -0.318 0.000 2.370 132 V HA 0.449 4.568 4.120 -0.000 0.000 0.279 132 V C -0.165 175.861 176.094 -0.112 0.000 1.029 132 V CA -0.602 61.558 62.300 -0.233 0.000 0.870 132 V CB 1.382 33.023 31.823 -0.304 0.000 0.984 132 V HN 0.672 nan 8.190 nan 0.000 0.451 133 V N 4.200 124.122 119.914 0.014 0.000 2.547 133 V HA 0.528 4.648 4.120 -0.000 0.000 0.299 133 V C -0.162 176.039 176.094 0.178 0.000 1.040 133 V CA -0.422 61.860 62.300 -0.029 0.000 0.913 133 V CB 1.818 33.458 31.823 -0.305 0.000 0.992 133 V HN 1.034 nan 8.190 nan 0.000 0.449 134 c N 5.701 124.344 118.600 0.071 0.000 2.547 134 c HA 0.758 5.327 4.570 -0.000 0.000 0.313 134 c C -1.238 172.797 174.090 -0.093 0.000 1.191 134 c CA -0.676 55.716 56.329 0.104 0.000 1.474 134 c CB 0.601 43.139 42.510 0.047 0.000 2.081 134 c HN 0.699 nan 8.230 nan 0.000 0.476 135 F N 6.471 126.562 119.950 0.234 0.000 2.403 135 F HA 0.531 5.058 4.527 -0.001 0.000 0.355 135 F C -0.070 175.816 175.800 0.143 0.000 1.119 135 F CA -0.849 57.262 58.000 0.185 0.000 1.007 135 F CB 1.285 40.419 39.000 0.225 0.000 1.194 135 F HN 0.268 nan 8.300 nan 0.000 0.443 136 L N 4.096 125.509 121.223 0.316 0.000 2.265 136 L HA 0.366 4.706 4.340 -0.000 0.000 0.288 136 L C -0.110 177.013 176.870 0.421 0.000 1.058 136 L CA -0.054 54.940 54.840 0.256 0.000 0.809 136 L CB 0.466 42.593 42.059 0.113 0.000 1.179 136 L HN 0.654 nan 8.230 nan 0.000 0.429 137 N N 2.798 121.717 118.700 0.366 0.000 2.453 137 N HA 0.335 5.075 4.740 -0.000 0.000 0.290 137 N C -0.442 175.225 175.510 0.262 0.000 1.250 137 N CA -0.957 52.265 53.050 0.286 0.000 0.815 137 N CB 1.102 39.680 38.487 0.152 0.000 1.381 137 N HN 0.462 nan 8.380 nan 0.000 0.510 138 N N 1.335 120.063 118.700 0.046 0.000 2.780 138 N HA -0.215 4.525 4.740 -0.000 0.000 0.296 138 N C -1.492 174.046 175.510 0.047 0.000 1.074 138 N CA 1.186 54.211 53.050 -0.043 0.000 0.806 138 N CB -1.097 37.388 38.487 -0.004 0.000 0.966 138 N HN 0.353 nan 8.380 nan 0.000 0.585 139 F N -0.311 119.668 119.950 0.048 0.000 2.576 139 F HA 0.751 5.277 4.527 -0.000 0.000 0.313 139 F C -0.930 174.956 175.800 0.143 0.000 1.078 139 F CA -1.503 56.496 58.000 -0.001 0.000 0.921 139 F CB 1.371 40.220 39.000 -0.251 0.000 1.232 139 F HN 0.073 nan 8.300 nan 0.000 0.459 140 Y N 2.703 123.181 120.300 0.297 0.000 2.441 140 Y HA 0.631 5.180 4.550 -0.000 0.000 0.334 140 Y C -3.088 173.117 175.900 0.510 0.000 1.061 140 Y CA -3.089 55.231 58.100 0.367 0.000 1.032 140 Y CB 2.547 41.102 38.460 0.158 0.000 1.266 140 Y HN 0.449 nan 8.280 nan 0.000 0.441 141 P HA 0.017 nan 4.420 nan 0.000 0.270 141 P C 0.408 177.869 177.300 0.268 0.000 1.221 141 P CA 0.323 63.466 63.100 0.071 0.000 0.788 141 P CB 0.816 32.593 31.700 0.129 0.000 0.904 142 K N 1.277 121.660 120.400 -0.028 0.000 2.097 142 K HA -0.149 4.170 4.320 -0.000 0.000 0.206 142 K C 0.626 177.268 176.600 0.069 0.000 1.049 142 K CA 1.019 57.167 56.287 -0.230 0.000 0.933 142 K CB -0.241 31.680 32.500 -0.964 0.000 0.717 142 K HN 0.520 nan 8.250 nan 0.000 0.442 143 D N 1.399 121.813 120.400 0.023 0.000 2.412 143 D HA -0.050 4.590 4.640 -0.000 0.000 0.257 143 D C -0.428 175.948 176.300 0.127 0.000 1.217 143 D CA 0.389 54.398 54.000 0.015 0.000 0.897 143 D CB 0.401 41.185 40.800 -0.025 0.000 1.132 143 D HN 0.058 nan 8.370 nan 0.000 0.493 144 I N 3.257 123.828 120.570 0.001 0.000 3.457 144 I HA 0.468 4.638 4.170 -0.000 0.000 0.307 144 I C -0.890 175.189 176.117 -0.063 0.000 1.138 144 I CA -0.884 60.319 61.300 -0.162 0.000 0.974 144 I CB 2.249 39.794 38.000 -0.758 0.000 1.324 144 I HN 0.477 nan 8.210 nan 0.000 0.485 145 N N 0.810 119.458 118.700 -0.086 0.000 2.516 145 N HA 0.598 5.338 4.740 -0.000 0.000 0.268 145 N C -1.732 173.745 175.510 -0.055 0.000 1.096 145 N CA -0.372 52.665 53.050 -0.020 0.000 0.954 145 N CB 1.799 40.275 38.487 -0.018 0.000 1.676 145 N HN 0.342 nan 8.380 nan 0.000 0.490 146 V N -0.227 119.666 119.914 -0.035 0.000 2.962 146 V HA 0.829 4.949 4.120 -0.000 0.000 0.313 146 V C -1.151 174.872 176.094 -0.118 0.000 1.099 146 V CA -0.909 61.316 62.300 -0.127 0.000 0.971 146 V CB 1.812 33.523 31.823 -0.188 0.000 1.028 146 V HN 0.807 nan 8.190 nan 0.000 0.430 147 K N 1.674 121.951 120.400 -0.206 0.000 2.588 147 K HA 0.480 4.800 4.320 -0.000 0.000 0.250 147 K C -1.888 174.603 176.600 -0.182 0.000 0.972 147 K CA -0.608 55.611 56.287 -0.113 0.000 0.821 147 K CB 1.435 33.908 32.500 -0.045 0.000 1.249 147 K HN 0.681 nan 8.250 nan 0.000 0.442 148 W N 2.869 124.167 121.300 -0.004 0.000 2.272 148 W HA 0.334 4.994 4.660 -0.000 0.000 0.318 148 W C 0.205 176.698 176.519 -0.044 0.000 1.255 148 W CA -0.205 57.134 57.345 -0.010 0.000 1.200 148 W CB 1.137 30.603 29.460 0.010 0.000 1.170 148 W HN 0.313 nan 8.180 nan 0.000 0.549 149 K N 3.756 124.265 120.400 0.182 0.000 2.378 149 K HA 0.620 4.939 4.320 -0.000 0.000 0.252 149 K C -1.071 175.495 176.600 -0.057 0.000 0.931 149 K CA -0.875 55.430 56.287 0.029 0.000 0.794 149 K CB 1.899 34.383 32.500 -0.026 0.000 1.181 149 K HN 0.364 nan 8.250 nan 0.000 0.425 150 I N 2.583 123.039 120.570 -0.191 0.000 2.500 150 I HA 0.104 4.273 4.170 -0.000 0.000 0.286 150 I C -0.807 175.086 176.117 -0.373 0.000 1.063 150 I CA -0.558 60.483 61.300 -0.432 0.000 1.062 150 I CB 1.906 39.548 38.000 -0.597 0.000 1.223 150 I HN 0.679 nan 8.210 nan 0.000 0.435 151 D N 5.563 125.772 120.400 -0.318 0.000 2.697 151 D HA -0.193 4.447 4.640 -0.000 0.000 0.238 151 D C 1.202 177.426 176.300 -0.127 0.000 1.152 151 D CA 1.553 55.447 54.000 -0.178 0.000 0.666 151 D CB -0.635 40.095 40.800 -0.117 0.000 1.037 151 D HN 1.169 nan 8.370 nan 0.000 0.423 152 G N -0.680 108.051 108.800 -0.114 0.000 2.562 152 G HA2 -0.432 3.528 3.960 -0.000 0.000 0.241 152 G HA3 -0.432 3.528 3.960 -0.000 0.000 0.241 152 G C 0.769 175.621 174.900 -0.080 0.000 1.120 152 G CA 1.293 46.346 45.100 -0.078 0.000 0.673 152 G HN 0.847 nan 8.290 nan 0.000 0.519 153 S N 0.675 116.312 115.700 -0.104 0.000 2.700 153 S HA 0.426 4.895 4.470 -0.000 0.000 0.250 153 S C 0.305 174.855 174.600 -0.083 0.000 1.355 153 S CA 1.684 59.827 58.200 -0.095 0.000 0.970 153 S CB 0.629 63.750 63.200 -0.132 0.000 0.975 153 S HN 2.007 nan 8.310 nan 0.000 0.563 154 E N -0.485 119.676 120.200 -0.064 0.000 2.552 154 E HA 0.553 4.902 4.350 -0.000 0.000 0.297 154 E C -0.981 175.618 176.600 -0.001 0.000 1.038 154 E CA -0.671 55.716 56.400 -0.022 0.000 0.856 154 E CB 0.491 30.185 29.700 -0.010 0.000 1.222 154 E HN 0.693 nan 8.360 nan 0.000 0.422 155 R N 1.559 122.084 120.500 0.041 0.000 2.712 155 R HA 0.355 4.695 4.340 -0.000 0.000 0.272 155 R C -1.397 174.965 176.300 0.104 0.000 1.032 155 R CA -0.377 55.752 56.100 0.048 0.000 0.874 155 R CB 1.515 31.823 30.300 0.013 0.000 1.256 155 R HN 0.740 nan 8.270 nan 0.000 0.468 156 Q N 1.620 121.471 119.800 0.085 0.000 2.719 156 Q HA 0.254 4.593 4.340 -0.000 0.000 0.376 156 Q C -1.339 174.701 176.000 0.067 0.000 0.856 156 Q CA -0.422 55.447 55.803 0.112 0.000 1.038 156 Q CB 0.731 29.536 28.738 0.112 0.000 1.418 156 Q HN 0.479 nan 8.270 nan 0.000 0.395 157 N N 0.283 119.005 118.700 0.037 0.000 2.443 157 N HA 0.425 5.164 4.740 -0.000 0.000 0.269 157 N C 0.205 175.710 175.510 -0.009 0.000 0.985 157 N CA 0.182 53.242 53.050 0.017 0.000 0.921 157 N CB 1.007 39.502 38.487 0.013 0.000 1.195 157 N HN 0.582 nan 8.380 nan 0.000 0.492 158 G N 1.797 110.593 108.800 -0.006 0.000 2.212 158 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.255 158 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.255 158 G C -0.411 174.456 174.900 -0.055 0.000 1.062 158 G CA 0.020 45.103 45.100 -0.028 0.000 0.815 158 G HN 0.481 nan 8.290 nan 0.000 0.497 159 V N 0.703 120.604 119.914 -0.022 0.000 2.427 159 V HA 0.613 4.733 4.120 -0.000 0.000 0.286 159 V C 0.738 176.833 176.094 0.001 0.000 1.034 159 V CA -0.718 61.572 62.300 -0.016 0.000 0.893 159 V CB 1.942 33.827 31.823 0.104 0.000 0.982 159 V HN 0.470 nan 8.190 nan 0.000 0.452 160 L N 6.389 127.596 121.223 -0.028 0.000 2.272 160 L HA 0.502 4.841 4.340 -0.000 0.000 0.284 160 L C 0.031 176.848 176.870 -0.088 0.000 1.045 160 L CA 0.016 54.827 54.840 -0.049 0.000 0.842 160 L CB 0.047 42.069 42.059 -0.061 0.000 1.224 160 L HN 0.716 nan 8.230 nan 0.000 0.430 161 N N 2.715 121.328 118.700 -0.146 0.000 2.482 161 N HA 0.558 5.298 4.740 -0.000 0.000 0.279 161 N C -1.099 174.052 175.510 -0.600 0.000 1.182 161 N CA -0.617 52.214 53.050 -0.366 0.000 0.969 161 N CB 1.813 40.070 38.487 -0.383 0.000 1.201 161 N HN 0.437 nan 8.380 nan 0.000 0.523 162 S N 0.528 115.669 115.700 -0.932 0.000 2.579 162 S HA 0.329 4.799 4.470 -0.000 0.000 0.290 162 S C -2.069 172.091 174.600 -0.733 0.000 1.123 162 S CA -0.747 57.009 58.200 -0.740 0.000 0.894 162 S CB 0.574 63.623 63.200 -0.253 0.000 1.095 162 S HN 0.544 nan 8.310 nan 0.000 0.450 163 W N 2.364 123.732 121.300 0.113 0.000 2.736 163 W HA 0.557 5.216 4.660 -0.000 0.000 0.355 163 W C 0.420 177.005 176.519 0.109 0.000 1.102 163 W CA -0.718 56.709 57.345 0.136 0.000 1.164 163 W CB 1.422 30.955 29.460 0.123 0.000 1.422 163 W HN 0.791 nan 8.180 nan 0.000 0.572 164 T N -1.744 113.007 114.554 0.329 0.000 2.952 164 T HA 0.301 4.651 4.350 -0.000 0.000 0.286 164 T C -0.141 174.716 174.700 0.261 0.000 1.024 164 T CA -0.630 61.607 62.100 0.228 0.000 1.029 164 T CB 2.105 71.060 68.868 0.145 0.000 1.094 164 T HN 0.202 nan 8.240 nan 0.000 0.515 165 D N 0.674 121.197 120.400 0.205 0.000 2.377 165 D HA 0.103 4.742 4.640 -0.000 0.000 0.245 165 D C 0.332 176.779 176.300 0.245 0.000 1.196 165 D CA -0.156 53.980 54.000 0.226 0.000 0.962 165 D CB 0.603 41.490 40.800 0.145 0.000 1.127 165 D HN 0.697 nan 8.370 nan 0.000 0.471 166 Q N 1.080 121.040 119.800 0.266 0.000 2.262 166 Q HA -0.076 4.264 4.340 -0.000 0.000 0.298 166 Q C -0.445 175.531 176.000 -0.040 0.000 1.083 166 Q CA 0.196 55.986 55.803 -0.022 0.000 0.962 166 Q CB 0.405 29.127 28.738 -0.027 0.000 1.104 166 Q HN 0.281 nan 8.270 nan 0.000 0.376 167 D N 2.025 122.357 120.400 -0.114 0.000 2.378 167 D HA -0.005 4.635 4.640 -0.000 0.000 0.238 167 D C 0.196 176.474 176.300 -0.036 0.000 1.180 167 D CA 0.370 54.331 54.000 -0.064 0.000 0.895 167 D CB 0.950 41.693 40.800 -0.096 0.000 1.192 167 D HN 0.527 nan 8.370 nan 0.000 0.438 168 S N 1.437 117.132 115.700 -0.008 0.000 2.326 168 S HA -0.104 4.365 4.470 -0.000 0.000 0.211 168 S C 1.517 176.104 174.600 -0.021 0.000 1.031 168 S CA 1.028 59.247 58.200 0.033 0.000 0.985 168 S CB -0.294 62.937 63.200 0.052 0.000 0.961 168 S HN 0.497 nan 8.310 nan 0.000 0.436 169 K N 1.848 122.196 120.400 -0.086 0.000 1.964 169 K HA -0.037 4.283 4.320 -0.000 0.000 0.218 169 K C 1.772 178.269 176.600 -0.173 0.000 1.043 169 K CA 1.547 57.718 56.287 -0.194 0.000 0.966 169 K CB -1.015 31.391 32.500 -0.156 0.000 0.739 169 K HN 0.170 nan 8.250 nan 0.000 0.443 170 D N 0.768 121.093 120.400 -0.125 0.000 2.354 170 D HA -0.105 4.535 4.640 -0.000 0.000 0.216 170 D C -0.437 175.797 176.300 -0.111 0.000 0.970 170 D CA 1.114 55.048 54.000 -0.111 0.000 0.905 170 D CB -0.242 40.502 40.800 -0.092 0.000 0.903 170 D HN 0.317 nan 8.370 nan 0.000 0.508 171 S N -1.756 113.879 115.700 -0.108 0.000 3.410 171 S HA -0.263 4.207 4.470 -0.000 0.000 0.369 171 S C 0.259 174.752 174.600 -0.179 0.000 0.961 171 S CA 0.816 58.950 58.200 -0.110 0.000 1.248 171 S CB -2.496 60.683 63.200 -0.035 0.000 0.914 171 S HN 0.344 nan 8.310 nan 0.000 0.497 172 T N -0.123 114.267 114.554 -0.273 0.000 2.888 172 T HA 0.696 5.046 4.350 -0.000 0.000 0.288 172 T C -1.382 172.940 174.700 -0.630 0.000 1.063 172 T CA -0.707 61.179 62.100 -0.357 0.000 1.010 172 T CB 0.834 69.599 68.868 -0.172 0.000 1.214 172 T HN 0.328 nan 8.240 nan 0.000 0.533 173 Y N 0.817 120.854 120.300 -0.439 0.000 2.377 173 Y HA 0.637 5.187 4.550 -0.000 0.000 0.339 173 Y C 0.436 175.531 175.900 -1.342 0.000 1.011 173 Y CA -0.734 56.925 58.100 -0.735 0.000 1.093 173 Y CB 2.088 40.138 38.460 -0.684 0.000 1.201 173 Y HN 0.466 nan 8.280 nan 0.000 0.455 174 S N 4.384 119.838 115.700 -0.410 0.000 2.526 174 S HA 0.691 5.161 4.470 -0.000 0.000 0.293 174 S C -0.922 173.853 174.600 0.292 0.000 1.092 174 S CA -0.906 57.255 58.200 -0.065 0.000 0.980 174 S CB 1.703 64.913 63.200 0.016 0.000 1.048 174 S HN 0.714 nan 8.310 nan 0.000 0.483 175 M N 2.209 122.136 119.600 0.545 0.000 2.530 175 M HA 0.636 5.115 4.480 -0.000 0.000 0.307 175 M C -1.261 175.180 176.300 0.236 0.000 1.161 175 M CA -0.397 55.121 55.300 0.364 0.000 0.903 175 M CB 2.059 34.935 32.600 0.461 0.000 1.711 175 M HN 0.607 nan 8.290 nan 0.000 0.451 176 S N 2.169 117.897 115.700 0.047 0.000 2.605 176 S HA 0.566 5.035 4.470 -0.000 0.000 0.308 176 S C -1.384 173.151 174.600 -0.108 0.000 1.113 176 S CA -0.469 57.753 58.200 0.037 0.000 1.049 176 S CB 1.393 64.661 63.200 0.114 0.000 1.001 176 S HN 0.723 nan 8.310 nan 0.000 0.480 177 S N 3.693 119.366 115.700 -0.045 0.000 2.552 177 S HA 0.704 5.173 4.470 -0.000 0.000 0.314 177 S C -0.844 173.875 174.600 0.197 0.000 1.099 177 S CA -0.321 57.920 58.200 0.069 0.000 1.070 177 S CB 1.090 64.381 63.200 0.151 0.000 0.998 177 S HN 0.722 nan 8.310 nan 0.000 0.474 178 T N 5.815 120.423 114.554 0.090 0.000 2.824 178 T HA 0.465 4.815 4.350 -0.000 0.000 0.282 178 T C -0.564 174.046 174.700 -0.151 0.000 0.993 178 T CA -0.638 61.447 62.100 -0.026 0.000 0.967 178 T CB 0.894 69.701 68.868 -0.102 0.000 0.960 178 T HN 0.702 nan 8.240 nan 0.000 0.441 179 L N 1.623 122.584 121.223 -0.437 0.000 2.295 179 L HA 0.701 5.041 4.340 -0.000 0.000 0.281 179 L C 0.331 176.989 176.870 -0.353 0.000 1.018 179 L CA -0.931 53.606 54.840 -0.504 0.000 0.841 179 L CB 0.690 42.179 42.059 -0.949 0.000 1.218 179 L HN 0.605 nan 8.230 nan 0.000 0.424 180 T N 2.319 116.744 114.554 -0.215 0.000 2.814 180 T HA 0.616 4.966 4.350 -0.000 0.000 0.297 180 T C 0.046 174.671 174.700 -0.126 0.000 0.956 180 T CA -0.327 61.677 62.100 -0.160 0.000 1.123 180 T CB 1.244 70.047 68.868 -0.108 0.000 0.902 180 T HN 0.637 nan 8.240 nan 0.000 0.528 181 L N 1.757 122.909 121.223 -0.118 0.000 2.161 181 L HA 0.670 5.010 4.340 -0.000 0.000 0.248 181 L C 0.339 177.194 176.870 -0.025 0.000 1.088 181 L CA -1.351 53.459 54.840 -0.051 0.000 0.987 181 L CB 1.910 43.958 42.059 -0.020 0.000 1.563 181 L HN 0.659 nan 8.230 nan 0.000 0.472 182 T N -1.711 112.860 114.554 0.029 0.000 2.940 182 T HA 0.221 4.571 4.350 -0.000 0.000 0.288 182 T C 0.530 175.280 174.700 0.083 0.000 1.045 182 T CA -0.710 61.410 62.100 0.034 0.000 1.018 182 T CB 2.289 71.178 68.868 0.035 0.000 1.151 182 T HN 0.470 nan 8.240 nan 0.000 0.529 183 K N 0.437 120.879 120.400 0.070 0.000 2.009 183 K HA -0.177 4.142 4.320 -0.000 0.000 0.210 183 K C 1.285 177.956 176.600 0.117 0.000 1.049 183 K CA 1.875 58.226 56.287 0.108 0.000 0.929 183 K CB -0.155 32.381 32.500 0.061 0.000 0.714 183 K HN 0.514 nan 8.250 nan 0.000 0.440 184 D N 0.843 121.284 120.400 0.068 0.000 2.095 184 D HA -0.189 4.450 4.640 -0.000 0.000 0.192 184 D C 1.854 178.195 176.300 0.069 0.000 0.990 184 D CA 1.071 55.098 54.000 0.046 0.000 0.836 184 D CB -0.483 40.332 40.800 0.026 0.000 0.979 184 D HN 0.264 nan 8.370 nan 0.000 0.447 185 E N 0.392 120.644 120.200 0.086 0.000 2.119 185 E HA -0.270 4.080 4.350 -0.000 0.000 0.221 185 E C 2.154 178.883 176.600 0.216 0.000 1.062 185 E CA 1.388 57.864 56.400 0.125 0.000 0.894 185 E CB -0.911 28.859 29.700 0.117 0.000 0.785 185 E HN 0.423 nan 8.360 nan 0.000 0.472 186 Y N 2.069 122.422 120.300 0.088 0.000 2.165 186 Y HA -0.193 4.357 4.550 -0.000 0.000 0.286 186 Y C 2.064 178.054 175.900 0.150 0.000 1.155 186 Y CA 1.735 59.913 58.100 0.129 0.000 1.164 186 Y CB -0.134 38.331 38.460 0.009 0.000 0.978 186 Y HN 0.001 nan 8.280 nan 0.000 0.513 187 E N 0.355 120.526 120.200 -0.050 0.000 2.338 187 E HA -0.143 4.207 4.350 -0.000 0.000 0.197 187 E C 1.879 178.387 176.600 -0.152 0.000 1.007 187 E CA 0.759 57.052 56.400 -0.179 0.000 0.849 187 E CB -0.219 29.434 29.700 -0.078 0.000 0.774 187 E HN 0.589 nan 8.360 nan 0.000 0.506 188 R N 0.136 120.548 120.500 -0.146 0.000 2.313 188 R HA 0.048 4.388 4.340 -0.000 0.000 0.199 188 R C 0.232 176.172 176.300 -0.601 0.000 0.958 188 R CA 0.395 56.298 56.100 -0.328 0.000 1.047 188 R CB 0.244 30.326 30.300 -0.363 0.000 0.955 188 R HN 0.135 nan 8.270 nan 0.000 0.481 189 H N -1.287 117.781 119.070 -0.002 0.000 2.930 189 H HA 0.254 4.809 4.556 -0.000 0.000 0.371 189 H C 0.027 175.356 175.328 0.001 0.000 1.169 189 H CA -0.771 55.249 56.048 -0.046 0.000 1.157 189 H CB 1.598 31.266 29.762 -0.157 0.000 1.789 189 H HN -0.036 nan 8.280 nan 0.000 0.547 190 N N 0.258 119.003 118.700 0.075 0.000 2.414 190 N HA -0.053 4.686 4.740 -0.000 0.000 0.189 190 N C 0.551 176.105 175.510 0.073 0.000 1.039 190 N CA 0.092 53.193 53.050 0.084 0.000 0.889 190 N CB 0.438 38.949 38.487 0.041 0.000 1.085 190 N HN 0.234 nan 8.380 nan 0.000 0.442 191 S N -0.040 115.601 115.700 -0.098 0.000 2.548 191 S HA 0.204 4.674 4.470 -0.000 0.000 0.277 191 S C -1.342 172.979 174.600 -0.466 0.000 1.315 191 S CA -0.237 57.856 58.200 -0.177 0.000 1.050 191 S CB 0.003 63.116 63.200 -0.145 0.000 0.918 191 S HN 0.167 nan 8.310 nan 0.000 0.497 192 Y N 2.296 122.352 120.300 -0.407 0.000 2.317 192 Y HA 0.309 4.858 4.550 -0.000 0.000 0.325 192 Y C 0.213 175.938 175.900 -0.293 0.000 1.066 192 Y CA -0.650 57.182 58.100 -0.446 0.000 1.203 192 Y CB 1.821 39.697 38.460 -0.972 0.000 1.127 192 Y HN 0.633 nan 8.280 nan 0.000 0.451 193 T N 0.478 115.058 114.554 0.044 0.000 2.932 193 T HA 0.496 4.846 4.350 -0.000 0.000 0.289 193 T C -1.124 173.569 174.700 -0.013 0.000 1.039 193 T CA -0.737 61.377 62.100 0.023 0.000 1.024 193 T CB 1.916 70.763 68.868 -0.036 0.000 1.090 193 T HN 0.615 nan 8.240 nan 0.000 0.496 194 c N 2.474 120.968 118.600 -0.178 0.000 2.407 194 c HA 0.502 5.072 4.570 -0.000 0.000 0.328 194 c C -0.568 173.341 174.090 -0.302 0.000 1.137 194 c CA -0.447 55.581 56.329 -0.501 0.000 1.390 194 c CB -0.757 41.403 42.510 -0.584 0.000 1.989 194 c HN 0.941 nan 8.230 nan 0.000 0.432 195 E N 3.550 123.577 120.200 -0.287 0.000 2.151 195 E HA 0.625 4.975 4.350 -0.000 0.000 0.275 195 E C -0.518 175.976 176.600 -0.177 0.000 0.936 195 E CA -0.223 56.072 56.400 -0.175 0.000 0.777 195 E CB 1.873 31.501 29.700 -0.120 0.000 1.108 195 E HN 0.794 nan 8.360 nan 0.000 0.401 196 A N 2.394 125.136 122.820 -0.130 0.000 2.318 196 A HA 0.500 4.820 4.320 -0.000 0.000 0.317 196 A C -0.257 177.284 177.584 -0.071 0.000 1.159 196 A CA -0.785 51.181 52.037 -0.118 0.000 0.799 196 A CB 0.866 19.790 19.000 -0.128 0.000 1.194 196 A HN 0.553 nan 8.150 nan 0.000 0.479 197 T N 0.441 114.960 114.554 -0.058 0.000 2.788 197 T HA 0.578 4.928 4.350 -0.000 0.000 0.296 197 T C -0.687 174.021 174.700 0.013 0.000 1.009 197 T CA -0.349 61.737 62.100 -0.023 0.000 0.949 197 T CB 0.528 69.377 68.868 -0.031 0.000 0.946 197 T HN 0.758 nan 8.240 nan 0.000 0.453 198 H N 1.679 120.696 119.070 -0.088 0.000 2.589 198 H HA 0.416 4.972 4.556 -0.000 0.000 0.351 198 H C 1.099 176.412 175.328 -0.025 0.000 1.074 198 H CA -1.039 54.959 56.048 -0.083 0.000 1.203 198 H CB 2.086 31.779 29.762 -0.116 0.000 1.558 198 H HN 0.629 nan 8.280 nan 0.000 0.522 199 K N 2.169 122.227 120.400 -0.570 0.000 2.169 199 K HA -0.333 3.987 4.320 -0.000 0.000 0.213 199 K C 1.602 178.009 176.600 -0.322 0.000 1.050 199 K CA 2.387 58.421 56.287 -0.421 0.000 0.935 199 K CB -0.358 31.895 32.500 -0.412 0.000 0.722 199 K HN 0.741 nan 8.250 nan 0.000 0.468 200 T N -0.559 113.734 114.554 -0.435 0.000 2.635 200 T HA -0.221 4.129 4.350 -0.000 0.000 0.265 200 T C 0.988 175.681 174.700 -0.010 0.000 1.058 200 T CA 2.060 64.139 62.100 -0.035 0.000 1.162 200 T CB -0.192 68.840 68.868 0.272 0.000 0.859 200 T HN 0.457 nan 8.240 nan 0.000 0.449 201 S N -2.546 113.147 115.700 -0.011 0.000 2.811 201 S HA 0.567 5.036 4.470 -0.000 0.000 0.311 201 S C 0.712 175.299 174.600 -0.022 0.000 1.152 201 S CA 0.150 58.347 58.200 -0.004 0.000 0.864 201 S CB 1.532 64.743 63.200 0.019 0.000 1.226 201 S HN 0.259 nan 8.310 nan 0.000 0.541 202 T N 0.456 115.001 114.554 -0.015 0.000 2.971 202 T HA 0.335 4.685 4.350 -0.000 0.000 0.252 202 T C -0.185 174.507 174.700 -0.015 0.000 1.022 202 T CA 0.105 62.193 62.100 -0.020 0.000 0.980 202 T CB -0.204 68.654 68.868 -0.018 0.000 1.044 202 T HN 0.455 nan 8.240 nan 0.000 0.501 203 S N 3.913 119.608 115.700 -0.008 0.000 2.430 203 S HA 0.468 4.937 4.470 -0.000 0.000 0.289 203 S C -2.609 171.986 174.600 -0.008 0.000 1.143 203 S CA -0.973 57.222 58.200 -0.008 0.000 1.067 203 S CB 1.108 64.306 63.200 -0.003 0.000 0.964 203 S HN 0.313 nan 8.310 nan 0.000 0.485 204 P HA 0.065 nan 4.420 nan 0.000 0.262 204 P C -0.417 176.871 177.300 -0.020 0.000 1.182 204 P CA 0.119 63.205 63.100 -0.023 0.000 0.761 204 P CB 0.230 31.909 31.700 -0.036 0.000 0.795 205 I N 2.812 123.371 120.570 -0.019 0.000 2.529 205 I HA 0.190 4.360 4.170 -0.000 0.000 0.284 205 I C 0.240 176.336 176.117 -0.035 0.000 1.082 205 I CA -0.228 61.064 61.300 -0.013 0.000 1.406 205 I CB 0.696 38.696 38.000 -0.000 0.000 1.405 205 I HN 0.038 nan 8.210 nan 0.000 0.548 206 V N 5.875 125.772 119.914 -0.028 0.000 2.962 206 V HA 0.612 4.732 4.120 -0.000 0.000 0.313 206 V C -0.435 175.644 176.094 -0.025 0.000 1.099 206 V CA -0.904 61.371 62.300 -0.041 0.000 0.971 206 V CB 2.319 34.120 31.823 -0.037 0.000 1.028 206 V HN 0.565 nan 8.190 nan 0.000 0.430 207 K N 1.489 121.870 120.400 -0.031 0.000 2.525 207 K HA 0.797 5.117 4.320 -0.000 0.000 0.254 207 K C -0.806 175.810 176.600 0.027 0.000 0.934 207 K CA -0.368 55.921 56.287 0.003 0.000 0.802 207 K CB 2.101 34.603 32.500 0.004 0.000 1.295 207 K HN 0.816 nan 8.250 nan 0.000 0.433 208 S N 1.586 117.325 115.700 0.065 0.000 2.685 208 S HA 0.903 5.372 4.470 -0.000 0.000 0.282 208 S C -1.844 172.871 174.600 0.191 0.000 1.159 208 S CA -0.658 57.583 58.200 0.068 0.000 0.833 208 S CB 0.842 64.049 63.200 0.011 0.000 1.151 208 S HN 0.467 nan 8.310 nan 0.000 0.485 209 F N 0.804 120.840 119.950 0.143 0.000 2.708 209 F HA 0.588 5.115 4.527 -0.000 0.000 0.309 209 F C -1.410 174.503 175.800 0.188 0.000 1.120 209 F CA -0.965 57.116 58.000 0.136 0.000 0.978 209 F CB 0.638 39.709 39.000 0.120 0.000 1.283 209 F HN 0.551 nan 8.300 nan 0.000 0.439 210 N N 2.049 121.016 118.700 0.445 0.000 2.466 210 N HA 0.350 5.090 4.740 -0.000 0.000 0.294 210 N C 0.158 175.949 175.510 0.468 0.000 1.129 210 N CA -0.567 52.686 53.050 0.339 0.000 0.931 210 N CB 2.329 40.922 38.487 0.176 0.000 1.193 210 N HN 1.009 nan 8.380 nan 0.000 0.500 211 R N 1.880 122.595 120.500 0.360 0.000 2.313 211 R HA 0.128 4.468 4.340 -0.000 0.000 0.199 211 R C 0.336 176.710 176.300 0.123 0.000 0.958 211 R CA 0.377 56.634 56.100 0.261 0.000 1.047 211 R CB 0.170 30.528 30.300 0.096 0.000 0.955 211 R HN 0.534 nan 8.270 nan 0.000 0.481 212 N N 0.380 119.148 118.700 0.114 0.000 2.426 212 N HA -0.125 4.615 4.740 -0.000 0.000 0.205 212 N C 1.323 176.870 175.510 0.063 0.000 1.040 212 N CA 0.620 53.709 53.050 0.066 0.000 0.990 212 N CB -0.501 38.015 38.487 0.050 0.000 1.215 212 N HN 0.049 nan 8.380 nan 0.000 0.491 213 E N 1.155 121.395 120.200 0.067 0.000 2.233 213 E HA -0.119 4.231 4.350 -0.000 0.000 0.199 213 E C 0.765 177.397 176.600 0.054 0.000 1.004 213 E CA 0.547 56.980 56.400 0.055 0.000 0.819 213 E CB -0.175 29.560 29.700 0.057 0.000 0.738 213 E HN 0.305 nan 8.360 nan 0.000 0.478 214 C N 0.000 119.344 119.300 0.073 0.000 2.653 214 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 214 C CA 0.000 59.051 59.018 0.054 0.000 1.963 214 C CB 0.000 27.778 27.740 0.064 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568