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 2os3_1_A DATA FIRST_RESID 2 DATA SEQUENCE SAQDKLIKPS HLITMDDIIR EGNPTLRAVA KEVSLPLCDE DILLGEKMMQ DATA SEQUENCE FLKHSQDPVM AEKLGLRAGV GLAAPQIDVS KRIIAVLVPN LPDKEGNPPK DATA SEQUENCE EAYSWQEVLY NPKIVSHSVQ DAALSDGEGC LSVDRVVEGY VVRHARVTVD DATA SEQUENCE YYDKEGQQHR IKLKGYNAIV VQHEIDHING VLFYDRINAK NPFETKEELL DATA SEQUENCE ILDLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.574 174.600 -0.044 0.000 1.055 2 S CA 0.000 58.181 58.200 -0.031 0.000 1.107 2 S CB 0.000 63.185 63.200 -0.025 0.000 0.593 3 A N 0.698 123.491 122.820 -0.045 0.000 1.873 3 A HA -0.052 4.268 4.320 -0.000 0.000 0.215 3 A C 2.192 179.735 177.584 -0.069 0.000 1.186 3 A CA 2.049 54.049 52.037 -0.061 0.000 0.616 3 A CB -1.373 17.596 19.000 -0.053 0.000 0.823 3 A HN 0.937 nan 8.150 nan 0.000 0.442 4 Q N -0.271 119.500 119.800 -0.047 0.000 2.135 4 Q HA -0.266 4.074 4.340 -0.000 0.000 0.204 4 Q C 1.248 177.223 176.000 -0.043 0.000 0.981 4 Q CA 2.051 57.831 55.803 -0.038 0.000 0.856 4 Q CB -0.246 28.481 28.738 -0.019 0.000 0.902 4 Q HN 0.592 nan 8.270 nan 0.000 0.425 5 D N 0.489 120.862 120.400 -0.045 0.000 2.104 5 D HA -0.163 4.477 4.640 -0.000 0.000 0.194 5 D C 1.702 177.958 176.300 -0.073 0.000 0.994 5 D CA 1.470 55.444 54.000 -0.044 0.000 0.830 5 D CB -0.087 40.690 40.800 -0.038 0.000 0.959 5 D HN 0.356 nan 8.370 nan 0.000 0.452 6 K N 0.117 120.448 120.400 -0.116 0.000 2.097 6 K HA -0.022 4.298 4.320 -0.000 0.000 0.205 6 K C 2.323 178.721 176.600 -0.336 0.000 1.050 6 K CA 0.488 56.651 56.287 -0.207 0.000 0.938 6 K CB -0.110 32.249 32.500 -0.236 0.000 0.718 6 K HN 0.159 nan 8.250 nan 0.000 0.442 7 L N 1.186 122.267 121.223 -0.236 0.000 2.093 7 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 7 L C 2.251 179.159 176.870 0.064 0.000 1.085 7 L CA 0.915 55.694 54.840 -0.102 0.000 0.755 7 L CB -0.482 41.566 42.059 -0.018 0.000 0.904 7 L HN 0.253 nan 8.230 nan 0.000 0.435 8 I N -3.609 116.969 120.570 0.014 0.000 3.564 8 I HA 0.015 4.185 4.170 -0.000 0.000 0.294 8 I C 0.489 176.636 176.117 0.050 0.000 1.289 8 I CA -0.081 61.245 61.300 0.043 0.000 1.325 8 I CB -0.393 37.621 38.000 0.024 0.000 1.039 8 I HN -0.052 nan 8.210 nan 0.000 0.474 9 K N 2.801 123.227 120.400 0.043 0.000 2.472 9 K HA 0.062 4.382 4.320 -0.000 0.000 0.280 9 K C -1.421 175.234 176.600 0.093 0.000 1.028 9 K CA -0.986 55.334 56.287 0.055 0.000 1.045 9 K CB 0.550 33.079 32.500 0.047 0.000 0.902 9 K HN -0.009 nan 8.250 nan 0.000 0.478 10 P HA -0.223 nan 4.420 nan 0.000 0.218 10 P C 1.014 178.356 177.300 0.070 0.000 1.154 10 P CA 1.626 64.762 63.100 0.060 0.000 0.872 10 P CB 0.201 31.927 31.700 0.042 0.000 0.790 11 S N -3.142 112.602 115.700 0.074 0.000 2.593 11 S HA -0.017 4.453 4.470 -0.000 0.000 0.217 11 S C 0.624 175.279 174.600 0.091 0.000 0.966 11 S CA -0.224 58.017 58.200 0.068 0.000 0.914 11 S CB -1.204 62.028 63.200 0.053 0.000 0.776 11 S HN 0.196 nan 8.310 nan 0.000 0.523 12 H N 1.269 120.355 119.070 0.026 0.000 2.646 12 H HA 0.577 5.133 4.556 -0.000 0.000 0.325 12 H C -0.680 174.676 175.328 0.046 0.000 1.075 12 H CA -0.486 55.578 56.048 0.026 0.000 1.421 12 H CB 0.426 30.196 29.762 0.014 0.000 1.461 12 H HN 0.237 nan 8.280 nan 0.000 0.525 13 L N 6.804 127.647 121.223 -0.634 0.000 2.313 13 L HA 0.330 4.670 4.340 -0.000 0.000 0.283 13 L C -0.150 176.350 176.870 -0.615 0.000 1.013 13 L CA -0.824 53.779 54.840 -0.396 0.000 0.816 13 L CB 1.494 43.470 42.059 -0.139 0.000 1.236 13 L HN 0.647 nan 8.230 nan 0.000 0.419 14 I N 3.091 123.497 120.570 -0.274 0.000 2.533 14 I HA 0.117 4.287 4.170 -0.000 0.000 0.284 14 I C 0.630 176.726 176.117 -0.035 0.000 1.109 14 I CA 0.432 61.632 61.300 -0.167 0.000 1.412 14 I CB 1.000 38.892 38.000 -0.181 0.000 1.396 14 I HN 0.677 nan 8.210 nan 0.000 0.543 15 T N 2.716 117.235 114.554 -0.058 0.000 2.831 15 T HA 0.334 4.684 4.350 -0.000 0.000 0.287 15 T C 0.863 175.561 174.700 -0.004 0.000 1.070 15 T CA -0.981 61.150 62.100 0.051 0.000 1.010 15 T CB 1.364 70.260 68.868 0.046 0.000 1.264 15 T HN 0.304 nan 8.240 nan 0.000 0.532 16 M N 0.750 120.391 119.600 0.068 0.000 2.426 16 M HA -0.054 4.426 4.480 -0.000 0.000 0.261 16 M C 1.497 177.803 176.300 0.009 0.000 1.068 16 M CA 1.371 56.696 55.300 0.042 0.000 1.066 16 M CB -1.726 30.919 32.600 0.074 0.000 1.399 16 M HN 0.847 nan 8.290 nan 0.000 0.449 17 D N 0.492 120.901 120.400 0.015 0.000 2.312 17 D HA -0.128 4.512 4.640 -0.000 0.000 0.211 17 D C 1.091 177.393 176.300 0.004 0.000 0.964 17 D CA 0.928 54.938 54.000 0.017 0.000 0.877 17 D CB 0.197 41.017 40.800 0.033 0.000 0.924 17 D HN 0.276 nan 8.370 nan 0.000 0.515 18 D N -0.392 119.997 120.400 -0.019 0.000 2.367 18 D HA 0.027 4.667 4.640 -0.000 0.000 0.207 18 D C 0.228 176.477 176.300 -0.086 0.000 1.034 18 D CA -0.025 53.954 54.000 -0.035 0.000 0.861 18 D CB 0.715 41.508 40.800 -0.013 0.000 0.943 18 D HN 0.262 nan 8.370 nan 0.000 0.515 19 I N 3.692 124.203 120.570 -0.098 0.000 2.322 19 I HA 0.157 4.327 4.170 -0.000 0.000 0.292 19 I C 1.047 177.136 176.117 -0.046 0.000 1.060 19 I CA -0.794 60.446 61.300 -0.100 0.000 1.309 19 I CB -0.057 37.885 38.000 -0.096 0.000 1.415 19 I HN -0.089 nan 8.210 nan 0.000 0.492 20 I N 5.449 125.991 120.570 -0.046 0.000 2.836 20 I HA 0.340 4.510 4.170 -0.000 0.000 0.285 20 I C 0.309 176.428 176.117 0.004 0.000 1.174 20 I CA -0.403 60.886 61.300 -0.019 0.000 1.405 20 I CB 0.465 38.452 38.000 -0.022 0.000 1.385 20 I HN 0.409 nan 8.210 nan 0.000 0.594 21 R N 2.859 123.372 120.500 0.022 0.000 2.875 21 R HA 0.396 4.736 4.340 -0.000 0.000 0.251 21 R C -0.612 175.722 176.300 0.057 0.000 1.123 21 R CA -1.177 54.952 56.100 0.048 0.000 1.064 21 R CB 0.241 30.571 30.300 0.050 0.000 1.205 21 R HN 0.669 nan 8.270 nan 0.000 0.503 22 E N 0.349 120.599 120.200 0.083 0.000 2.729 22 E HA 0.061 4.411 4.350 -0.000 0.000 0.246 22 E C 0.427 177.061 176.600 0.056 0.000 0.984 22 E CA 1.460 57.913 56.400 0.089 0.000 0.951 22 E CB 0.083 29.850 29.700 0.112 0.000 0.914 22 E HN 0.792 nan 8.360 nan 0.000 0.509 23 G N 4.170 112.998 108.800 0.047 0.000 3.033 23 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.196 23 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.196 23 G C 0.234 175.147 174.900 0.022 0.000 1.078 23 G CA -0.296 44.822 45.100 0.030 0.000 0.805 23 G HN 0.561 nan 8.290 nan 0.000 0.472 24 N N 2.880 121.593 118.700 0.021 0.000 2.452 24 N HA 0.222 4.962 4.740 -0.000 0.000 0.266 24 N C -0.514 175.004 175.510 0.013 0.000 1.209 24 N CA -0.705 52.353 53.050 0.012 0.000 0.929 24 N CB 1.854 40.346 38.487 0.007 0.000 1.063 24 N HN 0.201 nan 8.380 nan 0.000 0.472 25 P HA -0.098 nan 4.420 nan 0.000 0.221 25 P C 0.864 178.168 177.300 0.006 0.000 1.145 25 P CA 1.102 64.206 63.100 0.007 0.000 0.795 25 P CB 0.173 31.875 31.700 0.004 0.000 0.775 26 T N 0.405 114.960 114.554 0.002 0.000 2.833 26 T HA -0.096 4.254 4.350 -0.000 0.000 0.269 26 T C 1.772 176.475 174.700 0.005 0.000 1.054 26 T CA 0.763 62.862 62.100 -0.001 0.000 1.135 26 T CB -0.589 68.273 68.868 -0.010 0.000 0.869 26 T HN -0.011 nan 8.240 nan 0.000 0.466 27 L N 0.909 122.140 121.223 0.013 0.000 2.131 27 L HA 0.027 4.367 4.340 -0.000 0.000 0.210 27 L C 2.226 179.114 176.870 0.029 0.000 1.092 27 L CA 1.601 56.461 54.840 0.033 0.000 0.759 27 L CB -0.562 41.525 42.059 0.047 0.000 0.903 27 L HN 0.072 nan 8.230 nan 0.000 0.435 28 R N -1.029 119.479 120.500 0.013 0.000 2.334 28 R HA 0.364 4.704 4.340 -0.000 0.000 0.216 28 R C 0.521 176.820 176.300 -0.001 0.000 0.905 28 R CA 0.328 56.429 56.100 0.001 0.000 1.064 28 R CB -0.440 29.861 30.300 0.002 0.000 1.046 28 R HN 0.223 nan 8.270 nan 0.000 0.508 29 A N 0.614 123.436 122.820 0.003 0.000 2.272 29 A HA 0.444 4.764 4.320 -0.000 0.000 0.275 29 A C -0.020 177.566 177.584 0.003 0.000 1.096 29 A CA -0.385 51.653 52.037 0.002 0.000 0.822 29 A CB 0.811 19.812 19.000 0.002 0.000 1.088 29 A HN -0.014 nan 8.150 nan 0.000 0.495 30 V N 1.507 121.423 119.914 0.003 0.000 2.318 30 V HA 0.463 4.583 4.120 -0.000 0.000 0.271 30 V C 0.885 176.984 176.094 0.008 0.000 1.030 30 V CA -0.255 62.049 62.300 0.006 0.000 0.844 30 V CB 0.206 32.032 31.823 0.005 0.000 1.015 30 V HN 1.092 nan 8.190 nan 0.000 0.460 31 A N 6.082 128.908 122.820 0.011 0.000 2.561 31 A HA 0.235 4.555 4.320 -0.000 0.000 0.234 31 A C 0.510 178.102 177.584 0.013 0.000 1.055 31 A CA 0.140 52.183 52.037 0.011 0.000 0.756 31 A CB 0.023 19.030 19.000 0.012 0.000 0.986 31 A HN 0.826 nan 8.150 nan 0.000 0.505 32 K N 2.091 122.498 120.400 0.012 0.000 2.185 32 K HA 0.244 4.563 4.320 -0.000 0.000 0.271 32 K C -0.056 176.556 176.600 0.019 0.000 1.013 32 K CA -0.305 55.989 56.287 0.013 0.000 0.943 32 K CB 0.955 33.460 32.500 0.008 0.000 0.998 32 K HN 0.777 nan 8.250 nan 0.000 0.468 33 E N 1.040 121.251 120.200 0.018 0.000 2.422 33 E HA 0.016 4.366 4.350 -0.000 0.000 0.260 33 E C -0.081 176.532 176.600 0.022 0.000 1.108 33 E CA -0.290 56.124 56.400 0.022 0.000 0.943 33 E CB 0.720 30.425 29.700 0.008 0.000 0.961 33 E HN 0.355 nan 8.360 nan 0.000 0.443 34 V N -0.694 119.242 119.914 0.036 0.000 2.539 34 V HA 0.345 4.465 4.120 -0.000 0.000 0.292 34 V C 0.047 176.131 176.094 -0.017 0.000 1.045 34 V CA -0.822 61.501 62.300 0.038 0.000 0.945 34 V CB 1.763 33.660 31.823 0.122 0.000 0.993 34 V HN 0.521 nan 8.190 nan 0.000 0.464 35 S N 4.933 120.617 115.700 -0.026 0.000 2.579 35 S HA 0.563 5.033 4.470 -0.000 0.000 0.275 35 S C -0.200 174.349 174.600 -0.086 0.000 1.345 35 S CA -0.318 57.851 58.200 -0.053 0.000 1.031 35 S CB 0.331 63.508 63.200 -0.038 0.000 0.892 35 S HN 0.687 nan 8.310 nan 0.000 0.529 36 L N 2.522 123.682 121.223 -0.105 0.000 2.365 36 L HA 0.486 4.826 4.340 -0.000 0.000 0.273 36 L C -2.093 174.729 176.870 -0.079 0.000 1.000 36 L CA -1.940 52.827 54.840 -0.123 0.000 0.819 36 L CB 0.993 42.937 42.059 -0.192 0.000 1.284 36 L HN 0.452 nan 8.230 nan 0.000 0.418 37 P HA 0.267 nan 4.420 nan 0.000 0.272 37 P C -0.702 176.542 177.300 -0.093 0.000 1.230 37 P CA -0.549 62.507 63.100 -0.074 0.000 0.788 37 P CB 0.502 32.173 31.700 -0.049 0.000 0.949 38 L N 1.546 122.689 121.223 -0.132 0.000 2.559 38 L HA 0.041 4.381 4.340 -0.000 0.000 0.274 38 L C 0.913 177.721 176.870 -0.103 0.000 1.205 38 L CA -0.435 54.305 54.840 -0.167 0.000 0.907 38 L CB -0.522 41.345 42.059 -0.320 0.000 1.153 38 L HN 0.613 nan 8.230 nan 0.000 0.490 39 C N 1.476 120.735 119.300 -0.069 0.000 2.520 39 C HA 0.218 4.678 4.460 -0.000 0.000 0.376 39 C C 1.637 176.610 174.990 -0.028 0.000 1.268 39 C CA -0.882 58.113 59.018 -0.039 0.000 2.414 39 C CB 1.012 28.738 27.740 -0.023 0.000 2.521 39 C HN 0.867 nan 8.230 nan 0.000 0.618 40 D N 1.222 121.613 120.400 -0.016 0.000 2.160 40 D HA -0.190 4.450 4.640 -0.000 0.000 0.189 40 D C 1.762 178.069 176.300 0.012 0.000 1.003 40 D CA 2.247 56.245 54.000 -0.003 0.000 0.846 40 D CB -0.352 40.448 40.800 -0.000 0.000 0.949 40 D HN 0.782 nan 8.370 nan 0.000 0.446 41 E N 0.989 121.197 120.200 0.013 0.000 2.086 41 E HA -0.187 4.162 4.350 -0.000 0.000 0.205 41 E C 1.748 178.376 176.600 0.047 0.000 1.027 41 E CA 1.456 57.870 56.400 0.023 0.000 0.830 41 E CB -0.333 29.376 29.700 0.015 0.000 0.751 41 E HN 0.317 nan 8.360 nan 0.000 0.456 42 D N -0.218 120.218 120.400 0.060 0.000 2.117 42 D HA -0.124 4.516 4.640 -0.000 0.000 0.197 42 D C 2.114 178.536 176.300 0.204 0.000 0.987 42 D CA 0.859 54.941 54.000 0.137 0.000 0.829 42 D CB -0.282 40.607 40.800 0.148 0.000 0.961 42 D HN 0.221 nan 8.370 nan 0.000 0.460 43 I N 0.633 121.265 120.570 0.103 0.000 2.226 43 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 43 I C 2.399 178.589 176.117 0.123 0.000 1.100 43 I CA 0.689 62.061 61.300 0.120 0.000 1.374 43 I CB -0.182 37.826 38.000 0.013 0.000 1.057 43 I HN -0.023 nan 8.210 nan 0.000 0.413 44 L N -0.137 121.132 121.223 0.076 0.000 2.083 44 L HA -0.216 4.123 4.340 -0.000 0.000 0.209 44 L C 2.587 179.495 176.870 0.063 0.000 1.083 44 L CA 0.879 55.755 54.840 0.060 0.000 0.752 44 L CB -0.545 41.541 42.059 0.044 0.000 0.899 44 L HN 0.287 nan 8.230 nan 0.000 0.433 45 L N 0.424 121.689 121.223 0.071 0.000 2.017 45 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 45 L C 2.423 179.314 176.870 0.035 0.000 1.073 45 L CA 2.070 56.939 54.840 0.049 0.000 0.745 45 L CB -1.061 41.024 42.059 0.043 0.000 0.894 45 L HN 0.127 nan 8.230 nan 0.000 0.432 46 G N -1.045 107.798 108.800 0.071 0.000 2.446 46 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.217 46 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.217 46 G C 1.405 176.307 174.900 0.005 0.000 1.168 46 G CA 0.937 46.047 45.100 0.017 0.000 0.771 46 G HN 0.557 nan 8.290 nan 0.000 0.551 47 E N 0.270 120.494 120.200 0.039 0.000 2.077 47 E HA -0.106 4.244 4.350 -0.000 0.000 0.193 47 E C 2.537 179.132 176.600 -0.009 0.000 0.989 47 E CA 0.783 57.189 56.400 0.011 0.000 0.800 47 E CB -0.055 29.662 29.700 0.028 0.000 0.746 47 E HN 0.174 nan 8.360 nan 0.000 0.452 48 K N 0.419 120.827 120.400 0.012 0.000 2.147 48 K HA -0.081 4.239 4.320 -0.000 0.000 0.205 48 K C 2.029 178.638 176.600 0.014 0.000 1.049 48 K CA 1.133 57.431 56.287 0.018 0.000 0.936 48 K CB -0.168 32.359 32.500 0.045 0.000 0.722 48 K HN 0.240 nan 8.250 nan 0.000 0.446 49 M N -0.440 119.158 119.600 -0.004 0.000 2.156 49 M HA -0.117 4.363 4.480 -0.000 0.000 0.264 49 M C 2.257 178.560 176.300 0.005 0.000 1.067 49 M CA 1.182 56.487 55.300 0.008 0.000 1.131 49 M CB -0.248 32.323 32.600 -0.049 0.000 1.368 49 M HN -0.004 nan 8.290 nan 0.000 0.416 50 M N 0.759 120.316 119.600 -0.071 0.000 2.117 50 M HA -0.187 4.293 4.480 -0.000 0.000 0.262 50 M C 1.930 178.125 176.300 -0.175 0.000 1.065 50 M CA 1.996 57.213 55.300 -0.138 0.000 1.114 50 M CB -0.433 32.081 32.600 -0.143 0.000 1.361 50 M HN 0.179 nan 8.290 nan 0.000 0.408 51 Q N -1.349 118.350 119.800 -0.168 0.000 2.124 51 Q HA -0.174 4.166 4.340 -0.000 0.000 0.202 51 Q C 1.941 177.653 176.000 -0.480 0.000 0.977 51 Q CA 1.853 57.451 55.803 -0.343 0.000 0.850 51 Q CB -0.513 28.069 28.738 -0.260 0.000 0.901 51 Q HN 0.612 nan 8.270 nan 0.000 0.429 52 F N 1.140 120.910 119.950 -0.301 0.000 2.075 52 F HA -0.206 4.320 4.527 -0.000 0.000 0.297 52 F C 1.635 177.348 175.800 -0.145 0.000 1.113 52 F CA 1.360 59.257 58.000 -0.172 0.000 1.218 52 F CB -0.316 38.628 39.000 -0.092 0.000 0.984 52 F HN -0.037 nan 8.300 nan 0.000 0.472 53 L N 0.284 121.295 121.223 -0.353 0.000 2.012 53 L HA -0.267 4.073 4.340 -0.000 0.000 0.210 53 L C 2.550 179.210 176.870 -0.350 0.000 1.073 53 L CA 1.870 56.455 54.840 -0.425 0.000 0.748 53 L CB -0.831 41.072 42.059 -0.262 0.000 0.891 53 L HN 0.112 nan 8.230 nan 0.000 0.431 54 K N -0.760 119.460 120.400 -0.301 0.000 2.063 54 K HA -0.201 4.119 4.320 -0.000 0.000 0.208 54 K C 1.979 178.532 176.600 -0.079 0.000 1.048 54 K CA 1.657 57.834 56.287 -0.183 0.000 0.928 54 K CB -0.312 32.076 32.500 -0.188 0.000 0.713 54 K HN 0.500 nan 8.250 nan 0.000 0.442 55 H N -0.385 118.595 119.070 -0.149 0.000 2.389 55 H HA -0.077 4.479 4.556 -0.000 0.000 0.299 55 H C 2.481 177.697 175.328 -0.185 0.000 1.081 55 H CA 1.143 57.113 56.048 -0.131 0.000 1.345 55 H CB 0.129 29.831 29.762 -0.099 0.000 1.393 55 H HN 0.264 nan 8.280 nan 0.000 0.520 56 S N 0.665 116.229 115.700 -0.227 0.000 2.423 56 S HA -0.160 4.310 4.470 -0.000 0.000 0.231 56 S C 1.786 176.306 174.600 -0.133 0.000 1.014 56 S CA 0.953 58.992 58.200 -0.269 0.000 0.965 56 S CB -0.012 62.869 63.200 -0.532 0.000 0.785 56 S HN 0.466 nan 8.310 nan 0.000 0.495 57 Q N 0.709 120.453 119.800 -0.093 0.000 2.360 57 Q HA 0.172 4.512 4.340 -0.000 0.000 0.202 57 Q C -0.265 175.743 176.000 0.012 0.000 0.915 57 Q CA 0.072 55.863 55.803 -0.019 0.000 0.943 57 Q CB 0.139 28.899 28.738 0.036 0.000 1.064 57 Q HN 0.528 nan 8.270 nan 0.000 0.511 58 D N 1.596 122.003 120.400 0.011 0.000 2.411 58 D HA 0.047 4.687 4.640 -0.000 0.000 0.225 58 D C -1.620 174.680 176.300 -0.001 0.000 1.156 58 D CA -2.112 51.900 54.000 0.020 0.000 0.874 58 D CB 1.313 42.138 40.800 0.041 0.000 1.034 58 D HN -0.020 nan 8.370 nan 0.000 0.502 59 P HA -0.230 nan 4.420 nan 0.000 0.217 59 P C 1.598 178.892 177.300 -0.010 0.000 1.158 59 P CA 0.856 63.951 63.100 -0.008 0.000 0.887 59 P CB 0.402 32.098 31.700 -0.006 0.000 0.792 60 V N -0.367 119.540 119.914 -0.011 0.000 2.307 60 V HA -0.205 3.915 4.120 -0.000 0.000 0.245 60 V C 2.889 178.968 176.094 -0.024 0.000 1.045 60 V CA 1.730 64.020 62.300 -0.015 0.000 1.024 60 V CB -1.094 30.720 31.823 -0.015 0.000 0.651 60 V HN 0.020 nan 8.190 nan 0.000 0.449 61 M N -0.129 119.453 119.600 -0.030 0.000 2.117 61 M HA -0.133 4.346 4.480 -0.000 0.000 0.262 61 M C 2.391 178.665 176.300 -0.043 0.000 1.065 61 M CA 2.241 57.508 55.300 -0.056 0.000 1.114 61 M CB -1.192 31.365 32.600 -0.072 0.000 1.361 61 M HN 0.417 nan 8.290 nan 0.000 0.408 62 A N -0.419 122.385 122.820 -0.027 0.000 1.902 62 A HA -0.186 4.133 4.320 -0.000 0.000 0.217 62 A C 2.133 179.710 177.584 -0.013 0.000 1.181 62 A CA 1.759 53.782 52.037 -0.023 0.000 0.623 62 A CB -0.679 18.303 19.000 -0.030 0.000 0.818 62 A HN 0.474 nan 8.150 nan 0.000 0.443 63 E N 0.421 120.613 120.200 -0.013 0.000 2.077 63 E HA -0.173 4.176 4.350 -0.000 0.000 0.193 63 E C 1.934 178.529 176.600 -0.009 0.000 0.989 63 E CA 1.414 57.809 56.400 -0.008 0.000 0.800 63 E CB -0.220 29.475 29.700 -0.008 0.000 0.746 63 E HN 0.650 nan 8.360 nan 0.000 0.452 64 K N -0.039 120.350 120.400 -0.018 0.000 2.025 64 K HA -0.046 4.274 4.320 -0.000 0.000 0.207 64 K C 2.301 178.890 176.600 -0.017 0.000 1.049 64 K CA 1.100 57.374 56.287 -0.022 0.000 0.933 64 K CB -0.088 32.390 32.500 -0.036 0.000 0.714 64 K HN 0.161 nan 8.250 nan 0.000 0.438 65 L N -0.300 120.912 121.223 -0.018 0.000 2.492 65 L HA 0.098 4.438 4.340 -0.000 0.000 0.223 65 L C 0.879 177.763 176.870 0.023 0.000 1.132 65 L CA 0.290 55.130 54.840 -0.001 0.000 0.850 65 L CB -0.117 41.943 42.059 0.001 0.000 0.966 65 L HN 0.392 nan 8.230 nan 0.000 0.454 66 G N 1.294 110.105 108.800 0.019 0.000 2.298 66 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.287 66 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.287 66 G C -0.127 174.803 174.900 0.050 0.000 1.075 66 G CA -0.095 45.023 45.100 0.029 0.000 0.960 66 G HN 0.211 nan 8.290 nan 0.000 0.502 67 L N -0.956 120.294 121.223 0.044 0.000 2.352 67 L HA 0.671 5.011 4.340 -0.000 0.000 0.269 67 L C 1.039 177.926 176.870 0.029 0.000 1.034 67 L CA -1.180 53.699 54.840 0.065 0.000 0.806 67 L CB 1.232 43.311 42.059 0.034 0.000 1.244 67 L HN 0.143 nan 8.230 nan 0.000 0.447 68 R N 1.183 121.711 120.500 0.047 0.000 2.265 68 R HA 0.516 4.856 4.340 -0.000 0.000 0.319 68 R C -0.294 175.989 176.300 -0.029 0.000 1.006 68 R CA -0.682 55.433 56.100 0.024 0.000 0.880 68 R CB 1.410 31.745 30.300 0.058 0.000 1.077 68 R HN 0.708 nan 8.270 nan 0.000 0.454 69 A N 2.228 125.024 122.820 -0.039 0.000 2.548 69 A HA 0.362 4.682 4.320 -0.000 0.000 0.247 69 A C 0.389 177.934 177.584 -0.064 0.000 1.067 69 A CA 0.409 52.406 52.037 -0.067 0.000 0.757 69 A CB 0.107 19.089 19.000 -0.031 0.000 0.996 69 A HN 0.828 nan 8.150 nan 0.000 0.504 70 G N -0.049 108.681 108.800 -0.116 0.000 2.563 70 G HA2 0.547 4.507 3.960 -0.000 0.000 0.302 70 G HA3 0.547 4.507 3.960 -0.000 0.000 0.302 70 G C 0.108 174.940 174.900 -0.114 0.000 1.301 70 G CA 0.137 45.184 45.100 -0.088 0.000 0.965 70 G HN 1.616 nan 8.290 nan 0.000 0.480 71 V N -1.058 118.790 119.914 -0.110 0.000 3.319 71 V HA 0.727 4.847 4.120 -0.000 0.000 0.317 71 V C 0.642 176.619 176.094 -0.196 0.000 1.411 71 V CA 0.378 62.585 62.300 -0.156 0.000 1.112 71 V CB -0.068 31.658 31.823 -0.163 0.000 1.031 71 V HN 1.345 nan 8.190 nan 0.000 0.448 72 G N -0.011 108.704 108.800 -0.140 0.000 2.547 72 G HA2 0.627 4.587 3.960 -0.000 0.000 0.291 72 G HA3 0.627 4.587 3.960 -0.000 0.000 0.291 72 G C -2.303 172.585 174.900 -0.020 0.000 1.471 72 G CA -0.424 44.604 45.100 -0.119 0.000 0.798 72 G HN 0.573 nan 8.290 nan 0.000 0.504 73 L N -0.073 121.138 121.223 -0.020 0.000 2.591 73 L HA 0.858 5.198 4.340 -0.000 0.000 0.257 73 L C -0.682 176.154 176.870 -0.058 0.000 0.935 73 L CA -0.204 54.635 54.840 -0.003 0.000 0.873 73 L CB 1.928 44.018 42.059 0.052 0.000 1.397 73 L HN 1.588 nan 8.230 nan 0.000 0.414 74 A N 2.648 125.405 122.820 -0.104 0.000 2.355 74 A HA 0.818 5.138 4.320 -0.000 0.000 0.324 74 A C 0.885 178.390 177.584 -0.132 0.000 1.117 74 A CA -0.050 51.926 52.037 -0.103 0.000 0.785 74 A CB 1.496 20.470 19.000 -0.043 0.000 1.254 74 A HN 1.439 nan 8.150 nan 0.000 0.453 75 A N 2.346 125.104 122.820 -0.103 0.000 1.903 75 A HA -0.089 4.230 4.320 -0.000 0.000 0.219 75 A C -0.363 177.166 177.584 -0.091 0.000 1.191 75 A CA 2.514 54.497 52.037 -0.090 0.000 0.638 75 A CB -1.783 17.180 19.000 -0.062 0.000 0.823 75 A HN 0.599 nan 8.150 nan 0.000 0.451 76 P HA -0.191 nan 4.420 nan 0.000 0.217 76 P C 1.311 178.545 177.300 -0.110 0.000 1.148 76 P CA 1.583 64.639 63.100 -0.073 0.000 0.828 76 P CB -0.151 31.526 31.700 -0.040 0.000 0.783 77 Q N -0.737 118.951 119.800 -0.187 0.000 2.364 77 Q HA -0.069 4.271 4.340 -0.000 0.000 0.207 77 Q C 1.444 177.355 176.000 -0.149 0.000 0.970 77 Q CA 0.805 56.487 55.803 -0.202 0.000 0.888 77 Q CB -0.376 28.185 28.738 -0.294 0.000 0.951 77 Q HN 0.431 nan 8.270 nan 0.000 0.469 78 I N -3.240 117.248 120.570 -0.137 0.000 3.736 78 I HA 0.312 4.482 4.170 -0.000 0.000 0.338 78 I C -0.527 175.541 176.117 -0.082 0.000 1.558 78 I CA -0.303 60.924 61.300 -0.122 0.000 1.147 78 I CB 0.297 38.213 38.000 -0.140 0.000 1.275 78 I HN -0.096 nan 8.210 nan 0.000 0.454 79 D N 1.256 121.614 120.400 -0.071 0.000 2.870 79 D HA -0.157 4.483 4.640 -0.000 0.000 0.228 79 D C -0.731 175.543 176.300 -0.043 0.000 1.147 79 D CA 0.658 54.628 54.000 -0.050 0.000 0.757 79 D CB -0.837 39.937 40.800 -0.043 0.000 1.091 79 D HN 0.287 nan 8.370 nan 0.000 0.429 80 V N 1.122 121.009 119.914 -0.046 0.000 2.325 80 V HA 0.313 4.433 4.120 -0.000 0.000 0.280 80 V C 0.690 176.767 176.094 -0.027 0.000 1.016 80 V CA -0.394 61.886 62.300 -0.033 0.000 0.818 80 V CB 1.583 33.387 31.823 -0.032 0.000 1.019 80 V HN 0.177 nan 8.190 nan 0.000 0.434 81 S N 5.815 121.504 115.700 -0.018 0.000 4.117 81 S HA 0.256 4.726 4.470 -0.000 0.000 0.191 81 S C 0.130 174.728 174.600 -0.002 0.000 1.308 81 S CA -0.029 58.165 58.200 -0.010 0.000 0.906 81 S CB -0.790 62.407 63.200 -0.006 0.000 1.565 81 S HN 0.678 nan 8.310 nan 0.000 0.439 82 K N 1.402 121.801 120.400 -0.003 0.000 2.385 82 K HA 0.386 4.706 4.320 -0.000 0.000 0.248 82 K C -0.381 176.224 176.600 0.007 0.000 0.955 82 K CA -0.944 55.349 56.287 0.011 0.000 0.816 82 K CB 1.456 33.969 32.500 0.022 0.000 1.250 82 K HN 0.198 nan 8.250 nan 0.000 0.434 83 R N 2.260 122.774 120.500 0.024 0.000 4.164 83 R HA 0.244 4.584 4.340 -0.000 0.000 0.195 83 R C -0.405 175.891 176.300 -0.006 0.000 1.712 83 R CA 0.201 56.314 56.100 0.022 0.000 1.457 83 R CB -0.779 29.549 30.300 0.046 0.000 1.387 83 R HN 0.357 nan 8.270 nan 0.000 0.785 84 I N 3.123 123.650 120.570 -0.072 0.000 2.466 84 I HA 0.446 4.616 4.170 -0.000 0.000 0.289 84 I C -0.024 175.971 176.117 -0.204 0.000 1.026 84 I CA -1.112 60.054 61.300 -0.223 0.000 1.078 84 I CB 1.733 39.596 38.000 -0.229 0.000 1.249 84 I HN 0.265 nan 8.210 nan 0.000 0.429 85 I N 2.516 122.932 120.570 -0.256 0.000 2.865 85 I HA 0.983 5.153 4.170 -0.000 0.000 0.302 85 I C -0.871 175.088 176.117 -0.264 0.000 1.140 85 I CA -0.742 60.439 61.300 -0.197 0.000 1.021 85 I CB 2.339 40.263 38.000 -0.127 0.000 1.233 85 I HN 0.555 nan 8.210 nan 0.000 0.427 86 A N 4.575 127.257 122.820 -0.229 0.000 2.355 86 A HA 0.844 5.164 4.320 -0.000 0.000 0.317 86 A C -0.651 176.740 177.584 -0.321 0.000 1.094 86 A CA -0.592 51.279 52.037 -0.276 0.000 0.764 86 A CB 1.698 20.577 19.000 -0.202 0.000 1.230 86 A HN 1.277 nan 8.150 nan 0.000 0.448 87 V N 0.177 119.798 119.914 -0.488 0.000 2.735 87 V HA 0.883 5.003 4.120 -0.000 0.000 0.310 87 V C -1.060 174.689 176.094 -0.575 0.000 1.061 87 V CA -0.792 61.168 62.300 -0.566 0.000 0.913 87 V CB 1.524 32.807 31.823 -0.899 0.000 1.005 87 V HN 1.037 nan 8.190 nan 0.000 0.428 88 L N 5.041 126.000 121.223 -0.440 0.000 2.492 88 L HA 0.576 4.916 4.340 -0.000 0.000 0.259 88 L C -0.799 175.913 176.870 -0.264 0.000 1.229 88 L CA 0.048 54.631 54.840 -0.428 0.000 0.903 88 L CB 1.411 43.194 42.059 -0.461 0.000 1.114 88 L HN 0.674 nan 8.230 nan 0.000 0.494 89 V N 5.546 125.353 119.914 -0.177 0.000 2.385 89 V HA 0.495 4.615 4.120 -0.000 0.000 0.269 89 V C -1.927 174.239 176.094 0.120 0.000 1.043 89 V CA -1.166 61.071 62.300 -0.105 0.000 0.906 89 V CB 0.932 32.667 31.823 -0.147 0.000 0.995 89 V HN 0.525 nan 8.190 nan 0.000 0.467 90 P HA 0.270 nan 4.420 nan 0.000 0.284 90 P C -0.777 176.634 177.300 0.184 0.000 1.258 90 P CA -0.660 62.586 63.100 0.243 0.000 0.824 90 P CB 1.230 33.055 31.700 0.208 0.000 1.038 91 N N 1.510 120.276 118.700 0.111 0.000 2.515 91 N HA 0.306 5.046 4.740 -0.000 0.000 0.279 91 N C 0.135 175.678 175.510 0.054 0.000 1.164 91 N CA -0.319 52.781 53.050 0.084 0.000 0.982 91 N CB 0.682 39.193 38.487 0.041 0.000 1.170 91 N HN 0.387 nan 8.380 nan 0.000 0.474 92 L N 1.432 122.684 121.223 0.047 0.000 2.365 92 L HA 0.522 4.862 4.340 -0.000 0.000 0.267 92 L C -1.974 174.900 176.870 0.006 0.000 1.033 92 L CA -1.828 53.026 54.840 0.024 0.000 0.802 92 L CB 0.958 43.027 42.059 0.017 0.000 1.267 92 L HN 0.219 nan 8.230 nan 0.000 0.457 93 P HA 0.087 nan 4.420 nan 0.000 0.274 93 P C -1.462 175.835 177.300 -0.005 0.000 1.246 93 P CA -0.469 62.626 63.100 -0.007 0.000 0.795 93 P CB 0.370 32.064 31.700 -0.009 0.000 1.006 94 D N -0.170 120.226 120.400 -0.006 0.000 2.433 94 D HA 0.041 4.681 4.640 -0.000 0.000 0.255 94 D C 1.186 177.482 176.300 -0.006 0.000 1.226 94 D CA -0.520 53.476 54.000 -0.005 0.000 1.015 94 D CB 0.284 41.081 40.800 -0.005 0.000 1.091 94 D HN 0.345 nan 8.370 nan 0.000 0.527 95 K N -0.498 119.898 120.400 -0.006 0.000 2.152 95 K HA -0.265 4.055 4.320 -0.000 0.000 0.206 95 K C 1.429 178.025 176.600 -0.007 0.000 1.048 95 K CA 1.475 57.758 56.287 -0.007 0.000 0.933 95 K CB -0.209 32.288 32.500 -0.006 0.000 0.721 95 K HN 0.380 nan 8.250 nan 0.000 0.447 96 E N 0.620 120.817 120.200 -0.006 0.000 2.358 96 E HA -0.041 4.309 4.350 -0.000 0.000 0.195 96 E C 1.065 177.661 176.600 -0.007 0.000 1.010 96 E CA 1.217 57.613 56.400 -0.006 0.000 0.856 96 E CB 0.009 29.706 29.700 -0.006 0.000 0.795 96 E HN 0.603 nan 8.360 nan 0.000 0.504 97 G N -0.151 108.645 108.800 -0.008 0.000 2.184 97 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.206 97 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.206 97 G C -0.069 174.825 174.900 -0.010 0.000 0.995 97 G CA -0.038 45.057 45.100 -0.008 0.000 0.651 97 G HN 0.225 nan 8.290 nan 0.000 0.511 98 N N 2.029 120.723 118.700 -0.010 0.000 2.479 98 N HA 0.366 5.106 4.740 -0.000 0.000 0.257 98 N C -2.537 172.965 175.510 -0.014 0.000 1.232 98 N CA -0.543 52.500 53.050 -0.011 0.000 0.920 98 N CB 0.612 39.093 38.487 -0.010 0.000 1.105 98 N HN 0.166 nan 8.380 nan 0.000 0.444 99 P HA 0.168 nan 4.420 nan 0.000 0.272 99 P C -2.255 175.030 177.300 -0.026 0.000 1.223 99 P CA -0.830 62.255 63.100 -0.025 0.000 0.784 99 P CB -0.040 31.642 31.700 -0.031 0.000 0.923 100 P HA -0.003 nan 4.420 nan 0.000 0.269 100 P C 0.617 177.897 177.300 -0.034 0.000 1.209 100 P CA -0.019 63.065 63.100 -0.026 0.000 0.776 100 P CB 0.840 32.524 31.700 -0.026 0.000 0.876 101 K N 1.195 121.581 120.400 -0.022 0.000 2.103 101 K HA -0.112 4.208 4.320 -0.000 0.000 0.207 101 K C 0.595 177.176 176.600 -0.033 0.000 1.048 101 K CA 1.431 57.705 56.287 -0.022 0.000 0.930 101 K CB 0.077 32.571 32.500 -0.010 0.000 0.716 101 K HN 0.602 nan 8.250 nan 0.000 0.444 102 E N -1.476 118.703 120.200 -0.036 0.000 2.218 102 E HA 0.329 4.679 4.350 -0.000 0.000 0.263 102 E C 0.106 176.640 176.600 -0.110 0.000 0.879 102 E CA -0.234 56.134 56.400 -0.053 0.000 0.762 102 E CB 1.588 31.284 29.700 -0.007 0.000 1.166 102 E HN 0.072 nan 8.360 nan 0.000 0.415 103 A N 4.409 127.085 122.820 -0.239 0.000 1.903 103 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 103 A C 0.137 177.438 177.584 -0.473 0.000 1.191 103 A CA 1.368 53.124 52.037 -0.470 0.000 0.638 103 A CB -0.345 18.154 19.000 -0.835 0.000 0.823 103 A HN 0.631 nan 8.150 nan 0.000 0.451 104 Y N -1.967 118.344 120.300 0.018 0.000 2.409 104 Y HA 0.457 5.007 4.550 -0.000 0.000 0.339 104 Y C 1.464 177.398 175.900 0.056 0.000 1.033 104 Y CA -0.183 57.933 58.100 0.026 0.000 1.094 104 Y CB 1.840 40.303 38.460 0.005 0.000 1.210 104 Y HN 0.066 nan 8.280 nan 0.000 0.456 105 S N 2.346 118.198 115.700 0.253 0.000 2.439 105 S HA 0.001 4.471 4.470 -0.000 0.000 0.224 105 S C -0.675 174.091 174.600 0.277 0.000 1.029 105 S CA 0.377 58.697 58.200 0.200 0.000 0.946 105 S CB 0.140 63.446 63.200 0.176 0.000 0.797 105 S HN 0.660 nan 8.310 nan 0.000 0.504 106 W N 1.594 122.907 121.300 0.021 0.000 3.615 106 W HA 0.518 5.178 4.660 -0.000 0.000 0.319 106 W C -1.712 174.752 176.519 -0.092 0.000 1.172 106 W CA -0.826 56.495 57.345 -0.039 0.000 1.240 106 W CB 0.643 30.056 29.460 -0.078 0.000 1.313 106 W HN 0.120 nan 8.180 nan 0.000 0.487 107 Q N 4.790 124.491 119.800 -0.164 0.000 2.303 107 Q HA 0.528 4.868 4.340 -0.000 0.000 0.267 107 Q C -1.385 174.359 176.000 -0.426 0.000 1.011 107 Q CA -0.287 55.287 55.803 -0.383 0.000 0.740 107 Q CB 2.070 30.664 28.738 -0.240 0.000 1.250 107 Q HN 0.462 nan 8.270 nan 0.000 0.458 108 E N 2.051 121.882 120.200 -0.616 0.000 2.388 108 E HA 0.410 4.760 4.350 -0.000 0.000 0.280 108 E C -2.114 174.239 176.600 -0.412 0.000 1.019 108 E CA -0.524 55.609 56.400 -0.445 0.000 0.806 108 E CB 2.138 31.558 29.700 -0.466 0.000 1.246 108 E HN 0.307 nan 8.360 nan 0.000 0.443 109 V N 3.779 123.567 119.914 -0.210 0.000 2.378 109 V HA 0.500 4.620 4.120 -0.000 0.000 0.288 109 V C -0.803 175.212 176.094 -0.131 0.000 1.016 109 V CA -0.639 61.539 62.300 -0.204 0.000 0.840 109 V CB 0.914 32.686 31.823 -0.085 0.000 0.994 109 V HN 0.535 nan 8.190 nan 0.000 0.431 110 L N 5.856 126.923 121.223 -0.261 0.000 2.307 110 L HA 0.569 4.909 4.340 -0.000 0.000 0.284 110 L C -0.804 176.002 176.870 -0.108 0.000 1.023 110 L CA -0.269 54.524 54.840 -0.078 0.000 0.810 110 L CB 1.182 43.073 42.059 -0.281 0.000 1.231 110 L HN 0.453 nan 8.230 nan 0.000 0.423 111 Y N 2.515 122.981 120.300 0.278 0.000 2.335 111 Y HA 0.354 4.904 4.550 -0.000 0.000 0.338 111 Y C 0.433 176.470 175.900 0.228 0.000 0.977 111 Y CA -0.905 57.315 58.100 0.198 0.000 1.114 111 Y CB 1.218 39.782 38.460 0.174 0.000 1.182 111 Y HN 0.609 nan 8.280 nan 0.000 0.463 112 N N 1.599 120.447 118.700 0.246 0.000 2.705 112 N HA -0.150 4.590 4.740 -0.000 0.000 0.255 112 N C -2.862 172.799 175.510 0.252 0.000 1.008 112 N CA 0.272 53.437 53.050 0.191 0.000 0.742 112 N CB -1.028 37.532 38.487 0.122 0.000 0.906 112 N HN 0.375 nan 8.380 nan 0.000 0.541 113 P HA 0.239 nan 4.420 nan 0.000 0.274 113 P C -0.187 177.225 177.300 0.186 0.000 1.231 113 P CA 0.162 63.412 63.100 0.250 0.000 0.790 113 P CB 1.277 33.071 31.700 0.156 0.000 0.951 114 K N 2.259 122.776 120.400 0.195 0.000 2.543 114 K HA 0.439 4.759 4.320 -0.000 0.000 0.255 114 K C -1.021 175.663 176.600 0.139 0.000 0.934 114 K CA -0.749 55.626 56.287 0.147 0.000 0.810 114 K CB 1.653 34.236 32.500 0.138 0.000 1.315 114 K HN 0.341 nan 8.250 nan 0.000 0.433 115 I N 4.948 125.588 120.570 0.117 0.000 2.337 115 I HA 0.070 4.240 4.170 -0.000 0.000 0.291 115 I C 0.921 177.095 176.117 0.094 0.000 1.046 115 I CA -0.409 60.957 61.300 0.110 0.000 1.324 115 I CB 1.480 39.550 38.000 0.116 0.000 1.409 115 I HN 0.482 nan 8.210 nan 0.000 0.494 116 V N 4.212 124.172 119.914 0.076 0.000 2.825 116 V HA 0.023 4.143 4.120 -0.000 0.000 0.246 116 V C 0.724 176.824 176.094 0.009 0.000 1.068 116 V CA 0.826 63.154 62.300 0.048 0.000 1.088 116 V CB -0.031 31.817 31.823 0.042 0.000 0.733 116 V HN 0.882 nan 8.190 nan 0.000 0.468 117 S N 0.005 115.702 115.700 -0.005 0.000 2.588 117 S HA 0.654 5.124 4.470 -0.000 0.000 0.269 117 S C -1.136 173.406 174.600 -0.096 0.000 1.157 117 S CA -0.770 57.364 58.200 -0.111 0.000 0.824 117 S CB 2.502 65.634 63.200 -0.112 0.000 1.126 117 S HN 0.588 nan 8.310 nan 0.000 0.464 118 H N -1.088 117.884 119.070 -0.164 0.000 2.981 118 H HA 0.673 5.229 4.556 -0.000 0.000 0.327 118 H C -0.715 174.535 175.328 -0.131 0.000 1.342 118 H CA -0.528 55.394 56.048 -0.209 0.000 1.123 118 H CB 0.770 30.197 29.762 -0.559 0.000 1.851 118 H HN 0.921 nan 8.280 nan 0.000 0.531 119 S N -0.114 115.640 115.700 0.091 0.000 2.603 119 S HA 0.175 4.645 4.470 -0.000 0.000 0.268 119 S C 1.109 175.812 174.600 0.172 0.000 1.317 119 S CA -0.270 57.976 58.200 0.077 0.000 1.012 119 S CB 1.370 64.618 63.200 0.079 0.000 0.926 119 S HN 0.437 nan 8.310 nan 0.000 0.539 120 V N 1.119 121.094 119.914 0.101 0.000 2.453 120 V HA -0.069 4.051 4.120 -0.000 0.000 0.247 120 V C 1.424 177.596 176.094 0.131 0.000 1.048 120 V CA 1.374 63.748 62.300 0.122 0.000 1.049 120 V CB -0.936 30.924 31.823 0.061 0.000 0.672 120 V HN 0.803 nan 8.190 nan 0.000 0.457 121 Q N 0.646 120.504 119.800 0.097 0.000 2.392 121 Q HA 0.133 4.472 4.340 -0.000 0.000 0.262 121 Q C -0.731 175.325 176.000 0.093 0.000 1.003 121 Q CA 0.054 55.903 55.803 0.076 0.000 0.888 121 Q CB 0.539 29.306 28.738 0.048 0.000 1.260 121 Q HN 0.422 nan 8.270 nan 0.000 0.435 122 D N -0.246 120.187 120.400 0.054 0.000 2.442 122 D HA 0.724 5.364 4.640 -0.000 0.000 0.254 122 D C -0.978 175.323 176.300 0.003 0.000 1.069 122 D CA -0.453 53.564 54.000 0.028 0.000 1.017 122 D CB 1.596 42.392 40.800 -0.006 0.000 1.172 122 D HN 0.585 nan 8.370 nan 0.000 0.561 123 A N -0.531 122.280 122.820 -0.015 0.000 2.589 123 A HA 0.745 5.064 4.320 -0.000 0.000 0.296 123 A C -1.749 175.809 177.584 -0.042 0.000 1.062 123 A CA -0.453 51.565 52.037 -0.032 0.000 0.686 123 A CB 1.808 20.808 19.000 0.000 0.000 1.282 123 A HN 0.613 nan 8.150 nan 0.000 0.404 124 A N 1.102 123.870 122.820 -0.086 0.000 2.520 124 A HA 0.684 5.004 4.320 -0.000 0.000 0.298 124 A C -0.953 176.596 177.584 -0.058 0.000 1.051 124 A CA -0.515 51.487 52.037 -0.058 0.000 0.690 124 A CB 0.795 19.746 19.000 -0.082 0.000 1.281 124 A HN 1.011 nan 8.150 nan 0.000 0.402 125 L N 2.307 123.547 121.223 0.028 0.000 2.455 125 L HA 0.092 4.432 4.340 -0.000 0.000 0.272 125 L C 1.954 178.894 176.870 0.116 0.000 1.174 125 L CA 0.268 55.125 54.840 0.028 0.000 0.869 125 L CB 1.124 43.200 42.059 0.028 0.000 1.130 125 L HN 1.078 nan 8.230 nan 0.000 0.474 126 S N 0.450 116.204 115.700 0.089 0.000 2.400 126 S HA -0.177 4.293 4.470 -0.000 0.000 0.232 126 S C 0.946 175.737 174.600 0.319 0.000 1.025 126 S CA 1.183 59.523 58.200 0.235 0.000 0.993 126 S CB -0.123 63.146 63.200 0.116 0.000 0.808 126 S HN 0.702 nan 8.310 nan 0.000 0.478 127 D N 1.754 122.262 120.400 0.180 0.000 2.328 127 D HA 0.378 5.018 4.640 -0.000 0.000 0.221 127 D C 1.321 177.724 176.300 0.172 0.000 1.072 127 D CA 0.866 54.957 54.000 0.153 0.000 0.850 127 D CB 0.109 40.945 40.800 0.060 0.000 0.922 127 D HN 0.619 nan 8.370 nan 0.000 0.516 128 G N 0.869 109.801 108.800 0.219 0.000 2.693 128 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.226 128 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.226 128 G C -0.457 174.463 174.900 0.034 0.000 1.354 128 G CA -0.651 44.543 45.100 0.157 0.000 0.873 128 G HN 0.228 nan 8.290 nan 0.000 0.562 129 E N -0.998 119.151 120.200 -0.086 0.000 2.369 129 E HA 0.623 4.973 4.350 -0.000 0.000 0.270 129 E C 0.302 176.508 176.600 -0.656 0.000 0.909 129 E CA -0.415 55.798 56.400 -0.311 0.000 0.775 129 E CB 2.026 31.549 29.700 -0.294 0.000 1.270 129 E HN 0.969 nan 8.360 nan 0.000 0.445 130 G N -0.157 108.331 108.800 -0.521 0.000 2.600 130 G HA2 0.578 4.537 3.960 -0.000 0.000 0.303 130 G HA3 0.578 4.537 3.960 -0.000 0.000 0.303 130 G C -1.481 173.243 174.900 -0.293 0.000 1.253 130 G CA -0.444 44.413 45.100 -0.405 0.000 0.974 130 G HN 0.533 nan 8.290 nan 0.000 0.483 131 C N 2.687 121.992 119.300 0.009 0.000 2.752 131 C HA 0.393 4.853 4.460 -0.000 0.000 0.360 131 C C 1.408 176.531 174.990 0.222 0.000 1.081 131 C CA -0.895 58.263 59.018 0.233 0.000 1.272 131 C CB 0.403 28.461 27.740 0.530 0.000 1.754 131 C HN 0.808 nan 8.230 nan 0.000 0.483 132 L N 3.066 124.396 121.223 0.177 0.000 2.362 132 L HA 0.101 4.440 4.340 -0.000 0.000 0.219 132 L C 1.639 178.592 176.870 0.138 0.000 1.134 132 L CA 1.602 56.529 54.840 0.146 0.000 0.807 132 L CB -1.664 40.483 42.059 0.146 0.000 0.927 132 L HN 0.680 nan 8.230 nan 0.000 0.447 133 S N -0.302 115.497 115.700 0.164 0.000 2.562 133 S HA 0.121 4.591 4.470 -0.000 0.000 0.221 133 S C 0.875 175.580 174.600 0.174 0.000 0.975 133 S CA -0.034 58.247 58.200 0.134 0.000 0.918 133 S CB 0.113 63.384 63.200 0.119 0.000 0.772 133 S HN 0.239 nan 8.310 nan 0.000 0.531 134 V N 3.188 123.245 119.914 0.238 0.000 2.334 134 V HA 0.257 4.377 4.120 -0.000 0.000 0.281 134 V C -0.703 175.513 176.094 0.203 0.000 1.016 134 V CA -0.784 61.672 62.300 0.261 0.000 0.832 134 V CB 1.452 33.536 31.823 0.436 0.000 0.999 134 V HN 0.180 nan 8.190 nan 0.000 0.439 135 D N 7.460 127.945 120.400 0.141 0.000 2.741 135 D HA 0.356 4.996 4.640 -0.000 0.000 0.233 135 D C 0.365 176.721 176.300 0.093 0.000 1.160 135 D CA 0.067 54.130 54.000 0.106 0.000 1.003 135 D CB 0.368 41.213 40.800 0.076 0.000 1.064 135 D HN 0.724 nan 8.370 nan 0.000 0.503 136 R N -2.374 118.197 120.500 0.119 0.000 3.012 136 R HA 0.381 4.721 4.340 -0.000 0.000 0.287 136 R C -1.906 174.481 176.300 0.146 0.000 0.990 136 R CA -0.897 55.262 56.100 0.098 0.000 0.839 136 R CB 0.381 30.716 30.300 0.059 0.000 1.317 136 R HN -0.136 nan 8.270 nan 0.000 0.518 137 V N 1.311 121.297 119.914 0.119 0.000 2.459 137 V HA 0.504 4.624 4.120 -0.000 0.000 0.295 137 V C -0.531 175.654 176.094 0.151 0.000 1.029 137 V CA -0.736 61.657 62.300 0.154 0.000 0.874 137 V CB 1.765 33.653 31.823 0.108 0.000 0.985 137 V HN 0.512 nan 8.190 nan 0.000 0.438 138 V N 5.069 125.133 119.914 0.250 0.000 2.305 138 V HA 0.318 4.438 4.120 -0.000 0.000 0.275 138 V C 0.251 176.469 176.094 0.206 0.000 1.020 138 V CA -0.748 61.663 62.300 0.186 0.000 0.811 138 V CB 1.084 33.003 31.823 0.161 0.000 1.031 138 V HN 1.043 nan 8.190 nan 0.000 0.439 139 E N 3.590 123.855 120.200 0.108 0.000 2.392 139 E HA 0.696 5.045 4.350 -0.000 0.000 0.259 139 E C 0.338 176.809 176.600 -0.215 0.000 1.108 139 E CA 0.070 56.517 56.400 0.078 0.000 0.916 139 E CB 1.509 31.336 29.700 0.210 0.000 0.989 139 E HN 0.949 nan 8.360 nan 0.000 0.432 140 G N 0.532 108.965 108.800 -0.610 0.000 2.340 140 G HA2 -0.062 3.897 3.960 -0.000 0.000 0.527 140 G HA3 -0.062 3.897 3.960 -0.000 0.000 0.527 140 G C -1.570 172.983 174.900 -0.579 0.000 1.381 140 G CA -1.038 43.293 45.100 -1.281 0.000 1.001 140 G HN 0.497 nan 8.290 nan 0.000 0.626 141 Y N -0.162 119.870 120.300 -0.446 0.000 2.393 141 Y HA 0.393 4.943 4.550 -0.000 0.000 0.338 141 Y C 1.067 176.936 175.900 -0.051 0.000 1.029 141 Y CA -0.891 57.144 58.100 -0.108 0.000 1.239 141 Y CB 1.435 39.880 38.460 -0.026 0.000 1.170 141 Y HN 0.306 nan 8.280 nan 0.000 0.515 142 V N 6.027 126.052 119.914 0.185 0.000 2.372 142 V HA 0.047 4.166 4.120 -0.000 0.000 0.261 142 V C 0.010 176.151 176.094 0.079 0.000 1.055 142 V CA -0.701 61.681 62.300 0.137 0.000 0.930 142 V CB 0.403 32.338 31.823 0.187 0.000 1.031 142 V HN 0.472 nan 8.190 nan 0.000 0.479 143 V N 7.580 127.516 119.914 0.037 0.000 2.439 143 V HA 0.358 4.478 4.120 -0.000 0.000 0.271 143 V C 0.574 176.618 176.094 -0.082 0.000 1.040 143 V CA -0.046 62.244 62.300 -0.017 0.000 1.002 143 V CB 0.004 31.814 31.823 -0.022 0.000 1.000 143 V HN 0.837 nan 8.190 nan 0.000 0.477 144 R N 2.649 123.093 120.500 -0.093 0.000 2.905 144 R HA 0.550 4.890 4.340 -0.000 0.000 0.260 144 R C -0.785 175.412 176.300 -0.172 0.000 1.086 144 R CA -1.127 54.873 56.100 -0.167 0.000 0.978 144 R CB 1.323 31.593 30.300 -0.049 0.000 1.215 144 R HN 0.656 nan 8.270 nan 0.000 0.480 145 H N 0.170 119.213 119.070 -0.045 0.000 2.732 145 H HA 0.086 4.642 4.556 -0.000 0.000 0.351 145 H C 0.800 176.134 175.328 0.009 0.000 1.090 145 H CA 0.386 56.412 56.048 -0.038 0.000 1.431 145 H CB 1.469 31.189 29.762 -0.070 0.000 1.447 145 H HN 0.829 nan 8.280 nan 0.000 0.582 146 A N 4.699 127.606 122.820 0.144 0.000 1.898 146 A HA -0.081 4.239 4.320 -0.000 0.000 0.216 146 A C 0.900 178.536 177.584 0.088 0.000 1.181 146 A CA 1.105 53.194 52.037 0.087 0.000 0.620 146 A CB 0.164 19.201 19.000 0.062 0.000 0.819 146 A HN 0.655 nan 8.150 nan 0.000 0.442 147 R N -1.279 119.284 120.500 0.105 0.000 2.686 147 R HA 0.547 4.887 4.340 -0.000 0.000 0.283 147 R C -1.398 174.953 176.300 0.086 0.000 0.978 147 R CA -0.359 55.783 56.100 0.069 0.000 0.897 147 R CB 2.410 32.731 30.300 0.035 0.000 1.192 147 R HN 0.265 nan 8.270 nan 0.000 0.457 148 V N -1.811 118.136 119.914 0.056 0.000 3.078 148 V HA 0.684 4.803 4.120 -0.000 0.000 0.311 148 V C -0.592 175.516 176.094 0.024 0.000 1.138 148 V CA -0.739 61.596 62.300 0.058 0.000 1.007 148 V CB 2.342 34.220 31.823 0.090 0.000 1.045 148 V HN 0.683 nan 8.190 nan 0.000 0.432 149 T N 2.306 116.878 114.554 0.031 0.000 2.786 149 T HA 0.697 5.047 4.350 -0.000 0.000 0.283 149 T C -0.538 174.204 174.700 0.070 0.000 0.992 149 T CA -0.330 61.788 62.100 0.029 0.000 0.954 149 T CB 1.373 70.250 68.868 0.014 0.000 0.934 149 T HN 0.749 nan 8.240 nan 0.000 0.440 150 V N 3.562 123.538 119.914 0.103 0.000 2.555 150 V HA 0.468 4.588 4.120 -0.000 0.000 0.302 150 V C -0.590 175.665 176.094 0.268 0.000 1.038 150 V CA -0.919 61.487 62.300 0.176 0.000 0.887 150 V CB 2.040 33.975 31.823 0.187 0.000 0.991 150 V HN 0.781 nan 8.190 nan 0.000 0.434 151 D N 3.456 124.009 120.400 0.256 0.000 2.217 151 D HA 0.678 5.318 4.640 -0.000 0.000 0.243 151 D C -0.791 175.732 176.300 0.372 0.000 1.054 151 D CA 0.206 54.344 54.000 0.231 0.000 0.838 151 D CB 1.796 42.675 40.800 0.132 0.000 1.162 151 D HN 0.611 nan 8.370 nan 0.000 0.472 152 Y N -0.742 119.651 120.300 0.155 0.000 2.788 152 Y HA 0.597 5.147 4.550 -0.000 0.000 0.335 152 Y C -2.038 173.993 175.900 0.219 0.000 1.287 152 Y CA -1.317 56.942 58.100 0.265 0.000 1.068 152 Y CB 0.879 39.484 38.460 0.242 0.000 1.340 152 Y HN 0.143 nan 8.280 nan 0.000 0.449 153 Y N 1.836 122.263 120.300 0.211 0.000 2.376 153 Y HA 0.375 4.925 4.550 -0.000 0.000 0.340 153 Y C -0.299 175.833 175.900 0.386 0.000 0.965 153 Y CA -1.240 56.924 58.100 0.107 0.000 1.078 153 Y CB 1.360 39.874 38.460 0.091 0.000 1.193 153 Y HN 0.744 nan 8.280 nan 0.000 0.452 154 D N 0.865 121.507 120.400 0.404 0.000 2.414 154 D HA 0.101 4.741 4.640 -0.000 0.000 0.259 154 D C 0.968 177.468 176.300 0.334 0.000 1.269 154 D CA -0.539 53.763 54.000 0.502 0.000 1.028 154 D CB 0.685 41.738 40.800 0.421 0.000 1.093 154 D HN 0.571 nan 8.370 nan 0.000 0.545 155 K N -0.824 119.755 120.400 0.298 0.000 2.209 155 K HA -0.171 4.149 4.320 -0.000 0.000 0.204 155 K C 1.380 177.981 176.600 0.002 0.000 1.048 155 K CA 1.124 57.473 56.287 0.103 0.000 0.940 155 K CB -0.138 32.471 32.500 0.182 0.000 0.729 155 K HN 0.262 nan 8.250 nan 0.000 0.451 156 E N 0.325 120.564 120.200 0.065 0.000 2.285 156 E HA 0.008 4.357 4.350 -0.000 0.000 0.194 156 E C 0.946 177.554 176.600 0.013 0.000 0.997 156 E CA 1.161 57.582 56.400 0.036 0.000 0.845 156 E CB 0.210 29.946 29.700 0.061 0.000 0.782 156 E HN 0.632 nan 8.360 nan 0.000 0.491 157 G N 0.588 109.408 108.800 0.033 0.000 2.144 157 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.218 157 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.218 157 G C 0.093 175.053 174.900 0.099 0.000 0.988 157 G CA 0.224 45.366 45.100 0.069 0.000 0.659 157 G HN 0.328 nan 8.290 nan 0.000 0.522 158 Q N 0.613 120.402 119.800 -0.019 0.000 2.267 158 Q HA 0.522 4.861 4.340 -0.000 0.000 0.255 158 Q C 0.473 176.116 176.000 -0.594 0.000 0.923 158 Q CA -0.554 55.101 55.803 -0.247 0.000 0.925 158 Q CB 0.654 29.238 28.738 -0.257 0.000 1.195 158 Q HN 0.312 nan 8.270 nan 0.000 0.417 159 Q N 3.439 122.737 119.800 -0.837 0.000 2.314 159 Q HA 0.102 4.442 4.340 -0.000 0.000 0.258 159 Q C -1.264 174.134 176.000 -1.003 0.000 0.954 159 Q CA 0.380 55.450 55.803 -1.223 0.000 0.890 159 Q CB 0.597 28.654 28.738 -1.135 0.000 1.210 159 Q HN 0.735 nan 8.270 nan 0.000 0.410 160 H N 2.923 121.554 119.070 -0.733 0.000 2.895 160 H HA 0.460 5.016 4.556 -0.000 0.000 0.373 160 H C -0.835 174.290 175.328 -0.339 0.000 1.174 160 H CA -0.665 55.053 56.048 -0.549 0.000 1.144 160 H CB 1.911 31.217 29.762 -0.760 0.000 1.793 160 H HN 0.551 nan 8.280 nan 0.000 0.551 161 R N 2.719 123.233 120.500 0.023 0.000 2.483 161 R HA 0.477 4.817 4.340 -0.000 0.000 0.303 161 R C -1.156 175.214 176.300 0.116 0.000 0.987 161 R CA -0.501 55.645 56.100 0.077 0.000 0.881 161 R CB 0.695 31.008 30.300 0.022 0.000 1.177 161 R HN 0.665 nan 8.270 nan 0.000 0.451 162 I N -0.097 120.569 120.570 0.160 0.000 2.689 162 I HA 0.544 4.714 4.170 -0.000 0.000 0.299 162 I C -1.072 175.043 176.117 -0.004 0.000 1.059 162 I CA -1.191 60.152 61.300 0.073 0.000 1.055 162 I CB 2.553 40.603 38.000 0.083 0.000 1.243 162 I HN 0.436 nan 8.210 nan 0.000 0.425 163 K N 5.927 126.291 120.400 -0.060 0.000 2.263 163 K HA 0.623 4.943 4.320 -0.000 0.000 0.272 163 K C -1.185 175.325 176.600 -0.149 0.000 1.033 163 K CA -0.479 55.763 56.287 -0.075 0.000 0.884 163 K CB 1.744 34.211 32.500 -0.054 0.000 1.107 163 K HN 0.526 nan 8.250 nan 0.000 0.460 164 L N 3.523 124.655 121.223 -0.151 0.000 2.330 164 L HA 0.551 4.891 4.340 -0.000 0.000 0.271 164 L C -0.038 176.772 176.870 -0.099 0.000 1.013 164 L CA -0.720 53.992 54.840 -0.213 0.000 0.816 164 L CB 1.474 43.361 42.059 -0.287 0.000 1.287 164 L HN 0.637 nan 8.230 nan 0.000 0.435 165 K N 0.128 120.475 120.400 -0.088 0.000 2.507 165 K HA 0.775 5.095 4.320 -0.000 0.000 0.284 165 K C 0.181 176.787 176.600 0.010 0.000 1.038 165 K CA -0.426 55.849 56.287 -0.021 0.000 0.903 165 K CB 1.124 33.612 32.500 -0.020 0.000 1.531 165 K HN 0.610 nan 8.250 nan 0.000 0.430 166 G N 0.668 109.491 108.800 0.039 0.000 2.614 166 G HA2 -0.418 3.542 3.960 -0.000 0.000 0.303 166 G HA3 -0.418 3.542 3.960 -0.000 0.000 0.303 166 G C 0.418 175.413 174.900 0.158 0.000 1.270 166 G CA 0.966 46.112 45.100 0.077 0.000 0.988 166 G HN 0.736 nan 8.290 nan 0.000 0.551 167 Y N 2.689 123.001 120.300 0.020 0.000 2.165 167 Y HA -0.119 4.430 4.550 -0.000 0.000 0.286 167 Y C 3.015 178.961 175.900 0.078 0.000 1.155 167 Y CA 2.414 60.540 58.100 0.042 0.000 1.164 167 Y CB -0.745 37.742 38.460 0.045 0.000 0.978 167 Y HN 0.467 nan 8.280 nan 0.000 0.513 168 N N 0.283 119.052 118.700 0.115 0.000 2.069 168 N HA -0.176 4.564 4.740 -0.000 0.000 0.191 168 N C 2.080 177.640 175.510 0.083 0.000 1.031 168 N CA 1.630 54.721 53.050 0.068 0.000 0.852 168 N CB -0.833 37.556 38.487 -0.162 0.000 1.018 168 N HN 0.416 nan 8.380 nan 0.000 0.423 169 A N 1.732 124.575 122.820 0.039 0.000 1.908 169 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 169 A C 2.185 179.839 177.584 0.116 0.000 1.181 169 A CA 0.982 53.057 52.037 0.063 0.000 0.627 169 A CB -0.493 18.539 19.000 0.054 0.000 0.818 169 A HN 0.125 nan 8.150 nan 0.000 0.445 170 I N -0.020 120.633 120.570 0.139 0.000 2.127 170 I HA -0.204 3.966 4.170 -0.000 0.000 0.241 170 I C 2.561 178.767 176.117 0.149 0.000 1.075 170 I CA 1.405 62.797 61.300 0.154 0.000 1.334 170 I CB -1.508 36.622 38.000 0.217 0.000 1.040 170 I HN 0.158 nan 8.210 nan 0.000 0.405 171 V N 0.485 120.462 119.914 0.105 0.000 2.287 171 V HA -0.244 3.876 4.120 -0.000 0.000 0.248 171 V C 2.656 178.818 176.094 0.112 0.000 1.053 171 V CA 1.637 63.959 62.300 0.037 0.000 1.027 171 V CB -0.768 30.979 31.823 -0.127 0.000 0.646 171 V HN 0.289 nan 8.190 nan 0.000 0.447 172 V N -0.387 119.638 119.914 0.185 0.000 2.392 172 V HA -0.331 3.789 4.120 -0.000 0.000 0.249 172 V C 2.488 178.665 176.094 0.139 0.000 1.059 172 V CA 2.384 64.798 62.300 0.189 0.000 1.051 172 V CB -0.330 31.678 31.823 0.308 0.000 0.658 172 V HN 0.668 nan 8.190 nan 0.000 0.455 173 Q N -1.154 118.727 119.800 0.135 0.000 2.123 173 Q HA -0.235 4.105 4.340 -0.000 0.000 0.199 173 Q C 2.085 178.132 176.000 0.078 0.000 0.966 173 Q CA 1.857 57.718 55.803 0.098 0.000 0.845 173 Q CB -0.282 28.507 28.738 0.084 0.000 0.907 173 Q HN 0.896 nan 8.270 nan 0.000 0.439 174 H N 0.761 119.839 119.070 0.014 0.000 2.353 174 H HA -0.113 4.443 4.556 -0.000 0.000 0.300 174 H C 1.771 177.089 175.328 -0.016 0.000 1.090 174 H CA 1.487 57.524 56.048 -0.018 0.000 1.327 174 H CB 0.438 30.206 29.762 0.011 0.000 1.383 174 H HN 0.100 nan 8.280 nan 0.000 0.508 175 E N 0.486 120.824 120.200 0.230 0.000 2.072 175 E HA -0.097 4.253 4.350 -0.000 0.000 0.190 175 E C 2.531 179.197 176.600 0.110 0.000 0.982 175 E CA 0.858 57.385 56.400 0.212 0.000 0.803 175 E CB -0.184 29.582 29.700 0.111 0.000 0.755 175 E HN 0.604 nan 8.360 nan 0.000 0.453 176 I N 1.645 122.254 120.570 0.065 0.000 2.264 176 I HA -0.262 3.908 4.170 -0.000 0.000 0.248 176 I C 1.776 177.898 176.117 0.009 0.000 1.111 176 I CA 1.069 62.396 61.300 0.046 0.000 1.382 176 I CB -0.207 37.828 38.000 0.058 0.000 1.060 176 I HN -0.036 nan 8.210 nan 0.000 0.418 177 D N -0.005 120.361 120.400 -0.057 0.000 2.149 177 D HA -0.205 4.435 4.640 -0.000 0.000 0.198 177 D C 2.124 178.343 176.300 -0.135 0.000 0.990 177 D CA 1.241 55.156 54.000 -0.142 0.000 0.839 177 D CB -0.320 40.315 40.800 -0.276 0.000 0.948 177 D HN 0.356 nan 8.370 nan 0.000 0.460 178 H N 0.380 119.396 119.070 -0.089 0.000 2.387 178 H HA -0.068 4.487 4.556 -0.000 0.000 0.299 178 H C 2.148 177.448 175.328 -0.046 0.000 1.099 178 H CA 0.984 56.989 56.048 -0.072 0.000 1.315 178 H CB -0.233 29.504 29.762 -0.042 0.000 1.380 178 H HN 0.357 nan 8.280 nan 0.000 0.513 179 I N -1.857 118.769 120.570 0.093 0.000 3.444 179 I HA -0.007 4.163 4.170 -0.000 0.000 0.287 179 I C 0.482 176.614 176.117 0.026 0.000 1.302 179 I CA 0.815 62.144 61.300 0.048 0.000 1.368 179 I CB -0.000 38.022 38.000 0.037 0.000 1.048 179 I HN -0.082 nan 8.210 nan 0.000 0.487 180 N N 1.503 120.210 118.700 0.011 0.000 2.187 180 N HA 0.189 4.929 4.740 -0.000 0.000 0.212 180 N C 1.201 176.699 175.510 -0.019 0.000 1.152 180 N CA 0.805 53.852 53.050 -0.004 0.000 0.872 180 N CB 1.205 39.685 38.487 -0.011 0.000 1.025 180 N HN 0.548 nan 8.380 nan 0.000 0.514 181 G N 0.316 109.108 108.800 -0.014 0.000 2.147 181 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.244 181 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.244 181 G C -0.255 174.599 174.900 -0.078 0.000 1.005 181 G CA 0.230 45.315 45.100 -0.025 0.000 0.713 181 G HN 0.162 nan 8.290 nan 0.000 0.515 182 V N 1.385 121.222 119.914 -0.129 0.000 2.435 182 V HA 0.660 4.780 4.120 -0.000 0.000 0.290 182 V C 0.759 176.630 176.094 -0.372 0.000 1.030 182 V CA -0.759 61.411 62.300 -0.218 0.000 0.881 182 V CB 1.742 33.450 31.823 -0.191 0.000 0.983 182 V HN 0.307 nan 8.190 nan 0.000 0.445 183 L N 4.123 125.055 121.223 -0.485 0.000 2.344 183 L HA 0.430 4.770 4.340 -0.000 0.000 0.272 183 L C 1.374 177.812 176.870 -0.720 0.000 1.035 183 L CA -0.644 53.784 54.840 -0.687 0.000 0.807 183 L CB 1.451 42.937 42.059 -0.955 0.000 1.237 183 L HN 0.813 nan 8.230 nan 0.000 0.442 184 F N 1.377 120.984 119.950 -0.572 0.000 2.120 184 F HA -0.323 4.204 4.527 -0.000 0.000 0.300 184 F C 2.191 177.871 175.800 -0.199 0.000 1.095 184 F CA 1.352 59.159 58.000 -0.321 0.000 1.249 184 F CB -1.137 37.801 39.000 -0.103 0.000 0.995 184 F HN 0.531 nan 8.300 nan 0.000 0.480 185 Y N 0.138 119.829 120.300 -1.016 0.000 2.483 185 Y HA -0.009 4.541 4.550 -0.000 0.000 0.291 185 Y C 1.427 177.157 175.900 -0.283 0.000 1.143 185 Y CA 0.489 58.226 58.100 -0.604 0.000 1.289 185 Y CB -1.880 36.148 38.460 -0.719 0.000 0.983 185 Y HN 0.081 nan 8.280 nan 0.000 0.556 186 D N 0.954 121.182 120.400 -0.288 0.000 2.310 186 D HA -0.093 4.547 4.640 -0.000 0.000 0.212 186 D C 1.357 177.609 176.300 -0.080 0.000 0.965 186 D CA 1.043 54.967 54.000 -0.127 0.000 0.879 186 D CB -0.173 40.495 40.800 -0.221 0.000 0.921 186 D HN 0.506 nan 8.370 nan 0.000 0.510 187 R N -0.212 120.241 120.500 -0.078 0.000 2.507 187 R HA 0.325 4.664 4.340 -0.000 0.000 0.298 187 R C 0.124 176.422 176.300 -0.003 0.000 0.999 187 R CA -0.130 55.945 56.100 -0.042 0.000 1.082 187 R CB 0.874 31.145 30.300 -0.048 0.000 1.246 187 R HN 0.109 nan 8.270 nan 0.000 0.553 188 I N 1.146 121.718 120.570 0.004 0.000 2.336 188 I HA 0.074 4.244 4.170 -0.000 0.000 0.292 188 I C 0.110 176.210 176.117 -0.029 0.000 0.991 188 I CA -0.660 60.635 61.300 -0.008 0.000 1.227 188 I CB 1.597 39.593 38.000 -0.007 0.000 1.366 188 I HN 0.101 nan 8.210 nan 0.000 0.466 189 N N 5.125 123.803 118.700 -0.037 0.000 2.400 189 N HA 0.070 4.810 4.740 -0.000 0.000 0.278 189 N C 1.187 176.668 175.510 -0.048 0.000 1.247 189 N CA -0.015 53.017 53.050 -0.030 0.000 0.970 189 N CB 0.821 39.301 38.487 -0.013 0.000 1.312 189 N HN 0.833 nan 8.380 nan 0.000 0.488 190 A N 4.487 127.283 122.820 -0.039 0.000 1.948 190 A HA -0.200 4.120 4.320 -0.000 0.000 0.220 190 A C 1.956 179.519 177.584 -0.035 0.000 1.177 190 A CA 1.349 53.360 52.037 -0.044 0.000 0.636 190 A CB -0.170 18.807 19.000 -0.038 0.000 0.815 190 A HN 0.754 nan 8.150 nan 0.000 0.449 191 K N -1.610 118.777 120.400 -0.022 0.000 2.366 191 K HA -0.025 4.295 4.320 -0.000 0.000 0.198 191 K C 0.093 176.690 176.600 -0.005 0.000 1.044 191 K CA 0.804 57.084 56.287 -0.011 0.000 0.973 191 K CB 0.067 32.565 32.500 -0.005 0.000 0.767 191 K HN 0.423 nan 8.250 nan 0.000 0.475 192 N N -0.387 118.305 118.700 -0.012 0.000 2.884 192 N HA 0.068 4.808 4.740 -0.000 0.000 0.211 192 N C -2.410 173.075 175.510 -0.043 0.000 1.442 192 N CA -1.298 51.752 53.050 0.001 0.000 0.757 192 N CB 0.888 39.390 38.487 0.025 0.000 1.461 192 N HN -0.235 nan 8.380 nan 0.000 0.557 193 P HA -0.153 nan 4.420 nan 0.000 0.218 193 P C 0.342 177.271 177.300 -0.618 0.000 1.152 193 P CA 1.390 64.278 63.100 -0.352 0.000 0.857 193 P CB -0.016 31.433 31.700 -0.419 0.000 0.787 194 F N -0.295 119.536 119.950 -0.198 0.000 2.837 194 F HA 0.245 4.772 4.527 -0.000 0.000 0.298 194 F C 1.159 176.954 175.800 -0.008 0.000 1.161 194 F CA -0.860 56.895 58.000 -0.408 0.000 1.353 194 F CB -0.279 38.406 39.000 -0.526 0.000 0.951 194 F HN -0.113 nan 8.300 nan 0.000 0.508 195 E N 1.994 122.292 120.200 0.164 0.000 2.414 195 E HA 0.142 4.492 4.350 -0.000 0.000 0.263 195 E C 0.019 176.780 176.600 0.269 0.000 1.000 195 E CA 0.117 56.624 56.400 0.180 0.000 0.914 195 E CB 0.806 30.567 29.700 0.102 0.000 0.948 195 E HN 0.280 nan 8.360 nan 0.000 0.444 196 T N 1.662 116.336 114.554 0.200 0.000 2.916 196 T HA 0.675 5.024 4.350 -0.000 0.000 0.292 196 T C -0.692 174.059 174.700 0.086 0.000 1.064 196 T CA -1.038 61.156 62.100 0.156 0.000 1.011 196 T CB 1.797 70.762 68.868 0.161 0.000 1.152 196 T HN 0.487 nan 8.240 nan 0.000 0.510 197 K N 0.231 120.663 120.400 0.052 0.000 2.568 197 K HA 0.265 4.585 4.320 -0.000 0.000 0.273 197 K C 0.713 177.326 176.600 0.021 0.000 0.951 197 K CA -0.798 55.511 56.287 0.036 0.000 0.854 197 K CB 2.609 35.130 32.500 0.034 0.000 1.424 197 K HN 0.851 nan 8.250 nan 0.000 0.427 198 E N 1.910 122.122 120.200 0.020 0.000 2.130 198 E HA -0.255 4.095 4.350 -0.000 0.000 0.196 198 E C 0.793 177.398 176.600 0.009 0.000 0.998 198 E CA 2.044 58.452 56.400 0.013 0.000 0.806 198 E CB 0.262 29.971 29.700 0.015 0.000 0.738 198 E HN 0.603 nan 8.360 nan 0.000 0.459 199 E N 0.194 120.403 120.200 0.014 0.000 2.478 199 E HA -0.116 4.234 4.350 -0.000 0.000 0.198 199 E C 0.403 177.008 176.600 0.008 0.000 1.046 199 E CA 0.017 56.427 56.400 0.017 0.000 0.870 199 E CB -0.094 29.622 29.700 0.027 0.000 0.818 199 E HN 0.095 nan 8.360 nan 0.000 0.527 200 L N 2.380 123.600 121.223 -0.006 0.000 2.272 200 L HA 0.281 4.621 4.340 -0.000 0.000 0.284 200 L C -0.785 176.047 176.870 -0.064 0.000 1.045 200 L CA -0.606 54.213 54.840 -0.035 0.000 0.842 200 L CB 0.798 42.832 42.059 -0.043 0.000 1.224 200 L HN 0.036 nan 8.230 nan 0.000 0.430 201 L N 5.472 126.661 121.223 -0.058 0.000 2.380 201 L HA 0.338 4.677 4.340 -0.000 0.000 0.273 201 L C -0.226 176.572 176.870 -0.119 0.000 1.138 201 L CA -0.297 54.504 54.840 -0.065 0.000 0.832 201 L CB 0.799 42.838 42.059 -0.033 0.000 1.124 201 L HN 0.422 nan 8.230 nan 0.000 0.454 202 I N 4.746 125.240 120.570 -0.127 0.000 2.362 202 I HA 0.339 4.508 4.170 -0.000 0.000 0.289 202 I C -0.034 176.027 176.117 -0.094 0.000 0.994 202 I CA -0.382 60.814 61.300 -0.174 0.000 1.158 202 I CB 1.485 39.367 38.000 -0.197 0.000 1.315 202 I HN 0.426 nan 8.210 nan 0.000 0.451 203 L N 5.346 126.520 121.223 -0.082 0.000 2.275 203 L HA 0.450 4.790 4.340 -0.000 0.000 0.288 203 L C -0.103 176.728 176.870 -0.065 0.000 1.046 203 L CA -0.491 54.312 54.840 -0.061 0.000 0.805 203 L CB 1.207 43.233 42.059 -0.055 0.000 1.193 203 L HN 0.431 nan 8.230 nan 0.000 0.426 204 D N 3.696 124.059 120.400 -0.062 0.000 2.303 204 D HA 0.284 4.924 4.640 -0.000 0.000 0.236 204 D C 0.744 176.987 176.300 -0.094 0.000 1.068 204 D CA -0.301 53.662 54.000 -0.061 0.000 0.830 204 D CB 2.739 43.516 40.800 -0.037 0.000 1.109 204 D HN 0.468 nan 8.370 nan 0.000 0.496 205 L N 1.595 122.738 121.223 -0.134 0.000 2.298 205 L HA 0.055 4.394 4.340 -0.000 0.000 0.209 205 L C 0.528 177.341 176.870 -0.096 0.000 1.084 205 L CA 0.371 55.108 54.840 -0.171 0.000 0.816 205 L CB 0.082 41.957 42.059 -0.307 0.000 0.967 205 L HN 0.384 nan 8.230 nan 0.000 0.460 206 E N 0.000 120.157 120.200 -0.071 0.000 2.725 206 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 206 E CA 0.000 56.374 56.400 -0.043 0.000 0.976 206 E CB 0.000 29.680 29.700 -0.034 0.000 0.812 206 E HN 0.000 nan 8.360 nan 0.000 0.440