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 1wpl_1_B DATA FIRST_RESID 48 DATA SEQUENCE RPRSEEDNEL NLPNLAAAYS SILRSLGEDP QRQGLLKTPW RAATAMQFFT DATA SEQUENCE KGYQETISDV LNDAIFDEDH DEMVIVKDID MFSMCEHHLV PFVGRVHIGY DATA SEQUENCE LPNKQVLGLS KLARIVEIYS RRLQVQERLT KQIAVAITEA LQPAGVGVVI DATA SEQUENCE EATHMCMVMR GVQKMNSKTV TSTMLGVFRE DPKTREEFLT LIRS 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 48 R HA 0.000 nan 4.340 nan 0.000 0.208 48 R C 0.000 176.303 176.300 0.004 0.000 0.893 48 R CA 0.000 56.101 56.100 0.002 0.000 0.921 48 R CB 0.000 30.300 30.300 -0.001 0.000 0.687 49 P HA 0.363 nan 4.420 nan 0.000 0.272 49 P C -0.489 176.822 177.300 0.019 0.000 1.240 49 P CA -0.645 62.468 63.100 0.020 0.000 0.791 49 P CB 0.697 32.404 31.700 0.013 0.000 0.978 50 R N 0.379 120.901 120.500 0.037 0.000 2.774 50 R HA 0.326 4.665 4.340 -0.001 0.000 0.269 50 R C 0.332 176.647 176.300 0.025 0.000 1.068 50 R CA 0.039 56.157 56.100 0.032 0.000 1.180 50 R CB 0.326 30.664 30.300 0.064 0.000 1.077 50 R HN 0.789 nan 8.270 nan 0.000 0.513 51 S N 0.258 115.971 115.700 0.021 0.000 2.667 51 S HA 0.252 4.722 4.470 -0.001 0.000 0.292 51 S C 0.287 174.901 174.600 0.024 0.000 1.126 51 S CA -1.006 57.205 58.200 0.018 0.000 0.881 51 S CB 1.758 64.966 63.200 0.013 0.000 1.132 51 S HN 0.605 nan 8.310 nan 0.000 0.492 52 E N 1.155 121.368 120.200 0.022 0.000 2.153 52 E HA -0.121 4.229 4.350 -0.001 0.000 0.194 52 E C 1.630 178.247 176.600 0.030 0.000 0.988 52 E CA 1.376 57.792 56.400 0.028 0.000 0.811 52 E CB -0.272 29.443 29.700 0.024 0.000 0.746 52 E HN 0.781 nan 8.360 nan 0.000 0.466 53 E N 0.698 120.912 120.200 0.024 0.000 2.047 53 E HA -0.161 4.189 4.350 -0.001 0.000 0.191 53 E C 1.713 178.329 176.600 0.026 0.000 0.987 53 E CA 0.920 57.334 56.400 0.024 0.000 0.799 53 E CB -0.057 29.654 29.700 0.017 0.000 0.752 53 E HN 0.237 nan 8.360 nan 0.000 0.449 54 D N 0.978 121.392 120.400 0.023 0.000 2.133 54 D HA -0.148 4.492 4.640 -0.001 0.000 0.195 54 D C 1.634 177.952 176.300 0.030 0.000 0.997 54 D CA 0.894 54.907 54.000 0.021 0.000 0.840 54 D CB -0.315 40.494 40.800 0.015 0.000 0.947 54 D HN 0.128 nan 8.370 nan 0.000 0.452 55 N N 0.984 119.707 118.700 0.039 0.000 2.244 55 N HA -0.108 4.632 4.740 -0.001 0.000 0.183 55 N C 1.668 177.216 175.510 0.064 0.000 1.016 55 N CA 0.584 53.665 53.050 0.052 0.000 0.866 55 N CB -0.144 38.377 38.487 0.057 0.000 0.980 55 N HN 0.461 nan 8.380 nan 0.000 0.430 56 E N 0.592 120.828 120.200 0.060 0.000 2.046 56 E HA 0.012 4.361 4.350 -0.001 0.000 0.190 56 E C 2.021 178.665 176.600 0.074 0.000 0.982 56 E CA 0.452 56.896 56.400 0.074 0.000 0.800 56 E CB -0.028 29.706 29.700 0.057 0.000 0.756 56 E HN 0.266 nan 8.360 nan 0.000 0.449 57 L N 1.240 122.493 121.223 0.050 0.000 2.046 57 L HA -0.157 4.182 4.340 -0.001 0.000 0.208 57 L C 1.963 178.855 176.870 0.037 0.000 1.077 57 L CA 0.811 55.676 54.840 0.042 0.000 0.747 57 L CB -0.396 41.678 42.059 0.026 0.000 0.896 57 L HN 0.135 nan 8.230 nan 0.000 0.432 58 N N -0.099 118.619 118.700 0.030 0.000 2.422 58 N HA -0.058 4.681 4.740 -0.001 0.000 0.181 58 N C 1.806 177.318 175.510 0.004 0.000 1.080 58 N CA 0.409 53.466 53.050 0.012 0.000 0.893 58 N CB 0.217 38.708 38.487 0.006 0.000 0.973 58 N HN 0.168 nan 8.380 nan 0.000 0.456 59 L N 2.347 123.596 121.223 0.042 0.000 2.012 59 L HA -0.056 4.283 4.340 -0.001 0.000 0.210 59 L C -0.911 175.886 176.870 -0.122 0.000 1.073 59 L CA 2.080 56.941 54.840 0.034 0.000 0.748 59 L CB -1.275 40.898 42.059 0.191 0.000 0.891 59 L HN 0.011 nan 8.230 nan 0.000 0.431 60 P HA -0.094 nan 4.420 nan 0.000 0.216 60 P C 1.004 178.187 177.300 -0.195 0.000 1.153 60 P CA 1.619 64.632 63.100 -0.145 0.000 0.848 60 P CB -0.115 31.634 31.700 0.082 0.000 0.787 61 N N -0.881 117.754 118.700 -0.109 0.000 2.120 61 N HA -0.115 4.625 4.740 -0.001 0.000 0.188 61 N C 1.647 177.062 175.510 -0.158 0.000 1.024 61 N CA 0.981 53.965 53.050 -0.109 0.000 0.852 61 N CB -0.990 37.454 38.487 -0.072 0.000 1.003 61 N HN 0.087 nan 8.380 nan 0.000 0.424 62 L N 0.309 121.437 121.223 -0.157 0.000 1.994 62 L HA -0.156 4.184 4.340 -0.001 0.000 0.208 62 L C 2.438 179.200 176.870 -0.179 0.000 1.071 62 L CA 1.290 56.036 54.840 -0.156 0.000 0.745 62 L CB -0.641 41.391 42.059 -0.045 0.000 0.892 62 L HN 0.210 nan 8.230 nan 0.000 0.431 63 A N -0.035 122.578 122.820 -0.345 0.000 1.917 63 A HA -0.255 4.064 4.320 -0.001 0.000 0.219 63 A C 2.503 179.896 177.584 -0.319 0.000 1.182 63 A CA 2.027 53.737 52.037 -0.545 0.000 0.633 63 A CB -0.829 17.276 19.000 -1.492 0.000 0.819 63 A HN 0.451 nan 8.150 nan 0.000 0.448 64 A N -0.298 122.365 122.820 -0.263 0.000 1.902 64 A HA 0.147 4.467 4.320 -0.001 0.000 0.217 64 A C 2.518 180.030 177.584 -0.121 0.000 1.181 64 A CA 2.189 54.138 52.037 -0.146 0.000 0.623 64 A CB -1.023 17.912 19.000 -0.109 0.000 0.818 64 A HN 1.105 nan 8.150 nan 0.000 0.443 65 A N -1.538 121.179 122.820 -0.171 0.000 1.902 65 A HA -0.091 4.228 4.320 -0.001 0.000 0.217 65 A C 2.112 179.572 177.584 -0.205 0.000 1.181 65 A CA 1.484 53.393 52.037 -0.214 0.000 0.623 65 A CB -0.809 17.999 19.000 -0.320 0.000 0.818 65 A HN 0.629 nan 8.150 nan 0.000 0.443 66 Y N -0.607 119.637 120.300 -0.093 0.000 2.242 66 Y HA -0.140 4.409 4.550 -0.001 0.000 0.291 66 Y C 3.163 179.028 175.900 -0.060 0.000 1.137 66 Y CA 1.203 59.261 58.100 -0.071 0.000 1.181 66 Y CB -0.046 38.360 38.460 -0.091 0.000 0.989 66 Y HN 0.382 nan 8.280 nan 0.000 0.527 67 S N -0.918 114.820 115.700 0.064 0.000 2.383 67 S HA -0.221 4.248 4.470 -0.001 0.000 0.227 67 S C 2.355 176.970 174.600 0.025 0.000 1.026 67 S CA 1.387 59.607 58.200 0.033 0.000 0.981 67 S CB -0.556 62.644 63.200 0.000 0.000 0.818 67 S HN 0.456 nan 8.310 nan 0.000 0.472 68 S N 0.697 116.396 115.700 -0.001 0.000 2.368 68 S HA -0.017 4.452 4.470 -0.001 0.000 0.225 68 S C 1.791 176.397 174.600 0.009 0.000 1.030 68 S CA 1.283 59.480 58.200 -0.006 0.000 0.999 68 S CB -0.538 62.643 63.200 -0.032 0.000 0.844 68 S HN 0.603 nan 8.310 nan 0.000 0.459 69 I N 1.315 121.897 120.570 0.021 0.000 2.226 69 I HA -0.192 3.978 4.170 -0.001 0.000 0.245 69 I C 2.286 178.437 176.117 0.057 0.000 1.100 69 I CA 1.114 62.441 61.300 0.045 0.000 1.374 69 I CB -0.411 37.644 38.000 0.092 0.000 1.057 69 I HN 0.320 nan 8.210 nan 0.000 0.413 70 L N 0.162 121.424 121.223 0.066 0.000 2.012 70 L HA -0.248 4.091 4.340 -0.001 0.000 0.210 70 L C 2.831 179.723 176.870 0.037 0.000 1.073 70 L CA 1.600 56.471 54.840 0.053 0.000 0.748 70 L CB -0.634 41.456 42.059 0.051 0.000 0.891 70 L HN 0.197 nan 8.230 nan 0.000 0.431 71 R N -0.482 120.036 120.500 0.031 0.000 2.073 71 R HA -0.107 4.233 4.340 -0.001 0.000 0.234 71 R C 2.367 178.679 176.300 0.021 0.000 1.134 71 R CA 1.627 57.741 56.100 0.023 0.000 0.952 71 R CB -0.394 29.917 30.300 0.018 0.000 0.850 71 R HN 0.277 nan 8.270 nan 0.000 0.433 72 S N 1.072 116.784 115.700 0.020 0.000 2.500 72 S HA -0.032 4.437 4.470 -0.001 0.000 0.239 72 S C 1.739 176.352 174.600 0.023 0.000 0.989 72 S CA 0.779 58.989 58.200 0.018 0.000 0.951 72 S CB -0.038 63.172 63.200 0.015 0.000 0.759 72 S HN 0.251 nan 8.310 nan 0.000 0.523 73 L N -0.090 121.150 121.223 0.028 0.000 2.477 73 L HA 0.240 4.580 4.340 -0.001 0.000 0.220 73 L C 1.807 178.691 176.870 0.025 0.000 1.106 73 L CA 0.562 55.420 54.840 0.029 0.000 0.851 73 L CB -0.099 41.982 42.059 0.037 0.000 0.994 73 L HN 0.502 nan 8.230 nan 0.000 0.462 74 G N -0.796 108.017 108.800 0.022 0.000 2.184 74 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.206 74 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.206 74 G C 0.185 175.096 174.900 0.019 0.000 0.995 74 G CA -0.467 44.644 45.100 0.019 0.000 0.651 74 G HN 0.167 nan 8.290 nan 0.000 0.511 75 E N 0.491 120.705 120.200 0.023 0.000 2.312 75 E HA 0.463 4.813 4.350 -0.001 0.000 0.259 75 E C -0.716 175.897 176.600 0.022 0.000 1.122 75 E CA -0.357 56.056 56.400 0.022 0.000 0.922 75 E CB 1.207 30.922 29.700 0.025 0.000 1.109 75 E HN 0.230 nan 8.360 nan 0.000 0.442 76 D N 0.868 121.281 120.400 0.022 0.000 2.427 76 D HA 0.242 4.881 4.640 -0.001 0.000 0.226 76 D C -2.117 174.198 176.300 0.026 0.000 1.076 76 D CA -2.182 51.831 54.000 0.022 0.000 0.849 76 D CB 1.319 42.130 40.800 0.019 0.000 1.052 76 D HN -0.094 nan 8.370 nan 0.000 0.515 77 P HA -0.109 nan 4.420 nan 0.000 0.228 77 P C 0.927 178.250 177.300 0.040 0.000 1.151 77 P CA 0.772 63.894 63.100 0.037 0.000 0.770 77 P CB 0.320 32.045 31.700 0.040 0.000 0.786 78 Q N -1.265 118.554 119.800 0.033 0.000 2.302 78 Q HA 0.012 4.352 4.340 -0.001 0.000 0.202 78 Q C 1.096 177.112 176.000 0.026 0.000 0.936 78 Q CA 0.367 56.189 55.803 0.031 0.000 0.886 78 Q CB -0.467 28.287 28.738 0.026 0.000 0.986 78 Q HN 0.280 nan 8.270 nan 0.000 0.487 79 R N 2.115 122.628 120.500 0.023 0.000 2.538 79 R HA -0.152 4.188 4.340 -0.001 0.000 0.273 79 R C 1.093 177.405 176.300 0.019 0.000 0.967 79 R CA 0.307 56.418 56.100 0.019 0.000 1.101 79 R CB 0.581 30.892 30.300 0.018 0.000 0.908 79 R HN 0.113 nan 8.270 nan 0.000 0.411 80 Q N 3.623 123.431 119.800 0.015 0.000 2.007 80 Q HA -0.194 4.145 4.340 -0.001 0.000 0.214 80 Q C 1.465 177.473 176.000 0.013 0.000 1.031 80 Q CA 2.784 58.595 55.803 0.012 0.000 0.886 80 Q CB -0.826 27.917 28.738 0.008 0.000 0.992 80 Q HN 0.904 nan 8.270 nan 0.000 0.415 81 G N -1.272 107.534 108.800 0.011 0.000 3.155 81 G HA2 0.126 4.086 3.960 -0.001 0.000 0.213 81 G HA3 0.126 4.086 3.960 -0.001 0.000 0.213 81 G C 0.580 175.488 174.900 0.014 0.000 1.196 81 G CA 0.175 45.281 45.100 0.010 0.000 0.846 81 G HN 0.316 nan 8.290 nan 0.000 0.516 82 L N -0.540 120.696 121.223 0.021 0.000 3.086 82 L HA 0.469 4.808 4.340 -0.001 0.000 0.274 82 L C 2.157 179.053 176.870 0.044 0.000 1.184 82 L CA 0.236 55.093 54.840 0.027 0.000 1.002 82 L CB 0.058 42.133 42.059 0.026 0.000 1.383 82 L HN 0.102 nan 8.230 nan 0.000 0.582 83 L N -0.388 120.863 121.223 0.046 0.000 1.970 83 L HA -0.252 4.088 4.340 -0.001 0.000 0.212 83 L C 1.648 178.584 176.870 0.109 0.000 1.071 83 L CA 1.643 56.523 54.840 0.066 0.000 0.751 83 L CB -0.197 41.891 42.059 0.048 0.000 0.889 83 L HN 0.179 nan 8.230 nan 0.000 0.432 84 K N -1.146 119.312 120.400 0.095 0.000 2.458 84 K HA 0.012 4.331 4.320 -0.001 0.000 0.194 84 K C 1.714 178.403 176.600 0.149 0.000 1.024 84 K CA 0.206 56.581 56.287 0.146 0.000 1.108 84 K CB 0.176 32.720 32.500 0.073 0.000 0.846 84 K HN 0.223 nan 8.250 nan 0.000 0.518 85 T N 1.362 115.967 114.554 0.085 0.000 2.684 85 T HA -0.098 4.252 4.350 -0.001 0.000 0.267 85 T C -1.058 173.638 174.700 -0.006 0.000 1.036 85 T CA 1.100 63.215 62.100 0.024 0.000 1.148 85 T CB -0.722 68.147 68.868 0.002 0.000 0.863 85 T HN 0.124 nan 8.240 nan 0.000 0.436 86 P HA -0.096 nan 4.420 nan 0.000 0.217 86 P C 0.548 177.727 177.300 -0.201 0.000 1.148 86 P CA 1.102 64.151 63.100 -0.084 0.000 0.828 86 P CB -0.155 31.474 31.700 -0.119 0.000 0.783 87 W N -0.850 120.450 121.300 -0.001 0.000 2.494 87 W HA 0.118 4.777 4.660 -0.001 0.000 0.286 87 W C 2.532 179.018 176.519 -0.055 0.000 1.218 87 W CA 0.463 57.803 57.345 -0.008 0.000 1.313 87 W CB -0.695 28.760 29.460 -0.009 0.000 1.105 87 W HN -0.188 nan 8.180 nan 0.000 0.561 88 R N 0.205 120.771 120.500 0.109 0.000 2.092 88 R HA -0.064 4.276 4.340 -0.001 0.000 0.231 88 R C 2.307 178.528 176.300 -0.131 0.000 1.119 88 R CA 1.451 57.544 56.100 -0.011 0.000 0.970 88 R CB -0.749 29.537 30.300 -0.022 0.000 0.864 88 R HN 0.141 nan 8.270 nan 0.000 0.440 89 A N 1.200 123.877 122.820 -0.238 0.000 1.873 89 A HA -0.053 4.267 4.320 -0.001 0.000 0.215 89 A C 2.354 179.674 177.584 -0.441 0.000 1.186 89 A CA 1.502 53.238 52.037 -0.502 0.000 0.616 89 A CB -0.599 17.825 19.000 -0.961 0.000 0.823 89 A HN 0.370 nan 8.150 nan 0.000 0.442 90 A N -0.814 121.879 122.820 -0.213 0.000 1.858 90 A HA -0.106 4.213 4.320 -0.001 0.000 0.216 90 A C 2.319 179.909 177.584 0.010 0.000 1.190 90 A CA 2.390 54.469 52.037 0.070 0.000 0.617 90 A CB -1.433 17.591 19.000 0.041 0.000 0.827 90 A HN 0.418 nan 8.150 nan 0.000 0.443 91 T N 0.423 114.970 114.554 -0.011 0.000 2.720 91 T HA -0.082 4.267 4.350 -0.001 0.000 0.268 91 T C 2.191 176.818 174.700 -0.123 0.000 1.037 91 T CA 1.767 63.858 62.100 -0.015 0.000 1.144 91 T CB -0.507 68.362 68.868 0.003 0.000 0.864 91 T HN 0.617 nan 8.240 nan 0.000 0.444 92 A N 1.198 123.866 122.820 -0.254 0.000 1.902 92 A HA -0.081 4.238 4.320 -0.001 0.000 0.217 92 A C 2.239 179.340 177.584 -0.804 0.000 1.181 92 A CA 1.887 53.578 52.037 -0.576 0.000 0.623 92 A CB -0.661 18.030 19.000 -0.514 0.000 0.818 92 A HN 0.408 nan 8.150 nan 0.000 0.443 93 M N -0.075 119.331 119.600 -0.324 0.000 2.213 93 M HA -0.140 4.340 4.480 -0.001 0.000 0.263 93 M C 2.031 178.349 176.300 0.029 0.000 1.062 93 M CA 1.651 56.935 55.300 -0.026 0.000 1.105 93 M CB -0.590 32.143 32.600 0.222 0.000 1.385 93 M HN 0.527 nan 8.290 nan 0.000 0.417 94 Q N -1.729 118.077 119.800 0.010 0.000 2.172 94 Q HA -0.147 4.192 4.340 -0.001 0.000 0.200 94 Q C 1.982 178.011 176.000 0.049 0.000 0.964 94 Q CA 1.534 57.373 55.803 0.061 0.000 0.855 94 Q CB -0.323 28.455 28.738 0.067 0.000 0.918 94 Q HN 0.584 nan 8.270 nan 0.000 0.444 95 F N 0.204 120.052 119.950 -0.170 0.000 2.163 95 F HA -0.120 4.406 4.527 -0.001 0.000 0.297 95 F C 1.583 177.379 175.800 -0.007 0.000 1.094 95 F CA 1.190 59.107 58.000 -0.139 0.000 1.290 95 F CB -0.095 38.755 39.000 -0.249 0.000 1.017 95 F HN -0.032 nan 8.300 nan 0.000 0.483 96 F N -0.116 119.916 119.950 0.137 0.000 2.333 96 F HA -0.171 4.356 4.527 -0.001 0.000 0.300 96 F C 1.941 177.686 175.800 -0.092 0.000 1.083 96 F CA 0.943 58.961 58.000 0.030 0.000 1.395 96 F CB -0.536 38.510 39.000 0.077 0.000 1.056 96 F HN 0.048 nan 8.300 nan 0.000 0.529 97 T N -2.614 111.995 114.554 0.091 0.000 3.215 97 T HA 0.089 4.438 4.350 -0.001 0.000 0.271 97 T C 1.157 175.795 174.700 -0.103 0.000 1.012 97 T CA -0.549 61.531 62.100 -0.034 0.000 0.899 97 T CB -0.270 68.713 68.868 0.192 0.000 1.089 97 T HN 0.348 nan 8.240 nan 0.000 0.552 98 K N 0.962 121.263 120.400 -0.165 0.000 2.574 98 K HA 0.097 4.416 4.320 -0.001 0.000 0.193 98 K C 2.060 178.552 176.600 -0.179 0.000 1.035 98 K CA 0.929 57.115 56.287 -0.168 0.000 0.982 98 K CB -0.624 31.696 32.500 -0.301 0.000 0.795 98 K HN 0.328 nan 8.250 nan 0.000 0.491 99 G N 0.606 109.244 108.800 -0.270 0.000 2.448 99 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.218 99 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.218 99 G C 0.938 175.720 174.900 -0.197 0.000 1.135 99 G CA 0.241 45.172 45.100 -0.282 0.000 0.784 99 G HN 0.410 nan 8.290 nan 0.000 0.543 100 Y N 1.047 121.309 120.300 -0.063 0.000 2.421 100 Y HA -0.100 4.450 4.550 -0.001 0.000 0.292 100 Y C 2.891 178.762 175.900 -0.049 0.000 1.136 100 Y CA 1.082 59.156 58.100 -0.043 0.000 1.255 100 Y CB 0.179 38.630 38.460 -0.016 0.000 0.991 100 Y HN 0.372 nan 8.280 nan 0.000 0.552 101 Q N 0.694 120.544 119.800 0.083 0.000 2.247 101 Q HA 0.184 4.523 4.340 -0.001 0.000 0.205 101 Q C -0.662 175.331 176.000 -0.011 0.000 0.896 101 Q CA 0.193 56.016 55.803 0.034 0.000 0.950 101 Q CB 0.087 28.839 28.738 0.023 0.000 1.054 101 Q HN 0.426 nan 8.270 nan 0.000 0.482 102 E N 0.547 120.724 120.200 -0.037 0.000 2.367 102 E HA 0.421 4.770 4.350 -0.001 0.000 0.273 102 E C -1.474 175.075 176.600 -0.084 0.000 0.903 102 E CA -0.701 55.657 56.400 -0.070 0.000 0.764 102 E CB 2.395 32.028 29.700 -0.111 0.000 1.252 102 E HN 0.040 nan 8.360 nan 0.000 0.446 103 T N 1.266 115.773 114.554 -0.079 0.000 2.861 103 T HA 0.223 4.572 4.350 -0.001 0.000 0.287 103 T C 0.593 175.237 174.700 -0.093 0.000 1.003 103 T CA -0.528 61.526 62.100 -0.077 0.000 0.977 103 T CB 1.001 69.850 68.868 -0.032 0.000 0.996 103 T HN 0.485 nan 8.240 nan 0.000 0.448 104 I N 4.398 124.901 120.570 -0.112 0.000 2.423 104 I HA -0.105 4.064 4.170 -0.001 0.000 0.254 104 I C 2.274 178.372 176.117 -0.031 0.000 1.151 104 I CA 1.730 62.981 61.300 -0.081 0.000 1.421 104 I CB -0.350 37.648 38.000 -0.004 0.000 1.079 104 I HN 0.746 nan 8.210 nan 0.000 0.431 105 S N 0.758 116.447 115.700 -0.018 0.000 2.368 105 S HA -0.277 4.193 4.470 -0.001 0.000 0.226 105 S C 1.690 176.282 174.600 -0.014 0.000 1.044 105 S CA 1.829 60.024 58.200 -0.009 0.000 1.062 105 S CB -0.745 62.452 63.200 -0.005 0.000 0.931 105 S HN 0.569 nan 8.310 nan 0.000 0.440 106 D N 1.204 121.592 120.400 -0.021 0.000 2.137 106 D HA -0.119 4.520 4.640 -0.001 0.000 0.189 106 D C 2.185 178.474 176.300 -0.019 0.000 0.998 106 D CA 1.504 55.492 54.000 -0.020 0.000 0.839 106 D CB -0.763 40.021 40.800 -0.026 0.000 0.962 106 D HN 0.305 nan 8.370 nan 0.000 0.446 107 V N 1.345 121.242 119.914 -0.028 0.000 2.343 107 V HA -0.184 3.936 4.120 -0.001 0.000 0.247 107 V C 2.527 178.611 176.094 -0.018 0.000 1.051 107 V CA 0.925 63.210 62.300 -0.024 0.000 1.036 107 V CB -0.533 31.269 31.823 -0.036 0.000 0.654 107 V HN 0.118 nan 8.190 nan 0.000 0.451 108 L N 0.507 121.720 121.223 -0.016 0.000 2.633 108 L HA 0.016 4.356 4.340 -0.001 0.000 0.235 108 L C 1.494 178.359 176.870 -0.008 0.000 1.163 108 L CA 1.003 55.836 54.840 -0.012 0.000 0.859 108 L CB -0.326 41.731 42.059 -0.002 0.000 0.973 108 L HN 0.339 nan 8.230 nan 0.000 0.451 109 N N -0.675 118.022 118.700 -0.005 0.000 2.187 109 N HA 0.073 4.813 4.740 -0.001 0.000 0.212 109 N C -0.228 175.285 175.510 0.005 0.000 1.152 109 N CA 0.163 53.213 53.050 0.001 0.000 0.872 109 N CB 0.440 38.928 38.487 0.001 0.000 1.025 109 N HN 0.325 nan 8.380 nan 0.000 0.514 110 D N 0.345 120.747 120.400 0.002 0.000 2.525 110 D HA 0.158 4.798 4.640 -0.001 0.000 0.229 110 D C 0.306 176.614 176.300 0.013 0.000 1.202 110 D CA -0.092 53.913 54.000 0.009 0.000 0.828 110 D CB 0.446 41.250 40.800 0.007 0.000 1.008 110 D HN 0.063 nan 8.370 nan 0.000 0.493 111 A N 0.727 123.554 122.820 0.011 0.000 2.425 111 A HA 0.494 4.813 4.320 -0.001 0.000 0.249 111 A C 0.223 177.832 177.584 0.041 0.000 1.084 111 A CA -0.040 52.004 52.037 0.013 0.000 0.781 111 A CB 0.467 19.469 19.000 0.003 0.000 1.019 111 A HN 0.201 nan 8.150 nan 0.000 0.490 112 I N 1.115 121.714 120.570 0.049 0.000 2.530 112 I HA 0.297 4.467 4.170 -0.001 0.000 0.297 112 I C -0.436 175.739 176.117 0.096 0.000 1.011 112 I CA -0.495 60.853 61.300 0.080 0.000 1.107 112 I CB 1.846 39.888 38.000 0.069 0.000 1.285 112 I HN 0.726 nan 8.210 nan 0.000 0.436 113 F N 5.461 125.415 119.950 0.007 0.000 2.495 113 F HA 0.350 4.877 4.527 -0.001 0.000 0.365 113 F C -0.216 175.579 175.800 -0.009 0.000 1.090 113 F CA 0.520 58.521 58.000 0.000 0.000 1.235 113 F CB 0.447 39.444 39.000 -0.005 0.000 1.119 113 F HN 0.442 nan 8.300 nan 0.000 0.562 114 D N 4.987 124.910 120.400 -0.795 0.000 2.400 114 D HA 0.056 4.695 4.640 -0.001 0.000 0.197 114 D C -0.791 175.147 176.300 -0.604 0.000 1.295 114 D CA -0.283 53.382 54.000 -0.558 0.000 0.878 114 D CB 0.593 41.241 40.800 -0.252 0.000 1.659 114 D HN 0.750 nan 8.370 nan 0.000 0.546 115 E N 2.072 121.921 120.200 -0.585 0.000 2.651 115 E HA 0.191 4.540 4.350 -0.001 0.000 0.208 115 E C -0.583 175.895 176.600 -0.204 0.000 0.997 115 E CA -0.344 55.846 56.400 -0.349 0.000 1.020 115 E CB 0.383 29.906 29.700 -0.295 0.000 1.052 115 E HN 0.101 nan 8.360 nan 0.000 0.465 116 D N 0.596 120.831 120.400 -0.275 0.000 2.407 116 D HA 0.062 4.702 4.640 -0.001 0.000 0.208 116 D C -0.233 176.000 176.300 -0.111 0.000 1.083 116 D CA 0.202 54.074 54.000 -0.214 0.000 0.844 116 D CB 0.102 40.733 40.800 -0.281 0.000 0.967 116 D HN 0.433 nan 8.370 nan 0.000 0.506 117 H N 0.794 119.834 119.070 -0.049 0.000 2.410 117 H HA 0.169 4.725 4.556 -0.001 0.000 0.232 117 H C -0.655 174.646 175.328 -0.046 0.000 1.535 117 H CA -0.631 55.392 56.048 -0.040 0.000 1.310 117 H CB 0.420 30.160 29.762 -0.036 0.000 1.518 117 H HN -0.193 nan 8.280 nan 0.000 0.545 118 D N 3.389 123.833 120.400 0.074 0.000 2.470 118 D HA 0.015 4.654 4.640 -0.001 0.000 0.226 118 D C -0.197 176.108 176.300 0.008 0.000 1.196 118 D CA -0.070 53.945 54.000 0.025 0.000 0.979 118 D CB 0.077 40.884 40.800 0.013 0.000 1.059 118 D HN 0.721 nan 8.370 nan 0.000 0.515 119 E N 1.738 121.930 120.200 -0.015 0.000 2.407 119 E HA 0.216 4.565 4.350 -0.001 0.000 0.279 119 E C -1.034 175.515 176.600 -0.084 0.000 1.012 119 E CA -1.065 55.309 56.400 -0.044 0.000 0.800 119 E CB 0.779 30.449 29.700 -0.049 0.000 1.276 119 E HN 0.185 nan 8.360 nan 0.000 0.452 120 M N 2.277 121.832 119.600 -0.076 0.000 2.185 120 M HA 0.277 4.757 4.480 -0.001 0.000 0.357 120 M C -1.407 174.819 176.300 -0.122 0.000 1.260 120 M CA -0.531 54.720 55.300 -0.082 0.000 1.124 120 M CB 1.004 33.593 32.600 -0.018 0.000 1.600 120 M HN 0.451 nan 8.290 nan 0.000 0.467 121 V N 7.317 127.069 119.914 -0.270 0.000 2.384 121 V HA 0.508 4.628 4.120 -0.001 0.000 0.287 121 V C -0.242 175.809 176.094 -0.071 0.000 1.020 121 V CA -0.497 61.647 62.300 -0.260 0.000 0.850 121 V CB 1.398 32.885 31.823 -0.559 0.000 0.987 121 V HN 0.770 nan 8.190 nan 0.000 0.436 122 I N 4.692 125.297 120.570 0.058 0.000 2.545 122 I HA 0.555 4.724 4.170 -0.001 0.000 0.292 122 I C -0.924 175.280 176.117 0.145 0.000 1.040 122 I CA -0.909 60.496 61.300 0.175 0.000 1.068 122 I CB 2.535 40.668 38.000 0.220 0.000 1.251 122 I HN 0.251 nan 8.210 nan 0.000 0.424 123 V N 6.117 126.139 119.914 0.181 0.000 2.357 123 V HA 0.319 4.439 4.120 -0.001 0.000 0.281 123 V C -0.191 176.006 176.094 0.172 0.000 1.015 123 V CA -0.699 61.686 62.300 0.142 0.000 0.827 123 V CB 1.324 33.222 31.823 0.124 0.000 1.018 123 V HN 0.760 nan 8.190 nan 0.000 0.432 124 K N 1.898 122.397 120.400 0.165 0.000 2.211 124 K HA 0.687 5.007 4.320 -0.001 0.000 0.237 124 K C -0.366 176.365 176.600 0.218 0.000 1.002 124 K CA -0.719 55.732 56.287 0.273 0.000 0.885 124 K CB 1.238 33.839 32.500 0.168 0.000 1.136 124 K HN 0.294 nan 8.250 nan 0.000 0.448 125 D N 0.180 120.769 120.400 0.315 0.000 2.800 125 D HA -0.155 4.484 4.640 -0.001 0.000 0.232 125 D C -0.676 175.626 176.300 0.003 0.000 1.137 125 D CA 0.862 54.940 54.000 0.130 0.000 0.718 125 D CB -1.229 39.646 40.800 0.125 0.000 1.084 125 D HN 0.533 nan 8.370 nan 0.000 0.432 126 I N 1.208 121.741 120.570 -0.062 0.000 2.436 126 I HA 0.010 4.179 4.170 -0.001 0.000 0.289 126 I C 1.071 177.085 176.117 -0.172 0.000 1.083 126 I CA -0.091 61.160 61.300 -0.082 0.000 1.372 126 I CB 0.541 38.495 38.000 -0.076 0.000 1.408 126 I HN -0.173 nan 8.210 nan 0.000 0.516 127 D N 7.866 128.165 120.400 -0.168 0.000 2.424 127 D HA 0.295 4.935 4.640 -0.001 0.000 0.244 127 D C -0.174 175.743 176.300 -0.639 0.000 1.134 127 D CA 0.323 54.113 54.000 -0.350 0.000 0.881 127 D CB 1.356 42.057 40.800 -0.165 0.000 1.191 127 D HN 0.363 nan 8.370 nan 0.000 0.445 128 M N 0.924 119.949 119.600 -0.959 0.000 2.378 128 M HA 0.584 5.063 4.480 -0.001 0.000 0.289 128 M C -2.173 173.423 176.300 -1.174 0.000 1.136 128 M CA -0.650 54.107 55.300 -0.904 0.000 0.917 128 M CB 1.701 34.035 32.600 -0.443 0.000 1.669 128 M HN -0.007 nan 8.290 nan 0.000 0.461 129 F N 1.095 120.917 119.950 -0.214 0.000 2.518 129 F HA 0.868 5.394 4.527 -0.001 0.000 0.323 129 F C 0.123 175.665 175.800 -0.429 0.000 1.129 129 F CA -0.612 57.207 58.000 -0.301 0.000 0.920 129 F CB 2.043 40.927 39.000 -0.192 0.000 1.160 129 F HN 0.870 nan 8.300 nan 0.000 0.440 130 S N 2.721 118.070 115.700 -0.584 0.000 2.697 130 S HA 0.813 5.283 4.470 -0.001 0.000 0.289 130 S C -1.359 172.859 174.600 -0.636 0.000 1.149 130 S CA -0.725 57.041 58.200 -0.724 0.000 0.850 130 S CB 1.409 63.885 63.200 -1.208 0.000 1.151 130 S HN 0.483 nan 8.310 nan 0.000 0.491 131 M N 2.573 121.986 119.600 -0.311 0.000 2.253 131 M HA 0.322 4.802 4.480 -0.001 0.000 0.314 131 M C -0.328 176.107 176.300 0.224 0.000 1.019 131 M CA -0.530 54.749 55.300 -0.035 0.000 0.932 131 M CB 0.565 33.181 32.600 0.027 0.000 1.606 131 M HN 0.914 nan 8.290 nan 0.000 0.430 132 C N 2.724 122.241 119.300 0.362 0.000 2.632 132 C HA 0.233 4.692 4.460 -0.001 0.000 0.415 132 C C 1.504 176.584 174.990 0.150 0.000 1.332 132 C CA -0.386 58.794 59.018 0.269 0.000 1.874 132 C CB -0.493 27.351 27.740 0.172 0.000 2.596 132 C HN 1.055 nan 8.230 nan 0.000 0.590 133 E N 1.349 121.579 120.200 0.050 0.000 2.338 133 E HA -0.207 4.143 4.350 -0.001 0.000 0.197 133 E C 1.253 177.933 176.600 0.134 0.000 1.007 133 E CA 1.461 57.912 56.400 0.085 0.000 0.849 133 E CB -0.443 29.304 29.700 0.078 0.000 0.774 133 E HN 0.972 nan 8.360 nan 0.000 0.506 134 H N -0.462 118.626 119.070 0.030 0.000 2.395 134 H HA 0.020 4.576 4.556 -0.001 0.000 0.299 134 H C 0.902 176.034 175.328 -0.327 0.000 1.070 134 H CA 1.335 57.283 56.048 -0.167 0.000 1.356 134 H CB 0.168 29.792 29.762 -0.230 0.000 1.401 134 H HN 0.364 nan 8.280 nan 0.000 0.524 135 H N -1.055 118.131 119.070 0.193 0.000 3.233 135 H HA 0.253 4.809 4.556 -0.001 0.000 0.263 135 H C 0.182 175.583 175.328 0.122 0.000 1.168 135 H CA -0.110 56.020 56.048 0.137 0.000 1.159 135 H CB 0.878 30.714 29.762 0.123 0.000 1.593 135 H HN 0.012 nan 8.280 nan 0.000 0.580 136 L N 0.791 122.152 121.223 0.230 0.000 3.717 136 L HA -0.189 4.151 4.340 -0.001 0.000 0.414 136 L C -1.012 175.962 176.870 0.173 0.000 1.228 136 L CA -0.013 54.940 54.840 0.188 0.000 0.918 136 L CB -1.817 40.347 42.059 0.174 0.000 1.865 136 L HN 0.071 nan 8.230 nan 0.000 0.922 137 V N -0.523 119.494 119.914 0.172 0.000 2.715 137 V HA 0.603 4.722 4.120 -0.001 0.000 0.310 137 V C -1.728 174.416 176.094 0.082 0.000 1.054 137 V CA -1.298 61.068 62.300 0.110 0.000 0.928 137 V CB 2.083 33.966 31.823 0.100 0.000 1.007 137 V HN -0.025 nan 8.190 nan 0.000 0.437 138 P HA 0.383 nan 4.420 nan 0.000 0.277 138 P C -1.301 176.014 177.300 0.025 0.000 1.240 138 P CA -0.237 62.819 63.100 -0.074 0.000 0.798 138 P CB 0.940 32.497 31.700 -0.237 0.000 0.979 139 F N 0.896 120.731 119.950 -0.190 0.000 2.529 139 F HA 0.664 5.191 4.527 -0.001 0.000 0.320 139 F C -0.810 174.884 175.800 -0.177 0.000 1.118 139 F CA -1.501 56.333 58.000 -0.276 0.000 0.915 139 F CB 1.337 39.899 39.000 -0.729 0.000 1.161 139 F HN 0.235 nan 8.300 nan 0.000 0.445 140 V N 0.882 120.795 119.914 -0.002 0.000 2.962 140 V HA 1.113 5.232 4.120 -0.001 0.000 0.313 140 V C -0.277 175.806 176.094 -0.017 0.000 1.099 140 V CA -0.004 62.267 62.300 -0.048 0.000 0.971 140 V CB 1.103 32.996 31.823 0.117 0.000 1.028 140 V HN 1.604 nan 8.190 nan 0.000 0.430 141 G N 2.730 111.454 108.800 -0.127 0.000 2.498 141 G HA2 0.497 4.456 3.960 -0.001 0.000 0.181 141 G HA3 0.497 4.456 3.960 -0.001 0.000 0.181 141 G C -1.388 173.398 174.900 -0.190 0.000 1.169 141 G CA -0.871 44.176 45.100 -0.088 0.000 0.992 141 G HN 0.857 nan 8.290 nan 0.000 0.490 142 R N -1.200 119.198 120.500 -0.171 0.000 2.837 142 R HA 0.725 5.064 4.340 -0.001 0.000 0.271 142 R C -1.427 174.637 176.300 -0.394 0.000 0.993 142 R CA -0.744 55.190 56.100 -0.277 0.000 0.931 142 R CB 2.712 32.876 30.300 -0.228 0.000 1.206 142 R HN 0.366 nan 8.270 nan 0.000 0.474 143 V N 2.211 121.863 119.914 -0.435 0.000 2.604 143 V HA 0.388 4.507 4.120 -0.001 0.000 0.305 143 V C -0.734 175.091 176.094 -0.448 0.000 1.043 143 V CA -0.871 61.207 62.300 -0.370 0.000 0.888 143 V CB 1.828 33.551 31.823 -0.166 0.000 0.995 143 V HN 0.671 nan 8.190 nan 0.000 0.429 144 H N 4.786 123.895 119.070 0.064 0.000 2.589 144 H HA 0.617 5.172 4.556 -0.001 0.000 0.335 144 H C -0.785 174.686 175.328 0.238 0.000 1.019 144 H CA -0.424 55.688 56.048 0.107 0.000 1.213 144 H CB 1.987 31.767 29.762 0.030 0.000 1.472 144 H HN 0.463 nan 8.280 nan 0.000 0.508 145 I N 1.612 122.386 120.570 0.340 0.000 2.530 145 I HA 0.579 4.749 4.170 -0.001 0.000 0.297 145 I C 0.460 176.790 176.117 0.356 0.000 1.011 145 I CA -0.662 60.807 61.300 0.281 0.000 1.107 145 I CB 2.458 40.547 38.000 0.147 0.000 1.285 145 I HN 0.614 nan 8.210 nan 0.000 0.436 146 G N 4.197 113.068 108.800 0.118 0.000 2.718 146 G HA2 0.702 4.661 3.960 -0.001 0.000 0.295 146 G HA3 0.702 4.661 3.960 -0.001 0.000 0.295 146 G C -1.982 172.802 174.900 -0.194 0.000 1.421 146 G CA -0.427 44.708 45.100 0.058 0.000 0.902 146 G HN 0.617 nan 8.290 nan 0.000 0.501 147 Y N -0.597 119.646 120.300 -0.095 0.000 2.656 147 Y HA 0.784 5.334 4.550 -0.001 0.000 0.334 147 Y C -2.313 173.672 175.900 0.143 0.000 1.179 147 Y CA -1.855 56.155 58.100 -0.149 0.000 1.050 147 Y CB 1.480 39.834 38.460 -0.176 0.000 1.308 147 Y HN 0.535 nan 8.280 nan 0.000 0.456 148 L N 4.866 126.240 121.223 0.252 0.000 2.342 148 L HA 0.612 4.952 4.340 -0.001 0.000 0.276 148 L C -2.576 174.414 176.870 0.201 0.000 0.997 148 L CA -2.860 52.066 54.840 0.144 0.000 0.838 148 L CB 1.590 43.771 42.059 0.204 0.000 1.224 148 L HN 0.608 nan 8.230 nan 0.000 0.416 149 P HA 0.255 nan 4.420 nan 0.000 0.276 149 P C -0.429 176.918 177.300 0.079 0.000 1.244 149 P CA -0.190 63.028 63.100 0.198 0.000 0.801 149 P CB 1.983 33.809 31.700 0.211 0.000 1.006 150 N N 0.539 119.265 118.700 0.044 0.000 2.531 150 N HA 0.096 4.835 4.740 -0.001 0.000 0.223 150 N C 1.234 176.706 175.510 -0.063 0.000 1.023 150 N CA 0.218 53.270 53.050 0.004 0.000 1.124 150 N CB 0.282 38.778 38.487 0.015 0.000 1.427 150 N HN 0.377 nan 8.380 nan 0.000 0.558 151 K N -0.218 120.125 120.400 -0.096 0.000 2.450 151 K HA 0.242 4.562 4.320 -0.001 0.000 0.206 151 K C -0.480 175.900 176.600 -0.367 0.000 1.148 151 K CA 0.124 56.240 56.287 -0.285 0.000 1.014 151 K CB 1.317 33.742 32.500 -0.125 0.000 0.966 151 K HN 0.230 nan 8.250 nan 0.000 0.566 152 Q N 1.102 120.821 119.800 -0.135 0.000 2.365 152 Q HA 0.480 4.819 4.340 -0.001 0.000 0.269 152 Q C -0.921 175.075 176.000 -0.008 0.000 1.061 152 Q CA -0.813 54.945 55.803 -0.076 0.000 0.816 152 Q CB 3.075 31.807 28.738 -0.010 0.000 1.325 152 Q HN -0.167 nan 8.270 nan 0.000 0.446 153 V N 1.579 121.502 119.914 0.015 0.000 3.103 153 V HA 0.602 4.722 4.120 -0.001 0.000 0.318 153 V C -1.103 175.014 176.094 0.038 0.000 1.114 153 V CA -0.917 61.444 62.300 0.101 0.000 1.020 153 V CB 2.075 33.981 31.823 0.138 0.000 1.085 153 V HN 0.566 nan 8.190 nan 0.000 0.446 154 L N 1.057 122.313 121.223 0.055 0.000 2.431 154 L HA 0.834 5.174 4.340 -0.001 0.000 0.266 154 L C 0.372 177.282 176.870 0.066 0.000 0.978 154 L CA 0.074 54.915 54.840 0.002 0.000 0.822 154 L CB 1.692 43.680 42.059 -0.118 0.000 1.310 154 L HN 0.796 nan 8.230 nan 0.000 0.409 155 G N 4.017 112.846 108.800 0.048 0.000 2.353 155 G HA2 0.236 4.196 3.960 -0.001 0.000 0.239 155 G HA3 0.236 4.196 3.960 -0.001 0.000 0.239 155 G C 0.931 175.868 174.900 0.063 0.000 1.295 155 G CA -0.256 44.878 45.100 0.057 0.000 0.884 155 G HN 0.840 nan 8.290 nan 0.000 0.537 156 L N 2.292 123.559 121.223 0.074 0.000 2.043 156 L HA -0.220 4.120 4.340 -0.001 0.000 0.212 156 L C 3.191 180.094 176.870 0.055 0.000 1.075 156 L CA 1.967 56.854 54.840 0.077 0.000 0.752 156 L CB -0.520 41.580 42.059 0.068 0.000 0.891 156 L HN 0.719 nan 8.230 nan 0.000 0.432 157 S N -0.799 114.926 115.700 0.042 0.000 2.423 157 S HA -0.158 4.311 4.470 -0.001 0.000 0.231 157 S C 1.941 176.553 174.600 0.022 0.000 1.014 157 S CA 0.792 59.010 58.200 0.031 0.000 0.965 157 S CB -0.163 63.053 63.200 0.026 0.000 0.785 157 S HN 0.209 nan 8.310 nan 0.000 0.495 158 K N 1.437 121.849 120.400 0.020 0.000 2.148 158 K HA 0.290 4.609 4.320 -0.001 0.000 0.204 158 K C 1.891 178.493 176.600 0.002 0.000 1.050 158 K CA 0.819 57.109 56.287 0.006 0.000 0.942 158 K CB -0.688 31.813 32.500 0.001 0.000 0.724 158 K HN 0.403 nan 8.250 nan 0.000 0.446 159 L N -0.316 120.916 121.223 0.014 0.000 2.017 159 L HA -0.188 4.152 4.340 -0.001 0.000 0.208 159 L C 2.310 179.189 176.870 0.016 0.000 1.073 159 L CA 1.422 56.270 54.840 0.014 0.000 0.745 159 L CB -0.602 41.486 42.059 0.048 0.000 0.894 159 L HN 0.170 nan 8.230 nan 0.000 0.432 160 A N 0.083 122.914 122.820 0.019 0.000 1.902 160 A HA -0.209 4.110 4.320 -0.001 0.000 0.217 160 A C 2.355 179.936 177.584 -0.005 0.000 1.181 160 A CA 1.472 53.514 52.037 0.008 0.000 0.623 160 A CB -0.508 18.500 19.000 0.013 0.000 0.818 160 A HN 0.330 nan 8.150 nan 0.000 0.443 161 R N -0.595 119.901 120.500 -0.008 0.000 2.152 161 R HA -0.040 4.300 4.340 -0.001 0.000 0.232 161 R C 1.874 178.151 176.300 -0.039 0.000 1.117 161 R CA 1.352 57.436 56.100 -0.027 0.000 0.981 161 R CB -0.486 29.797 30.300 -0.027 0.000 0.870 161 R HN 0.594 nan 8.270 nan 0.000 0.451 162 I N 0.198 120.762 120.570 -0.010 0.000 2.315 162 I HA -0.230 3.939 4.170 -0.001 0.000 0.248 162 I C 2.185 178.346 176.117 0.074 0.000 1.117 162 I CA 1.031 62.348 61.300 0.028 0.000 1.404 162 I CB -0.180 37.861 38.000 0.069 0.000 1.071 162 I HN -0.045 nan 8.210 nan 0.000 0.419 163 V N 0.469 120.406 119.914 0.037 0.000 2.407 163 V HA -0.223 3.896 4.120 -0.001 0.000 0.248 163 V C 2.492 178.576 176.094 -0.017 0.000 1.055 163 V CA 1.642 63.956 62.300 0.023 0.000 1.049 163 V CB -0.575 31.232 31.823 -0.027 0.000 0.662 163 V HN 0.388 nan 8.190 nan 0.000 0.455 164 E N 0.005 120.175 120.200 -0.050 0.000 2.072 164 E HA -0.125 4.225 4.350 -0.001 0.000 0.191 164 E C 2.204 178.724 176.600 -0.133 0.000 0.985 164 E CA 1.218 57.569 56.400 -0.082 0.000 0.801 164 E CB -0.199 29.458 29.700 -0.071 0.000 0.750 164 E HN 0.574 nan 8.360 nan 0.000 0.452 165 I N -0.096 120.369 120.570 -0.176 0.000 2.208 165 I HA -0.296 3.874 4.170 -0.001 0.000 0.245 165 I C 2.035 177.933 176.117 -0.365 0.000 1.097 165 I CA 1.409 62.521 61.300 -0.314 0.000 1.363 165 I CB -0.304 37.425 38.000 -0.450 0.000 1.051 165 I HN 0.116 nan 8.210 nan 0.000 0.413 166 Y N 0.139 120.378 120.300 -0.101 0.000 2.436 166 Y HA -0.109 4.441 4.550 -0.001 0.000 0.288 166 Y C 2.917 178.741 175.900 -0.126 0.000 1.112 166 Y CA 0.831 58.872 58.100 -0.099 0.000 1.220 166 Y CB -0.177 38.248 38.460 -0.058 0.000 1.073 166 Y HN 0.160 nan 8.280 nan 0.000 0.552 167 S N 0.350 116.055 115.700 0.008 0.000 2.406 167 S HA -0.131 4.338 4.470 -0.001 0.000 0.228 167 S C 1.412 175.916 174.600 -0.160 0.000 1.020 167 S CA 0.461 58.603 58.200 -0.096 0.000 0.965 167 S CB -0.320 62.792 63.200 -0.146 0.000 0.798 167 S HN 0.148 nan 8.310 nan 0.000 0.488 168 R N 2.246 122.646 120.500 -0.167 0.000 4.860 168 R HA 0.390 4.730 4.340 -0.001 0.000 0.191 168 R C -0.003 176.105 176.300 -0.319 0.000 1.936 168 R CA 0.112 56.093 56.100 -0.198 0.000 1.609 168 R CB -0.500 29.668 30.300 -0.220 0.000 1.392 168 R HN 0.481 nan 8.270 nan 0.000 0.844 169 R N -0.695 119.624 120.500 -0.301 0.000 2.781 169 R HA 0.370 4.710 4.340 -0.001 0.000 0.268 169 R C -0.951 175.281 176.300 -0.114 0.000 1.047 169 R CA -1.109 54.695 56.100 -0.493 0.000 0.925 169 R CB 1.032 30.979 30.300 -0.589 0.000 1.246 169 R HN 0.049 nan 8.270 nan 0.000 0.456 170 L N 2.457 123.731 121.223 0.085 0.000 2.360 170 L HA 0.271 4.610 4.340 -0.001 0.000 0.276 170 L C 0.150 177.110 176.870 0.151 0.000 1.121 170 L CA 0.064 55.005 54.840 0.168 0.000 0.845 170 L CB 0.491 42.694 42.059 0.239 0.000 1.143 170 L HN 0.364 nan 8.230 nan 0.000 0.452 171 Q N 2.364 122.265 119.800 0.168 0.000 2.882 171 Q HA 0.668 5.008 4.340 -0.001 0.000 0.315 171 Q C -1.320 174.738 176.000 0.096 0.000 1.004 171 Q CA -0.759 55.149 55.803 0.176 0.000 0.777 171 Q CB 3.118 32.007 28.738 0.252 0.000 1.506 171 Q HN 0.314 nan 8.270 nan 0.000 0.489 172 V N 1.239 121.176 119.914 0.039 0.000 2.686 172 V HA 0.156 4.275 4.120 -0.001 0.000 0.306 172 V C 0.945 177.005 176.094 -0.057 0.000 1.065 172 V CA -0.422 61.811 62.300 -0.112 0.000 0.894 172 V CB 1.778 33.549 31.823 -0.086 0.000 1.004 172 V HN 0.779 nan 8.190 nan 0.000 0.424 173 Q N 1.936 121.621 119.800 -0.191 0.000 2.152 173 Q HA -0.246 4.093 4.340 -0.001 0.000 0.206 173 Q C 1.553 177.555 176.000 0.003 0.000 0.985 173 Q CA 2.487 58.255 55.803 -0.059 0.000 0.863 173 Q CB 0.288 28.980 28.738 -0.078 0.000 0.904 173 Q HN 0.885 nan 8.270 nan 0.000 0.422 174 E N -0.151 120.035 120.200 -0.023 0.000 2.077 174 E HA -0.192 4.158 4.350 -0.001 0.000 0.193 174 E C 1.892 178.481 176.600 -0.018 0.000 0.989 174 E CA 1.163 57.554 56.400 -0.014 0.000 0.800 174 E CB -0.155 29.536 29.700 -0.016 0.000 0.746 174 E HN 0.221 nan 8.360 nan 0.000 0.452 175 R N 0.479 120.969 120.500 -0.015 0.000 2.073 175 R HA -0.145 4.194 4.340 -0.001 0.000 0.234 175 R C 2.287 178.552 176.300 -0.059 0.000 1.134 175 R CA 1.119 57.201 56.100 -0.030 0.000 0.952 175 R CB -0.368 29.929 30.300 -0.004 0.000 0.850 175 R HN 0.216 nan 8.270 nan 0.000 0.433 176 L N 1.076 122.293 121.223 -0.009 0.000 2.013 176 L HA -0.175 4.165 4.340 -0.001 0.000 0.212 176 L C 1.945 178.774 176.870 -0.068 0.000 1.073 176 L CA 2.274 57.105 54.840 -0.015 0.000 0.753 176 L CB -0.888 41.231 42.059 0.100 0.000 0.890 176 L HN 0.182 nan 8.230 nan 0.000 0.432 177 T N -0.475 114.060 114.554 -0.031 0.000 2.674 177 T HA -0.250 4.099 4.350 -0.001 0.000 0.265 177 T C 1.898 176.548 174.700 -0.083 0.000 1.039 177 T CA 1.838 63.916 62.100 -0.036 0.000 1.150 177 T CB -0.285 68.580 68.868 -0.005 0.000 0.864 177 T HN 0.356 nan 8.240 nan 0.000 0.427 178 K N 0.809 121.153 120.400 -0.092 0.000 2.026 178 K HA -0.157 4.162 4.320 -0.001 0.000 0.208 178 K C 2.497 178.983 176.600 -0.190 0.000 1.048 178 K CA 1.379 57.598 56.287 -0.113 0.000 0.929 178 K CB -0.111 32.336 32.500 -0.088 0.000 0.713 178 K HN 0.408 nan 8.250 nan 0.000 0.439 179 Q N 0.266 119.882 119.800 -0.305 0.000 2.135 179 Q HA -0.155 4.184 4.340 -0.001 0.000 0.204 179 Q C 2.165 177.837 176.000 -0.547 0.000 0.981 179 Q CA 1.624 57.077 55.803 -0.584 0.000 0.856 179 Q CB -0.114 27.955 28.738 -1.114 0.000 0.902 179 Q HN 0.399 nan 8.270 nan 0.000 0.425 180 I N 0.466 120.824 120.570 -0.353 0.000 2.202 180 I HA -0.270 3.899 4.170 -0.001 0.000 0.242 180 I C 2.436 178.485 176.117 -0.114 0.000 1.091 180 I CA 0.947 62.160 61.300 -0.145 0.000 1.368 180 I CB -0.412 37.551 38.000 -0.063 0.000 1.058 180 I HN 0.164 nan 8.210 nan 0.000 0.410 181 A N 0.426 123.169 122.820 -0.128 0.000 1.877 181 A HA -0.151 4.168 4.320 -0.001 0.000 0.216 181 A C 2.415 179.927 177.584 -0.120 0.000 1.186 181 A CA 1.730 53.693 52.037 -0.123 0.000 0.620 181 A CB -0.999 17.933 19.000 -0.113 0.000 0.822 181 A HN 0.235 nan 8.150 nan 0.000 0.443 182 V N -0.134 119.707 119.914 -0.121 0.000 2.490 182 V HA -0.236 3.884 4.120 -0.001 0.000 0.250 182 V C 3.004 179.056 176.094 -0.070 0.000 1.061 182 V CA 1.826 64.070 62.300 -0.095 0.000 1.064 182 V CB -1.180 30.585 31.823 -0.096 0.000 0.670 182 V HN 0.631 nan 8.190 nan 0.000 0.461 183 A N 0.267 123.052 122.820 -0.060 0.000 1.858 183 A HA -0.167 4.153 4.320 -0.001 0.000 0.216 183 A C 2.150 179.706 177.584 -0.046 0.000 1.190 183 A CA 1.923 53.961 52.037 0.001 0.000 0.617 183 A CB -0.543 18.521 19.000 0.107 0.000 0.827 183 A HN 0.492 nan 8.150 nan 0.000 0.443 184 I N -0.483 120.035 120.570 -0.087 0.000 2.264 184 I HA -0.240 3.930 4.170 -0.001 0.000 0.248 184 I C 2.574 178.596 176.117 -0.158 0.000 1.111 184 I CA 1.704 62.910 61.300 -0.157 0.000 1.382 184 I CB -0.720 37.158 38.000 -0.204 0.000 1.060 184 I HN 0.252 nan 8.210 nan 0.000 0.418 185 T N 0.334 114.815 114.554 -0.122 0.000 2.674 185 T HA -0.166 4.183 4.350 -0.001 0.000 0.265 185 T C 1.735 176.393 174.700 -0.069 0.000 1.039 185 T CA 1.450 63.491 62.100 -0.098 0.000 1.150 185 T CB -0.211 68.609 68.868 -0.082 0.000 0.864 185 T HN 0.431 nan 8.240 nan 0.000 0.427 186 E N 0.831 120.999 120.200 -0.053 0.000 2.268 186 E HA 0.032 4.381 4.350 -0.001 0.000 0.195 186 E C 2.275 178.855 176.600 -0.032 0.000 0.995 186 E CA 0.749 57.130 56.400 -0.032 0.000 0.836 186 E CB -0.078 29.611 29.700 -0.017 0.000 0.763 186 E HN 0.449 nan 8.360 nan 0.000 0.491 187 A N 0.169 122.959 122.820 -0.051 0.000 2.030 187 A HA 0.010 4.329 4.320 -0.001 0.000 0.215 187 A C 1.743 179.290 177.584 -0.061 0.000 1.164 187 A CA 0.725 52.731 52.037 -0.050 0.000 0.697 187 A CB 0.280 19.242 19.000 -0.062 0.000 0.827 187 A HN 0.088 nan 8.150 nan 0.000 0.457 188 L N -2.522 118.647 121.223 -0.090 0.000 2.840 188 L HA 0.271 4.611 4.340 -0.001 0.000 0.249 188 L C 0.312 177.154 176.870 -0.046 0.000 1.119 188 L CA 0.455 55.242 54.840 -0.088 0.000 0.930 188 L CB -0.288 41.659 42.059 -0.186 0.000 1.295 188 L HN 0.371 nan 8.230 nan 0.000 0.534 189 Q N 0.347 120.123 119.800 -0.041 0.000 2.452 189 Q HA -0.165 4.175 4.340 -0.001 0.000 0.318 189 Q C -2.195 173.802 176.000 -0.005 0.000 1.386 189 Q CA 0.276 56.069 55.803 -0.017 0.000 0.872 189 Q CB -1.281 27.459 28.738 0.002 0.000 1.151 189 Q HN 0.295 nan 8.270 nan 0.000 0.417 190 P HA 0.097 nan 4.420 nan 0.000 0.274 190 P C 0.235 177.565 177.300 0.050 0.000 1.256 190 P CA 0.484 63.608 63.100 0.040 0.000 0.795 190 P CB 0.909 32.644 31.700 0.059 0.000 1.038 191 A N 0.691 123.561 122.820 0.084 0.000 2.015 191 A HA 0.271 4.591 4.320 -0.001 0.000 0.219 191 A C 1.164 178.814 177.584 0.109 0.000 1.163 191 A CA 1.758 53.845 52.037 0.083 0.000 0.646 191 A CB -1.123 17.930 19.000 0.089 0.000 0.806 191 A HN 0.807 nan 8.150 nan 0.000 0.448 192 G N -3.063 105.818 108.800 0.134 0.000 2.466 192 G HA2 0.507 4.466 3.960 -0.001 0.000 0.291 192 G HA3 0.507 4.466 3.960 -0.001 0.000 0.291 192 G C -1.591 173.186 174.900 -0.205 0.000 1.460 192 G CA 0.239 45.409 45.100 0.117 0.000 0.791 192 G HN 1.204 nan 8.290 nan 0.000 0.505 193 V N -0.719 118.801 119.914 -0.657 0.000 3.000 193 V HA 0.929 5.049 4.120 -0.001 0.000 0.300 193 V C -0.365 174.984 176.094 -1.243 0.000 1.251 193 V CA 0.443 62.122 62.300 -1.036 0.000 0.972 193 V CB 2.007 33.569 31.823 -0.435 0.000 1.065 193 V HN 1.981 nan 8.190 nan 0.000 0.431 194 G N 3.712 111.656 108.800 -1.426 0.000 2.617 194 G HA2 0.690 4.649 3.960 -0.001 0.000 0.306 194 G HA3 0.690 4.649 3.960 -0.001 0.000 0.306 194 G C -1.765 172.941 174.900 -0.324 0.000 1.360 194 G CA -0.622 43.972 45.100 -0.842 0.000 0.983 194 G HN 1.099 nan 8.290 nan 0.000 0.496 195 V N 1.910 121.822 119.914 -0.004 0.000 2.569 195 V HA 0.511 4.631 4.120 -0.001 0.000 0.301 195 V C -0.549 175.661 176.094 0.194 0.000 1.044 195 V CA -0.653 61.718 62.300 0.118 0.000 0.874 195 V CB 1.690 33.518 31.823 0.008 0.000 1.002 195 V HN 0.625 nan 8.190 nan 0.000 0.424 196 V N 6.200 126.271 119.914 0.262 0.000 2.604 196 V HA 0.598 4.718 4.120 -0.001 0.000 0.305 196 V C -0.438 175.722 176.094 0.110 0.000 1.043 196 V CA -0.474 61.952 62.300 0.210 0.000 0.888 196 V CB 2.177 34.161 31.823 0.268 0.000 0.995 196 V HN 0.708 nan 8.190 nan 0.000 0.429 197 I N 3.579 124.192 120.570 0.073 0.000 2.466 197 I HA 0.489 4.659 4.170 -0.001 0.000 0.289 197 I C -0.437 175.710 176.117 0.050 0.000 1.026 197 I CA -0.400 60.911 61.300 0.019 0.000 1.078 197 I CB 2.175 40.197 38.000 0.037 0.000 1.249 197 I HN 0.646 nan 8.210 nan 0.000 0.429 198 E N 5.503 125.716 120.200 0.023 0.000 2.165 198 E HA 0.785 5.135 4.350 -0.001 0.000 0.266 198 E C -1.371 175.267 176.600 0.062 0.000 0.889 198 E CA -0.491 55.946 56.400 0.062 0.000 0.756 198 E CB 1.767 31.518 29.700 0.085 0.000 1.131 198 E HN 0.748 nan 8.360 nan 0.000 0.411 199 A N 2.999 125.891 122.820 0.120 0.000 2.587 199 A HA 0.624 4.943 4.320 -0.001 0.000 0.293 199 A C -0.949 176.763 177.584 0.213 0.000 1.087 199 A CA -0.746 51.386 52.037 0.158 0.000 0.692 199 A CB 2.121 21.269 19.000 0.246 0.000 1.291 199 A HN 0.479 nan 8.150 nan 0.000 0.407 200 T N 1.871 116.537 114.554 0.185 0.000 2.758 200 T HA 0.433 4.782 4.350 -0.001 0.000 0.285 200 T C -0.635 174.204 174.700 0.231 0.000 0.981 200 T CA -0.050 62.163 62.100 0.189 0.000 0.965 200 T CB 0.145 69.080 68.868 0.112 0.000 0.927 200 T HN 0.516 nan 8.240 nan 0.000 0.448 201 H N 4.702 123.811 119.070 0.065 0.000 2.705 201 H HA 0.148 4.704 4.556 -0.001 0.000 0.291 201 H C 0.985 176.337 175.328 0.040 0.000 1.085 201 H CA -0.812 55.277 56.048 0.068 0.000 1.357 201 H CB 1.062 30.803 29.762 -0.034 0.000 1.419 201 H HN 0.440 nan 8.280 nan 0.000 0.462 202 M N 2.034 121.710 119.600 0.127 0.000 2.202 202 M HA -0.149 4.331 4.480 -0.001 0.000 0.262 202 M C 2.387 178.705 176.300 0.030 0.000 1.063 202 M CA 0.936 56.275 55.300 0.065 0.000 1.097 202 M CB -1.015 31.611 32.600 0.044 0.000 1.382 202 M HN 0.641 nan 8.290 nan 0.000 0.413 203 C N -1.826 117.483 119.300 0.015 0.000 2.511 203 C HA 0.108 4.567 4.460 -0.001 0.000 0.277 203 C C 2.210 177.134 174.990 -0.110 0.000 1.451 203 C CA -0.023 58.925 59.018 -0.117 0.000 1.735 203 C CB -1.548 26.005 27.740 -0.311 0.000 1.704 203 C HN 0.516 nan 8.230 nan 0.000 0.571 204 M N -0.354 119.234 119.600 -0.020 0.000 2.379 204 M HA 0.135 4.615 4.480 -0.001 0.000 0.265 204 M C 1.685 177.982 176.300 -0.006 0.000 1.095 204 M CA 0.433 55.720 55.300 -0.022 0.000 1.075 204 M CB 0.663 33.254 32.600 -0.015 0.000 1.443 204 M HN 0.297 nan 8.290 nan 0.000 0.519 205 V N -0.110 119.810 119.914 0.011 0.000 2.581 205 V HA 0.011 4.130 4.120 -0.001 0.000 0.240 205 V C 1.889 177.986 176.094 0.005 0.000 1.054 205 V CA 1.085 63.393 62.300 0.014 0.000 1.076 205 V CB -0.090 31.750 31.823 0.029 0.000 0.748 205 V HN 0.409 nan 8.190 nan 0.000 0.474 206 M N 0.277 119.879 119.600 0.003 0.000 2.595 206 M HA 0.142 4.622 4.480 -0.001 0.000 0.248 206 M C 0.764 177.060 176.300 -0.007 0.000 1.119 206 M CA 0.855 56.156 55.300 0.001 0.000 1.079 206 M CB 0.061 32.664 32.600 0.005 0.000 1.472 206 M HN 0.459 nan 8.290 nan 0.000 0.501 207 R N -2.434 118.053 120.500 -0.021 0.000 2.907 207 R HA 0.701 5.040 4.340 -0.001 0.000 0.266 207 R C 0.443 176.723 176.300 -0.034 0.000 1.031 207 R CA -0.622 55.463 56.100 -0.025 0.000 0.904 207 R CB -0.205 30.073 30.300 -0.035 0.000 1.358 207 R HN 0.005 nan 8.270 nan 0.000 0.438 208 G N 0.084 108.868 108.800 -0.026 0.000 2.634 208 G HA2 -0.410 3.550 3.960 -0.001 0.000 0.318 208 G HA3 -0.410 3.550 3.960 -0.001 0.000 0.318 208 G C 1.030 175.923 174.900 -0.011 0.000 1.207 208 G CA 1.852 46.941 45.100 -0.018 0.000 0.987 208 G HN 1.402 nan 8.290 nan 0.000 0.547 209 V N -1.295 118.610 119.914 -0.015 0.000 3.078 209 V HA 0.145 4.265 4.120 -0.001 0.000 0.265 209 V C 1.272 177.360 176.094 -0.010 0.000 1.122 209 V CA 2.359 64.653 62.300 -0.011 0.000 1.141 209 V CB -1.040 30.774 31.823 -0.015 0.000 0.735 209 V HN 0.960 nan 8.190 nan 0.000 0.498 210 Q N 0.484 120.277 119.800 -0.012 0.000 2.426 210 Q HA -0.193 4.147 4.340 -0.001 0.000 0.359 210 Q C -0.511 175.488 176.000 -0.003 0.000 1.381 210 Q CA 0.679 56.478 55.803 -0.006 0.000 1.060 210 Q CB -0.912 27.824 28.738 -0.003 0.000 1.253 210 Q HN 0.666 nan 8.270 nan 0.000 0.363 211 K N 1.579 121.976 120.400 -0.004 0.000 2.354 211 K HA 0.355 4.675 4.320 -0.001 0.000 0.257 211 K C 0.169 176.772 176.600 0.005 0.000 1.062 211 K CA -0.328 55.959 56.287 -0.001 0.000 0.971 211 K CB 0.664 33.160 32.500 -0.007 0.000 1.305 211 K HN 0.221 nan 8.250 nan 0.000 0.449 212 M N 1.422 121.027 119.600 0.008 0.000 2.103 212 M HA 0.068 4.548 4.480 -0.001 0.000 0.291 212 M C 1.160 177.468 176.300 0.014 0.000 1.216 212 M CA 0.421 55.729 55.300 0.013 0.000 1.132 212 M CB 0.132 32.739 32.600 0.012 0.000 1.396 212 M HN 0.577 nan 8.290 nan 0.000 0.479 213 N N -2.161 116.550 118.700 0.018 0.000 2.887 213 N HA -0.190 4.550 4.740 -0.001 0.000 0.219 213 N C 0.190 175.711 175.510 0.019 0.000 0.855 213 N CA 1.351 54.412 53.050 0.018 0.000 1.164 213 N CB -1.375 37.119 38.487 0.012 0.000 0.969 213 N HN 0.735 nan 8.380 nan 0.000 0.610 214 S N 1.540 117.249 115.700 0.016 0.000 2.549 214 S HA 0.301 4.771 4.470 -0.001 0.000 0.286 214 S C 0.038 174.652 174.600 0.024 0.000 1.314 214 S CA 0.280 58.487 58.200 0.011 0.000 1.062 214 S CB 0.535 63.734 63.200 -0.002 0.000 0.865 214 S HN 0.174 nan 8.310 nan 0.000 0.498 215 K N 2.608 123.020 120.400 0.019 0.000 2.469 215 K HA 0.384 4.704 4.320 -0.001 0.000 0.254 215 K C -1.169 175.440 176.600 0.014 0.000 0.939 215 K CA -0.777 55.533 56.287 0.039 0.000 0.812 215 K CB 2.145 34.673 32.500 0.048 0.000 1.301 215 K HN 0.494 nan 8.250 nan 0.000 0.433 216 T N 1.669 116.241 114.554 0.030 0.000 2.758 216 T HA 0.347 4.697 4.350 -0.001 0.000 0.285 216 T C -0.556 174.167 174.700 0.038 0.000 0.981 216 T CA -0.593 61.497 62.100 -0.017 0.000 0.965 216 T CB 0.976 69.763 68.868 -0.137 0.000 0.927 216 T HN 0.150 nan 8.240 nan 0.000 0.448 217 V N 4.269 124.196 119.914 0.023 0.000 2.448 217 V HA 0.663 4.782 4.120 -0.001 0.000 0.295 217 V C 0.321 176.436 176.094 0.036 0.000 1.025 217 V CA -0.936 61.390 62.300 0.044 0.000 0.859 217 V CB 1.738 33.588 31.823 0.044 0.000 0.988 217 V HN 1.062 nan 8.190 nan 0.000 0.431 218 T N 0.636 115.219 114.554 0.049 0.000 2.841 218 T HA 0.709 5.059 4.350 -0.001 0.000 0.283 218 T C -0.459 174.279 174.700 0.063 0.000 1.000 218 T CA -0.721 61.404 62.100 0.041 0.000 0.977 218 T CB 1.725 70.611 68.868 0.031 0.000 0.979 218 T HN 0.598 nan 8.240 nan 0.000 0.446 219 S N 1.529 117.268 115.700 0.064 0.000 2.594 219 S HA 0.634 5.103 4.470 -0.001 0.000 0.296 219 S C -0.878 173.767 174.600 0.075 0.000 1.124 219 S CA -0.509 57.748 58.200 0.095 0.000 1.011 219 S CB 1.328 64.599 63.200 0.118 0.000 1.016 219 S HN 0.827 nan 8.310 nan 0.000 0.485 220 T N 6.242 120.838 114.554 0.070 0.000 2.786 220 T HA 0.506 4.856 4.350 -0.001 0.000 0.283 220 T C -0.766 173.946 174.700 0.020 0.000 0.992 220 T CA -0.572 61.545 62.100 0.028 0.000 0.954 220 T CB 0.850 69.710 68.868 -0.014 0.000 0.934 220 T HN 0.536 nan 8.240 nan 0.000 0.440 221 M N 4.944 124.564 119.600 0.034 0.000 2.125 221 M HA 0.507 4.987 4.480 -0.001 0.000 0.321 221 M C -0.983 175.330 176.300 0.022 0.000 0.983 221 M CA -0.450 54.882 55.300 0.054 0.000 0.934 221 M CB 1.157 33.839 32.600 0.136 0.000 1.542 221 M HN 0.407 nan 8.290 nan 0.000 0.424 222 L N 1.110 122.314 121.223 -0.032 0.000 2.341 222 L HA 0.910 5.250 4.340 -0.001 0.000 0.267 222 L C 1.064 177.952 176.870 0.029 0.000 1.009 222 L CA -0.630 54.196 54.840 -0.024 0.000 0.819 222 L CB 1.911 43.922 42.059 -0.080 0.000 1.323 222 L HN 0.913 nan 8.230 nan 0.000 0.425 223 G N 0.996 109.819 108.800 0.038 0.000 2.583 223 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.292 223 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.292 223 G C 0.856 175.820 174.900 0.108 0.000 1.203 223 G CA 0.725 45.864 45.100 0.065 0.000 0.987 223 G HN 0.965 nan 8.290 nan 0.000 0.554 224 V N -2.373 117.628 119.914 0.144 0.000 2.913 224 V HA 0.148 4.268 4.120 -0.001 0.000 0.260 224 V C 2.455 178.620 176.094 0.119 0.000 1.098 224 V CA 2.708 65.073 62.300 0.109 0.000 1.121 224 V CB -0.785 31.085 31.823 0.077 0.000 0.714 224 V HN 0.590 nan 8.190 nan 0.000 0.487 225 F N 0.856 120.781 119.950 -0.041 0.000 2.293 225 F HA 0.127 4.654 4.527 -0.001 0.000 0.300 225 F C 2.655 178.446 175.800 -0.015 0.000 1.086 225 F CA 1.820 59.789 58.000 -0.050 0.000 1.375 225 F CB -0.327 38.599 39.000 -0.124 0.000 1.045 225 F HN 0.111 nan 8.300 nan 0.000 0.516 226 R N -0.032 120.566 120.500 0.164 0.000 2.105 226 R HA -0.030 4.310 4.340 -0.001 0.000 0.214 226 R C 2.103 178.437 176.300 0.056 0.000 1.091 226 R CA 0.727 56.885 56.100 0.095 0.000 1.007 226 R CB 0.068 30.410 30.300 0.071 0.000 0.912 226 R HN 0.026 nan 8.270 nan 0.000 0.450 227 E N 0.866 121.095 120.200 0.048 0.000 2.046 227 E HA -0.113 4.237 4.350 -0.001 0.000 0.190 227 E C 0.013 176.619 176.600 0.011 0.000 0.982 227 E CA 0.744 57.160 56.400 0.027 0.000 0.800 227 E CB -0.281 29.434 29.700 0.025 0.000 0.756 227 E HN 0.245 nan 8.360 nan 0.000 0.449 228 D N 1.344 121.743 120.400 -0.002 0.000 2.316 228 D HA 0.036 4.676 4.640 -0.001 0.000 0.245 228 D C -1.516 174.763 176.300 -0.036 0.000 1.171 228 D CA -2.037 51.947 54.000 -0.025 0.000 0.856 228 D CB 1.603 42.374 40.800 -0.047 0.000 1.090 228 D HN -0.128 nan 8.370 nan 0.000 0.476 229 P HA -0.121 nan 4.420 nan 0.000 0.219 229 P C 0.855 178.133 177.300 -0.037 0.000 1.150 229 P CA 0.888 63.975 63.100 -0.021 0.000 0.814 229 P CB 0.615 32.308 31.700 -0.012 0.000 0.787 230 K N -0.502 119.869 120.400 -0.048 0.000 2.097 230 K HA -0.036 4.283 4.320 -0.001 0.000 0.205 230 K C 2.256 178.799 176.600 -0.095 0.000 1.050 230 K CA 1.582 57.834 56.287 -0.058 0.000 0.938 230 K CB -0.764 31.705 32.500 -0.052 0.000 0.718 230 K HN 0.116 nan 8.250 nan 0.000 0.442 231 T N 1.043 115.512 114.554 -0.141 0.000 2.643 231 T HA -0.152 4.197 4.350 -0.001 0.000 0.264 231 T C 1.891 176.410 174.700 -0.302 0.000 1.045 231 T CA 1.155 63.089 62.100 -0.276 0.000 1.155 231 T CB -0.144 68.505 68.868 -0.365 0.000 0.863 231 T HN 0.240 nan 8.240 nan 0.000 0.420 232 R N 0.799 121.188 120.500 -0.185 0.000 2.081 232 R HA -0.097 4.243 4.340 -0.001 0.000 0.235 232 R C 2.505 178.826 176.300 0.035 0.000 1.131 232 R CA 1.469 57.548 56.100 -0.034 0.000 0.960 232 R CB -0.173 30.153 30.300 0.044 0.000 0.856 232 R HN 0.440 nan 8.270 nan 0.000 0.436 233 E N 0.367 120.561 120.200 -0.009 0.000 2.110 233 E HA -0.245 4.104 4.350 -0.001 0.000 0.193 233 E C 1.742 178.334 176.600 -0.013 0.000 0.988 233 E CA 1.298 57.694 56.400 -0.006 0.000 0.804 233 E CB 0.050 29.739 29.700 -0.019 0.000 0.745 233 E HN 0.437 nan 8.360 nan 0.000 0.458 234 E N -0.296 119.887 120.200 -0.029 0.000 2.051 234 E HA -0.204 4.145 4.350 -0.001 0.000 0.192 234 E C 2.025 178.642 176.600 0.029 0.000 0.991 234 E CA 1.059 57.444 56.400 -0.025 0.000 0.799 234 E CB -0.320 29.345 29.700 -0.058 0.000 0.748 234 E HN 0.226 nan 8.360 nan 0.000 0.449 235 F N 1.202 121.084 119.950 -0.113 0.000 2.095 235 F HA -0.207 4.320 4.527 -0.001 0.000 0.298 235 F C 1.908 177.712 175.800 0.006 0.000 1.104 235 F CA 1.079 59.069 58.000 -0.016 0.000 1.232 235 F CB -0.444 38.597 39.000 0.069 0.000 0.987 235 F HN 0.095 nan 8.300 nan 0.000 0.475 236 L N 0.307 121.458 121.223 -0.121 0.000 2.127 236 L HA -0.186 4.153 4.340 -0.001 0.000 0.211 236 L C 2.420 179.164 176.870 -0.211 0.000 1.089 236 L CA 2.100 56.800 54.840 -0.234 0.000 0.757 236 L CB -1.732 40.292 42.059 -0.059 0.000 0.899 236 L HN 0.230 nan 8.230 nan 0.000 0.434 237 T N -1.248 113.227 114.554 -0.132 0.000 2.852 237 T HA -0.052 4.298 4.350 -0.001 0.000 0.256 237 T C 1.768 176.390 174.700 -0.130 0.000 1.038 237 T CA 0.442 62.475 62.100 -0.110 0.000 1.141 237 T CB -0.100 68.728 68.868 -0.067 0.000 0.869 237 T HN 0.030 nan 8.240 nan 0.000 0.439 238 L N 1.718 122.869 121.223 -0.119 0.000 2.353 238 L HA 0.111 4.450 4.340 -0.001 0.000 0.220 238 L C 2.064 178.837 176.870 -0.161 0.000 1.133 238 L CA 1.142 55.921 54.840 -0.100 0.000 0.798 238 L CB -0.857 41.183 42.059 -0.032 0.000 0.922 238 L HN 0.470 nan 8.230 nan 0.000 0.445 239 I N -4.329 116.061 120.570 -0.300 0.000 3.793 239 I HA 0.088 4.258 4.170 -0.001 0.000 0.315 239 I C 1.327 177.208 176.117 -0.394 0.000 1.275 239 I CA -0.144 60.913 61.300 -0.406 0.000 1.214 239 I CB -0.144 37.448 38.000 -0.680 0.000 1.018 239 I HN -0.074 nan 8.210 nan 0.000 0.439 240 R N 2.206 122.546 120.500 -0.266 0.000 2.637 240 R HA 0.251 4.591 4.340 -0.001 0.000 0.269 240 R C 0.923 177.143 176.300 -0.134 0.000 1.089 240 R CA 0.685 56.668 56.100 -0.194 0.000 1.177 240 R CB 0.726 30.943 30.300 -0.138 0.000 1.091 240 R HN 0.605 nan 8.270 nan 0.000 0.540 241 S N 0.000 115.642 115.700 -0.096 0.000 2.498 241 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 241 S CA 0.000 58.166 58.200 -0.057 0.000 1.107 241 S CB 0.000 63.174 63.200 -0.043 0.000 0.593 241 S HN 0.000 nan 8.310 nan 0.000 0.517