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 1so4_1_B DATA FIRST_RESID 2 DATA SEQUENCE SLPMLQVALD NQTMDSAYET TRLIAEEVDI IEVGTILCVG EGVRAVRDLK DATA SEQUENCE ALYPHKIVLA DAAIADAGKI LSRMCFEANA DWVTVICCAD INTAKGALDV DATA SEQUENCE AKEFNGDVQI ELTGYWTWEQ AQQWRDAGIG QVVYHRSRDA QAAGVAWGEA DATA SEQUENCE DITAIKRLSD MGFKVTVTGG LALEDLPLFK GIPIHVFIAG RSIRDAASPV DATA SEQUENCE EAARQFKRSI AELWG 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 0.000 174.625 174.600 0.042 0.000 1.055 2 S CA 0.000 58.239 58.200 0.064 0.000 1.107 2 S CB 0.000 63.232 63.200 0.053 0.000 0.593 3 L N 2.253 123.495 121.223 0.031 0.000 2.426 3 L HA 0.339 4.677 4.340 -0.002 0.000 0.271 3 L C -2.091 174.678 176.870 -0.168 0.000 1.169 3 L CA -1.455 53.373 54.840 -0.019 0.000 0.836 3 L CB 0.425 42.507 42.059 0.039 0.000 1.112 3 L HN 0.439 nan 8.230 nan 0.000 0.465 4 P HA 0.043 nan 4.420 nan 0.000 0.265 4 P C -0.319 176.847 177.300 -0.222 0.000 1.193 4 P CA 0.381 63.223 63.100 -0.430 0.000 0.765 4 P CB 0.490 31.759 31.700 -0.719 0.000 0.823 5 M N 2.067 121.526 119.600 -0.235 0.000 2.197 5 M HA 0.296 4.774 4.480 -0.002 0.000 0.305 5 M C 0.057 176.288 176.300 -0.115 0.000 1.162 5 M CA -0.524 54.679 55.300 -0.162 0.000 1.099 5 M CB 0.382 32.860 32.600 -0.203 0.000 1.430 5 M HN 0.170 nan 8.290 nan 0.000 0.481 6 L N 1.631 122.802 121.223 -0.088 0.000 2.322 6 L HA 0.392 4.731 4.340 -0.002 0.000 0.281 6 L C -0.843 175.951 176.870 -0.126 0.000 1.014 6 L CA -0.003 54.786 54.840 -0.085 0.000 0.815 6 L CB 1.621 43.638 42.059 -0.070 0.000 1.247 6 L HN 0.663 nan 8.230 nan 0.000 0.421 7 Q N 3.649 123.368 119.800 -0.135 0.000 2.333 7 Q HA 0.552 4.891 4.340 -0.002 0.000 0.267 7 Q C -1.760 174.148 176.000 -0.154 0.000 1.012 7 Q CA -0.674 55.047 55.803 -0.136 0.000 0.824 7 Q CB 2.301 30.979 28.738 -0.100 0.000 1.290 7 Q HN 0.617 nan 8.270 nan 0.000 0.449 8 V N 3.269 123.092 119.914 -0.151 0.000 2.465 8 V HA 0.720 4.839 4.120 -0.002 0.000 0.279 8 V C -0.661 175.367 176.094 -0.110 0.000 1.045 8 V CA -0.194 62.020 62.300 -0.144 0.000 0.938 8 V CB 1.146 32.884 31.823 -0.141 0.000 0.986 8 V HN 0.891 nan 8.190 nan 0.000 0.467 9 A N 7.494 130.259 122.820 -0.093 0.000 2.269 9 A HA 0.639 4.958 4.320 -0.002 0.000 0.302 9 A C -0.329 177.221 177.584 -0.056 0.000 1.266 9 A CA -0.498 51.502 52.037 -0.063 0.000 0.894 9 A CB 0.150 19.125 19.000 -0.042 0.000 1.147 9 A HN 0.890 nan 8.150 nan 0.000 0.537 10 L N 3.370 124.561 121.223 -0.052 0.000 2.389 10 L HA 0.226 4.564 4.340 -0.002 0.000 0.265 10 L C -0.426 176.416 176.870 -0.046 0.000 1.167 10 L CA -0.287 54.523 54.840 -0.050 0.000 1.045 10 L CB 0.258 42.287 42.059 -0.049 0.000 1.351 10 L HN 0.580 nan 8.230 nan 0.000 0.419 11 D N 2.131 122.508 120.400 -0.038 0.000 3.110 11 D HA 0.162 4.800 4.640 -0.002 0.000 0.254 11 D C -0.066 176.212 176.300 -0.037 0.000 1.283 11 D CA 0.130 54.110 54.000 -0.033 0.000 0.944 11 D CB 0.290 41.078 40.800 -0.019 0.000 1.066 11 D HN 0.453 nan 8.370 nan 0.000 0.496 12 N N 0.408 119.078 118.700 -0.050 0.000 2.466 12 N HA 0.148 4.886 4.740 -0.002 0.000 0.294 12 N C 1.035 176.508 175.510 -0.062 0.000 1.129 12 N CA -0.413 52.603 53.050 -0.057 0.000 0.931 12 N CB 1.948 40.389 38.487 -0.077 0.000 1.193 12 N HN 0.115 nan 8.380 nan 0.000 0.500 13 Q N -0.300 119.466 119.800 -0.056 0.000 2.389 13 Q HA 0.018 4.356 4.340 -0.002 0.000 0.204 13 Q C 0.232 176.192 176.000 -0.067 0.000 0.944 13 Q CA 0.732 56.503 55.803 -0.054 0.000 0.908 13 Q CB 0.353 29.066 28.738 -0.041 0.000 1.002 13 Q HN 0.698 nan 8.270 nan 0.000 0.493 14 T N -4.053 110.449 114.554 -0.087 0.000 2.896 14 T HA 0.329 4.678 4.350 -0.002 0.000 0.297 14 T C 0.763 175.352 174.700 -0.185 0.000 1.108 14 T CA -0.839 61.195 62.100 -0.109 0.000 1.004 14 T CB 1.282 70.100 68.868 -0.084 0.000 1.159 14 T HN -0.249 nan 8.240 nan 0.000 0.499 15 M N 1.793 121.248 119.600 -0.241 0.000 2.159 15 M HA -0.045 4.434 4.480 -0.002 0.000 0.263 15 M C 2.021 177.909 176.300 -0.685 0.000 1.063 15 M CA 1.683 56.678 55.300 -0.508 0.000 1.110 15 M CB -1.378 30.939 32.600 -0.471 0.000 1.374 15 M HN 0.912 nan 8.290 nan 0.000 0.411 16 D N -1.179 119.038 120.400 -0.305 0.000 2.144 16 D HA -0.127 4.512 4.640 -0.002 0.000 0.200 16 D C 1.982 178.230 176.300 -0.086 0.000 0.978 16 D CA 1.606 55.535 54.000 -0.118 0.000 0.833 16 D CB -0.528 40.272 40.800 0.001 0.000 0.961 16 D HN 0.299 nan 8.370 nan 0.000 0.470 17 S N 0.700 116.335 115.700 -0.108 0.000 2.356 17 S HA -0.117 4.352 4.470 -0.002 0.000 0.223 17 S C 2.272 176.828 174.600 -0.074 0.000 1.032 17 S CA 1.773 59.933 58.200 -0.067 0.000 1.005 17 S CB -0.519 62.643 63.200 -0.063 0.000 0.867 17 S HN 0.433 nan 8.310 nan 0.000 0.449 18 A N 0.324 123.048 122.820 -0.160 0.000 1.917 18 A HA -0.085 4.233 4.320 -0.002 0.000 0.219 18 A C 1.972 179.563 177.584 0.011 0.000 1.182 18 A CA 1.846 53.806 52.037 -0.129 0.000 0.633 18 A CB -1.102 17.766 19.000 -0.220 0.000 0.819 18 A HN 0.704 nan 8.150 nan 0.000 0.448 19 Y N 0.123 120.441 120.300 0.029 0.000 2.373 19 Y HA -0.054 4.495 4.550 -0.002 0.000 0.293 19 Y C 2.249 178.171 175.900 0.037 0.000 1.129 19 Y CA 0.669 58.800 58.100 0.051 0.000 1.226 19 Y CB -0.844 37.643 38.460 0.046 0.000 1.000 19 Y HN 0.485 nan 8.280 nan 0.000 0.549 20 E N -0.706 119.586 120.200 0.154 0.000 2.160 20 E HA -0.168 4.181 4.350 -0.002 0.000 0.195 20 E C 1.855 178.495 176.600 0.067 0.000 0.991 20 E CA 1.788 58.241 56.400 0.089 0.000 0.810 20 E CB -0.113 29.618 29.700 0.051 0.000 0.742 20 E HN 0.381 nan 8.360 nan 0.000 0.466 21 T N -0.133 114.456 114.554 0.058 0.000 2.814 21 T HA -0.112 4.237 4.350 -0.002 0.000 0.254 21 T C 2.223 176.939 174.700 0.027 0.000 1.037 21 T CA 1.643 63.759 62.100 0.028 0.000 1.143 21 T CB -0.353 68.515 68.868 0.001 0.000 0.866 21 T HN 0.383 nan 8.240 nan 0.000 0.431 22 T N 2.247 116.842 114.554 0.068 0.000 2.833 22 T HA -0.160 4.189 4.350 -0.002 0.000 0.269 22 T C 1.994 176.718 174.700 0.040 0.000 1.054 22 T CA 1.170 63.277 62.100 0.012 0.000 1.135 22 T CB -0.453 68.470 68.868 0.092 0.000 0.869 22 T HN 0.571 nan 8.240 nan 0.000 0.466 23 R N 1.155 121.726 120.500 0.119 0.000 2.152 23 R HA 0.087 4.426 4.340 -0.002 0.000 0.232 23 R C 2.200 178.531 176.300 0.052 0.000 1.117 23 R CA 1.285 57.446 56.100 0.103 0.000 0.981 23 R CB -0.777 29.577 30.300 0.089 0.000 0.870 23 R HN 0.406 nan 8.270 nan 0.000 0.451 24 L N 0.446 121.686 121.223 0.028 0.000 2.168 24 L HA 0.120 4.458 4.340 -0.002 0.000 0.203 24 L C 1.615 178.476 176.870 -0.014 0.000 1.078 24 L CA 0.408 55.255 54.840 0.010 0.000 0.780 24 L CB -0.050 42.016 42.059 0.011 0.000 0.939 24 L HN 0.287 nan 8.230 nan 0.000 0.451 25 I N -3.922 116.620 120.570 -0.046 0.000 4.081 25 I HA 0.390 4.558 4.170 -0.002 0.000 0.333 25 I C 1.937 177.972 176.117 -0.136 0.000 1.413 25 I CA -0.191 61.066 61.300 -0.072 0.000 1.110 25 I CB -0.626 37.334 38.000 -0.067 0.000 1.082 25 I HN -0.092 nan 8.210 nan 0.000 0.402 26 A N 1.070 123.764 122.820 -0.210 0.000 1.948 26 A HA -0.116 4.203 4.320 -0.002 0.000 0.220 26 A C 1.911 179.364 177.584 -0.218 0.000 1.177 26 A CA 1.816 53.616 52.037 -0.395 0.000 0.636 26 A CB -0.448 18.066 19.000 -0.810 0.000 0.815 26 A HN 0.463 nan 8.150 nan 0.000 0.449 27 E N -0.227 119.920 120.200 -0.090 0.000 2.465 27 E HA 0.042 4.390 4.350 -0.002 0.000 0.191 27 E C 0.615 177.199 176.600 -0.026 0.000 1.053 27 E CA 0.116 56.506 56.400 -0.017 0.000 0.869 27 E CB 0.190 29.910 29.700 0.033 0.000 0.977 27 E HN 0.623 nan 8.360 nan 0.000 0.483 28 E N 0.238 120.407 120.200 -0.051 0.000 2.481 28 E HA 0.071 4.419 4.350 -0.002 0.000 0.198 28 E C 0.936 177.506 176.600 -0.051 0.000 1.027 28 E CA 0.012 56.390 56.400 -0.036 0.000 0.900 28 E CB 1.042 30.725 29.700 -0.028 0.000 0.993 28 E HN 0.093 nan 8.360 nan 0.000 0.482 29 V N -2.462 117.400 119.914 -0.086 0.000 3.141 29 V HA 0.433 4.552 4.120 -0.002 0.000 0.312 29 V C 0.329 176.353 176.094 -0.117 0.000 1.157 29 V CA -0.817 61.420 62.300 -0.105 0.000 1.041 29 V CB 2.324 34.064 31.823 -0.139 0.000 1.071 29 V HN -0.285 nan 8.190 nan 0.000 0.441 30 D N 0.639 120.964 120.400 -0.125 0.000 2.262 30 D HA 0.291 4.930 4.640 -0.002 0.000 0.212 30 D C 0.321 176.501 176.300 -0.200 0.000 0.964 30 D CA 1.417 55.332 54.000 -0.141 0.000 0.875 30 D CB 0.762 41.484 40.800 -0.129 0.000 0.996 30 D HN 0.543 nan 8.370 nan 0.000 0.497 31 I N 1.103 121.547 120.570 -0.210 0.000 2.498 31 I HA 0.277 4.446 4.170 -0.002 0.000 0.290 31 I C -0.534 175.457 176.117 -0.211 0.000 1.032 31 I CA -0.599 60.548 61.300 -0.255 0.000 1.073 31 I CB 2.979 40.821 38.000 -0.263 0.000 1.251 31 I HN -0.307 nan 8.210 nan 0.000 0.426 32 I N 5.299 125.741 120.570 -0.215 0.000 2.330 32 I HA 0.261 4.430 4.170 -0.002 0.000 0.289 32 I C 0.071 176.112 176.117 -0.127 0.000 1.001 32 I CA -0.376 60.823 61.300 -0.169 0.000 1.193 32 I CB 1.208 39.102 38.000 -0.175 0.000 1.345 32 I HN 0.630 nan 8.210 nan 0.000 0.461 33 E N 6.990 127.132 120.200 -0.097 0.000 2.174 33 E HA 0.302 4.651 4.350 -0.002 0.000 0.282 33 E C -1.139 175.428 176.600 -0.055 0.000 0.992 33 E CA -0.685 55.676 56.400 -0.066 0.000 0.803 33 E CB 1.593 31.267 29.700 -0.044 0.000 1.090 33 E HN 0.363 nan 8.360 nan 0.000 0.396 34 V N 5.074 124.957 119.914 -0.052 0.000 2.381 34 V HA 0.204 4.322 4.120 -0.002 0.000 0.257 34 V C 1.060 177.126 176.094 -0.048 0.000 1.057 34 V CA 0.106 62.376 62.300 -0.050 0.000 1.013 34 V CB 0.274 32.064 31.823 -0.055 0.000 1.069 34 V HN 0.765 nan 8.190 nan 0.000 0.484 35 G N 3.764 112.538 108.800 -0.044 0.000 2.664 35 G HA2 0.212 4.170 3.960 -0.002 0.000 0.242 35 G HA3 0.212 4.170 3.960 -0.002 0.000 0.242 35 G C 1.067 175.942 174.900 -0.041 0.000 1.225 35 G CA 0.181 45.260 45.100 -0.034 0.000 0.849 35 G HN 0.659 nan 8.290 nan 0.000 0.581 36 T N 1.537 116.069 114.554 -0.037 0.000 2.720 36 T HA -0.178 4.171 4.350 -0.002 0.000 0.268 36 T C 2.441 177.114 174.700 -0.046 0.000 1.037 36 T CA 1.436 63.508 62.100 -0.047 0.000 1.144 36 T CB -0.211 68.626 68.868 -0.051 0.000 0.864 36 T HN 0.402 nan 8.240 nan 0.000 0.444 37 I N 0.397 120.943 120.570 -0.040 0.000 2.286 37 I HA -0.135 4.034 4.170 -0.002 0.000 0.248 37 I C 2.243 178.331 176.117 -0.047 0.000 1.115 37 I CA 0.782 62.058 61.300 -0.040 0.000 1.392 37 I CB -0.299 37.681 38.000 -0.034 0.000 1.065 37 I HN 0.158 nan 8.210 nan 0.000 0.418 38 L N 0.068 121.260 121.223 -0.052 0.000 2.072 38 L HA -0.145 4.194 4.340 -0.002 0.000 0.205 38 L C 2.499 179.333 176.870 -0.061 0.000 1.079 38 L CA 1.694 56.496 54.840 -0.063 0.000 0.752 38 L CB -0.575 41.441 42.059 -0.071 0.000 0.906 38 L HN 0.266 nan 8.230 nan 0.000 0.436 39 C N -1.566 117.699 119.300 -0.058 0.000 2.413 39 C HA -0.154 4.305 4.460 -0.002 0.000 0.276 39 C C 2.732 177.690 174.990 -0.053 0.000 1.236 39 C CA 1.092 60.075 59.018 -0.059 0.000 1.735 39 C CB -0.872 26.830 27.740 -0.063 0.000 2.031 39 C HN 0.456 nan 8.230 nan 0.000 0.474 40 V N 0.910 120.794 119.914 -0.049 0.000 2.548 40 V HA -0.016 4.102 4.120 -0.002 0.000 0.249 40 V C 2.577 178.647 176.094 -0.041 0.000 1.055 40 V CA 2.198 64.472 62.300 -0.043 0.000 1.065 40 V CB -1.306 30.492 31.823 -0.041 0.000 0.681 40 V HN 0.663 nan 8.190 nan 0.000 0.462 41 G N -0.664 108.109 108.800 -0.045 0.000 2.404 41 G HA2 -0.147 3.812 3.960 -0.002 0.000 0.215 41 G HA3 -0.147 3.812 3.960 -0.002 0.000 0.215 41 G C 1.427 176.300 174.900 -0.045 0.000 1.174 41 G CA 0.642 45.715 45.100 -0.044 0.000 0.780 41 G HN 0.500 nan 8.290 nan 0.000 0.537 42 E N -0.227 119.943 120.200 -0.050 0.000 2.514 42 E HA 0.276 4.625 4.350 -0.002 0.000 0.215 42 E C 1.347 177.923 176.600 -0.041 0.000 0.946 42 E CA 0.532 56.903 56.400 -0.048 0.000 1.038 42 E CB 1.213 30.876 29.700 -0.062 0.000 1.069 42 E HN 0.432 nan 8.360 nan 0.000 0.503 43 G N 0.993 109.767 108.800 -0.043 0.000 2.725 43 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.220 43 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.220 43 G C 0.610 175.483 174.900 -0.045 0.000 1.357 43 G CA -0.176 44.900 45.100 -0.041 0.000 0.866 43 G HN 0.125 nan 8.290 nan 0.000 0.548 44 V N 1.606 121.492 119.914 -0.046 0.000 3.141 44 V HA -0.071 4.048 4.120 -0.002 0.000 0.265 44 V C 2.927 178.995 176.094 -0.043 0.000 1.126 44 V CA 2.801 65.068 62.300 -0.055 0.000 1.141 44 V CB -0.781 31.004 31.823 -0.063 0.000 0.743 44 V HN 0.892 nan 8.190 nan 0.000 0.492 45 R N 0.909 121.391 120.500 -0.030 0.000 2.139 45 R HA -0.145 4.193 4.340 -0.002 0.000 0.243 45 R C 2.086 178.380 176.300 -0.011 0.000 1.145 45 R CA 1.901 57.992 56.100 -0.016 0.000 0.976 45 R CB -0.995 29.299 30.300 -0.010 0.000 0.866 45 R HN 0.431 nan 8.270 nan 0.000 0.449 46 A N 1.267 124.072 122.820 -0.025 0.000 1.933 46 A HA -0.064 4.255 4.320 -0.002 0.000 0.218 46 A C 2.385 179.964 177.584 -0.007 0.000 1.175 46 A CA 1.611 53.634 52.037 -0.022 0.000 0.628 46 A CB -0.448 18.522 19.000 -0.051 0.000 0.814 46 A HN 0.201 nan 8.150 nan 0.000 0.444 47 V N -0.118 119.777 119.914 -0.031 0.000 2.307 47 V HA -0.244 3.874 4.120 -0.002 0.000 0.245 47 V C 2.617 178.700 176.094 -0.019 0.000 1.045 47 V CA 2.238 64.514 62.300 -0.039 0.000 1.024 47 V CB -0.819 30.955 31.823 -0.081 0.000 0.651 47 V HN 0.668 nan 8.190 nan 0.000 0.449 48 R N 0.083 120.573 120.500 -0.018 0.000 2.083 48 R HA -0.212 4.127 4.340 -0.002 0.000 0.237 48 R C 2.047 178.349 176.300 0.004 0.000 1.137 48 R CA 2.288 58.384 56.100 -0.007 0.000 0.951 48 R CB -0.351 29.946 30.300 -0.006 0.000 0.851 48 R HN 0.505 nan 8.270 nan 0.000 0.434 49 D N 0.238 120.653 120.400 0.025 0.000 2.117 49 D HA -0.113 4.525 4.640 -0.002 0.000 0.198 49 D C 1.962 178.289 176.300 0.046 0.000 0.982 49 D CA 0.946 54.974 54.000 0.046 0.000 0.828 49 D CB -0.086 40.786 40.800 0.121 0.000 0.967 49 D HN 0.247 nan 8.370 nan 0.000 0.464 50 L N 0.241 121.520 121.223 0.095 0.000 2.056 50 L HA -0.147 4.191 4.340 -0.002 0.000 0.207 50 L C 2.273 179.189 176.870 0.075 0.000 1.078 50 L CA 0.951 55.878 54.840 0.144 0.000 0.749 50 L CB -0.167 41.999 42.059 0.178 0.000 0.901 50 L HN -0.065 nan 8.230 nan 0.000 0.433 51 K N 0.440 120.857 120.400 0.027 0.000 2.097 51 K HA -0.108 4.210 4.320 -0.002 0.000 0.205 51 K C 1.989 178.571 176.600 -0.030 0.000 1.050 51 K CA 1.395 57.684 56.287 0.002 0.000 0.938 51 K CB -0.231 32.265 32.500 -0.007 0.000 0.718 51 K HN 0.232 nan 8.250 nan 0.000 0.442 52 A N 0.353 123.142 122.820 -0.051 0.000 1.930 52 A HA -0.069 4.250 4.320 -0.002 0.000 0.217 52 A C 2.103 179.587 177.584 -0.167 0.000 1.175 52 A CA 1.362 53.352 52.037 -0.079 0.000 0.627 52 A CB -0.553 18.407 19.000 -0.066 0.000 0.815 52 A HN 0.313 nan 8.150 nan 0.000 0.443 53 L N -2.447 118.590 121.223 -0.309 0.000 2.156 53 L HA -0.075 4.264 4.340 -0.002 0.000 0.208 53 L C 0.294 176.737 176.870 -0.711 0.000 1.095 53 L CA 0.772 55.220 54.840 -0.654 0.000 0.770 53 L CB -0.086 41.297 42.059 -1.126 0.000 0.914 53 L HN 0.511 nan 8.230 nan 0.000 0.439 54 Y N -1.685 118.592 120.300 -0.038 0.000 2.477 54 Y HA 0.260 4.809 4.550 -0.002 0.000 0.340 54 Y C -1.769 174.020 175.900 -0.185 0.000 0.987 54 Y CA -2.496 55.535 58.100 -0.116 0.000 1.127 54 Y CB -0.232 38.108 38.460 -0.201 0.000 1.139 54 Y HN -0.047 nan 8.280 nan 0.000 0.637 55 P HA -0.160 nan 4.420 nan 0.000 0.229 55 P C 1.033 178.362 177.300 0.048 0.000 1.160 55 P CA 1.574 64.701 63.100 0.045 0.000 0.777 55 P CB 0.143 31.882 31.700 0.064 0.000 0.814 56 H N -1.625 117.461 119.070 0.027 0.000 2.551 56 H HA 0.218 4.772 4.556 -0.002 0.000 0.266 56 H C 0.326 175.646 175.328 -0.014 0.000 0.977 56 H CA 0.208 56.261 56.048 0.008 0.000 1.163 56 H CB -0.193 29.576 29.762 0.012 0.000 1.381 56 H HN -0.030 nan 8.280 nan 0.000 0.581 57 K N 1.512 121.649 120.400 -0.438 0.000 2.098 57 K HA 0.342 4.660 4.320 -0.002 0.000 0.258 57 K C 0.256 176.703 176.600 -0.254 0.000 0.973 57 K CA -0.978 55.101 56.287 -0.347 0.000 0.898 57 K CB 2.000 34.259 32.500 -0.402 0.000 1.057 57 K HN 0.080 nan 8.250 nan 0.000 0.447 58 I N 1.906 122.294 120.570 -0.304 0.000 2.598 58 I HA -0.037 4.132 4.170 -0.002 0.000 0.284 58 I C 0.009 175.901 176.117 -0.376 0.000 1.140 58 I CA -0.142 60.899 61.300 -0.432 0.000 1.420 58 I CB 0.348 37.922 38.000 -0.711 0.000 1.387 58 I HN -0.020 nan 8.210 nan 0.000 0.553 59 V N 8.068 127.798 119.914 -0.307 0.000 2.384 59 V HA 0.353 4.472 4.120 -0.002 0.000 0.287 59 V C -0.201 175.779 176.094 -0.190 0.000 1.020 59 V CA -0.614 61.565 62.300 -0.203 0.000 0.850 59 V CB 1.699 33.453 31.823 -0.115 0.000 0.987 59 V HN 0.484 nan 8.190 nan 0.000 0.436 60 L N 5.042 126.183 121.223 -0.136 0.000 2.287 60 L HA 0.868 5.206 4.340 -0.002 0.000 0.287 60 L C 0.340 177.182 176.870 -0.047 0.000 1.022 60 L CA -0.313 54.511 54.840 -0.027 0.000 0.814 60 L CB 1.282 43.382 42.059 0.068 0.000 1.217 60 L HN 0.707 nan 8.230 nan 0.000 0.420 61 A N 3.256 126.031 122.820 -0.074 0.000 2.260 61 A HA 0.249 4.568 4.320 -0.002 0.000 0.312 61 A C -0.318 177.219 177.584 -0.078 0.000 1.321 61 A CA -0.500 51.476 52.037 -0.102 0.000 0.928 61 A CB 0.235 19.133 19.000 -0.171 0.000 1.158 61 A HN 0.725 nan 8.150 nan 0.000 0.542 62 D N 3.418 123.784 120.400 -0.056 0.000 2.688 62 D HA 0.383 5.021 4.640 -0.002 0.000 0.228 62 D C 1.186 177.446 176.300 -0.066 0.000 1.116 62 D CA 0.604 54.577 54.000 -0.045 0.000 1.023 62 D CB 0.252 41.042 40.800 -0.016 0.000 1.100 62 D HN 0.497 nan 8.370 nan 0.000 0.487 63 A N 2.057 124.826 122.820 -0.086 0.000 2.072 63 A HA 0.337 4.656 4.320 -0.002 0.000 0.216 63 A C 1.547 179.078 177.584 -0.089 0.000 1.156 63 A CA 0.741 52.724 52.037 -0.091 0.000 0.701 63 A CB -0.197 18.739 19.000 -0.107 0.000 0.816 63 A HN 0.899 nan 8.150 nan 0.000 0.458 64 A N -0.813 121.947 122.820 -0.100 0.000 2.687 64 A HA -0.177 4.142 4.320 -0.002 0.000 0.299 64 A C 0.223 177.745 177.584 -0.103 0.000 1.497 64 A CA 0.793 52.760 52.037 -0.117 0.000 0.751 64 A CB -2.595 16.330 19.000 -0.124 0.000 1.048 64 A HN 0.591 nan 8.150 nan 0.000 0.464 65 I N -0.956 119.557 120.570 -0.095 0.000 2.742 65 I HA 0.098 4.266 4.170 -0.002 0.000 0.287 65 I C 1.439 177.515 176.117 -0.067 0.000 1.186 65 I CA 0.803 62.059 61.300 -0.073 0.000 1.417 65 I CB 0.806 38.767 38.000 -0.063 0.000 1.377 65 I HN 0.567 nan 8.210 nan 0.000 0.556 66 A N 4.234 127.024 122.820 -0.049 0.000 2.229 66 A HA 0.202 4.521 4.320 -0.002 0.000 0.211 66 A C 0.327 177.901 177.584 -0.016 0.000 1.193 66 A CA 0.464 52.479 52.037 -0.036 0.000 0.879 66 A CB 0.197 19.176 19.000 -0.035 0.000 0.911 66 A HN 0.729 nan 8.150 nan 0.000 0.492 67 D N -4.091 116.300 120.400 -0.014 0.000 2.755 67 D HA 0.433 5.071 4.640 -0.002 0.000 0.277 67 D C -0.309 175.990 176.300 -0.002 0.000 1.261 67 D CA 0.552 54.551 54.000 -0.002 0.000 0.759 67 D CB 0.836 41.636 40.800 0.000 0.000 1.279 67 D HN 1.021 nan 8.370 nan 0.000 0.420 68 A N 0.225 123.049 122.820 0.006 0.000 2.739 68 A HA -0.061 4.258 4.320 -0.002 0.000 0.296 68 A C 1.554 179.146 177.584 0.012 0.000 1.488 68 A CA 2.107 54.150 52.037 0.009 0.000 0.746 68 A CB -2.192 16.811 19.000 0.004 0.000 1.047 68 A HN 1.004 nan 8.150 nan 0.000 0.477 69 G N -0.302 108.508 108.800 0.017 0.000 2.476 69 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.218 69 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.218 69 G C 1.400 176.325 174.900 0.043 0.000 1.164 69 G CA 1.400 46.515 45.100 0.024 0.000 0.768 69 G HN 0.770 nan 8.290 nan 0.000 0.560 70 K N -0.199 120.230 120.400 0.048 0.000 2.057 70 K HA 0.082 4.401 4.320 -0.002 0.000 0.206 70 K C 2.464 179.103 176.600 0.064 0.000 1.050 70 K CA 0.884 57.210 56.287 0.066 0.000 0.935 70 K CB -0.191 32.344 32.500 0.059 0.000 0.715 70 K HN 0.347 nan 8.250 nan 0.000 0.439 71 I N 0.957 121.552 120.570 0.041 0.000 2.163 71 I HA -0.272 3.896 4.170 -0.002 0.000 0.240 71 I C 2.214 178.341 176.117 0.016 0.000 1.081 71 I CA 1.217 62.535 61.300 0.030 0.000 1.353 71 I CB -0.198 37.814 38.000 0.019 0.000 1.054 71 I HN 0.093 nan 8.210 nan 0.000 0.407 72 L N -0.327 120.897 121.223 0.002 0.000 2.093 72 L HA -0.201 4.137 4.340 -0.002 0.000 0.208 72 L C 2.740 179.584 176.870 -0.044 0.000 1.085 72 L CA 1.220 56.044 54.840 -0.027 0.000 0.755 72 L CB -0.475 41.562 42.059 -0.036 0.000 0.904 72 L HN 0.251 nan 8.230 nan 0.000 0.435 73 S N -0.131 115.570 115.700 0.002 0.000 2.356 73 S HA -0.234 4.234 4.470 -0.002 0.000 0.223 73 S C 2.182 176.822 174.600 0.068 0.000 1.032 73 S CA 1.351 59.571 58.200 0.035 0.000 1.005 73 S CB -0.141 63.169 63.200 0.184 0.000 0.867 73 S HN 0.304 nan 8.310 nan 0.000 0.449 74 R N 0.019 120.576 120.500 0.095 0.000 2.105 74 R HA -0.056 4.282 4.340 -0.002 0.000 0.239 74 R C 2.424 178.701 176.300 -0.038 0.000 1.135 74 R CA 1.829 57.970 56.100 0.067 0.000 0.967 74 R CB -0.301 30.071 30.300 0.120 0.000 0.861 74 R HN 0.473 nan 8.270 nan 0.000 0.442 75 M N -0.589 118.986 119.600 -0.041 0.000 2.108 75 M HA -0.252 4.227 4.480 -0.002 0.000 0.261 75 M C 2.519 178.739 176.300 -0.133 0.000 1.066 75 M CA 1.582 56.842 55.300 -0.067 0.000 1.107 75 M CB -0.244 32.323 32.600 -0.055 0.000 1.356 75 M HN 0.322 nan 8.290 nan 0.000 0.406 76 C N -0.516 118.657 119.300 -0.212 0.000 2.446 76 C HA -0.114 4.344 4.460 -0.002 0.000 0.277 76 C C 2.498 177.236 174.990 -0.420 0.000 1.275 76 C CA 0.520 59.338 59.018 -0.334 0.000 1.727 76 C CB -1.057 26.405 27.740 -0.463 0.000 2.010 76 C HN 0.436 nan 8.230 nan 0.000 0.486 77 F N 1.192 120.918 119.950 -0.375 0.000 2.259 77 F HA -0.044 4.481 4.527 -0.002 0.000 0.298 77 F C 2.365 177.758 175.800 -0.679 0.000 1.088 77 F CA 1.228 58.818 58.000 -0.682 0.000 1.358 77 F CB -0.808 37.440 39.000 -1.252 0.000 1.040 77 F HN 0.327 nan 8.300 nan 0.000 0.505 78 E N -0.197 119.813 120.200 -0.317 0.000 2.204 78 E HA -0.116 4.233 4.350 -0.002 0.000 0.194 78 E C 1.981 178.573 176.600 -0.013 0.000 0.989 78 E CA 0.806 57.178 56.400 -0.047 0.000 0.824 78 E CB -0.203 29.516 29.700 0.031 0.000 0.756 78 E HN 0.313 nan 8.360 nan 0.000 0.477 79 A N 0.663 123.442 122.820 -0.068 0.000 2.278 79 A HA 0.024 4.343 4.320 -0.002 0.000 0.212 79 A C 0.164 177.726 177.584 -0.036 0.000 1.213 79 A CA 0.347 52.356 52.037 -0.047 0.000 0.840 79 A CB -0.448 18.509 19.000 -0.071 0.000 0.866 79 A HN 0.407 nan 8.150 nan 0.000 0.489 80 N N -2.604 116.086 118.700 -0.017 0.000 2.937 80 N HA -0.142 4.596 4.740 -0.002 0.000 0.248 80 N C 0.210 175.726 175.510 0.010 0.000 1.069 80 N CA 0.138 53.207 53.050 0.032 0.000 0.822 80 N CB -1.780 36.729 38.487 0.037 0.000 1.122 80 N HN 0.708 nan 8.380 nan 0.000 0.554 81 A N 0.291 123.070 122.820 -0.068 0.000 2.520 81 A HA 0.098 4.417 4.320 -0.002 0.000 0.235 81 A C 1.000 178.631 177.584 0.079 0.000 1.065 81 A CA 0.568 52.537 52.037 -0.113 0.000 0.764 81 A CB 0.326 19.103 19.000 -0.372 0.000 1.002 81 A HN 0.269 nan 8.150 nan 0.000 0.502 82 D N 0.016 120.448 120.400 0.054 0.000 2.338 82 D HA 0.041 4.679 4.640 -0.002 0.000 0.224 82 D C -0.407 176.198 176.300 0.508 0.000 0.967 82 D CA 0.984 55.095 54.000 0.184 0.000 0.896 82 D CB 0.171 40.879 40.800 -0.153 0.000 1.028 82 D HN 0.628 nan 8.370 nan 0.000 0.493 83 W N 1.340 122.685 121.300 0.075 0.000 2.844 83 W HA 0.462 5.120 4.660 -0.003 0.000 0.340 83 W C -0.282 176.164 176.519 -0.122 0.000 1.093 83 W CA -1.376 55.999 57.345 0.050 0.000 1.212 83 W CB 0.880 30.353 29.460 0.022 0.000 1.422 83 W HN -0.359 nan 8.180 nan 0.000 0.515 84 V N -0.525 119.448 119.914 0.100 0.000 2.876 84 V HA 0.885 5.004 4.120 -0.002 0.000 0.312 84 V C -0.190 175.879 176.094 -0.041 0.000 1.085 84 V CA -1.025 61.230 62.300 -0.075 0.000 0.945 84 V CB 1.294 32.962 31.823 -0.257 0.000 1.017 84 V HN 0.553 nan 8.190 nan 0.000 0.428 85 T N 0.760 115.271 114.554 -0.073 0.000 2.907 85 T HA 0.805 5.154 4.350 -0.002 0.000 0.284 85 T C -0.457 174.168 174.700 -0.125 0.000 1.004 85 T CA -0.679 61.360 62.100 -0.103 0.000 1.063 85 T CB 1.524 70.339 68.868 -0.088 0.000 0.992 85 T HN 1.017 nan 8.240 nan 0.000 0.483 86 V N 3.409 123.220 119.914 -0.173 0.000 2.531 86 V HA 0.420 4.539 4.120 -0.002 0.000 0.301 86 V C -0.014 175.934 176.094 -0.242 0.000 1.034 86 V CA -1.050 61.143 62.300 -0.178 0.000 0.865 86 V CB 1.531 33.251 31.823 -0.172 0.000 0.995 86 V HN 0.978 nan 8.190 nan 0.000 0.424 87 I N 5.015 125.469 120.570 -0.194 0.000 2.634 87 I HA 0.092 4.261 4.170 -0.002 0.000 0.284 87 I C 1.635 177.619 176.117 -0.222 0.000 1.124 87 I CA 0.167 61.340 61.300 -0.212 0.000 1.417 87 I CB 1.140 39.048 38.000 -0.153 0.000 1.396 87 I HN 0.968 nan 8.210 nan 0.000 0.571 88 C N 4.263 123.401 119.300 -0.270 0.000 2.432 88 C HA -0.094 4.365 4.460 -0.002 0.000 0.282 88 C C 2.511 177.561 174.990 0.100 0.000 1.388 88 C CA 0.464 59.338 59.018 -0.240 0.000 1.777 88 C CB -2.466 25.082 27.740 -0.321 0.000 1.882 88 C HN 0.908 nan 8.230 nan 0.000 0.520 89 C N 1.273 120.607 119.300 0.057 0.000 2.626 89 C HA 0.618 5.076 4.460 -0.002 0.000 0.266 89 C C 1.611 176.652 174.990 0.085 0.000 1.317 89 C CA -0.726 58.357 59.018 0.108 0.000 1.716 89 C CB -2.349 25.439 27.740 0.079 0.000 1.819 89 C HN 0.754 nan 8.230 nan 0.000 0.578 90 A N 1.534 124.384 122.820 0.051 0.000 2.483 90 A HA 0.307 4.626 4.320 -0.002 0.000 0.238 90 A C 0.149 177.788 177.584 0.091 0.000 1.070 90 A CA 0.201 52.264 52.037 0.044 0.000 0.770 90 A CB -0.114 18.889 19.000 0.005 0.000 1.008 90 A HN 0.672 nan 8.150 nan 0.000 0.497 91 D N 0.624 121.066 120.400 0.070 0.000 2.548 91 D HA -0.033 4.606 4.640 -0.002 0.000 0.231 91 D C 1.069 177.431 176.300 0.104 0.000 1.142 91 D CA 0.251 54.298 54.000 0.078 0.000 0.866 91 D CB 0.255 41.087 40.800 0.053 0.000 1.190 91 D HN 0.404 nan 8.370 nan 0.000 0.469 92 I N 3.148 123.790 120.570 0.120 0.000 2.423 92 I HA -0.236 3.932 4.170 -0.002 0.000 0.254 92 I C 1.445 177.628 176.117 0.110 0.000 1.151 92 I CA 1.369 62.759 61.300 0.149 0.000 1.421 92 I CB -0.355 37.717 38.000 0.120 0.000 1.079 92 I HN 0.469 nan 8.210 nan 0.000 0.431 93 N N -0.404 118.342 118.700 0.077 0.000 2.396 93 N HA -0.098 4.641 4.740 -0.002 0.000 0.180 93 N C 1.667 177.210 175.510 0.054 0.000 1.028 93 N CA 1.545 54.631 53.050 0.060 0.000 0.893 93 N CB -0.257 38.258 38.487 0.046 0.000 0.967 93 N HN 0.408 nan 8.380 nan 0.000 0.440 94 T N 1.286 115.872 114.554 0.052 0.000 2.674 94 T HA -0.061 4.288 4.350 -0.002 0.000 0.265 94 T C 2.099 176.820 174.700 0.035 0.000 1.039 94 T CA 1.381 63.503 62.100 0.037 0.000 1.150 94 T CB -0.268 68.615 68.868 0.025 0.000 0.864 94 T HN 0.302 nan 8.240 nan 0.000 0.427 95 A N 1.624 124.470 122.820 0.044 0.000 1.908 95 A HA -0.141 4.178 4.320 -0.002 0.000 0.218 95 A C 2.269 179.883 177.584 0.051 0.000 1.181 95 A CA 1.702 53.755 52.037 0.028 0.000 0.627 95 A CB -0.472 18.552 19.000 0.041 0.000 0.818 95 A HN 0.443 nan 8.150 nan 0.000 0.445 96 K N -0.912 119.531 120.400 0.071 0.000 2.057 96 K HA -0.086 4.233 4.320 -0.002 0.000 0.207 96 K C 2.161 178.793 176.600 0.054 0.000 1.049 96 K CA 1.021 57.347 56.287 0.066 0.000 0.931 96 K CB -0.460 32.079 32.500 0.065 0.000 0.714 96 K HN 0.474 nan 8.250 nan 0.000 0.440 97 G N 1.083 109.915 108.800 0.052 0.000 2.446 97 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.217 97 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.217 97 G C 1.599 176.539 174.900 0.067 0.000 1.168 97 G CA 1.090 46.222 45.100 0.053 0.000 0.771 97 G HN 0.373 nan 8.290 nan 0.000 0.551 98 A N 0.250 123.110 122.820 0.068 0.000 1.902 98 A HA 0.068 4.386 4.320 -0.002 0.000 0.217 98 A C 2.364 180.017 177.584 0.115 0.000 1.181 98 A CA 1.672 53.770 52.037 0.102 0.000 0.623 98 A CB -0.459 18.585 19.000 0.074 0.000 0.818 98 A HN 0.403 nan 8.150 nan 0.000 0.443 99 L N 0.196 121.461 121.223 0.071 0.000 2.046 99 L HA -0.172 4.166 4.340 -0.002 0.000 0.208 99 L C 1.663 178.552 176.870 0.032 0.000 1.077 99 L CA 2.357 57.227 54.840 0.051 0.000 0.747 99 L CB -0.672 41.410 42.059 0.040 0.000 0.896 99 L HN 0.350 nan 8.230 nan 0.000 0.432 100 D N -0.944 119.479 120.400 0.039 0.000 2.123 100 D HA -0.171 4.468 4.640 -0.002 0.000 0.196 100 D C 2.300 178.615 176.300 0.026 0.000 0.992 100 D CA 1.683 55.699 54.000 0.027 0.000 0.833 100 D CB -0.236 40.586 40.800 0.036 0.000 0.954 100 D HN 0.280 nan 8.370 nan 0.000 0.455 101 V N 1.389 121.340 119.914 0.061 0.000 2.379 101 V HA -0.174 3.944 4.120 -0.002 0.000 0.245 101 V C 2.564 178.632 176.094 -0.043 0.000 1.044 101 V CA 1.531 63.893 62.300 0.104 0.000 1.036 101 V CB -0.795 31.143 31.823 0.192 0.000 0.664 101 V HN 0.163 nan 8.190 nan 0.000 0.453 102 A N -0.017 122.691 122.820 -0.188 0.000 1.917 102 A HA -0.311 4.007 4.320 -0.002 0.000 0.219 102 A C 2.285 179.684 177.584 -0.308 0.000 1.182 102 A CA 2.350 54.038 52.037 -0.583 0.000 0.633 102 A CB -0.504 18.424 19.000 -0.121 0.000 0.819 102 A HN 0.550 nan 8.150 nan 0.000 0.448 103 K N -0.535 119.791 120.400 -0.122 0.000 2.097 103 K HA -0.131 4.188 4.320 -0.002 0.000 0.206 103 K C 1.957 178.500 176.600 -0.094 0.000 1.049 103 K CA 1.403 57.644 56.287 -0.077 0.000 0.933 103 K CB -0.161 32.315 32.500 -0.041 0.000 0.717 103 K HN 0.619 nan 8.250 nan 0.000 0.442 104 E N -0.318 119.820 120.200 -0.104 0.000 2.160 104 E HA -0.173 4.176 4.350 -0.002 0.000 0.195 104 E C 1.003 177.389 176.600 -0.357 0.000 0.991 104 E CA 1.103 57.376 56.400 -0.210 0.000 0.810 104 E CB -0.012 29.540 29.700 -0.247 0.000 0.742 104 E HN 0.282 nan 8.360 nan 0.000 0.466 105 F N 0.313 120.114 119.950 -0.248 0.000 2.641 105 F HA 0.184 4.710 4.527 -0.002 0.000 0.302 105 F C 0.350 176.062 175.800 -0.146 0.000 1.098 105 F CA -0.263 57.613 58.000 -0.206 0.000 1.318 105 F CB 0.263 39.063 39.000 -0.333 0.000 1.035 105 F HN -0.149 nan 8.300 nan 0.000 0.551 106 N N 0.529 119.221 118.700 -0.014 0.000 2.708 106 N HA -0.161 4.578 4.740 -0.002 0.000 0.249 106 N C 0.476 176.030 175.510 0.073 0.000 1.097 106 N CA 0.851 53.913 53.050 0.021 0.000 0.710 106 N CB -1.284 37.226 38.487 0.039 0.000 1.032 106 N HN 0.500 nan 8.380 nan 0.000 0.551 107 G N -0.948 107.856 108.800 0.007 0.000 2.702 107 G HA2 0.565 4.523 3.960 -0.002 0.000 0.254 107 G HA3 0.565 4.523 3.960 -0.002 0.000 0.254 107 G C -0.647 174.359 174.900 0.177 0.000 1.380 107 G CA 0.159 45.364 45.100 0.174 0.000 1.042 107 G HN 0.187 nan 8.290 nan 0.000 0.557 108 D N -2.776 117.834 120.400 0.350 0.000 2.599 108 D HA 0.515 5.153 4.640 -0.002 0.000 0.252 108 D C -1.176 175.212 176.300 0.147 0.000 1.232 108 D CA -0.277 53.799 54.000 0.128 0.000 0.819 108 D CB 2.186 42.924 40.800 -0.103 0.000 1.401 108 D HN 0.254 nan 8.370 nan 0.000 0.429 109 V N 1.796 121.708 119.914 -0.004 0.000 2.555 109 V HA 0.497 4.616 4.120 -0.002 0.000 0.302 109 V C -0.451 175.540 176.094 -0.172 0.000 1.038 109 V CA -0.663 61.618 62.300 -0.032 0.000 0.887 109 V CB 1.727 33.549 31.823 -0.003 0.000 0.991 109 V HN 0.446 nan 8.190 nan 0.000 0.434 110 Q N 3.815 123.498 119.800 -0.194 0.000 2.309 110 Q HA 0.594 4.933 4.340 -0.002 0.000 0.264 110 Q C -1.171 174.637 176.000 -0.320 0.000 1.008 110 Q CA -0.837 54.806 55.803 -0.267 0.000 0.853 110 Q CB 2.745 31.337 28.738 -0.243 0.000 1.314 110 Q HN 0.481 nan 8.270 nan 0.000 0.448 111 I N 2.128 122.411 120.570 -0.479 0.000 2.325 111 I HA 0.129 4.298 4.170 -0.002 0.000 0.291 111 I C 0.299 176.063 176.117 -0.588 0.000 1.019 111 I CA -0.039 60.852 61.300 -0.681 0.000 1.302 111 I CB 0.905 38.147 38.000 -1.263 0.000 1.401 111 I HN 0.608 nan 8.210 nan 0.000 0.485 112 E N 6.707 126.630 120.200 -0.462 0.000 2.152 112 E HA 0.320 4.669 4.350 -0.002 0.000 0.285 112 E C -0.732 175.605 176.600 -0.438 0.000 1.043 112 E CA -0.508 55.690 56.400 -0.336 0.000 0.839 112 E CB 1.267 30.801 29.700 -0.277 0.000 1.069 112 E HN 0.408 nan 8.360 nan 0.000 0.399 113 L N 3.168 124.135 121.223 -0.427 0.000 2.305 113 L HA 0.371 4.710 4.340 -0.002 0.000 0.281 113 L C 0.455 177.139 176.870 -0.310 0.000 1.085 113 L CA 0.113 54.612 54.840 -0.569 0.000 0.813 113 L CB 1.268 42.891 42.059 -0.727 0.000 1.157 113 L HN 0.493 nan 8.230 nan 0.000 0.436 114 T N 1.350 115.819 114.554 -0.142 0.000 2.831 114 T HA 0.557 4.906 4.350 -0.002 0.000 0.333 114 T C -0.228 174.515 174.700 0.072 0.000 1.684 114 T CA 0.405 62.477 62.100 -0.047 0.000 1.049 114 T CB 1.129 69.901 68.868 -0.161 0.000 1.518 114 T HN 1.141 nan 8.240 nan 0.000 0.491 115 G N 1.822 110.576 108.800 -0.076 0.000 2.598 115 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.244 115 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.244 115 G C -0.496 174.249 174.900 -0.257 0.000 1.302 115 G CA 0.488 45.493 45.100 -0.158 0.000 0.903 115 G HN 1.045 nan 8.290 nan 0.000 0.575 116 Y N 1.782 122.093 120.300 0.018 0.000 2.933 116 Y HA 0.329 4.878 4.550 -0.002 0.000 0.380 116 Y C 1.531 177.395 175.900 -0.061 0.000 1.056 116 Y CA -0.408 57.649 58.100 -0.072 0.000 1.704 116 Y CB -0.461 37.964 38.460 -0.059 0.000 1.558 116 Y HN 0.581 nan 8.280 nan 0.000 0.501 117 W N 1.135 122.428 121.300 -0.012 0.000 2.123 117 W HA 0.409 5.067 4.660 -0.003 0.000 0.351 117 W C -0.156 176.270 176.519 -0.156 0.000 1.292 117 W CA -0.203 57.118 57.345 -0.039 0.000 1.263 117 W CB 0.334 29.818 29.460 0.040 0.000 1.165 117 W HN 0.229 nan 8.180 nan 0.000 0.590 118 T N -1.587 112.970 114.554 0.004 0.000 2.930 118 T HA 0.342 4.690 4.350 -0.002 0.000 0.290 118 T C 0.234 174.850 174.700 -0.140 0.000 1.052 118 T CA -0.743 61.239 62.100 -0.196 0.000 1.017 118 T CB 1.501 70.342 68.868 -0.044 0.000 1.137 118 T HN 0.567 nan 8.240 nan 0.000 0.511 119 W N 0.046 121.386 121.300 0.067 0.000 2.402 119 W HA 0.126 4.784 4.660 -0.003 0.000 0.286 119 W C 2.947 179.493 176.519 0.046 0.000 1.221 119 W CA 1.049 58.472 57.345 0.130 0.000 1.257 119 W CB -0.574 28.940 29.460 0.090 0.000 1.120 119 W HN 1.023 nan 8.180 nan 0.000 0.551 120 E N 0.830 121.132 120.200 0.170 0.000 2.077 120 E HA -0.265 4.084 4.350 -0.002 0.000 0.193 120 E C 1.601 178.144 176.600 -0.096 0.000 0.989 120 E CA 1.847 58.276 56.400 0.049 0.000 0.800 120 E CB -0.926 28.790 29.700 0.026 0.000 0.746 120 E HN 0.575 nan 8.360 nan 0.000 0.452 121 Q N -0.687 118.983 119.800 -0.217 0.000 2.079 121 Q HA 0.056 4.394 4.340 -0.002 0.000 0.200 121 Q C 2.641 177.969 176.000 -1.121 0.000 0.974 121 Q CA 1.319 56.759 55.803 -0.605 0.000 0.840 121 Q CB -0.186 28.207 28.738 -0.574 0.000 0.898 121 Q HN 0.601 nan 8.270 nan 0.000 0.430 122 A N 0.594 123.014 122.820 -0.667 0.000 1.940 122 A HA -0.288 4.031 4.320 -0.002 0.000 0.219 122 A C 2.027 179.691 177.584 0.132 0.000 1.176 122 A CA 1.757 53.684 52.037 -0.184 0.000 0.631 122 A CB -0.528 18.729 19.000 0.429 0.000 0.814 122 A HN 0.266 nan 8.150 nan 0.000 0.446 123 Q N -0.243 119.598 119.800 0.068 0.000 2.119 123 Q HA -0.169 4.170 4.340 -0.002 0.000 0.201 123 Q C 2.148 178.150 176.000 0.005 0.000 0.972 123 Q CA 2.040 57.883 55.803 0.066 0.000 0.847 123 Q CB -0.404 28.370 28.738 0.059 0.000 0.903 123 Q HN 0.751 nan 8.270 nan 0.000 0.433 124 Q N -1.215 118.516 119.800 -0.116 0.000 2.061 124 Q HA -0.184 4.154 4.340 -0.002 0.000 0.204 124 Q C 1.702 177.720 176.000 0.029 0.000 0.984 124 Q CA 1.537 57.281 55.803 -0.099 0.000 0.846 124 Q CB -0.270 28.342 28.738 -0.211 0.000 0.902 124 Q HN 0.543 nan 8.270 nan 0.000 0.421 125 W N 0.847 122.236 121.300 0.149 0.000 2.338 125 W HA -0.142 4.517 4.660 -0.002 0.000 0.304 125 W C 2.085 178.712 176.519 0.180 0.000 1.212 125 W CA 0.612 58.061 57.345 0.173 0.000 1.264 125 W CB -0.776 28.803 29.460 0.199 0.000 1.142 125 W HN 0.190 nan 8.180 nan 0.000 0.512 126 R N 0.514 121.210 120.500 0.328 0.000 2.073 126 R HA -0.118 4.221 4.340 -0.002 0.000 0.234 126 R C 1.479 177.808 176.300 0.048 0.000 1.134 126 R CA 1.495 57.627 56.100 0.054 0.000 0.952 126 R CB -1.226 28.985 30.300 -0.149 0.000 0.850 126 R HN 0.191 nan 8.270 nan 0.000 0.433 127 D N 0.647 121.080 120.400 0.055 0.000 2.218 127 D HA -0.084 4.554 4.640 -0.002 0.000 0.204 127 D C 1.562 177.895 176.300 0.055 0.000 0.976 127 D CA 1.241 55.263 54.000 0.036 0.000 0.853 127 D CB -0.130 40.686 40.800 0.027 0.000 0.939 127 D HN 0.198 nan 8.370 nan 0.000 0.481 128 A N -0.116 122.762 122.820 0.098 0.000 2.168 128 A HA 0.313 4.632 4.320 -0.002 0.000 0.215 128 A C 1.846 179.481 177.584 0.085 0.000 1.152 128 A CA 1.358 53.456 52.037 0.103 0.000 0.716 128 A CB -0.210 18.883 19.000 0.155 0.000 0.794 128 A HN 0.288 nan 8.150 nan 0.000 0.465 129 G N -1.319 107.529 108.800 0.079 0.000 2.144 129 G HA2 -0.158 3.801 3.960 -0.002 0.000 0.218 129 G HA3 -0.158 3.801 3.960 -0.002 0.000 0.218 129 G C -0.035 174.904 174.900 0.066 0.000 0.988 129 G CA -0.030 45.100 45.100 0.049 0.000 0.659 129 G HN 0.284 nan 8.290 nan 0.000 0.522 130 I N 1.455 122.106 120.570 0.135 0.000 2.533 130 I HA 0.390 4.558 4.170 -0.002 0.000 0.284 130 I C 1.564 177.813 176.117 0.220 0.000 1.109 130 I CA 1.150 62.548 61.300 0.163 0.000 1.412 130 I CB 0.814 38.950 38.000 0.226 0.000 1.396 130 I HN 0.173 nan 8.210 nan 0.000 0.543 131 G N 6.113 114.984 108.800 0.119 0.000 3.228 131 G HA2 0.148 4.106 3.960 -0.002 0.000 0.245 131 G HA3 0.148 4.106 3.960 -0.002 0.000 0.245 131 G C 0.423 175.395 174.900 0.120 0.000 1.051 131 G CA -0.058 45.101 45.100 0.098 0.000 0.809 131 G HN 0.583 nan 8.290 nan 0.000 0.531 132 Q N 0.309 120.131 119.800 0.036 0.000 2.347 132 Q HA 0.540 4.879 4.340 -0.002 0.000 0.271 132 Q C -1.239 174.592 176.000 -0.280 0.000 1.064 132 Q CA -0.810 54.908 55.803 -0.143 0.000 0.800 132 Q CB 3.346 31.887 28.738 -0.327 0.000 1.304 132 Q HN 0.147 nan 8.270 nan 0.000 0.438 133 V N -1.266 118.440 119.914 -0.347 0.000 2.823 133 V HA 0.727 4.846 4.120 -0.002 0.000 0.312 133 V C -0.609 175.324 176.094 -0.268 0.000 1.072 133 V CA -0.856 61.159 62.300 -0.476 0.000 0.937 133 V CB 1.980 33.364 31.823 -0.731 0.000 1.013 133 V HN 0.471 nan 8.190 nan 0.000 0.430 134 V N 3.926 123.694 119.914 -0.242 0.000 2.328 134 V HA 0.333 4.452 4.120 -0.002 0.000 0.278 134 V C -0.710 175.373 176.094 -0.019 0.000 1.021 134 V CA -0.393 61.843 62.300 -0.107 0.000 0.838 134 V CB 0.912 32.706 31.823 -0.048 0.000 0.999 134 V HN 0.898 nan 8.190 nan 0.000 0.447 135 Y N 4.745 125.003 120.300 -0.070 0.000 2.504 135 Y HA 0.424 4.973 4.550 -0.002 0.000 0.351 135 Y C 0.237 176.223 175.900 0.144 0.000 0.988 135 Y CA -0.040 58.100 58.100 0.067 0.000 1.239 135 Y CB 0.263 38.808 38.460 0.141 0.000 1.128 135 Y HN 0.686 nan 8.280 nan 0.000 0.525 136 H N 4.706 123.708 119.070 -0.113 0.000 2.511 136 H HA 0.357 4.912 4.556 -0.002 0.000 0.328 136 H C -0.494 174.754 175.328 -0.133 0.000 1.044 136 H CA -0.813 55.222 56.048 -0.021 0.000 1.212 136 H CB 0.858 30.554 29.762 -0.110 0.000 1.428 136 H HN 0.586 nan 8.280 nan 0.000 0.483 137 R N 3.188 123.686 120.500 -0.004 0.000 2.248 137 R HA 0.165 4.504 4.340 -0.002 0.000 0.328 137 R C -0.206 176.044 176.300 -0.083 0.000 1.067 137 R CA -0.295 55.639 56.100 -0.276 0.000 0.924 137 R CB 0.498 30.323 30.300 -0.793 0.000 1.013 137 R HN 0.621 nan 8.270 nan 0.000 0.454 138 S N 3.117 118.762 115.700 -0.091 0.000 2.552 138 S HA -0.046 4.423 4.470 -0.002 0.000 0.289 138 S C 1.408 175.985 174.600 -0.037 0.000 1.304 138 S CA -0.154 58.015 58.200 -0.052 0.000 1.063 138 S CB 0.873 64.018 63.200 -0.091 0.000 0.848 138 S HN 0.862 nan 8.310 nan 0.000 0.499 139 R N 2.785 123.284 120.500 -0.002 0.000 2.103 139 R HA -0.141 4.198 4.340 -0.002 0.000 0.242 139 R C 0.959 177.249 176.300 -0.017 0.000 1.142 139 R CA 2.307 58.409 56.100 0.003 0.000 0.960 139 R CB -0.401 29.906 30.300 0.012 0.000 0.858 139 R HN 0.761 nan 8.270 nan 0.000 0.439 140 D N 0.070 120.452 120.400 -0.029 0.000 2.183 140 D HA -0.083 4.556 4.640 -0.002 0.000 0.203 140 D C 1.753 178.030 176.300 -0.038 0.000 0.969 140 D CA 1.241 55.223 54.000 -0.030 0.000 0.842 140 D CB -0.159 40.622 40.800 -0.033 0.000 0.957 140 D HN 0.398 nan 8.370 nan 0.000 0.484 141 A N 1.189 123.975 122.820 -0.057 0.000 1.902 141 A HA -0.234 4.085 4.320 -0.002 0.000 0.217 141 A C 2.171 179.715 177.584 -0.067 0.000 1.181 141 A CA 1.614 53.610 52.037 -0.070 0.000 0.623 141 A CB -0.727 18.213 19.000 -0.101 0.000 0.818 141 A HN 0.203 nan 8.150 nan 0.000 0.443 142 Q N -0.453 119.304 119.800 -0.071 0.000 2.096 142 Q HA -0.173 4.166 4.340 -0.002 0.000 0.204 142 Q C 2.129 178.115 176.000 -0.023 0.000 0.982 142 Q CA 1.718 57.488 55.803 -0.055 0.000 0.850 142 Q CB -0.331 28.387 28.738 -0.035 0.000 0.901 142 Q HN 0.601 nan 8.270 nan 0.000 0.422 143 A N 0.361 123.171 122.820 -0.017 0.000 2.015 143 A HA 0.041 4.360 4.320 -0.002 0.000 0.219 143 A C 1.969 179.548 177.584 -0.008 0.000 1.163 143 A CA 1.294 53.327 52.037 -0.006 0.000 0.646 143 A CB -0.443 18.554 19.000 -0.006 0.000 0.806 143 A HN 0.478 nan 8.150 nan 0.000 0.448 144 A N -1.605 121.205 122.820 -0.016 0.000 2.302 144 A HA 0.445 4.763 4.320 -0.002 0.000 0.219 144 A C 1.554 179.130 177.584 -0.013 0.000 1.243 144 A CA 0.979 53.007 52.037 -0.014 0.000 0.856 144 A CB -1.028 17.961 19.000 -0.018 0.000 0.893 144 A HN 1.801 nan 8.150 nan 0.000 0.491 145 G N -1.534 107.258 108.800 -0.013 0.000 2.141 145 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.231 145 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.231 145 G C 0.159 175.049 174.900 -0.017 0.000 0.984 145 G CA 0.036 45.132 45.100 -0.007 0.000 0.660 145 G HN 0.729 nan 8.290 nan 0.000 0.525 146 V N 1.199 121.089 119.914 -0.040 0.000 2.521 146 V HA 0.576 4.695 4.120 -0.002 0.000 0.286 146 V C 0.966 177.011 176.094 -0.083 0.000 1.034 146 V CA 0.410 62.672 62.300 -0.063 0.000 1.045 146 V CB 1.092 32.857 31.823 -0.097 0.000 0.974 146 V HN 1.073 nan 8.190 nan 0.000 0.480 147 A N 5.000 127.794 122.820 -0.044 0.000 2.294 147 A HA 0.680 4.999 4.320 -0.002 0.000 0.330 147 A C -0.799 176.784 177.584 -0.001 0.000 1.133 147 A CA -0.732 51.303 52.037 -0.002 0.000 0.836 147 A CB 0.527 19.565 19.000 0.064 0.000 1.190 147 A HN 0.824 nan 8.150 nan 0.000 0.492 148 W N 0.648 122.019 121.300 0.118 0.000 2.210 148 W HA 0.450 5.110 4.660 -0.001 0.000 0.330 148 W C 0.857 177.420 176.519 0.074 0.000 1.334 148 W CA 1.616 59.048 57.345 0.144 0.000 1.227 148 W CB 0.948 30.510 29.460 0.170 0.000 1.178 148 W HN 1.004 nan 8.180 nan 0.000 0.560 149 G N -0.078 108.932 108.800 0.350 0.000 2.731 149 G HA2 0.404 4.363 3.960 -0.002 0.000 0.309 149 G HA3 0.404 4.363 3.960 -0.002 0.000 0.309 149 G C 0.342 175.336 174.900 0.158 0.000 1.273 149 G CA 0.066 45.279 45.100 0.188 0.000 0.798 149 G HN 0.412 nan 8.290 nan 0.000 0.509 150 E N -0.808 119.456 120.200 0.105 0.000 2.077 150 E HA 0.046 4.395 4.350 -0.002 0.000 0.193 150 E C 2.632 179.301 176.600 0.116 0.000 0.989 150 E CA 2.616 59.066 56.400 0.084 0.000 0.800 150 E CB -0.808 28.929 29.700 0.061 0.000 0.746 150 E HN 1.393 nan 8.360 nan 0.000 0.452 151 A N 1.393 124.297 122.820 0.141 0.000 1.972 151 A HA -0.176 4.142 4.320 -0.002 0.000 0.219 151 A C 2.040 179.765 177.584 0.234 0.000 1.169 151 A CA 1.738 53.876 52.037 0.169 0.000 0.635 151 A CB -0.266 18.828 19.000 0.157 0.000 0.810 151 A HN 0.484 nan 8.150 nan 0.000 0.446 152 D N 0.256 120.823 120.400 0.278 0.000 2.117 152 D HA -0.126 4.513 4.640 -0.002 0.000 0.198 152 D C 1.866 178.246 176.300 0.132 0.000 0.982 152 D CA 1.038 55.226 54.000 0.314 0.000 0.828 152 D CB -0.285 40.869 40.800 0.589 0.000 0.967 152 D HN 0.321 nan 8.370 nan 0.000 0.464 153 I N 1.528 122.186 120.570 0.147 0.000 2.226 153 I HA -0.189 3.980 4.170 -0.002 0.000 0.245 153 I C 2.386 178.568 176.117 0.109 0.000 1.100 153 I CA 1.126 62.490 61.300 0.107 0.000 1.374 153 I CB -1.503 36.525 38.000 0.046 0.000 1.057 153 I HN -0.024 nan 8.210 nan 0.000 0.413 154 T N 1.398 116.024 114.554 0.121 0.000 2.708 154 T HA -0.133 4.216 4.350 -0.002 0.000 0.266 154 T C 2.067 176.880 174.700 0.188 0.000 1.037 154 T CA 1.688 63.862 62.100 0.125 0.000 1.146 154 T CB -0.356 68.581 68.868 0.115 0.000 0.865 154 T HN 0.450 nan 8.240 nan 0.000 0.435 155 A N 0.968 123.959 122.820 0.285 0.000 1.902 155 A HA -0.019 4.299 4.320 -0.002 0.000 0.217 155 A C 2.301 180.140 177.584 0.425 0.000 1.181 155 A CA 1.256 53.608 52.037 0.525 0.000 0.623 155 A CB -0.794 18.592 19.000 0.642 0.000 0.818 155 A HN 0.521 nan 8.150 nan 0.000 0.443 156 I N -0.573 120.070 120.570 0.121 0.000 2.252 156 I HA -0.261 3.908 4.170 -0.002 0.000 0.245 156 I C 2.441 178.657 176.117 0.165 0.000 1.102 156 I CA 1.503 62.840 61.300 0.062 0.000 1.385 156 I CB -0.211 37.745 38.000 -0.075 0.000 1.064 156 I HN 0.285 nan 8.210 nan 0.000 0.414 157 K N 0.245 120.737 120.400 0.153 0.000 2.097 157 K HA -0.199 4.120 4.320 -0.002 0.000 0.206 157 K C 2.278 178.964 176.600 0.142 0.000 1.049 157 K CA 1.192 57.559 56.287 0.134 0.000 0.933 157 K CB -0.193 32.366 32.500 0.099 0.000 0.717 157 K HN 0.215 nan 8.250 nan 0.000 0.442 158 R N 1.165 121.764 120.500 0.164 0.000 2.090 158 R HA -0.049 4.289 4.340 -0.002 0.000 0.228 158 R C 2.203 178.673 176.300 0.283 0.000 1.110 158 R CA 0.845 57.006 56.100 0.103 0.000 0.973 158 R CB -0.141 30.073 30.300 -0.143 0.000 0.869 158 R HN 0.091 nan 8.270 nan 0.000 0.440 159 L N 0.032 121.560 121.223 0.508 0.000 2.042 159 L HA -0.188 4.151 4.340 -0.002 0.000 0.210 159 L C 2.655 179.795 176.870 0.451 0.000 1.076 159 L CA 1.606 56.817 54.840 0.619 0.000 0.749 159 L CB -0.513 41.864 42.059 0.531 0.000 0.893 159 L HN 0.262 nan 8.230 nan 0.000 0.432 160 S N -0.405 115.464 115.700 0.281 0.000 2.368 160 S HA -0.207 4.261 4.470 -0.002 0.000 0.225 160 S C 1.657 176.329 174.600 0.120 0.000 1.030 160 S CA 1.607 59.916 58.200 0.180 0.000 0.999 160 S CB -0.237 63.040 63.200 0.129 0.000 0.844 160 S HN 0.399 nan 8.310 nan 0.000 0.459 161 D N 0.978 121.444 120.400 0.110 0.000 2.219 161 D HA -0.008 4.630 4.640 -0.002 0.000 0.205 161 D C 1.715 178.031 176.300 0.026 0.000 0.970 161 D CA 0.922 54.954 54.000 0.053 0.000 0.851 161 D CB -0.286 40.534 40.800 0.034 0.000 0.943 161 D HN 0.494 nan 8.370 nan 0.000 0.488 162 M N -0.963 118.671 119.600 0.056 0.000 2.630 162 M HA 0.071 4.550 4.480 -0.002 0.000 0.254 162 M C 1.199 177.379 176.300 -0.200 0.000 1.092 162 M CA 0.918 56.199 55.300 -0.032 0.000 1.087 162 M CB 0.429 33.067 32.600 0.063 0.000 1.453 162 M HN 0.150 nan 8.290 nan 0.000 0.509 163 G N 0.101 108.818 108.800 -0.138 0.000 2.179 163 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.220 163 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.220 163 G C -0.047 174.738 174.900 -0.191 0.000 0.990 163 G CA -0.728 44.268 45.100 -0.173 0.000 0.646 163 G HN 0.379 nan 8.290 nan 0.000 0.517 164 F N 1.525 121.488 119.950 0.022 0.000 2.429 164 F HA 0.469 4.994 4.527 -0.003 0.000 0.348 164 F C 1.217 176.973 175.800 -0.073 0.000 1.109 164 F CA -0.308 57.679 58.000 -0.022 0.000 1.232 164 F CB 0.810 39.822 39.000 0.020 0.000 1.157 164 F HN -0.180 nan 8.300 nan 0.000 0.564 165 K N 2.385 122.811 120.400 0.042 0.000 2.312 165 K HA 0.376 4.695 4.320 -0.002 0.000 0.287 165 K C -0.991 175.579 176.600 -0.051 0.000 1.062 165 K CA -0.413 55.793 56.287 -0.135 0.000 0.934 165 K CB 1.122 33.288 32.500 -0.557 0.000 1.027 165 K HN 0.304 nan 8.250 nan 0.000 0.478 166 V N 3.385 123.293 119.914 -0.011 0.000 2.370 166 V HA 0.143 4.262 4.120 -0.002 0.000 0.283 166 V C 0.139 176.178 176.094 -0.091 0.000 1.023 166 V CA -0.727 61.555 62.300 -0.029 0.000 0.857 166 V CB 1.514 33.341 31.823 0.008 0.000 0.985 166 V HN 0.740 nan 8.190 nan 0.000 0.443 167 T N 4.708 119.200 114.554 -0.104 0.000 2.845 167 T HA 0.532 4.881 4.350 -0.002 0.000 0.288 167 T C -0.174 174.415 174.700 -0.185 0.000 0.980 167 T CA -0.221 61.771 62.100 -0.180 0.000 1.071 167 T CB 1.495 70.288 68.868 -0.126 0.000 0.941 167 T HN 0.381 nan 8.240 nan 0.000 0.487 168 V N 2.897 122.624 119.914 -0.311 0.000 2.495 168 V HA 0.783 4.901 4.120 -0.002 0.000 0.298 168 V C 0.239 176.282 176.094 -0.085 0.000 1.031 168 V CA -0.509 61.658 62.300 -0.221 0.000 0.871 168 V CB 1.866 33.333 31.823 -0.593 0.000 0.988 168 V HN 1.001 nan 8.190 nan 0.000 0.432 169 T N 2.207 116.804 114.554 0.072 0.000 2.840 169 T HA 0.743 5.092 4.350 -0.002 0.000 0.317 169 T C -0.586 174.329 174.700 0.359 0.000 1.401 169 T CA 0.185 62.340 62.100 0.091 0.000 1.028 169 T CB 1.816 70.560 68.868 -0.207 0.000 1.317 169 T HN 1.668 nan 8.240 nan 0.000 0.495 170 G N 0.745 109.750 108.800 0.342 0.000 2.273 170 G HA2 0.451 4.409 3.960 -0.002 0.000 0.208 170 G HA3 0.451 4.409 3.960 -0.002 0.000 0.208 170 G C 0.738 175.845 174.900 0.345 0.000 1.779 170 G CA 0.451 45.727 45.100 0.293 0.000 1.173 170 G HN 1.911 nan 8.290 nan 0.000 0.616 171 G N 0.085 109.025 108.800 0.233 0.000 2.283 171 G HA2 -0.202 3.756 3.960 -0.002 0.000 0.280 171 G HA3 -0.202 3.756 3.960 -0.002 0.000 0.280 171 G C 0.701 175.788 174.900 0.312 0.000 1.029 171 G CA 0.556 45.789 45.100 0.223 0.000 0.840 171 G HN 1.431 nan 8.290 nan 0.000 0.505 172 L N -0.053 121.366 121.223 0.327 0.000 2.499 172 L HA 0.413 4.752 4.340 -0.002 0.000 0.273 172 L C 1.052 178.115 176.870 0.322 0.000 1.195 172 L CA 0.515 55.545 54.840 0.318 0.000 0.882 172 L CB 0.663 42.860 42.059 0.230 0.000 1.133 172 L HN 0.435 nan 8.230 nan 0.000 0.483 173 A N 2.766 125.742 122.820 0.259 0.000 2.322 173 A HA 0.445 4.764 4.320 -0.002 0.000 0.327 173 A C 0.486 178.051 177.584 -0.032 0.000 1.134 173 A CA -0.695 51.447 52.037 0.175 0.000 0.831 173 A CB 1.106 20.169 19.000 0.106 0.000 1.288 173 A HN 0.676 nan 8.150 nan 0.000 0.472 174 L N 0.275 121.306 121.223 -0.321 0.000 2.043 174 L HA -0.163 4.176 4.340 -0.002 0.000 0.212 174 L C 1.978 178.683 176.870 -0.276 0.000 1.075 174 L CA 2.425 56.913 54.840 -0.588 0.000 0.752 174 L CB -0.687 41.042 42.059 -0.550 0.000 0.891 174 L HN 0.850 nan 8.230 nan 0.000 0.432 175 E N -0.355 119.757 120.200 -0.145 0.000 2.333 175 E HA -0.178 4.171 4.350 -0.002 0.000 0.198 175 E C 1.710 178.277 176.600 -0.054 0.000 1.007 175 E CA 1.048 57.399 56.400 -0.082 0.000 0.845 175 E CB -0.321 29.356 29.700 -0.037 0.000 0.766 175 E HN 0.558 nan 8.360 nan 0.000 0.507 176 D N -0.354 120.026 120.400 -0.033 0.000 2.249 176 D HA -0.017 4.622 4.640 -0.002 0.000 0.205 176 D C 1.811 178.110 176.300 -0.003 0.000 0.962 176 D CA 0.337 54.331 54.000 -0.010 0.000 0.860 176 D CB 0.038 40.861 40.800 0.038 0.000 0.955 176 D HN 0.230 nan 8.370 nan 0.000 0.505 177 L N 0.928 122.129 121.223 -0.036 0.000 2.042 177 L HA -0.136 4.203 4.340 -0.002 0.000 0.210 177 L C -0.483 176.461 176.870 0.123 0.000 1.076 177 L CA 1.266 56.125 54.840 0.031 0.000 0.749 177 L CB -1.772 40.219 42.059 -0.114 0.000 0.893 177 L HN 0.015 nan 8.230 nan 0.000 0.432 178 P HA -0.176 nan 4.420 nan 0.000 0.225 178 P C 1.699 178.911 177.300 -0.148 0.000 1.148 178 P CA 0.830 63.871 63.100 -0.099 0.000 0.779 178 P CB 0.040 31.674 31.700 -0.109 0.000 0.780 179 L N -1.377 119.692 121.223 -0.257 0.000 2.127 179 L HA -0.104 4.235 4.340 -0.002 0.000 0.211 179 L C 1.501 178.052 176.870 -0.532 0.000 1.089 179 L CA 1.899 56.443 54.840 -0.494 0.000 0.757 179 L CB -1.154 40.389 42.059 -0.859 0.000 0.899 179 L HN -0.083 nan 8.230 nan 0.000 0.434 180 F N -0.906 119.095 119.950 0.085 0.000 2.727 180 F HA 0.213 4.739 4.527 -0.003 0.000 0.302 180 F C 1.224 177.173 175.800 0.249 0.000 1.097 180 F CA -0.422 57.718 58.000 0.234 0.000 1.330 180 F CB -0.438 38.841 39.000 0.465 0.000 1.084 180 F HN -0.124 nan 8.300 nan 0.000 0.578 181 K N 0.815 121.223 120.400 0.014 0.000 2.485 181 K HA 0.243 4.562 4.320 -0.002 0.000 0.277 181 K C 1.309 177.811 176.600 -0.164 0.000 0.990 181 K CA 1.183 57.225 56.287 -0.408 0.000 0.994 181 K CB 0.212 32.448 32.500 -0.440 0.000 0.906 181 K HN 0.419 nan 8.250 nan 0.000 0.488 182 G N 3.298 111.969 108.800 -0.214 0.000 2.213 182 G HA2 -0.238 3.720 3.960 -0.002 0.000 0.236 182 G HA3 -0.238 3.720 3.960 -0.002 0.000 0.236 182 G C 0.082 175.067 174.900 0.141 0.000 0.991 182 G CA 0.143 45.224 45.100 -0.032 0.000 0.629 182 G HN 0.570 nan 8.290 nan 0.000 0.517 183 I N 2.558 123.310 120.570 0.303 0.000 2.359 183 I HA 0.356 4.525 4.170 -0.002 0.000 0.294 183 I C -1.865 174.505 176.117 0.421 0.000 0.987 183 I CA -2.520 58.973 61.300 0.321 0.000 1.225 183 I CB 2.017 40.199 38.000 0.303 0.000 1.366 183 I HN -0.140 nan 8.210 nan 0.000 0.466 184 P HA 0.149 nan 4.420 nan 0.000 0.230 184 P C -0.274 177.031 177.300 0.009 0.000 1.791 184 P CA -0.170 63.025 63.100 0.160 0.000 1.020 184 P CB -0.437 31.333 31.700 0.116 0.000 1.977 185 I N 1.678 122.182 120.570 -0.110 0.000 2.710 185 I HA -0.065 4.104 4.170 -0.002 0.000 0.286 185 I C 2.174 178.086 176.117 -0.343 0.000 1.181 185 I CA 0.290 61.384 61.300 -0.343 0.000 1.430 185 I CB -0.397 37.150 38.000 -0.755 0.000 1.367 185 I HN 0.410 nan 8.210 nan 0.000 0.577 186 H N 5.838 124.700 119.070 -0.346 0.000 2.372 186 H HA 0.161 4.716 4.556 -0.002 0.000 0.301 186 H C -0.399 174.760 175.328 -0.281 0.000 1.065 186 H CA 0.788 56.687 56.048 -0.247 0.000 1.364 186 H CB 0.944 30.610 29.762 -0.160 0.000 1.406 186 H HN 0.346 nan 8.280 nan 0.000 0.521 187 V N 0.902 120.551 119.914 -0.442 0.000 2.891 187 V HA 0.198 4.316 4.120 -0.002 0.000 0.304 187 V C -1.339 174.435 176.094 -0.534 0.000 1.171 187 V CA -0.681 61.361 62.300 -0.429 0.000 0.943 187 V CB 2.114 33.770 31.823 -0.277 0.000 1.037 187 V HN 0.127 nan 8.190 nan 0.000 0.427 188 F N 4.030 123.829 119.950 -0.252 0.000 2.436 188 F HA 0.643 5.169 4.527 -0.002 0.000 0.340 188 F C 0.282 175.950 175.800 -0.219 0.000 1.113 188 F CA -0.547 57.308 58.000 -0.241 0.000 1.022 188 F CB 1.557 40.433 39.000 -0.207 0.000 1.128 188 F HN 0.238 nan 8.300 nan 0.000 0.466 189 I N 3.185 123.747 120.570 -0.013 0.000 2.392 189 I HA 0.614 4.782 4.170 -0.002 0.000 0.295 189 I C -0.277 175.766 176.117 -0.125 0.000 0.985 189 I CA -0.665 60.581 61.300 -0.089 0.000 1.221 189 I CB 1.528 39.471 38.000 -0.094 0.000 1.366 189 I HN 0.618 nan 8.210 nan 0.000 0.467 190 A N 4.103 126.785 122.820 -0.231 0.000 2.343 190 A HA 0.766 5.085 4.320 -0.002 0.000 0.308 190 A C 0.197 177.676 177.584 -0.174 0.000 1.092 190 A CA -0.278 51.594 52.037 -0.276 0.000 0.751 190 A CB 1.388 19.979 19.000 -0.681 0.000 1.203 190 A HN 0.870 nan 8.150 nan 0.000 0.452 191 G N 0.764 109.512 108.800 -0.088 0.000 2.534 191 G HA2 0.132 4.090 3.960 -0.002 0.000 0.224 191 G HA3 0.132 4.090 3.960 -0.002 0.000 0.224 191 G C 1.165 176.045 174.900 -0.034 0.000 1.822 191 G CA 0.085 45.152 45.100 -0.056 0.000 0.805 191 G HN 0.665 nan 8.290 nan 0.000 0.649 192 R N 0.529 121.030 120.500 0.001 0.000 2.103 192 R HA -0.068 4.271 4.340 -0.002 0.000 0.242 192 R C 2.834 179.155 176.300 0.034 0.000 1.142 192 R CA 1.698 57.810 56.100 0.020 0.000 0.960 192 R CB -0.389 29.933 30.300 0.038 0.000 0.858 192 R HN 0.296 nan 8.270 nan 0.000 0.439 193 S N 0.152 115.884 115.700 0.054 0.000 2.447 193 S HA -0.025 4.443 4.470 -0.002 0.000 0.233 193 S C 1.757 176.420 174.600 0.106 0.000 1.006 193 S CA 0.858 59.131 58.200 0.122 0.000 0.957 193 S CB -0.022 63.328 63.200 0.251 0.000 0.773 193 S HN 0.232 nan 8.310 nan 0.000 0.507 194 I N 0.401 120.973 120.570 0.003 0.000 2.512 194 I HA 0.011 4.179 4.170 -0.002 0.000 0.247 194 I C 2.449 178.565 176.117 -0.001 0.000 1.094 194 I CA 0.485 61.780 61.300 -0.010 0.000 1.427 194 I CB -0.184 37.758 38.000 -0.098 0.000 1.149 194 I HN 0.075 nan 8.210 nan 0.000 0.438 195 R N 0.913 121.405 120.500 -0.014 0.000 2.096 195 R HA -0.137 4.202 4.340 -0.002 0.000 0.235 195 R C 0.917 177.221 176.300 0.007 0.000 1.127 195 R CA 1.314 57.410 56.100 -0.008 0.000 0.968 195 R CB -0.274 30.017 30.300 -0.015 0.000 0.861 195 R HN 0.355 nan 8.270 nan 0.000 0.440 196 D N 0.145 120.554 120.400 0.016 0.000 2.349 196 D HA 0.125 4.764 4.640 -0.002 0.000 0.214 196 D C 0.160 176.477 176.300 0.028 0.000 1.063 196 D CA 0.100 54.113 54.000 0.021 0.000 0.847 196 D CB 0.268 41.082 40.800 0.023 0.000 0.933 196 D HN 0.152 nan 8.370 nan 0.000 0.513 197 A N 0.648 123.489 122.820 0.035 0.000 2.425 197 A HA 0.453 4.772 4.320 -0.002 0.000 0.242 197 A C 1.694 179.296 177.584 0.030 0.000 1.077 197 A CA 0.310 52.371 52.037 0.040 0.000 0.781 197 A CB 0.590 19.623 19.000 0.055 0.000 1.020 197 A HN 0.136 nan 8.150 nan 0.000 0.494 198 A N 1.155 123.991 122.820 0.027 0.000 1.917 198 A HA 0.039 4.358 4.320 -0.002 0.000 0.219 198 A C 1.540 179.137 177.584 0.021 0.000 1.182 198 A CA 2.168 54.218 52.037 0.022 0.000 0.633 198 A CB -0.388 18.623 19.000 0.019 0.000 0.819 198 A HN 1.374 nan 8.150 nan 0.000 0.448 199 S N -0.990 114.725 115.700 0.025 0.000 2.622 199 S HA 0.512 4.980 4.470 -0.002 0.000 0.283 199 S C -2.094 172.524 174.600 0.030 0.000 1.197 199 S CA -1.483 56.732 58.200 0.024 0.000 1.146 199 S CB 1.100 64.314 63.200 0.023 0.000 1.007 199 S HN 0.048 nan 8.310 nan 0.000 0.478 200 P HA -0.120 nan 4.420 nan 0.000 0.216 200 P C 1.518 178.832 177.300 0.024 0.000 1.150 200 P CA 0.793 63.906 63.100 0.023 0.000 0.843 200 P CB 0.147 31.853 31.700 0.009 0.000 0.787 201 V N -0.045 119.881 119.914 0.020 0.000 2.295 201 V HA -0.229 3.889 4.120 -0.002 0.000 0.246 201 V C 2.493 178.606 176.094 0.032 0.000 1.049 201 V CA 2.065 64.376 62.300 0.018 0.000 1.024 201 V CB -1.103 30.729 31.823 0.015 0.000 0.648 201 V HN 0.098 nan 8.190 nan 0.000 0.447 202 E N 0.317 120.537 120.200 0.034 0.000 2.150 202 E HA -0.094 4.254 4.350 -0.002 0.000 0.193 202 E C 2.113 178.751 176.600 0.063 0.000 0.985 202 E CA 1.290 57.713 56.400 0.039 0.000 0.814 202 E CB -0.443 29.274 29.700 0.028 0.000 0.752 202 E HN 0.521 nan 8.360 nan 0.000 0.466 203 A N 0.750 123.619 122.820 0.083 0.000 1.877 203 A HA -0.083 4.236 4.320 -0.002 0.000 0.216 203 A C 2.436 180.169 177.584 0.249 0.000 1.186 203 A CA 2.132 54.262 52.037 0.154 0.000 0.620 203 A CB -1.022 18.069 19.000 0.152 0.000 0.822 203 A HN 0.345 nan 8.150 nan 0.000 0.443 204 A N -0.224 122.682 122.820 0.142 0.000 1.902 204 A HA -0.175 4.144 4.320 -0.002 0.000 0.217 204 A C 2.244 179.911 177.584 0.138 0.000 1.181 204 A CA 1.590 53.694 52.037 0.111 0.000 0.623 204 A CB -0.490 18.518 19.000 0.014 0.000 0.818 204 A HN 0.558 nan 8.150 nan 0.000 0.443 205 R N -0.604 119.952 120.500 0.092 0.000 2.081 205 R HA -0.169 4.170 4.340 -0.002 0.000 0.235 205 R C 2.492 178.839 176.300 0.078 0.000 1.131 205 R CA 1.724 57.867 56.100 0.071 0.000 0.960 205 R CB -0.382 29.944 30.300 0.044 0.000 0.856 205 R HN 0.697 nan 8.270 nan 0.000 0.436 206 Q N -0.289 119.556 119.800 0.075 0.000 2.061 206 Q HA -0.176 4.163 4.340 -0.002 0.000 0.204 206 Q C 1.902 177.895 176.000 -0.011 0.000 0.984 206 Q CA 1.658 57.467 55.803 0.011 0.000 0.846 206 Q CB -0.202 28.513 28.738 -0.039 0.000 0.902 206 Q HN 0.269 nan 8.270 nan 0.000 0.421 207 F N 1.203 121.143 119.950 -0.018 0.000 2.095 207 F HA -0.226 4.301 4.527 -0.001 0.000 0.298 207 F C 2.340 178.135 175.800 -0.008 0.000 1.104 207 F CA 1.246 59.227 58.000 -0.031 0.000 1.232 207 F CB -0.041 38.933 39.000 -0.044 0.000 0.987 207 F HN -0.063 nan 8.300 nan 0.000 0.475 208 K N 0.171 120.686 120.400 0.191 0.000 2.057 208 K HA -0.132 4.187 4.320 -0.002 0.000 0.207 208 K C 2.149 178.805 176.600 0.095 0.000 1.049 208 K CA 1.282 57.641 56.287 0.119 0.000 0.931 208 K CB -0.439 32.110 32.500 0.081 0.000 0.714 208 K HN 0.295 nan 8.250 nan 0.000 0.440 209 R N 0.288 120.829 120.500 0.067 0.000 2.081 209 R HA -0.086 4.253 4.340 -0.002 0.000 0.235 209 R C 2.605 178.937 176.300 0.053 0.000 1.131 209 R CA 1.500 57.629 56.100 0.049 0.000 0.960 209 R CB -0.410 29.903 30.300 0.023 0.000 0.856 209 R HN 0.111 nan 8.270 nan 0.000 0.436 210 S N 0.745 116.464 115.700 0.031 0.000 2.368 210 S HA -0.092 4.377 4.470 -0.002 0.000 0.225 210 S C 1.958 176.642 174.600 0.139 0.000 1.030 210 S CA 0.989 59.205 58.200 0.026 0.000 0.999 210 S CB -0.128 63.031 63.200 -0.069 0.000 0.844 210 S HN 0.197 nan 8.310 nan 0.000 0.459 211 I N 1.617 122.307 120.570 0.201 0.000 2.208 211 I HA -0.194 3.975 4.170 -0.002 0.000 0.245 211 I C 2.757 179.094 176.117 0.367 0.000 1.097 211 I CA 1.260 62.783 61.300 0.372 0.000 1.363 211 I CB -0.472 37.664 38.000 0.226 0.000 1.051 211 I HN 0.385 nan 8.210 nan 0.000 0.413 212 A N -0.076 122.869 122.820 0.208 0.000 1.969 212 A HA -0.230 4.089 4.320 -0.002 0.000 0.218 212 A C 2.185 179.857 177.584 0.147 0.000 1.169 212 A CA 1.854 53.991 52.037 0.167 0.000 0.635 212 A CB -0.408 18.656 19.000 0.106 0.000 0.810 212 A HN 0.392 nan 8.150 nan 0.000 0.445 213 E N 0.074 120.342 120.200 0.114 0.000 2.051 213 E HA -0.001 4.348 4.350 -0.002 0.000 0.189 213 E C 1.812 178.430 176.600 0.030 0.000 0.979 213 E CA 0.906 57.340 56.400 0.057 0.000 0.803 213 E CB -0.326 29.388 29.700 0.023 0.000 0.761 213 E HN 0.558 nan 8.360 nan 0.000 0.451 214 L N -0.821 120.426 121.223 0.040 0.000 2.201 214 L HA -0.046 4.292 4.340 -0.002 0.000 0.212 214 L C 1.612 178.260 176.870 -0.370 0.000 1.105 214 L CA 0.659 55.379 54.840 -0.200 0.000 0.775 214 L CB -0.187 41.674 42.059 -0.330 0.000 0.913 214 L HN 0.298 nan 8.230 nan 0.000 0.440 215 W N -0.058 121.279 121.300 0.061 0.000 3.005 215 W HA 0.316 4.976 4.660 -0.001 0.000 0.374 215 W C 1.000 177.548 176.519 0.049 0.000 1.076 215 W CA -0.207 57.177 57.345 0.066 0.000 1.794 215 W CB 0.076 29.590 29.460 0.090 0.000 1.113 215 W HN -0.019 nan 8.180 nan 0.000 0.584 216 G N 0.000 108.902 108.800 0.170 0.000 5.446 216 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 216 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 216 G CA 0.000 45.167 45.100 0.112 0.000 0.502 216 G HN 0.000 nan 8.290 nan 0.000 0.925