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 1ztd_1_A DATA FIRST_RESID 1 DATA SEQUENCE SEIDKGLAKF GDSLINFLYS LALTEFLGKP TGDRVPNASL AIALELTGLS DATA SEQUENCE KNLRRVDKHA KGDYAEALIA KAWLMGLISE REAVEIIKKN LYPEVLDFSK DATA SEQUENCE KKEAIGRALA PLLVIISERL YSSQV 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.632 174.600 0.053 0.000 1.055 1 S CA 0.000 58.227 58.200 0.045 0.000 1.107 1 S CB 0.000 63.226 63.200 0.043 0.000 0.593 2 E N 2.185 122.435 120.200 0.084 0.000 2.558 2 E HA 0.320 4.669 4.350 -0.002 0.000 0.205 2 E C -0.505 176.120 176.600 0.041 0.000 1.006 2 E CA 0.076 56.524 56.400 0.081 0.000 0.961 2 E CB 0.424 30.215 29.700 0.150 0.000 1.044 2 E HN 0.519 nan 8.360 nan 0.000 0.465 3 I N 1.702 122.298 120.570 0.043 0.000 2.330 3 I HA 0.152 4.321 4.170 -0.002 0.000 0.289 3 I C -0.243 175.870 176.117 -0.006 0.000 1.001 3 I CA -0.894 60.408 61.300 0.002 0.000 1.193 3 I CB 1.123 39.155 38.000 0.053 0.000 1.345 3 I HN -0.149 nan 8.210 nan 0.000 0.461 4 D N 7.307 127.688 120.400 -0.032 0.000 2.336 4 D HA 0.074 4.713 4.640 -0.002 0.000 0.249 4 D C 1.131 177.429 176.300 -0.003 0.000 1.213 4 D CA -0.103 53.886 54.000 -0.017 0.000 0.870 4 D CB 1.021 41.804 40.800 -0.029 0.000 1.076 4 D HN 0.301 nan 8.370 nan 0.000 0.483 5 K N 2.742 123.147 120.400 0.008 0.000 2.113 5 K HA -0.133 4.186 4.320 -0.002 0.000 0.208 5 K C 1.815 178.431 176.600 0.026 0.000 1.047 5 K CA 1.224 57.522 56.287 0.018 0.000 0.928 5 K CB -0.459 32.052 32.500 0.018 0.000 0.716 5 K HN 0.553 nan 8.250 nan 0.000 0.446 6 G N 1.407 110.221 108.800 0.023 0.000 2.402 6 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.216 6 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.216 6 G C 1.565 176.504 174.900 0.066 0.000 1.162 6 G CA 0.332 45.455 45.100 0.038 0.000 0.777 6 G HN 0.081 nan 8.290 nan 0.000 0.539 7 L N 1.403 122.649 121.223 0.038 0.000 2.046 7 L HA 0.057 4.396 4.340 -0.002 0.000 0.208 7 L C 3.262 180.188 176.870 0.094 0.000 1.077 7 L CA 1.731 56.605 54.840 0.057 0.000 0.747 7 L CB -0.811 41.246 42.059 -0.003 0.000 0.896 7 L HN 0.281 nan 8.230 nan 0.000 0.432 8 A N -0.912 121.937 122.820 0.048 0.000 1.902 8 A HA -0.229 4.090 4.320 -0.002 0.000 0.217 8 A C 2.376 179.989 177.584 0.050 0.000 1.181 8 A CA 1.735 53.796 52.037 0.039 0.000 0.623 8 A CB -0.404 18.610 19.000 0.023 0.000 0.818 8 A HN 0.360 nan 8.150 nan 0.000 0.443 9 K N -1.642 118.795 120.400 0.062 0.000 2.097 9 K HA -0.071 4.248 4.320 -0.002 0.000 0.205 9 K C 1.712 178.344 176.600 0.052 0.000 1.050 9 K CA 1.505 57.821 56.287 0.048 0.000 0.938 9 K CB -0.292 32.239 32.500 0.053 0.000 0.718 9 K HN 0.520 nan 8.250 nan 0.000 0.442 10 F N 0.901 120.837 119.950 -0.024 0.000 2.146 10 F HA -0.059 4.466 4.527 -0.003 0.000 0.298 10 F C 2.054 177.822 175.800 -0.054 0.000 1.096 10 F CA 1.609 59.589 58.000 -0.034 0.000 1.275 10 F CB -0.495 38.497 39.000 -0.013 0.000 1.008 10 F HN 0.010 nan 8.300 nan 0.000 0.480 11 G N -0.430 108.426 108.800 0.094 0.000 2.422 11 G HA2 -0.359 3.599 3.960 -0.002 0.000 0.218 11 G HA3 -0.359 3.599 3.960 -0.002 0.000 0.218 11 G C 1.256 176.095 174.900 -0.102 0.000 1.146 11 G CA 1.127 46.227 45.100 -0.000 0.000 0.769 11 G HN 0.460 nan 8.290 nan 0.000 0.547 12 D N 1.224 121.576 120.400 -0.080 0.000 2.104 12 D HA -0.180 4.459 4.640 -0.002 0.000 0.194 12 D C 2.737 178.961 176.300 -0.128 0.000 0.994 12 D CA 2.109 56.061 54.000 -0.080 0.000 0.830 12 D CB -0.403 40.368 40.800 -0.049 0.000 0.959 12 D HN 0.343 nan 8.370 nan 0.000 0.452 13 S N -0.495 115.082 115.700 -0.206 0.000 2.383 13 S HA -0.157 4.312 4.470 -0.002 0.000 0.227 13 S C 2.067 176.497 174.600 -0.283 0.000 1.026 13 S CA 0.989 59.042 58.200 -0.244 0.000 0.981 13 S CB -0.700 62.304 63.200 -0.325 0.000 0.818 13 S HN 0.336 nan 8.310 nan 0.000 0.472 14 L N 0.978 121.944 121.223 -0.429 0.000 2.027 14 L HA 0.226 4.565 4.340 -0.002 0.000 0.206 14 L C 2.227 178.998 176.870 -0.165 0.000 1.074 14 L CA 1.509 56.106 54.840 -0.405 0.000 0.745 14 L CB -0.876 40.837 42.059 -0.578 0.000 0.898 14 L HN 0.369 nan 8.230 nan 0.000 0.433 15 I N -0.054 120.443 120.570 -0.122 0.000 2.493 15 I HA -0.220 3.949 4.170 -0.002 0.000 0.254 15 I C 2.147 178.267 176.117 0.004 0.000 1.160 15 I CA 1.200 62.471 61.300 -0.048 0.000 1.445 15 I CB -0.659 37.316 38.000 -0.042 0.000 1.086 15 I HN 0.381 nan 8.210 nan 0.000 0.433 16 N N -0.276 118.425 118.700 0.003 0.000 2.216 16 N HA -0.189 4.550 4.740 -0.002 0.000 0.183 16 N C 1.940 177.508 175.510 0.096 0.000 1.017 16 N CA 1.383 54.468 53.050 0.058 0.000 0.861 16 N CB -0.312 38.192 38.487 0.028 0.000 0.986 16 N HN 0.473 nan 8.380 nan 0.000 0.428 17 F N 1.928 121.825 119.950 -0.090 0.000 2.113 17 F HA -0.050 4.475 4.527 -0.004 0.000 0.297 17 F C 2.140 177.892 175.800 -0.079 0.000 1.103 17 F CA 0.931 58.872 58.000 -0.099 0.000 1.248 17 F CB -0.193 38.708 39.000 -0.165 0.000 0.999 17 F HN -0.108 nan 8.300 nan 0.000 0.475 18 L N -0.653 120.434 121.223 -0.227 0.000 2.042 18 L HA -0.252 4.087 4.340 -0.002 0.000 0.210 18 L C 2.402 179.142 176.870 -0.217 0.000 1.076 18 L CA 1.730 56.387 54.840 -0.304 0.000 0.749 18 L CB -1.177 40.812 42.059 -0.116 0.000 0.893 18 L HN 0.282 nan 8.230 nan 0.000 0.432 19 Y N 0.644 120.836 120.300 -0.180 0.000 2.181 19 Y HA -0.229 4.319 4.550 -0.003 0.000 0.288 19 Y C 2.771 178.587 175.900 -0.140 0.000 1.146 19 Y CA 1.647 59.663 58.100 -0.141 0.000 1.164 19 Y CB -0.211 38.190 38.460 -0.098 0.000 0.982 19 Y HN 0.042 nan 8.280 nan 0.000 0.515 20 S N 0.097 115.666 115.700 -0.218 0.000 2.423 20 S HA -0.130 4.339 4.470 -0.002 0.000 0.231 20 S C 1.815 176.234 174.600 -0.303 0.000 1.014 20 S CA 1.194 59.246 58.200 -0.247 0.000 0.965 20 S CB -0.519 62.640 63.200 -0.068 0.000 0.785 20 S HN 0.423 nan 8.310 nan 0.000 0.495 21 L N 1.711 122.696 121.223 -0.396 0.000 2.131 21 L HA 0.211 4.550 4.340 -0.002 0.000 0.206 21 L C 2.264 178.970 176.870 -0.273 0.000 1.087 21 L CA 1.457 56.073 54.840 -0.374 0.000 0.767 21 L CB -1.079 40.621 42.059 -0.598 0.000 0.917 21 L HN 0.221 nan 8.230 nan 0.000 0.441 22 A N -0.765 121.871 122.820 -0.307 0.000 1.898 22 A HA -0.157 4.162 4.320 -0.002 0.000 0.216 22 A C 2.195 179.645 177.584 -0.223 0.000 1.181 22 A CA 1.701 53.594 52.037 -0.241 0.000 0.620 22 A CB -0.869 17.978 19.000 -0.256 0.000 0.819 22 A HN 0.428 nan 8.150 nan 0.000 0.442 23 L N -0.345 120.647 121.223 -0.385 0.000 2.093 23 L HA -0.083 4.256 4.340 -0.002 0.000 0.208 23 L C 2.442 179.267 176.870 -0.075 0.000 1.085 23 L CA 2.647 57.326 54.840 -0.267 0.000 0.755 23 L CB -0.985 40.795 42.059 -0.466 0.000 0.904 23 L HN 0.349 nan 8.230 nan 0.000 0.435 24 T N -0.365 114.119 114.554 -0.118 0.000 2.708 24 T HA -0.181 4.168 4.350 -0.002 0.000 0.266 24 T C 1.666 176.346 174.700 -0.033 0.000 1.037 24 T CA 1.864 63.924 62.100 -0.065 0.000 1.146 24 T CB -0.172 68.649 68.868 -0.079 0.000 0.865 24 T HN 0.494 nan 8.240 nan 0.000 0.435 25 E N 0.063 120.244 120.200 -0.031 0.000 2.106 25 E HA -0.052 4.297 4.350 -0.002 0.000 0.192 25 E C 1.915 178.539 176.600 0.040 0.000 0.984 25 E CA 0.721 57.118 56.400 -0.004 0.000 0.806 25 E CB -0.280 29.414 29.700 -0.010 0.000 0.750 25 E HN 0.516 nan 8.360 nan 0.000 0.458 26 F N 1.349 121.246 119.950 -0.088 0.000 2.134 26 F HA -0.155 4.370 4.527 -0.002 0.000 0.299 26 F C 1.859 177.633 175.800 -0.044 0.000 1.097 26 F CA 1.174 59.135 58.000 -0.065 0.000 1.264 26 F CB 0.176 39.126 39.000 -0.084 0.000 1.001 26 F HN -0.088 nan 8.300 nan 0.000 0.479 27 L N -0.506 120.676 121.223 -0.068 0.000 2.529 27 L HA 0.243 4.582 4.340 -0.002 0.000 0.223 27 L C 1.674 178.479 176.870 -0.107 0.000 1.113 27 L CA 0.588 55.346 54.840 -0.136 0.000 0.861 27 L CB -0.733 41.308 42.059 -0.029 0.000 1.012 27 L HN 0.373 nan 8.230 nan 0.000 0.461 28 G N 1.855 110.609 108.800 -0.077 0.000 2.160 28 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.251 28 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.251 28 G C 0.102 174.978 174.900 -0.041 0.000 1.008 28 G CA 0.718 45.783 45.100 -0.058 0.000 0.724 28 G HN 0.549 nan 8.290 nan 0.000 0.514 29 K N -1.150 119.230 120.400 -0.033 0.000 2.569 29 K HA 0.548 4.867 4.320 -0.002 0.000 0.259 29 K C -3.256 173.332 176.600 -0.019 0.000 0.932 29 K CA -2.084 54.190 56.287 -0.023 0.000 0.833 29 K CB 2.399 34.886 32.500 -0.021 0.000 1.340 29 K HN -0.035 nan 8.250 nan 0.000 0.429 30 P HA -0.079 nan 4.420 nan 0.000 0.258 30 P C -0.627 176.667 177.300 -0.009 0.000 1.172 30 P CA 0.576 63.669 63.100 -0.012 0.000 0.762 30 P CB 0.895 32.593 31.700 -0.003 0.000 0.764 31 T N 1.317 115.861 114.554 -0.017 0.000 2.762 31 T HA 0.720 5.069 4.350 -0.002 0.000 0.301 31 T C -1.130 173.561 174.700 -0.014 0.000 1.299 31 T CA -0.373 61.723 62.100 -0.007 0.000 1.005 31 T CB 1.578 70.446 68.868 -0.001 0.000 1.377 31 T HN 0.479 nan 8.240 nan 0.000 0.504 32 G N 0.805 109.612 108.800 0.011 0.000 2.698 32 G HA2 0.591 4.550 3.960 -0.002 0.000 0.293 32 G HA3 0.591 4.550 3.960 -0.002 0.000 0.293 32 G C -2.258 172.689 174.900 0.079 0.000 1.437 32 G CA -0.398 44.719 45.100 0.029 0.000 0.852 32 G HN 0.694 nan 8.290 nan 0.000 0.499 33 D N -0.306 120.180 120.400 0.144 0.000 2.688 33 D HA 0.223 4.862 4.640 -0.002 0.000 0.210 33 D C -0.060 176.345 176.300 0.174 0.000 1.333 33 D CA -0.564 53.542 54.000 0.178 0.000 0.920 33 D CB 1.597 42.550 40.800 0.255 0.000 1.554 33 D HN 0.394 nan 8.370 nan 0.000 0.579 34 R N 1.796 122.349 120.500 0.090 0.000 2.538 34 R HA 0.216 4.555 4.340 -0.002 0.000 0.282 34 R C -0.039 176.242 176.300 -0.031 0.000 1.009 34 R CA -0.159 55.964 56.100 0.038 0.000 1.063 34 R CB 0.658 30.973 30.300 0.025 0.000 0.945 34 R HN 0.202 nan 8.270 nan 0.000 0.414 35 V N 7.264 127.127 119.914 -0.085 0.000 2.446 35 V HA 0.059 4.178 4.120 -0.002 0.000 0.276 35 V C -1.426 174.591 176.094 -0.129 0.000 1.030 35 V CA -1.114 61.066 62.300 -0.200 0.000 1.033 35 V CB 0.507 32.207 31.823 -0.204 0.000 0.993 35 V HN 0.724 nan 8.190 nan 0.000 0.477 36 P HA 0.105 nan 4.420 nan 0.000 0.271 36 P C 0.593 177.844 177.300 -0.082 0.000 1.216 36 P CA -0.164 62.881 63.100 -0.092 0.000 0.776 36 P CB 0.815 32.454 31.700 -0.101 0.000 0.881 37 N N 2.737 121.404 118.700 -0.054 0.000 2.149 37 N HA -0.209 4.530 4.740 -0.002 0.000 0.188 37 N C 1.738 177.223 175.510 -0.042 0.000 1.019 37 N CA 1.863 54.890 53.050 -0.039 0.000 0.857 37 N CB -0.500 37.973 38.487 -0.024 0.000 0.997 37 N HN 0.449 nan 8.380 nan 0.000 0.426 38 A N -0.651 122.138 122.820 -0.053 0.000 2.019 38 A HA -0.055 4.264 4.320 -0.002 0.000 0.219 38 A C 2.299 179.846 177.584 -0.062 0.000 1.164 38 A CA 1.651 53.656 52.037 -0.053 0.000 0.644 38 A CB -0.644 18.318 19.000 -0.063 0.000 0.805 38 A HN 0.384 nan 8.150 nan 0.000 0.449 39 S N -0.190 115.459 115.700 -0.084 0.000 2.387 39 S HA -0.028 4.441 4.470 -0.002 0.000 0.226 39 S C 1.762 176.316 174.600 -0.075 0.000 1.026 39 S CA 1.210 59.351 58.200 -0.098 0.000 0.972 39 S CB -0.362 62.747 63.200 -0.151 0.000 0.814 39 S HN 0.537 nan 8.310 nan 0.000 0.477 40 L N 1.085 122.271 121.223 -0.062 0.000 2.093 40 L HA -0.080 4.259 4.340 -0.002 0.000 0.208 40 L C 2.761 179.625 176.870 -0.010 0.000 1.085 40 L CA 1.153 55.974 54.840 -0.032 0.000 0.755 40 L CB -0.631 41.417 42.059 -0.017 0.000 0.904 40 L HN 0.313 nan 8.230 nan 0.000 0.435 41 A N 0.251 123.063 122.820 -0.013 0.000 1.898 41 A HA -0.144 4.175 4.320 -0.002 0.000 0.216 41 A C 2.216 179.790 177.584 -0.016 0.000 1.181 41 A CA 1.320 53.353 52.037 -0.007 0.000 0.620 41 A CB -0.610 18.387 19.000 -0.006 0.000 0.819 41 A HN 0.333 nan 8.150 nan 0.000 0.442 42 I N -0.201 120.353 120.570 -0.027 0.000 2.286 42 I HA -0.290 3.879 4.170 -0.002 0.000 0.248 42 I C 2.921 179.024 176.117 -0.023 0.000 1.115 42 I CA 1.053 62.336 61.300 -0.028 0.000 1.392 42 I CB -0.249 37.727 38.000 -0.039 0.000 1.065 42 I HN 0.366 nan 8.210 nan 0.000 0.418 43 A N 0.405 123.210 122.820 -0.024 0.000 1.898 43 A HA -0.177 4.142 4.320 -0.002 0.000 0.216 43 A C 2.228 179.811 177.584 -0.001 0.000 1.181 43 A CA 1.272 53.300 52.037 -0.016 0.000 0.620 43 A CB -0.706 18.283 19.000 -0.019 0.000 0.819 43 A HN 0.353 nan 8.150 nan 0.000 0.442 44 L N 0.672 121.897 121.223 0.003 0.000 2.141 44 L HA -0.167 4.172 4.340 -0.002 0.000 0.209 44 L C 2.552 179.412 176.870 -0.017 0.000 1.094 44 L CA 2.451 57.294 54.840 0.005 0.000 0.763 44 L CB -0.442 41.618 42.059 0.001 0.000 0.908 44 L HN 0.697 nan 8.230 nan 0.000 0.437 45 E N -1.193 118.995 120.200 -0.020 0.000 2.112 45 E HA -0.181 4.168 4.350 -0.002 0.000 0.190 45 E C 2.217 178.809 176.600 -0.013 0.000 0.979 45 E CA 0.926 57.313 56.400 -0.022 0.000 0.814 45 E CB -0.629 29.058 29.700 -0.021 0.000 0.762 45 E HN 0.488 nan 8.360 nan 0.000 0.460 46 L N 1.941 123.158 121.223 -0.009 0.000 2.046 46 L HA -0.148 4.191 4.340 -0.002 0.000 0.208 46 L C 2.954 179.824 176.870 0.001 0.000 1.077 46 L CA 2.010 56.847 54.840 -0.005 0.000 0.747 46 L CB -0.780 41.275 42.059 -0.005 0.000 0.896 46 L HN 0.382 nan 8.230 nan 0.000 0.432 47 T N -3.741 110.816 114.554 0.005 0.000 3.035 47 T HA 0.065 4.414 4.350 -0.002 0.000 0.268 47 T C 1.536 176.244 174.700 0.013 0.000 1.109 47 T CA 0.760 62.869 62.100 0.014 0.000 1.119 47 T CB 0.164 69.048 68.868 0.027 0.000 0.900 47 T HN 0.539 nan 8.240 nan 0.000 0.503 48 G N 0.983 109.784 108.800 0.002 0.000 2.195 48 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.246 48 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.246 48 G C 0.766 175.660 174.900 -0.009 0.000 0.984 48 G CA 0.264 45.361 45.100 -0.004 0.000 0.633 48 G HN 0.532 nan 8.290 nan 0.000 0.525 49 L N 1.735 122.957 121.223 -0.001 0.000 2.265 49 L HA -0.051 4.288 4.340 -0.002 0.000 0.215 49 L C 2.987 179.795 176.870 -0.103 0.000 1.117 49 L CA 1.980 56.816 54.840 -0.007 0.000 0.782 49 L CB -0.342 41.742 42.059 0.043 0.000 0.914 49 L HN 0.574 nan 8.230 nan 0.000 0.441 50 S N -0.941 114.691 115.700 -0.112 0.000 2.555 50 S HA -0.112 4.357 4.470 -0.002 0.000 0.230 50 S C 1.669 176.189 174.600 -0.132 0.000 0.978 50 S CA 0.423 58.522 58.200 -0.168 0.000 0.934 50 S CB -0.205 62.927 63.200 -0.114 0.000 0.766 50 S HN 0.408 nan 8.310 nan 0.000 0.533 51 K N 1.240 121.589 120.400 -0.085 0.000 2.432 51 K HA 0.170 4.489 4.320 -0.002 0.000 0.196 51 K C 0.755 177.320 176.600 -0.059 0.000 1.038 51 K CA 0.460 56.712 56.287 -0.060 0.000 0.986 51 K CB -0.079 32.399 32.500 -0.036 0.000 0.782 51 K HN 0.389 nan 8.250 nan 0.000 0.485 52 N N 0.730 119.385 118.700 -0.075 0.000 2.280 52 N HA 0.065 4.804 4.740 -0.002 0.000 0.192 52 N C -0.060 175.406 175.510 -0.074 0.000 1.109 52 N CA 0.225 53.248 53.050 -0.045 0.000 0.855 52 N CB 0.466 38.958 38.487 0.008 0.000 0.974 52 N HN 0.107 nan 8.380 nan 0.000 0.482 53 L N 1.492 122.628 121.223 -0.145 0.000 2.349 53 L HA 0.319 4.658 4.340 -0.002 0.000 0.275 53 L C 0.839 177.665 176.870 -0.072 0.000 1.115 53 L CA -0.531 54.219 54.840 -0.150 0.000 0.820 53 L CB 0.847 42.757 42.059 -0.248 0.000 1.135 53 L HN -0.215 nan 8.230 nan 0.000 0.445 54 R N 1.023 121.503 120.500 -0.033 0.000 2.679 54 R HA 0.092 4.431 4.340 -0.002 0.000 0.269 54 R C 1.090 177.365 176.300 -0.042 0.000 1.076 54 R CA -0.604 55.482 56.100 -0.023 0.000 1.160 54 R CB 0.614 30.914 30.300 0.001 0.000 1.054 54 R HN 0.436 nan 8.270 nan 0.000 0.507 55 R N 1.432 121.903 120.500 -0.048 0.000 2.113 55 R HA -0.172 4.167 4.340 -0.002 0.000 0.244 55 R C 1.768 178.016 176.300 -0.087 0.000 1.142 55 R CA 1.974 58.029 56.100 -0.075 0.000 0.953 55 R CB -0.962 29.299 30.300 -0.065 0.000 0.860 55 R HN 0.538 nan 8.270 nan 0.000 0.438 56 V N 0.701 120.586 119.914 -0.049 0.000 2.688 56 V HA -0.187 3.931 4.120 -0.002 0.000 0.256 56 V C 0.568 176.650 176.094 -0.021 0.000 1.084 56 V CA 2.444 64.724 62.300 -0.033 0.000 1.103 56 V CB -0.363 31.457 31.823 -0.005 0.000 0.688 56 V HN 0.424 nan 8.190 nan 0.000 0.480 57 D N -1.336 119.055 120.400 -0.015 0.000 2.369 57 D HA 0.064 4.703 4.640 -0.002 0.000 0.211 57 D C 1.965 178.259 176.300 -0.010 0.000 1.077 57 D CA -0.033 53.977 54.000 0.018 0.000 0.842 57 D CB 0.064 40.901 40.800 0.062 0.000 0.947 57 D HN 0.325 nan 8.370 nan 0.000 0.509 58 K N 0.219 120.574 120.400 -0.074 0.000 2.160 58 K HA -0.126 4.193 4.320 -0.002 0.000 0.206 58 K C 1.167 177.780 176.600 0.022 0.000 1.047 58 K CA 0.936 57.174 56.287 -0.083 0.000 0.930 58 K CB -0.385 32.014 32.500 -0.167 0.000 0.720 58 K HN 0.515 nan 8.250 nan 0.000 0.450 59 H N -1.293 117.776 119.070 -0.002 0.000 2.539 59 H HA 0.230 4.785 4.556 -0.002 0.000 0.269 59 H C 0.420 175.755 175.328 0.010 0.000 0.980 59 H CA -0.057 55.992 56.048 0.001 0.000 1.152 59 H CB 0.543 30.307 29.762 0.003 0.000 1.407 59 H HN 0.091 nan 8.280 nan 0.000 0.564 60 A N 0.577 123.475 122.820 0.131 0.000 2.812 60 A HA 0.160 4.479 4.320 -0.002 0.000 0.294 60 A C 1.193 178.839 177.584 0.104 0.000 1.014 60 A CA -0.472 51.627 52.037 0.102 0.000 1.024 60 A CB 0.042 19.103 19.000 0.100 0.000 1.162 60 A HN 0.183 nan 8.150 nan 0.000 0.511 61 K N -0.200 120.245 120.400 0.075 0.000 2.103 61 K HA -0.133 4.186 4.320 -0.002 0.000 0.207 61 K C 2.074 178.733 176.600 0.097 0.000 1.048 61 K CA 1.546 57.868 56.287 0.059 0.000 0.930 61 K CB -0.025 32.482 32.500 0.013 0.000 0.716 61 K HN 0.531 nan 8.250 nan 0.000 0.444 62 G N 1.633 110.474 108.800 0.068 0.000 2.404 62 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.215 62 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.215 62 G C 0.793 175.736 174.900 0.072 0.000 1.174 62 G CA 1.137 46.269 45.100 0.053 0.000 0.780 62 G HN 0.223 nan 8.290 nan 0.000 0.537 63 D N -0.830 119.618 120.400 0.080 0.000 2.144 63 D HA -0.125 4.514 4.640 -0.002 0.000 0.199 63 D C 1.891 178.246 176.300 0.091 0.000 0.984 63 D CA 0.729 54.771 54.000 0.070 0.000 0.834 63 D CB -0.270 40.570 40.800 0.066 0.000 0.955 63 D HN 0.385 nan 8.370 nan 0.000 0.465 64 Y N 1.386 121.695 120.300 0.015 0.000 2.145 64 Y HA -0.187 4.361 4.550 -0.002 0.000 0.286 64 Y C 2.298 178.205 175.900 0.013 0.000 1.145 64 Y CA 1.615 59.723 58.100 0.014 0.000 1.148 64 Y CB -0.445 38.023 38.460 0.014 0.000 0.981 64 Y HN -0.032 nan 8.280 nan 0.000 0.507 65 A N 0.098 123.067 122.820 0.249 0.000 1.933 65 A HA -0.208 4.111 4.320 -0.002 0.000 0.218 65 A C 2.075 179.687 177.584 0.046 0.000 1.175 65 A CA 1.922 54.049 52.037 0.150 0.000 0.628 65 A CB -0.716 18.351 19.000 0.111 0.000 0.814 65 A HN 0.640 nan 8.150 nan 0.000 0.444 66 E N -0.338 119.880 120.200 0.031 0.000 2.077 66 E HA -0.111 4.238 4.350 -0.002 0.000 0.193 66 E C 2.304 178.910 176.600 0.010 0.000 0.989 66 E CA 0.986 57.395 56.400 0.014 0.000 0.800 66 E CB -0.274 29.433 29.700 0.012 0.000 0.746 66 E HN 0.625 nan 8.360 nan 0.000 0.452 67 A N 0.991 123.790 122.820 -0.035 0.000 1.930 67 A HA -0.143 4.176 4.320 -0.002 0.000 0.217 67 A C 2.130 179.658 177.584 -0.093 0.000 1.175 67 A CA 0.829 52.827 52.037 -0.065 0.000 0.627 67 A CB -0.443 18.472 19.000 -0.141 0.000 0.815 67 A HN 0.202 nan 8.150 nan 0.000 0.443 68 L N 0.139 121.275 121.223 -0.145 0.000 2.017 68 L HA -0.130 4.209 4.340 -0.002 0.000 0.208 68 L C 2.270 179.133 176.870 -0.012 0.000 1.073 68 L CA 1.842 56.611 54.840 -0.118 0.000 0.745 68 L CB -0.406 41.603 42.059 -0.084 0.000 0.894 68 L HN 0.446 nan 8.230 nan 0.000 0.432 69 I N -0.595 119.993 120.570 0.030 0.000 2.226 69 I HA -0.317 3.852 4.170 -0.002 0.000 0.245 69 I C 2.586 178.802 176.117 0.166 0.000 1.100 69 I CA 1.207 62.559 61.300 0.086 0.000 1.374 69 I CB -0.714 37.324 38.000 0.062 0.000 1.057 69 I HN 0.367 nan 8.210 nan 0.000 0.413 70 A N 0.736 123.659 122.820 0.172 0.000 1.877 70 A HA -0.271 4.048 4.320 -0.002 0.000 0.216 70 A C 2.406 180.116 177.584 0.209 0.000 1.186 70 A CA 1.991 54.214 52.037 0.310 0.000 0.620 70 A CB -0.563 18.633 19.000 0.326 0.000 0.822 70 A HN 0.353 nan 8.150 nan 0.000 0.443 71 K N -0.396 120.053 120.400 0.082 0.000 2.026 71 K HA -0.113 4.206 4.320 -0.002 0.000 0.208 71 K C 2.173 178.795 176.600 0.037 0.000 1.048 71 K CA 1.281 57.577 56.287 0.016 0.000 0.929 71 K CB -0.336 32.137 32.500 -0.045 0.000 0.713 71 K HN 0.374 nan 8.250 nan 0.000 0.439 72 A N 1.434 124.295 122.820 0.067 0.000 1.902 72 A HA -0.198 4.121 4.320 -0.002 0.000 0.217 72 A C 2.007 179.660 177.584 0.115 0.000 1.181 72 A CA 1.349 53.426 52.037 0.067 0.000 0.623 72 A CB -1.080 17.966 19.000 0.077 0.000 0.818 72 A HN 0.768 nan 8.150 nan 0.000 0.443 73 W N 0.775 122.098 121.300 0.038 0.000 2.379 73 W HA -0.116 4.549 4.660 0.007 0.000 0.307 73 W C 1.551 178.089 176.519 0.032 0.000 1.200 73 W CA 1.593 58.980 57.345 0.070 0.000 1.297 73 W CB -0.495 29.063 29.460 0.163 0.000 1.140 73 W HN 0.294 nan 8.180 nan 0.000 0.507 74 L N 0.587 121.881 121.223 0.117 0.000 2.131 74 L HA -0.235 4.104 4.340 -0.002 0.000 0.210 74 L C 2.465 179.244 176.870 -0.153 0.000 1.092 74 L CA 1.094 55.889 54.840 -0.074 0.000 0.759 74 L CB -0.702 41.299 42.059 -0.097 0.000 0.903 74 L HN -0.043 nan 8.230 nan 0.000 0.435 75 M N -0.441 119.092 119.600 -0.111 0.000 2.595 75 M HA 0.156 4.635 4.480 -0.002 0.000 0.248 75 M C 1.225 177.441 176.300 -0.141 0.000 1.119 75 M CA 0.528 55.763 55.300 -0.108 0.000 1.079 75 M CB -0.154 32.404 32.600 -0.070 0.000 1.472 75 M HN 0.223 nan 8.290 nan 0.000 0.501 76 G N 0.085 108.755 108.800 -0.218 0.000 2.160 76 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.244 76 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.244 76 G C 0.582 175.395 174.900 -0.145 0.000 1.022 76 G CA 0.403 45.357 45.100 -0.243 0.000 0.741 76 G HN 0.497 nan 8.290 nan 0.000 0.508 77 L N -0.842 120.326 121.223 -0.092 0.000 2.558 77 L HA 0.540 4.879 4.340 -0.002 0.000 0.225 77 L C 1.132 177.997 176.870 -0.007 0.000 1.128 77 L CA 0.542 55.360 54.840 -0.038 0.000 0.868 77 L CB 0.330 42.379 42.059 -0.017 0.000 1.006 77 L HN 0.485 nan 8.230 nan 0.000 0.454 78 I N -0.810 119.759 120.570 -0.002 0.000 2.731 78 I HA 0.153 4.322 4.170 -0.002 0.000 0.289 78 I C -0.255 175.920 176.117 0.096 0.000 1.399 78 I CA -0.415 60.924 61.300 0.065 0.000 1.048 78 I CB 1.955 40.030 38.000 0.124 0.000 1.345 78 I HN -0.066 nan 8.210 nan 0.000 0.425 79 S N 4.606 120.366 115.700 0.100 0.000 2.672 79 S HA 0.305 4.774 4.470 -0.002 0.000 0.276 79 S C 0.932 175.744 174.600 0.353 0.000 1.207 79 S CA -0.061 58.234 58.200 0.158 0.000 1.002 79 S CB 1.737 64.986 63.200 0.081 0.000 0.998 79 S HN 0.863 nan 8.310 nan 0.000 0.542 80 E N 1.212 121.728 120.200 0.526 0.000 2.038 80 E HA -0.262 4.086 4.350 -0.002 0.000 0.195 80 E C 2.163 178.873 176.600 0.184 0.000 1.000 80 E CA 1.161 57.802 56.400 0.402 0.000 0.803 80 E CB -0.229 29.732 29.700 0.434 0.000 0.750 80 E HN 0.777 nan 8.360 nan 0.000 0.448 81 R N 0.658 121.248 120.500 0.150 0.000 2.091 81 R HA -0.204 4.135 4.340 -0.002 0.000 0.238 81 R C 2.390 178.726 176.300 0.060 0.000 1.136 81 R CA 1.938 58.085 56.100 0.079 0.000 0.959 81 R CB -0.240 30.102 30.300 0.069 0.000 0.856 81 R HN 0.300 nan 8.270 nan 0.000 0.437 82 E N -0.265 119.981 120.200 0.077 0.000 2.072 82 E HA -0.170 4.179 4.350 -0.002 0.000 0.191 82 E C 1.755 178.387 176.600 0.054 0.000 0.985 82 E CA 1.112 57.547 56.400 0.059 0.000 0.801 82 E CB -0.107 29.630 29.700 0.062 0.000 0.750 82 E HN 0.478 nan 8.360 nan 0.000 0.452 83 A N 0.562 123.429 122.820 0.079 0.000 1.898 83 A HA -0.113 4.206 4.320 -0.002 0.000 0.216 83 A C 2.390 179.981 177.584 0.011 0.000 1.181 83 A CA 1.368 53.440 52.037 0.059 0.000 0.620 83 A CB -0.614 18.441 19.000 0.092 0.000 0.819 83 A HN 0.226 nan 8.150 nan 0.000 0.442 84 V N 0.406 120.316 119.914 -0.007 0.000 2.343 84 V HA -0.217 3.902 4.120 -0.002 0.000 0.247 84 V C 2.538 178.606 176.094 -0.043 0.000 1.051 84 V CA 2.104 64.371 62.300 -0.055 0.000 1.036 84 V CB -0.728 31.048 31.823 -0.078 0.000 0.654 84 V HN 0.514 nan 8.190 nan 0.000 0.451 85 E N -0.019 120.172 120.200 -0.016 0.000 2.110 85 E HA -0.142 4.207 4.350 -0.002 0.000 0.193 85 E C 2.172 178.760 176.600 -0.020 0.000 0.988 85 E CA 1.256 57.649 56.400 -0.012 0.000 0.804 85 E CB -0.275 29.427 29.700 0.005 0.000 0.745 85 E HN 0.579 nan 8.360 nan 0.000 0.458 86 I N 0.872 121.433 120.570 -0.014 0.000 2.179 86 I HA -0.267 3.902 4.170 -0.002 0.000 0.242 86 I C 2.471 178.558 176.117 -0.049 0.000 1.088 86 I CA 0.968 62.256 61.300 -0.021 0.000 1.357 86 I CB -0.282 37.716 38.000 -0.003 0.000 1.051 86 I HN 0.031 nan 8.210 nan 0.000 0.409 87 I N 0.576 121.115 120.570 -0.051 0.000 2.127 87 I HA -0.340 3.828 4.170 -0.002 0.000 0.241 87 I C 2.669 178.699 176.117 -0.144 0.000 1.075 87 I CA 1.510 62.765 61.300 -0.075 0.000 1.334 87 I CB -0.497 37.478 38.000 -0.043 0.000 1.040 87 I HN 0.195 nan 8.210 nan 0.000 0.405 88 K N 1.517 121.836 120.400 -0.135 0.000 2.074 88 K HA -0.232 4.087 4.320 -0.002 0.000 0.209 88 K C 1.951 178.452 176.600 -0.164 0.000 1.048 88 K CA 1.693 57.883 56.287 -0.162 0.000 0.926 88 K CB -0.030 32.440 32.500 -0.050 0.000 0.713 88 K HN 0.246 nan 8.250 nan 0.000 0.444 89 K N 0.071 120.411 120.400 -0.100 0.000 2.515 89 K HA -0.034 4.285 4.320 -0.002 0.000 0.196 89 K C 1.001 177.509 176.600 -0.154 0.000 1.038 89 K CA 0.702 56.945 56.287 -0.072 0.000 0.967 89 K CB 0.089 32.570 32.500 -0.033 0.000 0.780 89 K HN 0.228 nan 8.250 nan 0.000 0.483 90 N N 0.142 118.682 118.700 -0.267 0.000 2.171 90 N HA 0.097 4.835 4.740 -0.002 0.000 0.212 90 N C -0.125 174.953 175.510 -0.720 0.000 1.184 90 N CA 0.003 52.794 53.050 -0.432 0.000 0.888 90 N CB 0.807 39.123 38.487 -0.285 0.000 1.038 90 N HN 0.065 nan 8.380 nan 0.000 0.517 91 L N 0.965 121.790 121.223 -0.662 0.000 2.439 91 L HA 0.219 4.558 4.340 -0.002 0.000 0.269 91 L C -0.239 176.219 176.870 -0.686 0.000 1.179 91 L CA 0.224 54.578 54.840 -0.810 0.000 0.828 91 L CB 0.311 41.581 42.059 -1.314 0.000 1.106 91 L HN 0.035 nan 8.230 nan 0.000 0.467 92 Y N 0.924 121.081 120.300 -0.239 0.000 2.634 92 Y HA 0.263 4.813 4.550 -0.001 0.000 0.340 92 Y C -1.506 174.493 175.900 0.164 0.000 1.058 92 Y CA -1.887 56.232 58.100 0.031 0.000 1.081 92 Y CB 1.842 40.314 38.460 0.020 0.000 1.295 92 Y HN 0.423 nan 8.280 nan 0.000 0.487 93 P HA -0.137 nan 4.420 nan 0.000 0.225 93 P C 0.367 177.785 177.300 0.196 0.000 1.148 93 P CA 1.405 64.667 63.100 0.270 0.000 0.779 93 P CB 0.349 32.148 31.700 0.164 0.000 0.780 94 E N -0.188 120.122 120.200 0.183 0.000 2.409 94 E HA -0.080 4.269 4.350 -0.002 0.000 0.198 94 E C 1.877 178.553 176.600 0.127 0.000 1.024 94 E CA 0.184 56.662 56.400 0.130 0.000 0.861 94 E CB -1.333 28.436 29.700 0.114 0.000 0.788 94 E HN 0.060 nan 8.360 nan 0.000 0.521 95 V N -0.094 119.915 119.914 0.159 0.000 2.594 95 V HA -0.190 3.929 4.120 -0.002 0.000 0.253 95 V C 1.198 177.388 176.094 0.161 0.000 1.069 95 V CA 1.343 63.738 62.300 0.159 0.000 1.082 95 V CB -0.027 31.903 31.823 0.178 0.000 0.680 95 V HN 0.237 nan 8.190 nan 0.000 0.469 96 L N 0.261 121.577 121.223 0.155 0.000 2.653 96 L HA 0.381 4.720 4.340 -0.002 0.000 0.231 96 L C 0.256 177.203 176.870 0.127 0.000 1.153 96 L CA 0.365 55.286 54.840 0.135 0.000 0.933 96 L CB 0.054 42.183 42.059 0.118 0.000 1.175 96 L HN 0.177 nan 8.230 nan 0.000 0.473 97 D N -0.965 119.511 120.400 0.125 0.000 2.453 97 D HA 0.059 4.697 4.640 -0.002 0.000 0.238 97 D C 0.774 177.159 176.300 0.141 0.000 1.088 97 D CA -0.529 53.546 54.000 0.124 0.000 0.854 97 D CB 0.972 41.825 40.800 0.089 0.000 1.076 97 D HN -0.010 nan 8.370 nan 0.000 0.533 98 F N 3.010 122.978 119.950 0.030 0.000 2.120 98 F HA -0.235 4.291 4.527 -0.002 0.000 0.300 98 F C 2.030 177.839 175.800 0.015 0.000 1.095 98 F CA 1.552 59.565 58.000 0.021 0.000 1.249 98 F CB -0.008 39.002 39.000 0.016 0.000 0.995 98 F HN 0.303 nan 8.300 nan 0.000 0.480 99 S N -0.502 115.228 115.700 0.050 0.000 2.419 99 S HA -0.121 4.348 4.470 -0.002 0.000 0.233 99 S C 1.479 176.025 174.600 -0.091 0.000 1.016 99 S CA 1.201 59.377 58.200 -0.040 0.000 0.974 99 S CB -0.149 63.078 63.200 0.045 0.000 0.786 99 S HN 0.302 nan 8.310 nan 0.000 0.492 100 K N 0.315 120.681 120.400 -0.057 0.000 2.483 100 K HA 0.286 4.605 4.320 -0.002 0.000 0.206 100 K C 1.176 177.747 176.600 -0.049 0.000 1.086 100 K CA -0.076 56.185 56.287 -0.044 0.000 1.052 100 K CB 0.345 32.846 32.500 0.002 0.000 0.904 100 K HN 0.195 nan 8.250 nan 0.000 0.557 101 K N 2.104 122.456 120.400 -0.081 0.000 2.097 101 K HA -0.075 4.243 4.320 -0.002 0.000 0.206 101 K C 1.616 178.152 176.600 -0.105 0.000 1.049 101 K CA 1.406 57.654 56.287 -0.065 0.000 0.933 101 K CB 0.251 32.718 32.500 -0.055 0.000 0.717 101 K HN -0.013 nan 8.250 nan 0.000 0.442 102 K N 0.405 120.715 120.400 -0.150 0.000 2.009 102 K HA -0.233 4.086 4.320 -0.002 0.000 0.210 102 K C 2.175 178.713 176.600 -0.103 0.000 1.049 102 K CA 1.979 58.183 56.287 -0.139 0.000 0.929 102 K CB -0.124 32.287 32.500 -0.148 0.000 0.714 102 K HN 0.233 nan 8.250 nan 0.000 0.440 103 E N 0.943 121.096 120.200 -0.078 0.000 2.051 103 E HA -0.186 4.163 4.350 -0.002 0.000 0.192 103 E C 1.873 178.451 176.600 -0.036 0.000 0.991 103 E CA 1.360 57.731 56.400 -0.049 0.000 0.799 103 E CB -0.122 29.560 29.700 -0.030 0.000 0.748 103 E HN 0.292 nan 8.360 nan 0.000 0.449 104 A N 0.777 123.584 122.820 -0.022 0.000 1.883 104 A HA -0.185 4.134 4.320 -0.002 0.000 0.217 104 A C 2.309 179.859 177.584 -0.056 0.000 1.186 104 A CA 1.769 53.806 52.037 0.000 0.000 0.624 104 A CB -0.789 18.236 19.000 0.040 0.000 0.822 104 A HN 0.402 nan 8.150 nan 0.000 0.444 105 I N -0.445 120.066 120.570 -0.099 0.000 2.252 105 I HA -0.175 3.994 4.170 -0.002 0.000 0.245 105 I C 2.719 178.745 176.117 -0.152 0.000 1.102 105 I CA 1.056 62.247 61.300 -0.182 0.000 1.385 105 I CB -0.648 37.141 38.000 -0.352 0.000 1.064 105 I HN 0.398 nan 8.210 nan 0.000 0.414 106 G N 0.818 109.546 108.800 -0.120 0.000 2.442 106 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.219 106 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.219 106 G C 1.799 176.658 174.900 -0.068 0.000 1.141 106 G CA 0.435 45.482 45.100 -0.088 0.000 0.763 106 G HN 0.193 nan 8.290 nan 0.000 0.554 107 R N 0.572 121.035 120.500 -0.062 0.000 2.115 107 R HA 0.054 4.393 4.340 -0.002 0.000 0.230 107 R C 2.857 179.103 176.300 -0.091 0.000 1.111 107 R CA 1.168 57.235 56.100 -0.055 0.000 0.976 107 R CB -0.726 29.557 30.300 -0.029 0.000 0.870 107 R HN 0.376 nan 8.270 nan 0.000 0.445 108 A N 0.592 123.340 122.820 -0.120 0.000 2.067 108 A HA 0.010 4.329 4.320 -0.002 0.000 0.217 108 A C 2.149 179.684 177.584 -0.082 0.000 1.156 108 A CA 0.704 52.658 52.037 -0.137 0.000 0.683 108 A CB -0.180 18.737 19.000 -0.138 0.000 0.808 108 A HN 0.161 nan 8.150 nan 0.000 0.455 109 L N -1.369 119.814 121.223 -0.067 0.000 2.416 109 L HA 0.053 4.392 4.340 -0.002 0.000 0.216 109 L C 2.907 179.762 176.870 -0.025 0.000 1.098 109 L CA 0.562 55.377 54.840 -0.042 0.000 0.840 109 L CB -0.379 41.648 42.059 -0.054 0.000 0.981 109 L HN 0.382 nan 8.230 nan 0.000 0.462 110 A N 1.667 124.470 122.820 -0.029 0.000 1.892 110 A HA -0.160 4.159 4.320 -0.002 0.000 0.218 110 A C 0.020 177.603 177.584 -0.002 0.000 1.188 110 A CA 2.028 54.058 52.037 -0.012 0.000 0.631 110 A CB -1.868 17.124 19.000 -0.014 0.000 0.822 110 A HN 0.287 nan 8.150 nan 0.000 0.447 111 P HA -0.129 nan 4.420 nan 0.000 0.218 111 P C 1.621 178.926 177.300 0.008 0.000 1.149 111 P CA 1.113 64.211 63.100 -0.003 0.000 0.817 111 P CB -0.133 31.557 31.700 -0.017 0.000 0.785 112 L N -0.286 120.940 121.223 0.006 0.000 2.056 112 L HA -0.079 4.260 4.340 -0.002 0.000 0.207 112 L C 2.546 179.435 176.870 0.033 0.000 1.078 112 L CA 1.581 56.433 54.840 0.020 0.000 0.749 112 L CB -1.405 40.664 42.059 0.018 0.000 0.901 112 L HN -0.193 nan 8.230 nan 0.000 0.433 113 L N -1.786 119.457 121.223 0.032 0.000 2.083 113 L HA -0.181 4.158 4.340 -0.002 0.000 0.209 113 L C 2.427 179.329 176.870 0.054 0.000 1.083 113 L CA 0.864 55.732 54.840 0.047 0.000 0.752 113 L CB -0.743 41.347 42.059 0.051 0.000 0.899 113 L HN 0.130 nan 8.230 nan 0.000 0.433 114 V N 0.439 120.382 119.914 0.047 0.000 2.261 114 V HA -0.307 3.812 4.120 -0.002 0.000 0.246 114 V C 2.371 178.501 176.094 0.059 0.000 1.047 114 V CA 1.950 64.284 62.300 0.056 0.000 1.015 114 V CB -0.321 31.527 31.823 0.041 0.000 0.642 114 V HN 0.305 nan 8.190 nan 0.000 0.446 115 I N -0.465 120.134 120.570 0.047 0.000 2.208 115 I HA -0.281 3.888 4.170 -0.002 0.000 0.245 115 I C 2.328 178.474 176.117 0.049 0.000 1.097 115 I CA 1.854 63.182 61.300 0.046 0.000 1.363 115 I CB -0.353 37.670 38.000 0.039 0.000 1.051 115 I HN 0.254 nan 8.210 nan 0.000 0.413 116 I N 0.643 121.241 120.570 0.047 0.000 2.179 116 I HA -0.309 3.860 4.170 -0.002 0.000 0.242 116 I C 2.818 178.944 176.117 0.014 0.000 1.088 116 I CA 1.873 63.195 61.300 0.037 0.000 1.357 116 I CB -0.375 37.651 38.000 0.044 0.000 1.051 116 I HN 0.332 nan 8.210 nan 0.000 0.409 117 S N 0.291 116.008 115.700 0.028 0.000 2.382 117 S HA -0.216 4.253 4.470 -0.002 0.000 0.228 117 S C 1.773 176.422 174.600 0.080 0.000 1.027 117 S CA 1.231 59.435 58.200 0.006 0.000 0.991 117 S CB -0.557 62.706 63.200 0.105 0.000 0.823 117 S HN 0.491 nan 8.310 nan 0.000 0.469 118 E N 1.143 121.421 120.200 0.131 0.000 2.106 118 E HA -0.043 4.306 4.350 -0.002 0.000 0.192 118 E C 2.516 179.189 176.600 0.122 0.000 0.984 118 E CA 0.826 57.326 56.400 0.167 0.000 0.806 118 E CB -0.098 29.667 29.700 0.108 0.000 0.750 118 E HN 0.554 nan 8.360 nan 0.000 0.458 119 R N 0.314 120.851 120.500 0.061 0.000 2.090 119 R HA -0.032 4.307 4.340 -0.002 0.000 0.228 119 R C 2.449 178.757 176.300 0.013 0.000 1.110 119 R CA 0.636 56.758 56.100 0.037 0.000 0.973 119 R CB -0.224 30.090 30.300 0.023 0.000 0.869 119 R HN 0.167 nan 8.270 nan 0.000 0.440 120 L N -0.469 120.728 121.223 -0.043 0.000 2.017 120 L HA -0.199 4.140 4.340 -0.002 0.000 0.208 120 L C 2.157 178.982 176.870 -0.077 0.000 1.073 120 L CA 1.381 56.153 54.840 -0.113 0.000 0.745 120 L CB -0.454 41.461 42.059 -0.240 0.000 0.894 120 L HN 0.118 nan 8.230 nan 0.000 0.432 121 Y N -0.452 119.858 120.300 0.018 0.000 2.242 121 Y HA -0.172 4.375 4.550 -0.005 0.000 0.291 121 Y C 2.796 178.702 175.900 0.010 0.000 1.137 121 Y CA 1.148 59.258 58.100 0.016 0.000 1.181 121 Y CB -0.636 37.836 38.460 0.020 0.000 0.989 121 Y HN 0.084 nan 8.280 nan 0.000 0.527 122 S N -1.061 114.740 115.700 0.168 0.000 2.607 122 S HA -0.077 4.392 4.470 -0.002 0.000 0.224 122 S C 1.934 176.568 174.600 0.057 0.000 0.969 122 S CA 0.849 59.105 58.200 0.095 0.000 0.927 122 S CB -0.222 63.022 63.200 0.073 0.000 0.772 122 S HN 0.322 nan 8.310 nan 0.000 0.533 123 S N 1.324 117.052 115.700 0.048 0.000 2.478 123 S HA 0.102 4.571 4.470 -0.002 0.000 0.222 123 S C 0.659 175.272 174.600 0.023 0.000 1.008 123 S CA 0.143 58.355 58.200 0.021 0.000 0.928 123 S CB 0.090 63.290 63.200 -0.000 0.000 0.781 123 S HN 0.580 nan 8.310 nan 0.000 0.518 124 Q N 1.425 121.251 119.800 0.043 0.000 2.337 124 Q HA 0.280 4.619 4.340 -0.002 0.000 0.270 124 Q C -0.043 175.976 176.000 0.031 0.000 1.002 124 Q CA -0.133 55.694 55.803 0.041 0.000 0.888 124 Q CB 1.023 29.801 28.738 0.067 0.000 1.222 124 Q HN 0.131 nan 8.270 nan 0.000 0.400 125 V N 0.000 119.926 119.914 0.020 0.000 2.409 125 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 125 V CA 0.000 62.309 62.300 0.015 0.000 1.235 125 V CB 0.000 31.828 31.823 0.008 0.000 1.184 125 V HN 0.000 nan 8.190 nan 0.000 0.556