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 1is8_1_I 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 GXXKMNSKTV 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 0.000 176.306 176.300 0.011 0.000 0.893 48 R CA 0.000 56.104 56.100 0.007 0.000 0.921 48 R CB 0.000 30.301 30.300 0.001 0.000 0.687 49 P HA 0.158 nan 4.420 nan 0.000 0.272 49 P C -0.647 176.666 177.300 0.021 0.000 1.223 49 P CA -0.472 62.644 63.100 0.025 0.000 0.784 49 P CB 0.782 32.491 31.700 0.015 0.000 0.923 50 R N 1.123 121.644 120.500 0.036 0.000 2.679 50 R HA 0.246 4.586 4.340 0.001 0.000 0.268 50 R C 0.316 176.628 176.300 0.021 0.000 1.044 50 R CA 0.120 56.236 56.100 0.026 0.000 1.105 50 R CB 0.299 30.628 30.300 0.048 0.000 0.989 50 R HN 0.760 nan 8.270 nan 0.000 0.447 51 S N 1.477 117.185 115.700 0.014 0.000 2.648 51 S HA 0.233 4.703 4.470 0.001 0.000 0.305 51 S C 0.471 175.080 174.600 0.015 0.000 1.094 51 S CA -1.026 57.181 58.200 0.012 0.000 0.983 51 S CB 1.845 65.049 63.200 0.008 0.000 1.101 51 S HN 0.633 nan 8.310 nan 0.000 0.514 52 E N 0.913 121.122 120.200 0.014 0.000 2.209 52 E HA -0.174 4.176 4.350 0.001 0.000 0.196 52 E C 1.653 178.264 176.600 0.019 0.000 0.993 52 E CA 1.212 57.623 56.400 0.018 0.000 0.819 52 E CB -0.192 29.518 29.700 0.016 0.000 0.745 52 E HN 0.889 nan 8.360 nan 0.000 0.477 53 E N 0.737 120.947 120.200 0.015 0.000 2.047 53 E HA -0.187 4.163 4.350 0.001 0.000 0.191 53 E C 1.260 177.870 176.600 0.017 0.000 0.987 53 E CA 1.212 57.620 56.400 0.015 0.000 0.799 53 E CB 0.134 29.840 29.700 0.011 0.000 0.752 53 E HN 0.083 nan 8.360 nan 0.000 0.449 54 D N 0.736 121.144 120.400 0.014 0.000 2.133 54 D HA -0.190 4.450 4.640 0.001 0.000 0.195 54 D C 1.684 177.996 176.300 0.020 0.000 0.997 54 D CA 1.025 55.032 54.000 0.012 0.000 0.840 54 D CB -0.521 40.283 40.800 0.007 0.000 0.947 54 D HN 0.213 nan 8.370 nan 0.000 0.452 55 N N 0.910 119.626 118.700 0.027 0.000 2.084 55 N HA -0.136 4.604 4.740 0.001 0.000 0.190 55 N C 1.672 177.208 175.510 0.045 0.000 1.030 55 N CA 0.863 53.936 53.050 0.037 0.000 0.849 55 N CB -0.315 38.197 38.487 0.041 0.000 1.012 55 N HN 0.454 nan 8.380 nan 0.000 0.423 56 E N 0.667 120.892 120.200 0.041 0.000 2.110 56 E HA -0.080 4.270 4.350 0.001 0.000 0.193 56 E C 2.003 178.633 176.600 0.049 0.000 0.988 56 E CA 0.642 57.070 56.400 0.048 0.000 0.804 56 E CB -0.140 29.582 29.700 0.036 0.000 0.745 56 E HN 0.330 nan 8.360 nan 0.000 0.458 57 L N 0.950 122.195 121.223 0.035 0.000 2.217 57 L HA -0.081 4.259 4.340 0.001 0.000 0.211 57 L C 1.877 178.765 176.870 0.030 0.000 1.107 57 L CA 0.607 55.465 54.840 0.031 0.000 0.783 57 L CB -0.260 41.810 42.059 0.019 0.000 0.919 57 L HN 0.130 nan 8.230 nan 0.000 0.442 58 N N -0.231 118.486 118.700 0.029 0.000 2.356 58 N HA -0.022 4.718 4.740 0.001 0.000 0.178 58 N C 1.799 177.327 175.510 0.030 0.000 1.075 58 N CA 0.268 53.330 53.050 0.021 0.000 0.889 58 N CB 0.401 38.894 38.487 0.011 0.000 0.999 58 N HN 0.147 nan 8.380 nan 0.000 0.464 59 L N 2.556 123.814 121.223 0.058 0.000 2.013 59 L HA -0.089 4.251 4.340 0.001 0.000 0.212 59 L C -0.912 175.989 176.870 0.051 0.000 1.073 59 L CA 2.198 57.087 54.840 0.081 0.000 0.753 59 L CB -1.283 40.866 42.059 0.149 0.000 0.890 59 L HN 0.017 nan 8.230 nan 0.000 0.432 60 P HA -0.111 nan 4.420 nan 0.000 0.216 60 P C 1.118 178.395 177.300 -0.039 0.000 1.150 60 P CA 1.425 64.561 63.100 0.060 0.000 0.837 60 P CB -0.154 31.609 31.700 0.105 0.000 0.786 61 N N -0.715 117.969 118.700 -0.027 0.000 2.142 61 N HA -0.072 4.668 4.740 0.001 0.000 0.186 61 N C 1.785 177.241 175.510 -0.091 0.000 1.023 61 N CA 1.087 54.106 53.050 -0.053 0.000 0.852 61 N CB -0.721 37.744 38.487 -0.037 0.000 0.998 61 N HN 0.196 nan 8.380 nan 0.000 0.424 62 L N 1.076 122.258 121.223 -0.069 0.000 2.017 62 L HA -0.107 4.234 4.340 0.001 0.000 0.208 62 L C 2.596 179.425 176.870 -0.068 0.000 1.073 62 L CA 1.100 55.906 54.840 -0.058 0.000 0.745 62 L CB -0.556 41.532 42.059 0.048 0.000 0.894 62 L HN 0.095 nan 8.230 nan 0.000 0.432 63 A N 0.123 122.827 122.820 -0.193 0.000 1.883 63 A HA -0.253 4.068 4.320 0.001 0.000 0.217 63 A C 2.532 179.906 177.584 -0.351 0.000 1.186 63 A CA 2.033 53.791 52.037 -0.465 0.000 0.624 63 A CB -0.866 17.431 19.000 -1.170 0.000 0.822 63 A HN 0.426 nan 8.150 nan 0.000 0.444 64 A N -0.217 122.443 122.820 -0.266 0.000 1.883 64 A HA 0.100 4.420 4.320 0.001 0.000 0.217 64 A C 2.543 180.038 177.584 -0.149 0.000 1.186 64 A CA 2.412 54.343 52.037 -0.177 0.000 0.624 64 A CB -1.133 17.798 19.000 -0.115 0.000 0.822 64 A HN 1.168 nan 8.150 nan 0.000 0.444 65 A N -1.568 121.143 122.820 -0.181 0.000 1.902 65 A HA -0.118 4.202 4.320 0.001 0.000 0.217 65 A C 2.117 179.549 177.584 -0.254 0.000 1.181 65 A CA 1.591 53.488 52.037 -0.234 0.000 0.623 65 A CB -0.832 17.971 19.000 -0.327 0.000 0.818 65 A HN 0.639 nan 8.150 nan 0.000 0.443 66 Y N -0.565 119.666 120.300 -0.115 0.000 2.242 66 Y HA -0.144 4.406 4.550 0.000 0.000 0.291 66 Y C 3.167 179.010 175.900 -0.095 0.000 1.137 66 Y CA 1.333 59.375 58.100 -0.097 0.000 1.181 66 Y CB -0.137 38.253 38.460 -0.117 0.000 0.989 66 Y HN 0.374 nan 8.280 nan 0.000 0.527 67 S N -0.906 114.793 115.700 -0.001 0.000 2.382 67 S HA -0.231 4.239 4.470 0.001 0.000 0.228 67 S C 2.361 176.954 174.600 -0.013 0.000 1.027 67 S CA 1.447 59.631 58.200 -0.026 0.000 0.991 67 S CB -0.563 62.587 63.200 -0.084 0.000 0.823 67 S HN 0.472 nan 8.310 nan 0.000 0.469 68 S N 0.697 116.376 115.700 -0.034 0.000 2.355 68 S HA 0.011 4.482 4.470 0.001 0.000 0.222 68 S C 1.816 176.408 174.600 -0.014 0.000 1.031 68 S CA 1.233 59.414 58.200 -0.031 0.000 0.993 68 S CB -0.542 62.625 63.200 -0.055 0.000 0.859 68 S HN 0.609 nan 8.310 nan 0.000 0.453 69 I N 1.094 121.657 120.570 -0.011 0.000 2.208 69 I HA -0.164 4.006 4.170 0.001 0.000 0.245 69 I C 2.217 178.359 176.117 0.041 0.000 1.097 69 I CA 0.722 62.032 61.300 0.017 0.000 1.363 69 I CB -0.379 37.646 38.000 0.042 0.000 1.051 69 I HN 0.304 nan 8.210 nan 0.000 0.413 70 L N 0.663 121.917 121.223 0.051 0.000 2.012 70 L HA -0.219 4.122 4.340 0.001 0.000 0.210 70 L C 2.632 179.520 176.870 0.030 0.000 1.073 70 L CA 1.872 56.740 54.840 0.046 0.000 0.748 70 L CB -0.871 41.214 42.059 0.043 0.000 0.891 70 L HN 0.150 nan 8.230 nan 0.000 0.431 71 R N -1.441 119.071 120.500 0.020 0.000 2.075 71 R HA -0.087 4.253 4.340 0.001 0.000 0.232 71 R C 2.191 178.499 176.300 0.014 0.000 1.126 71 R CA 1.461 57.570 56.100 0.015 0.000 0.963 71 R CB -0.501 29.804 30.300 0.009 0.000 0.858 71 R HN 0.292 nan 8.270 nan 0.000 0.435 72 S N 1.139 116.846 115.700 0.012 0.000 2.442 72 S HA -0.033 4.437 4.470 0.001 0.000 0.236 72 S C 1.763 176.373 174.600 0.017 0.000 1.007 72 S CA 0.840 59.047 58.200 0.011 0.000 0.965 72 S CB -0.059 63.145 63.200 0.007 0.000 0.773 72 S HN 0.247 nan 8.310 nan 0.000 0.504 73 L N 0.087 121.324 121.223 0.023 0.000 2.509 73 L HA 0.222 4.562 4.340 0.001 0.000 0.222 73 L C 1.780 178.663 176.870 0.023 0.000 1.123 73 L CA 0.546 55.402 54.840 0.026 0.000 0.856 73 L CB -0.266 41.814 42.059 0.035 0.000 0.985 73 L HN 0.507 nan 8.230 nan 0.000 0.456 74 G N -0.615 108.197 108.800 0.020 0.000 2.168 74 G HA2 -0.169 3.792 3.960 0.001 0.000 0.197 74 G HA3 -0.169 3.792 3.960 0.001 0.000 0.197 74 G C 0.147 175.058 174.900 0.019 0.000 0.997 74 G CA -0.449 44.662 45.100 0.018 0.000 0.658 74 G HN 0.202 nan 8.290 nan 0.000 0.513 75 E N 0.337 120.550 120.200 0.022 0.000 2.280 75 E HA 0.429 4.780 4.350 0.001 0.000 0.261 75 E C -0.916 175.697 176.600 0.022 0.000 1.088 75 E CA -0.507 55.907 56.400 0.022 0.000 0.915 75 E CB 1.207 30.922 29.700 0.026 0.000 1.141 75 E HN 0.151 nan 8.360 nan 0.000 0.433 76 D N 1.324 121.737 120.400 0.022 0.000 2.454 76 D HA 0.222 4.862 4.640 0.001 0.000 0.225 76 D C -2.067 174.250 176.300 0.028 0.000 1.081 76 D CA -2.304 51.710 54.000 0.023 0.000 0.864 76 D CB 1.238 42.050 40.800 0.021 0.000 1.040 76 D HN -0.084 nan 8.370 nan 0.000 0.517 77 P HA -0.084 nan 4.420 nan 0.000 0.229 77 P C 0.697 178.026 177.300 0.048 0.000 1.150 77 P CA 0.763 63.887 63.100 0.039 0.000 0.765 77 P CB 0.424 32.145 31.700 0.035 0.000 0.783 78 Q N -1.453 118.371 119.800 0.040 0.000 2.402 78 Q HA 0.109 4.449 4.340 0.001 0.000 0.206 78 Q C 0.560 176.581 176.000 0.035 0.000 0.919 78 Q CA 0.256 56.084 55.803 0.040 0.000 0.923 78 Q CB -0.166 28.591 28.738 0.033 0.000 1.048 78 Q HN 0.236 nan 8.270 nan 0.000 0.515 79 R N 0.812 121.330 120.500 0.030 0.000 2.678 79 R HA -0.101 4.239 4.340 0.001 0.000 0.264 79 R C 1.008 177.325 176.300 0.027 0.000 0.995 79 R CA 0.329 56.444 56.100 0.025 0.000 1.098 79 R CB 0.218 30.532 30.300 0.023 0.000 0.949 79 R HN 0.375 nan 8.270 nan 0.000 0.422 80 Q N 1.260 121.073 119.800 0.021 0.000 2.135 80 Q HA -0.159 4.181 4.340 0.001 0.000 0.204 80 Q C 2.104 178.117 176.000 0.022 0.000 0.981 80 Q CA 1.822 57.637 55.803 0.020 0.000 0.856 80 Q CB -0.164 28.581 28.738 0.013 0.000 0.902 80 Q HN 0.919 nan 8.270 nan 0.000 0.425 81 G N -0.040 108.771 108.800 0.019 0.000 2.471 81 G HA2 -0.143 3.818 3.960 0.001 0.000 0.219 81 G HA3 -0.143 3.818 3.960 0.001 0.000 0.219 81 G C 1.142 176.057 174.900 0.025 0.000 1.125 81 G CA 0.379 45.490 45.100 0.018 0.000 0.775 81 G HN 0.135 nan 8.290 nan 0.000 0.548 82 L N -0.118 121.125 121.223 0.033 0.000 2.609 82 L HA 0.437 4.777 4.340 0.001 0.000 0.230 82 L C 2.476 179.386 176.870 0.067 0.000 1.087 82 L CA 0.211 55.076 54.840 0.042 0.000 0.874 82 L CB -0.219 41.862 42.059 0.037 0.000 1.114 82 L HN 0.102 nan 8.230 nan 0.000 0.488 83 L N -0.291 120.975 121.223 0.072 0.000 1.991 83 L HA -0.335 4.005 4.340 0.001 0.000 0.221 83 L C 1.860 178.839 176.870 0.182 0.000 1.079 83 L CA 1.704 56.609 54.840 0.108 0.000 0.778 83 L CB -0.369 41.736 42.059 0.075 0.000 0.893 83 L HN 0.193 nan 8.230 nan 0.000 0.437 84 K N -1.168 119.323 120.400 0.151 0.000 2.444 84 K HA 0.020 4.340 4.320 0.001 0.000 0.193 84 K C 1.762 178.497 176.600 0.226 0.000 1.024 84 K CA 0.377 56.800 56.287 0.227 0.000 1.077 84 K CB -0.025 32.540 32.500 0.108 0.000 0.833 84 K HN 0.178 nan 8.250 nan 0.000 0.517 85 T N 1.444 116.071 114.554 0.122 0.000 2.699 85 T HA -0.118 4.232 4.350 0.001 0.000 0.268 85 T C -1.028 173.666 174.700 -0.009 0.000 1.036 85 T CA 1.277 63.401 62.100 0.040 0.000 1.147 85 T CB -0.824 68.051 68.868 0.012 0.000 0.862 85 T HN 0.137 nan 8.240 nan 0.000 0.446 86 P HA -0.102 nan 4.420 nan 0.000 0.216 86 P C 1.222 178.359 177.300 -0.273 0.000 1.150 86 P CA 0.978 63.967 63.100 -0.185 0.000 0.843 86 P CB -0.094 31.371 31.700 -0.391 0.000 0.787 87 W N -0.492 120.804 121.300 -0.007 0.000 2.443 87 W HA 0.067 4.728 4.660 0.001 0.000 0.296 87 W C 2.337 178.816 176.519 -0.067 0.000 1.202 87 W CA 0.820 58.154 57.345 -0.018 0.000 1.312 87 W CB -0.841 28.610 29.460 -0.015 0.000 1.120 87 W HN -0.036 nan 8.180 nan 0.000 0.536 88 R N 0.361 120.938 120.500 0.128 0.000 2.096 88 R HA -0.114 4.227 4.340 0.001 0.000 0.235 88 R C 2.400 178.622 176.300 -0.131 0.000 1.127 88 R CA 1.675 57.773 56.100 -0.003 0.000 0.968 88 R CB -0.738 29.556 30.300 -0.009 0.000 0.861 88 R HN 0.010 nan 8.270 nan 0.000 0.440 89 A N 1.224 123.900 122.820 -0.240 0.000 1.873 89 A HA -0.081 4.240 4.320 0.001 0.000 0.215 89 A C 2.383 179.673 177.584 -0.490 0.000 1.186 89 A CA 1.567 53.293 52.037 -0.519 0.000 0.616 89 A CB -0.659 17.763 19.000 -0.964 0.000 0.823 89 A HN 0.384 nan 8.150 nan 0.000 0.442 90 A N -0.859 121.798 122.820 -0.272 0.000 1.908 90 A HA -0.107 4.213 4.320 0.001 0.000 0.218 90 A C 2.315 179.890 177.584 -0.014 0.000 1.181 90 A CA 2.400 54.442 52.037 0.009 0.000 0.627 90 A CB -1.301 17.723 19.000 0.041 0.000 0.818 90 A HN 0.442 nan 8.150 nan 0.000 0.445 91 T N 0.284 114.815 114.554 -0.038 0.000 2.737 91 T HA 0.013 4.364 4.350 0.001 0.000 0.265 91 T C 2.265 176.880 174.700 -0.141 0.000 1.038 91 T CA 1.561 63.638 62.100 -0.038 0.000 1.144 91 T CB -0.527 68.330 68.868 -0.019 0.000 0.866 91 T HN 0.608 nan 8.240 nan 0.000 0.434 92 A N 1.568 124.228 122.820 -0.267 0.000 1.883 92 A HA -0.146 4.174 4.320 0.001 0.000 0.217 92 A C 2.257 179.339 177.584 -0.835 0.000 1.186 92 A CA 2.097 53.787 52.037 -0.578 0.000 0.624 92 A CB -0.732 17.980 19.000 -0.481 0.000 0.822 92 A HN 0.412 nan 8.150 nan 0.000 0.444 93 M N -0.197 119.185 119.600 -0.364 0.000 2.296 93 M HA -0.126 4.354 4.480 0.001 0.000 0.265 93 M C 1.985 178.284 176.300 -0.003 0.000 1.064 93 M CA 1.629 56.886 55.300 -0.073 0.000 1.109 93 M CB -0.568 32.133 32.600 0.169 0.000 1.396 93 M HN 0.535 nan 8.290 nan 0.000 0.430 94 Q N -1.693 118.093 119.800 -0.023 0.000 2.172 94 Q HA -0.120 4.221 4.340 0.001 0.000 0.200 94 Q C 1.945 177.958 176.000 0.021 0.000 0.964 94 Q CA 1.400 57.225 55.803 0.037 0.000 0.855 94 Q CB -0.307 28.459 28.738 0.046 0.000 0.918 94 Q HN 0.569 nan 8.270 nan 0.000 0.444 95 F N 0.616 120.453 119.950 -0.188 0.000 2.102 95 F HA -0.176 4.351 4.527 0.000 0.000 0.298 95 F C 1.628 177.431 175.800 0.005 0.000 1.105 95 F CA 1.420 59.331 58.000 -0.149 0.000 1.239 95 F CB -0.303 38.532 39.000 -0.274 0.000 0.991 95 F HN -0.020 nan 8.300 nan 0.000 0.474 96 F N -0.126 119.869 119.950 0.074 0.000 2.307 96 F HA -0.185 4.343 4.527 0.001 0.000 0.301 96 F C 1.997 177.743 175.800 -0.090 0.000 1.076 96 F CA 0.937 58.929 58.000 -0.014 0.000 1.383 96 F CB -0.664 38.382 39.000 0.077 0.000 1.055 96 F HN 0.097 nan 8.300 nan 0.000 0.526 97 T N -2.682 111.943 114.554 0.118 0.000 3.129 97 T HA 0.082 4.433 4.350 0.001 0.000 0.267 97 T C 1.226 175.938 174.700 0.020 0.000 1.018 97 T CA -0.499 61.657 62.100 0.093 0.000 0.903 97 T CB -0.235 68.835 68.868 0.338 0.000 1.067 97 T HN 0.348 nan 8.240 nan 0.000 0.549 98 K N 1.193 121.530 120.400 -0.104 0.000 2.519 98 K HA 0.069 4.389 4.320 0.001 0.000 0.196 98 K C 2.035 178.546 176.600 -0.147 0.000 1.041 98 K CA 1.071 57.287 56.287 -0.119 0.000 0.954 98 K CB -0.667 31.695 32.500 -0.230 0.000 0.774 98 K HN 0.330 nan 8.250 nan 0.000 0.480 99 G N 0.172 108.824 108.800 -0.247 0.000 2.598 99 G HA2 -0.148 3.813 3.960 0.001 0.000 0.215 99 G HA3 -0.148 3.813 3.960 0.001 0.000 0.215 99 G C 0.770 175.513 174.900 -0.262 0.000 1.131 99 G CA 0.040 44.961 45.100 -0.300 0.000 0.785 99 G HN 0.375 nan 8.290 nan 0.000 0.539 100 Y N 0.839 121.091 120.300 -0.080 0.000 2.373 100 Y HA -0.066 4.484 4.550 0.000 0.000 0.293 100 Y C 2.859 178.724 175.900 -0.059 0.000 1.129 100 Y CA 1.092 59.159 58.100 -0.056 0.000 1.226 100 Y CB 0.221 38.665 38.460 -0.025 0.000 1.000 100 Y HN 0.344 nan 8.280 nan 0.000 0.549 101 Q N 0.845 120.692 119.800 0.080 0.000 2.253 101 Q HA 0.153 4.494 4.340 0.001 0.000 0.210 101 Q C -0.638 175.351 176.000 -0.018 0.000 0.907 101 Q CA 0.328 56.149 55.803 0.029 0.000 0.948 101 Q CB -0.088 28.663 28.738 0.021 0.000 1.033 101 Q HN 0.456 nan 8.270 nan 0.000 0.471 102 E N 0.608 120.779 120.200 -0.049 0.000 2.446 102 E HA 0.480 4.830 4.350 0.001 0.000 0.276 102 E C -1.070 175.468 176.600 -0.105 0.000 0.969 102 E CA -0.771 55.580 56.400 -0.083 0.000 0.800 102 E CB 2.138 31.765 29.700 -0.121 0.000 1.341 102 E HN 0.294 nan 8.360 nan 0.000 0.460 103 T N -2.445 112.049 114.554 -0.100 0.000 2.868 103 T HA 0.351 4.702 4.350 0.001 0.000 0.306 103 T C 0.708 175.356 174.700 -0.086 0.000 1.224 103 T CA -0.810 61.235 62.100 -0.091 0.000 1.012 103 T CB 0.997 69.844 68.868 -0.034 0.000 1.221 103 T HN 0.615 nan 8.240 nan 0.000 0.499 104 I N 1.120 121.658 120.570 -0.054 0.000 2.423 104 I HA -0.193 3.977 4.170 0.001 0.000 0.254 104 I C 2.040 178.147 176.117 -0.017 0.000 1.151 104 I CA 1.483 62.773 61.300 -0.016 0.000 1.421 104 I CB -0.210 37.826 38.000 0.060 0.000 1.079 104 I HN 0.774 nan 8.210 nan 0.000 0.431 105 S N 1.040 116.731 115.700 -0.016 0.000 2.359 105 S HA -0.216 4.254 4.470 0.001 0.000 0.224 105 S C 1.460 176.046 174.600 -0.024 0.000 1.035 105 S CA 1.714 59.904 58.200 -0.016 0.000 1.018 105 S CB -0.479 62.714 63.200 -0.012 0.000 0.876 105 S HN 0.571 nan 8.310 nan 0.000 0.448 106 D N 0.873 121.255 120.400 -0.029 0.000 2.265 106 D HA -0.069 4.572 4.640 0.001 0.000 0.208 106 D C 1.731 178.014 176.300 -0.030 0.000 0.977 106 D CA 0.837 54.819 54.000 -0.030 0.000 0.871 106 D CB -0.132 40.646 40.800 -0.036 0.000 0.925 106 D HN 0.339 nan 8.370 nan 0.000 0.485 107 V N 0.206 120.101 119.914 -0.031 0.000 2.788 107 V HA -0.055 4.065 4.120 0.001 0.000 0.241 107 V C 2.194 178.272 176.094 -0.028 0.000 1.083 107 V CA 0.022 62.305 62.300 -0.027 0.000 1.103 107 V CB -0.309 31.498 31.823 -0.027 0.000 0.800 107 V HN 0.026 nan 8.190 nan 0.000 0.476 108 L N 2.568 123.774 121.223 -0.027 0.000 2.071 108 L HA -0.360 3.980 4.340 0.001 0.000 0.244 108 L C 2.681 179.526 176.870 -0.043 0.000 1.107 108 L CA 3.059 57.880 54.840 -0.031 0.000 0.838 108 L CB -1.021 41.023 42.059 -0.025 0.000 0.936 108 L HN 0.694 nan 8.230 nan 0.000 0.445 109 N N -0.759 117.915 118.700 -0.044 0.000 2.023 109 N HA -0.252 4.489 4.740 0.001 0.000 0.200 109 N C 1.224 176.685 175.510 -0.082 0.000 1.048 109 N CA 1.988 55.004 53.050 -0.057 0.000 0.872 109 N CB -1.586 36.872 38.487 -0.048 0.000 1.070 109 N HN 0.532 nan 8.380 nan 0.000 0.441 110 D N 1.859 122.216 120.400 -0.071 0.000 1.706 110 D HA -0.225 4.415 4.640 0.001 0.000 0.586 110 D C 0.511 176.718 176.300 -0.155 0.000 1.162 110 D CA 2.192 56.141 54.000 -0.084 0.000 1.563 110 D CB -0.854 39.920 40.800 -0.044 0.000 1.704 110 D HN 0.640 nan 8.370 nan 0.000 0.527 111 A N 0.538 123.287 122.820 -0.118 0.000 2.506 111 A HA 0.488 4.809 4.320 0.001 0.000 0.320 111 A C 0.142 177.646 177.584 -0.135 0.000 1.424 111 A CA -0.095 51.830 52.037 -0.187 0.000 1.044 111 A CB -0.424 18.652 19.000 0.126 0.000 1.140 111 A HN 0.329 nan 8.150 nan 0.000 0.538 112 I N 3.734 124.110 120.570 -0.325 0.000 2.719 112 I HA 0.214 4.385 4.170 0.001 0.000 0.275 112 I C -1.146 174.874 176.117 -0.161 0.000 1.228 112 I CA -0.244 60.990 61.300 -0.110 0.000 1.035 112 I CB 0.543 38.496 38.000 -0.079 0.000 1.286 112 I HN 0.459 nan 8.210 nan 0.000 0.531 113 F N 2.487 122.451 119.950 0.023 0.000 2.380 113 F HA 0.282 4.810 4.527 0.000 0.000 0.325 113 F C 0.976 176.799 175.800 0.038 0.000 1.136 113 F CA -0.418 57.597 58.000 0.026 0.000 1.171 113 F CB 0.510 39.525 39.000 0.024 0.000 1.230 113 F HN 0.268 nan 8.300 nan 0.000 0.554 114 D N 1.785 122.313 120.400 0.214 0.000 2.472 114 D HA 0.082 4.722 4.640 0.001 0.000 0.234 114 D C -0.039 176.345 176.300 0.140 0.000 1.088 114 D CA -0.040 54.049 54.000 0.148 0.000 0.882 114 D CB 0.734 41.590 40.800 0.093 0.000 1.037 114 D HN 0.483 nan 8.370 nan 0.000 0.520 115 E N 1.939 122.225 120.200 0.144 0.000 2.419 115 E HA -0.002 4.349 4.350 0.001 0.000 0.190 115 E C -0.058 176.622 176.600 0.133 0.000 1.040 115 E CA -0.144 56.325 56.400 0.114 0.000 0.900 115 E CB -0.114 29.631 29.700 0.075 0.000 1.054 115 E HN 0.622 nan 8.360 nan 0.000 0.462 116 D N 0.603 121.079 120.400 0.126 0.000 2.701 116 D HA -0.260 4.381 4.640 0.001 0.000 0.235 116 D C -0.528 175.852 176.300 0.134 0.000 1.155 116 D CA 0.643 54.707 54.000 0.106 0.000 0.649 116 D CB -1.281 39.564 40.800 0.075 0.000 1.050 116 D HN 0.256 nan 8.370 nan 0.000 0.425 117 H N 0.262 119.365 119.070 0.056 0.000 2.548 117 H HA 0.452 5.008 4.556 0.001 0.000 0.331 117 H C 0.434 175.792 175.328 0.050 0.000 1.093 117 H CA 0.090 56.166 56.048 0.046 0.000 1.367 117 H CB 1.000 30.792 29.762 0.049 0.000 1.455 117 H HN 0.265 nan 8.280 nan 0.000 0.519 118 D N 1.463 121.623 120.400 -0.401 0.000 2.673 118 D HA 0.169 4.810 4.640 0.001 0.000 0.278 118 D C -0.393 175.740 176.300 -0.279 0.000 1.393 118 D CA -0.400 53.467 54.000 -0.222 0.000 0.805 118 D CB 0.283 41.017 40.800 -0.110 0.000 1.110 118 D HN 0.436 nan 8.370 nan 0.000 0.476 119 E N 0.052 119.950 120.200 -0.503 0.000 2.359 119 E HA 0.317 4.667 4.350 0.001 0.000 0.266 119 E C -0.585 175.962 176.600 -0.089 0.000 0.920 119 E CA -1.336 54.907 56.400 -0.261 0.000 0.788 119 E CB 2.243 31.794 29.700 -0.247 0.000 1.279 119 E HN 0.122 nan 8.360 nan 0.000 0.438 120 M N 2.239 121.818 119.600 -0.035 0.000 2.284 120 M HA 0.046 4.526 4.480 0.001 0.000 0.351 120 M C -1.255 175.026 176.300 -0.032 0.000 1.443 120 M CA 0.280 55.569 55.300 -0.018 0.000 1.031 120 M CB 0.191 32.794 32.600 0.006 0.000 1.893 120 M HN 0.178 nan 8.290 nan 0.000 0.456 121 V N 7.466 127.247 119.914 -0.221 0.000 2.495 121 V HA 0.561 4.681 4.120 0.001 0.000 0.298 121 V C -0.219 175.747 176.094 -0.213 0.000 1.031 121 V CA -0.633 61.500 62.300 -0.278 0.000 0.871 121 V CB 1.893 33.390 31.823 -0.544 0.000 0.988 121 V HN 0.776 nan 8.190 nan 0.000 0.432 122 I N 4.187 124.746 120.570 -0.018 0.000 2.582 122 I HA 0.568 4.738 4.170 0.001 0.000 0.292 122 I C -1.099 175.092 176.117 0.124 0.000 1.066 122 I CA -0.867 60.508 61.300 0.125 0.000 1.053 122 I CB 2.501 40.634 38.000 0.222 0.000 1.241 122 I HN 0.264 nan 8.210 nan 0.000 0.421 123 V N 6.303 126.322 119.914 0.176 0.000 2.409 123 V HA 0.397 4.517 4.120 0.001 0.000 0.290 123 V C -0.290 175.916 176.094 0.187 0.000 1.017 123 V CA -0.670 61.718 62.300 0.148 0.000 0.841 123 V CB 1.608 33.514 31.823 0.138 0.000 1.003 123 V HN 0.769 nan 8.190 nan 0.000 0.426 124 K N 1.932 122.438 120.400 0.176 0.000 2.352 124 K HA 0.682 5.002 4.320 0.001 0.000 0.240 124 K C -0.605 176.128 176.600 0.222 0.000 1.017 124 K CA -0.755 55.706 56.287 0.289 0.000 0.851 124 K CB 1.626 34.253 32.500 0.211 0.000 1.261 124 K HN 0.344 nan 8.250 nan 0.000 0.451 125 D N 0.407 120.996 120.400 0.315 0.000 2.723 125 D HA -0.151 4.490 4.640 0.001 0.000 0.236 125 D C -0.721 175.578 176.300 -0.002 0.000 1.138 125 D CA 0.865 54.943 54.000 0.130 0.000 0.676 125 D CB -1.151 39.724 40.800 0.125 0.000 1.069 125 D HN 0.508 nan 8.370 nan 0.000 0.430 126 I N 1.235 121.759 120.570 -0.077 0.000 2.322 126 I HA 0.032 4.202 4.170 0.001 0.000 0.292 126 I C 0.937 176.951 176.117 -0.172 0.000 1.060 126 I CA -0.317 60.933 61.300 -0.084 0.000 1.309 126 I CB 0.614 38.573 38.000 -0.068 0.000 1.415 126 I HN -0.186 nan 8.210 nan 0.000 0.492 127 D N 7.921 128.222 120.400 -0.165 0.000 2.455 127 D HA 0.281 4.922 4.640 0.001 0.000 0.241 127 D C -0.136 175.815 176.300 -0.582 0.000 1.138 127 D CA 0.354 54.148 54.000 -0.343 0.000 0.877 127 D CB 1.191 41.866 40.800 -0.208 0.000 1.187 127 D HN 0.363 nan 8.370 nan 0.000 0.451 128 M N 0.679 119.761 119.600 -0.863 0.000 2.501 128 M HA 0.677 5.158 4.480 0.001 0.000 0.293 128 M C -1.944 173.657 176.300 -1.164 0.000 1.192 128 M CA -0.700 54.103 55.300 -0.828 0.000 0.886 128 M CB 1.816 34.175 32.600 -0.401 0.000 1.710 128 M HN 0.031 nan 8.290 nan 0.000 0.457 129 F N 0.279 120.103 119.950 -0.210 0.000 2.556 129 F HA 0.882 5.409 4.527 0.000 0.000 0.314 129 F C 0.150 175.701 175.800 -0.414 0.000 1.106 129 F CA -0.594 57.228 58.000 -0.296 0.000 0.911 129 F CB 2.176 41.056 39.000 -0.199 0.000 1.190 129 F HN 0.896 nan 8.300 nan 0.000 0.448 130 S N 2.139 117.521 115.700 -0.530 0.000 2.776 130 S HA 0.807 5.278 4.470 0.001 0.000 0.292 130 S C -1.561 172.695 174.600 -0.575 0.000 1.187 130 S CA -0.711 57.092 58.200 -0.661 0.000 0.834 130 S CB 1.500 64.036 63.200 -1.107 0.000 1.199 130 S HN 0.496 nan 8.310 nan 0.000 0.514 131 M N 1.994 121.421 119.600 -0.287 0.000 2.326 131 M HA 0.339 4.819 4.480 0.001 0.000 0.306 131 M C -0.626 175.851 176.300 0.296 0.000 1.054 131 M CA -0.433 54.874 55.300 0.012 0.000 0.922 131 M CB 0.955 33.591 32.600 0.061 0.000 1.632 131 M HN 0.822 nan 8.290 nan 0.000 0.436 132 C N 4.731 124.276 119.300 0.408 0.000 2.627 132 C HA 0.111 4.572 4.460 0.001 0.000 0.404 132 C C 1.680 176.770 174.990 0.166 0.000 1.340 132 C CA -0.012 59.210 59.018 0.339 0.000 1.758 132 C CB -0.652 27.306 27.740 0.364 0.000 2.501 132 C HN 1.040 nan 8.230 nan 0.000 0.588 133 E N 2.409 122.619 120.200 0.016 0.000 2.409 133 E HA -0.188 4.162 4.350 0.001 0.000 0.198 133 E C 0.966 177.576 176.600 0.016 0.000 1.024 133 E CA 1.411 57.813 56.400 0.003 0.000 0.861 133 E CB -0.228 29.456 29.700 -0.027 0.000 0.788 133 E HN 0.974 nan 8.360 nan 0.000 0.521 134 H N -0.753 118.338 119.070 0.035 0.000 2.384 134 H HA 0.085 4.642 4.556 0.001 0.000 0.300 134 H C 0.974 176.116 175.328 -0.309 0.000 1.057 134 H CA 1.295 57.246 56.048 -0.161 0.000 1.370 134 H CB 0.228 29.851 29.762 -0.231 0.000 1.417 134 H HN 0.321 nan 8.280 nan 0.000 0.527 135 H N -0.772 118.415 119.070 0.195 0.000 3.046 135 H HA 0.266 4.822 4.556 0.000 0.000 0.262 135 H C 0.175 175.583 175.328 0.133 0.000 1.044 135 H CA -0.014 56.121 56.048 0.145 0.000 1.209 135 H CB 0.934 30.776 29.762 0.133 0.000 1.507 135 H HN 0.011 nan 8.280 nan 0.000 0.507 136 L N 0.739 122.104 121.223 0.236 0.000 3.717 136 L HA -0.176 4.164 4.340 0.001 0.000 0.411 136 L C -1.115 175.874 176.870 0.197 0.000 1.233 136 L CA -0.085 54.876 54.840 0.202 0.000 0.917 136 L CB -1.828 40.340 42.059 0.181 0.000 1.902 136 L HN 0.062 nan 8.230 nan 0.000 0.894 137 V N -0.004 120.032 119.914 0.205 0.000 2.604 137 V HA 0.539 4.659 4.120 0.001 0.000 0.305 137 V C -1.740 174.433 176.094 0.131 0.000 1.043 137 V CA -1.313 61.076 62.300 0.148 0.000 0.888 137 V CB 2.184 34.091 31.823 0.139 0.000 0.995 137 V HN -0.034 nan 8.190 nan 0.000 0.429 138 P HA 0.247 nan 4.420 nan 0.000 0.271 138 P C -1.116 176.215 177.300 0.051 0.000 1.216 138 P CA -0.040 63.034 63.100 -0.043 0.000 0.776 138 P CB 0.558 32.135 31.700 -0.206 0.000 0.881 139 F N 1.290 121.154 119.950 -0.143 0.000 2.482 139 F HA 0.682 5.210 4.527 0.001 0.000 0.331 139 F C -1.021 174.652 175.800 -0.211 0.000 1.115 139 F CA -1.375 56.460 58.000 -0.275 0.000 0.955 139 F CB 1.029 39.605 39.000 -0.707 0.000 1.136 139 F HN 0.006 nan 8.300 nan 0.000 0.452 140 V N 2.898 122.775 119.914 -0.063 0.000 2.919 140 V HA 1.022 5.143 4.120 0.001 0.000 0.316 140 V C 0.215 176.246 176.094 -0.105 0.000 1.077 140 V CA -0.044 62.184 62.300 -0.120 0.000 0.977 140 V CB 1.207 33.034 31.823 0.006 0.000 1.039 140 V HN 1.340 nan 8.190 nan 0.000 0.441 141 G N 2.486 111.158 108.800 -0.213 0.000 2.441 141 G HA2 0.460 4.421 3.960 0.001 0.000 0.225 141 G HA3 0.460 4.421 3.960 0.001 0.000 0.225 141 G C -1.600 173.154 174.900 -0.244 0.000 1.200 141 G CA -0.851 44.153 45.100 -0.159 0.000 0.947 141 G HN 0.555 nan 8.290 nan 0.000 0.484 142 R N -1.109 119.266 120.500 -0.208 0.000 2.744 142 R HA 0.704 5.044 4.340 0.001 0.000 0.279 142 R C -1.271 174.782 176.300 -0.412 0.000 0.977 142 R CA -0.730 55.192 56.100 -0.297 0.000 0.906 142 R CB 2.735 32.885 30.300 -0.250 0.000 1.197 142 R HN 0.382 nan 8.270 nan 0.000 0.463 143 V N 2.222 121.873 119.914 -0.437 0.000 2.581 143 V HA 0.419 4.540 4.120 0.001 0.000 0.303 143 V C -0.561 175.236 176.094 -0.494 0.000 1.041 143 V CA -0.851 61.227 62.300 -0.371 0.000 0.907 143 V CB 1.804 33.528 31.823 -0.164 0.000 0.994 143 V HN 0.675 nan 8.190 nan 0.000 0.442 144 H N 4.330 123.439 119.070 0.065 0.000 2.658 144 H HA 0.607 5.163 4.556 0.000 0.000 0.337 144 H C -0.845 174.640 175.328 0.262 0.000 1.009 144 H CA -0.397 55.720 56.048 0.115 0.000 1.231 144 H CB 1.959 31.738 29.762 0.029 0.000 1.508 144 H HN 0.461 nan 8.280 nan 0.000 0.517 145 I N 1.535 122.326 120.570 0.368 0.000 2.603 145 I HA 0.587 4.757 4.170 0.001 0.000 0.300 145 I C 0.438 176.750 176.117 0.324 0.000 1.017 145 I CA -0.709 60.766 61.300 0.292 0.000 1.098 145 I CB 2.492 40.593 38.000 0.169 0.000 1.279 145 I HN 0.613 nan 8.210 nan 0.000 0.437 146 G N 4.203 112.973 108.800 -0.049 0.000 2.706 146 G HA2 0.710 4.670 3.960 0.001 0.000 0.297 146 G HA3 0.710 4.670 3.960 0.001 0.000 0.297 146 G C -1.991 172.693 174.900 -0.359 0.000 1.403 146 G CA -0.421 44.560 45.100 -0.198 0.000 0.954 146 G HN 0.613 nan 8.290 nan 0.000 0.500 147 Y N -0.833 119.394 120.300 -0.121 0.000 2.558 147 Y HA 0.677 5.228 4.550 0.000 0.000 0.333 147 Y C -1.643 174.360 175.900 0.172 0.000 1.125 147 Y CA -1.647 56.390 58.100 -0.105 0.000 1.039 147 Y CB 1.443 39.818 38.460 -0.142 0.000 1.331 147 Y HN 0.470 nan 8.280 nan 0.000 0.456 148 L N 5.692 127.139 121.223 0.375 0.000 2.287 148 L HA 0.437 4.777 4.340 0.001 0.000 0.280 148 L C -2.277 174.735 176.870 0.236 0.000 1.055 148 L CA -2.023 52.950 54.840 0.222 0.000 0.863 148 L CB 1.453 43.627 42.059 0.191 0.000 1.245 148 L HN 0.476 nan 8.230 nan 0.000 0.432 149 P HA -0.046 nan 4.420 nan 0.000 0.269 149 P C -0.829 176.551 177.300 0.134 0.000 1.209 149 P CA -0.046 63.217 63.100 0.272 0.000 0.776 149 P CB 0.779 32.676 31.700 0.328 0.000 0.876 150 N N 2.260 121.027 118.700 0.113 0.000 3.040 150 N HA 0.044 4.784 4.740 0.001 0.000 0.305 150 N C 0.036 175.587 175.510 0.068 0.000 1.611 150 N CA -0.525 52.566 53.050 0.067 0.000 1.049 150 N CB -0.034 38.484 38.487 0.051 0.000 1.342 150 N HN 0.204 nan 8.380 nan 0.000 0.497 151 K N -1.033 119.417 120.400 0.083 0.000 4.528 151 K HA -0.235 4.085 4.320 0.001 0.000 0.441 151 K C -0.151 176.524 176.600 0.126 0.000 0.390 151 K CA 1.395 57.738 56.287 0.093 0.000 1.912 151 K CB -0.990 31.549 32.500 0.064 0.000 0.729 151 K HN 0.496 nan 8.250 nan 0.000 0.541 152 Q N 1.659 121.525 119.800 0.110 0.000 2.296 152 Q HA 0.419 4.760 4.340 0.001 0.000 0.262 152 Q C -0.340 175.762 176.000 0.171 0.000 0.981 152 Q CA -0.177 55.693 55.803 0.113 0.000 0.905 152 Q CB 1.277 30.047 28.738 0.054 0.000 1.186 152 Q HN 0.071 nan 8.270 nan 0.000 0.399 153 V N 3.784 123.818 119.914 0.200 0.000 2.769 153 V HA 0.414 4.535 4.120 0.001 0.000 0.312 153 V C -0.295 175.918 176.094 0.198 0.000 1.058 153 V CA -0.835 61.632 62.300 0.278 0.000 0.952 153 V CB 1.918 33.897 31.823 0.260 0.000 1.019 153 V HN 0.657 nan 8.190 nan 0.000 0.445 154 L N 2.436 123.772 121.223 0.187 0.000 2.309 154 L HA 0.691 5.031 4.340 0.001 0.000 0.282 154 L C 0.729 177.702 176.870 0.171 0.000 1.036 154 L CA -0.319 54.579 54.840 0.096 0.000 0.806 154 L CB 1.484 43.492 42.059 -0.085 0.000 1.220 154 L HN 0.831 nan 8.230 nan 0.000 0.429 155 G N 3.218 112.125 108.800 0.178 0.000 2.467 155 G HA2 0.253 4.213 3.960 0.001 0.000 0.257 155 G HA3 0.253 4.213 3.960 0.001 0.000 0.257 155 G C 0.882 175.849 174.900 0.112 0.000 1.227 155 G CA -0.543 44.658 45.100 0.168 0.000 0.835 155 G HN 0.761 nan 8.290 nan 0.000 0.556 156 L N 1.446 122.721 121.223 0.087 0.000 2.042 156 L HA -0.173 4.168 4.340 0.001 0.000 0.210 156 L C 3.136 180.044 176.870 0.063 0.000 1.076 156 L CA 1.708 56.591 54.840 0.072 0.000 0.749 156 L CB -0.423 41.668 42.059 0.053 0.000 0.893 156 L HN 0.648 nan 8.230 nan 0.000 0.432 157 S N 0.006 115.744 115.700 0.065 0.000 2.359 157 S HA -0.216 4.254 4.470 0.001 0.000 0.224 157 S C 2.014 176.642 174.600 0.047 0.000 1.035 157 S CA 1.644 59.877 58.200 0.056 0.000 1.018 157 S CB 0.026 63.264 63.200 0.063 0.000 0.876 157 S HN 0.234 nan 8.310 nan 0.000 0.448 158 K N 0.918 121.350 120.400 0.053 0.000 2.097 158 K HA 0.123 4.443 4.320 0.001 0.000 0.205 158 K C 1.914 178.529 176.600 0.024 0.000 1.050 158 K CA 0.826 57.132 56.287 0.032 0.000 0.938 158 K CB -0.815 31.703 32.500 0.031 0.000 0.718 158 K HN 0.319 nan 8.250 nan 0.000 0.442 159 L N 0.568 121.813 121.223 0.037 0.000 2.012 159 L HA -0.165 4.176 4.340 0.001 0.000 0.210 159 L C 2.023 178.911 176.870 0.031 0.000 1.073 159 L CA 2.084 56.945 54.840 0.035 0.000 0.748 159 L CB -0.903 41.193 42.059 0.063 0.000 0.891 159 L HN 0.200 nan 8.230 nan 0.000 0.431 160 A N -0.659 122.181 122.820 0.034 0.000 1.883 160 A HA -0.295 4.025 4.320 0.001 0.000 0.217 160 A C 2.533 180.125 177.584 0.013 0.000 1.186 160 A CA 2.088 54.141 52.037 0.027 0.000 0.624 160 A CB -0.709 18.311 19.000 0.034 0.000 0.822 160 A HN 0.487 nan 8.150 nan 0.000 0.444 161 R N -0.517 119.987 120.500 0.007 0.000 2.096 161 R HA -0.077 4.264 4.340 0.001 0.000 0.235 161 R C 2.004 178.285 176.300 -0.031 0.000 1.127 161 R CA 1.563 57.654 56.100 -0.017 0.000 0.968 161 R CB -0.385 29.905 30.300 -0.017 0.000 0.861 161 R HN 0.613 nan 8.270 nan 0.000 0.440 162 I N -0.021 120.549 120.570 -0.000 0.000 2.163 162 I HA -0.285 3.885 4.170 0.001 0.000 0.243 162 I C 2.173 178.339 176.117 0.081 0.000 1.085 162 I CA 1.186 62.509 61.300 0.039 0.000 1.347 162 I CB -0.221 37.821 38.000 0.070 0.000 1.044 162 I HN 0.048 nan 8.210 nan 0.000 0.408 163 V N 0.595 120.539 119.914 0.051 0.000 2.407 163 V HA -0.274 3.846 4.120 0.001 0.000 0.248 163 V C 2.468 178.565 176.094 0.004 0.000 1.055 163 V CA 2.010 64.335 62.300 0.042 0.000 1.049 163 V CB -0.601 31.222 31.823 -0.001 0.000 0.662 163 V HN 0.406 nan 8.190 nan 0.000 0.455 164 E N 0.575 120.758 120.200 -0.028 0.000 2.031 164 E HA -0.195 4.155 4.350 0.001 0.000 0.193 164 E C 1.998 178.517 176.600 -0.136 0.000 0.994 164 E CA 1.651 58.013 56.400 -0.064 0.000 0.800 164 E CB -0.361 29.306 29.700 -0.055 0.000 0.752 164 E HN 0.572 nan 8.360 nan 0.000 0.447 165 I N -0.396 120.057 120.570 -0.196 0.000 2.151 165 I HA -0.328 3.842 4.170 0.001 0.000 0.243 165 I C 1.813 177.662 176.117 -0.447 0.000 1.080 165 I CA 1.574 62.652 61.300 -0.370 0.000 1.339 165 I CB -0.329 37.348 38.000 -0.538 0.000 1.039 165 I HN 0.238 nan 8.210 nan 0.000 0.409 166 Y N 0.085 120.314 120.300 -0.117 0.000 2.420 166 Y HA -0.115 4.436 4.550 0.000 0.000 0.292 166 Y C 2.861 178.676 175.900 -0.143 0.000 1.119 166 Y CA 0.894 58.920 58.100 -0.124 0.000 1.229 166 Y CB -0.232 38.182 38.460 -0.076 0.000 1.026 166 Y HN 0.203 nan 8.280 nan 0.000 0.554 167 S N 0.373 116.065 115.700 -0.014 0.000 2.436 167 S HA -0.024 4.447 4.470 0.001 0.000 0.228 167 S C 1.087 175.597 174.600 -0.151 0.000 1.014 167 S CA 0.139 58.285 58.200 -0.091 0.000 0.950 167 S CB -0.202 62.928 63.200 -0.117 0.000 0.784 167 S HN 0.256 nan 8.310 nan 0.000 0.504 168 R N 2.006 122.403 120.500 -0.171 0.000 4.138 168 R HA 0.447 4.787 4.340 0.001 0.000 0.206 168 R C -0.312 175.810 176.300 -0.298 0.000 1.667 168 R CA 0.052 56.038 56.100 -0.190 0.000 1.481 168 R CB -0.104 30.063 30.300 -0.222 0.000 1.388 168 R HN 0.424 nan 8.270 nan 0.000 0.776 169 R N 0.231 120.570 120.500 -0.269 0.000 2.747 169 R HA 0.376 4.716 4.340 0.001 0.000 0.272 169 R C -0.815 175.460 176.300 -0.040 0.000 1.032 169 R CA -1.056 54.792 56.100 -0.419 0.000 0.896 169 R CB 1.224 31.148 30.300 -0.627 0.000 1.253 169 R HN 0.113 nan 8.270 nan 0.000 0.461 170 L N 2.587 123.911 121.223 0.168 0.000 2.361 170 L HA 0.264 4.604 4.340 0.001 0.000 0.278 170 L C 0.150 177.114 176.870 0.157 0.000 1.113 170 L CA 0.065 55.020 54.840 0.192 0.000 0.849 170 L CB 0.387 42.585 42.059 0.232 0.000 1.155 170 L HN 0.345 nan 8.230 nan 0.000 0.452 171 Q N 2.392 122.298 119.800 0.177 0.000 2.668 171 Q HA 0.643 4.984 4.340 0.001 0.000 0.298 171 Q C -1.281 174.811 176.000 0.152 0.000 1.071 171 Q CA -0.775 55.143 55.803 0.193 0.000 0.789 171 Q CB 3.290 32.179 28.738 0.252 0.000 1.497 171 Q HN 0.314 nan 8.270 nan 0.000 0.460 172 V N 1.466 121.435 119.914 0.093 0.000 2.577 172 V HA 0.118 4.238 4.120 0.001 0.000 0.303 172 V C 1.047 177.152 176.094 0.018 0.000 1.042 172 V CA -0.263 62.014 62.300 -0.038 0.000 0.872 172 V CB 1.794 33.590 31.823 -0.044 0.000 0.998 172 V HN 0.781 nan 8.190 nan 0.000 0.423 173 Q N 2.363 122.101 119.800 -0.103 0.000 2.133 173 Q HA -0.279 4.061 4.340 0.001 0.000 0.208 173 Q C 1.535 177.558 176.000 0.039 0.000 0.991 173 Q CA 2.729 58.535 55.803 0.006 0.000 0.867 173 Q CB 0.325 29.027 28.738 -0.059 0.000 0.911 173 Q HN 0.913 nan 8.270 nan 0.000 0.417 174 E N -0.218 119.987 120.200 0.009 0.000 2.150 174 E HA -0.168 4.182 4.350 0.001 0.000 0.193 174 E C 1.811 178.414 176.600 0.005 0.000 0.985 174 E CA 1.019 57.425 56.400 0.010 0.000 0.814 174 E CB -0.222 29.481 29.700 0.005 0.000 0.752 174 E HN 0.262 nan 8.360 nan 0.000 0.466 175 R N 0.516 121.022 120.500 0.010 0.000 2.066 175 R HA -0.089 4.252 4.340 0.001 0.000 0.232 175 R C 2.185 178.469 176.300 -0.026 0.000 1.131 175 R CA 0.917 57.014 56.100 -0.004 0.000 0.955 175 R CB -0.347 29.964 30.300 0.018 0.000 0.851 175 R HN 0.241 nan 8.270 nan 0.000 0.432 176 L N 1.164 122.402 121.223 0.024 0.000 2.043 176 L HA -0.191 4.150 4.340 0.001 0.000 0.212 176 L C 1.917 178.766 176.870 -0.035 0.000 1.075 176 L CA 2.226 57.079 54.840 0.022 0.000 0.752 176 L CB -0.931 41.199 42.059 0.118 0.000 0.891 176 L HN 0.199 nan 8.230 nan 0.000 0.432 177 T N -0.556 113.993 114.554 -0.009 0.000 2.708 177 T HA -0.206 4.145 4.350 0.001 0.000 0.266 177 T C 1.926 176.587 174.700 -0.065 0.000 1.037 177 T CA 1.858 63.946 62.100 -0.020 0.000 1.146 177 T CB -0.171 68.704 68.868 0.012 0.000 0.865 177 T HN 0.337 nan 8.240 nan 0.000 0.435 178 K N 0.773 121.129 120.400 -0.074 0.000 2.057 178 K HA -0.080 4.241 4.320 0.001 0.000 0.207 178 K C 2.703 179.195 176.600 -0.180 0.000 1.049 178 K CA 1.201 57.428 56.287 -0.099 0.000 0.931 178 K CB -0.124 32.332 32.500 -0.074 0.000 0.714 178 K HN 0.409 nan 8.250 nan 0.000 0.440 179 Q N 0.470 120.106 119.800 -0.274 0.000 2.096 179 Q HA -0.163 4.178 4.340 0.001 0.000 0.204 179 Q C 2.152 177.800 176.000 -0.587 0.000 0.982 179 Q CA 1.449 56.919 55.803 -0.555 0.000 0.850 179 Q CB -0.170 28.032 28.738 -0.894 0.000 0.901 179 Q HN 0.350 nan 8.270 nan 0.000 0.422 180 I N 0.527 120.870 120.570 -0.377 0.000 2.226 180 I HA -0.281 3.890 4.170 0.001 0.000 0.245 180 I C 2.438 178.470 176.117 -0.142 0.000 1.100 180 I CA 0.946 62.136 61.300 -0.184 0.000 1.374 180 I CB -0.441 37.517 38.000 -0.069 0.000 1.057 180 I HN 0.175 nan 8.210 nan 0.000 0.413 181 A N 0.383 123.117 122.820 -0.142 0.000 1.902 181 A HA -0.144 4.176 4.320 0.001 0.000 0.217 181 A C 2.417 179.921 177.584 -0.133 0.000 1.181 181 A CA 1.700 53.657 52.037 -0.133 0.000 0.623 181 A CB -0.906 18.023 19.000 -0.118 0.000 0.818 181 A HN 0.246 nan 8.150 nan 0.000 0.443 182 V N -0.260 119.570 119.914 -0.140 0.000 2.427 182 V HA -0.187 3.933 4.120 0.001 0.000 0.248 182 V C 3.025 179.062 176.094 -0.096 0.000 1.051 182 V CA 1.692 63.924 62.300 -0.113 0.000 1.048 182 V CB -1.105 30.650 31.823 -0.115 0.000 0.666 182 V HN 0.615 nan 8.190 nan 0.000 0.456 183 A N 0.150 122.907 122.820 -0.105 0.000 1.908 183 A HA -0.190 4.130 4.320 0.001 0.000 0.218 183 A C 2.169 179.723 177.584 -0.049 0.000 1.181 183 A CA 1.968 53.992 52.037 -0.023 0.000 0.627 183 A CB -0.529 18.524 19.000 0.087 0.000 0.818 183 A HN 0.505 nan 8.150 nan 0.000 0.445 184 I N -0.427 120.088 120.570 -0.091 0.000 2.315 184 I HA -0.208 3.963 4.170 0.001 0.000 0.248 184 I C 2.518 178.540 176.117 -0.158 0.000 1.117 184 I CA 1.669 62.879 61.300 -0.150 0.000 1.404 184 I CB -0.710 37.174 38.000 -0.193 0.000 1.071 184 I HN 0.271 nan 8.210 nan 0.000 0.419 185 T N 0.339 114.818 114.554 -0.124 0.000 2.708 185 T HA -0.185 4.165 4.350 0.001 0.000 0.266 185 T C 1.714 176.370 174.700 -0.073 0.000 1.037 185 T CA 1.413 63.455 62.100 -0.098 0.000 1.146 185 T CB -0.275 68.546 68.868 -0.078 0.000 0.865 185 T HN 0.437 nan 8.240 nan 0.000 0.435 186 E N 1.098 121.263 120.200 -0.059 0.000 2.150 186 E HA 0.035 4.386 4.350 0.001 0.000 0.193 186 E C 2.364 178.938 176.600 -0.044 0.000 0.985 186 E CA 0.820 57.196 56.400 -0.040 0.000 0.814 186 E CB -0.139 29.547 29.700 -0.024 0.000 0.752 186 E HN 0.476 nan 8.360 nan 0.000 0.466 187 A N 0.345 123.129 122.820 -0.060 0.000 2.167 187 A HA 0.039 4.360 4.320 0.001 0.000 0.214 187 A C 1.795 179.332 177.584 -0.079 0.000 1.151 187 A CA 0.659 52.658 52.037 -0.064 0.000 0.735 187 A CB 0.087 19.045 19.000 -0.070 0.000 0.802 187 A HN 0.140 nan 8.150 nan 0.000 0.467 188 L N -3.317 117.849 121.223 -0.095 0.000 3.128 188 L HA 0.174 4.515 4.340 0.001 0.000 0.277 188 L C 0.126 176.970 176.870 -0.044 0.000 1.171 188 L CA -0.224 54.564 54.840 -0.087 0.000 1.008 188 L CB 0.268 42.221 42.059 -0.176 0.000 1.442 188 L HN 0.174 nan 8.230 nan 0.000 0.584 189 Q N 1.072 120.847 119.800 -0.041 0.000 2.443 189 Q HA -0.146 4.194 4.340 0.001 0.000 0.337 189 Q C -2.259 173.742 176.000 0.002 0.000 1.401 189 Q CA 0.352 56.145 55.803 -0.017 0.000 0.943 189 Q CB -1.320 27.413 28.738 -0.008 0.000 1.177 189 Q HN 0.306 nan 8.270 nan 0.000 0.394 190 P HA 0.230 nan 4.420 nan 0.000 0.278 190 P C 0.028 177.364 177.300 0.060 0.000 1.266 190 P CA 0.207 63.339 63.100 0.052 0.000 0.807 190 P CB 1.075 32.813 31.700 0.063 0.000 1.094 191 A N 0.245 123.120 122.820 0.091 0.000 2.066 191 A HA 0.377 4.697 4.320 0.001 0.000 0.218 191 A C 1.086 178.739 177.584 0.115 0.000 1.157 191 A CA 1.464 53.550 52.037 0.082 0.000 0.670 191 A CB -1.013 18.031 19.000 0.075 0.000 0.804 191 A HN 0.805 nan 8.150 nan 0.000 0.453 192 G N -2.626 106.269 108.800 0.159 0.000 2.387 192 G HA2 0.507 4.467 3.960 0.001 0.000 0.294 192 G HA3 0.507 4.467 3.960 0.001 0.000 0.294 192 G C -1.521 173.400 174.900 0.035 0.000 1.509 192 G CA 0.209 45.433 45.100 0.206 0.000 0.806 192 G HN 1.263 nan 8.290 nan 0.000 0.546 193 V N -0.668 119.036 119.914 -0.350 0.000 3.048 193 V HA 0.987 5.107 4.120 0.001 0.000 0.303 193 V C -0.345 174.988 176.094 -1.269 0.000 1.214 193 V CA 0.402 62.162 62.300 -0.900 0.000 0.984 193 V CB 2.077 33.672 31.823 -0.379 0.000 1.054 193 V HN 2.098 nan 8.190 nan 0.000 0.430 194 G N 3.336 111.195 108.800 -1.568 0.000 2.662 194 G HA2 0.687 4.647 3.960 0.001 0.000 0.302 194 G HA3 0.687 4.647 3.960 0.001 0.000 0.302 194 G C -1.780 172.913 174.900 -0.344 0.000 1.389 194 G CA -0.579 43.989 45.100 -0.887 0.000 0.998 194 G HN 1.124 nan 8.290 nan 0.000 0.502 195 V N 1.521 121.435 119.914 0.000 0.000 2.638 195 V HA 0.661 4.781 4.120 0.001 0.000 0.306 195 V C -0.559 175.664 176.094 0.214 0.000 1.052 195 V CA -0.720 61.656 62.300 0.127 0.000 0.885 195 V CB 1.893 33.727 31.823 0.018 0.000 0.999 195 V HN 0.624 nan 8.190 nan 0.000 0.424 196 V N 5.772 125.840 119.914 0.256 0.000 2.638 196 V HA 0.597 4.718 4.120 0.001 0.000 0.306 196 V C -0.612 175.551 176.094 0.116 0.000 1.052 196 V CA -0.389 62.032 62.300 0.202 0.000 0.885 196 V CB 2.107 34.066 31.823 0.227 0.000 0.999 196 V HN 0.714 nan 8.190 nan 0.000 0.424 197 I N 4.323 124.938 120.570 0.074 0.000 2.498 197 I HA 0.541 4.711 4.170 0.001 0.000 0.290 197 I C -0.545 175.599 176.117 0.045 0.000 1.032 197 I CA -0.546 60.762 61.300 0.013 0.000 1.073 197 I CB 2.363 40.377 38.000 0.024 0.000 1.251 197 I HN 0.792 nan 8.210 nan 0.000 0.426 198 E N 5.758 125.971 120.200 0.021 0.000 2.210 198 E HA 0.867 5.218 4.350 0.001 0.000 0.266 198 E C -1.393 175.227 176.600 0.032 0.000 0.883 198 E CA -0.904 55.526 56.400 0.050 0.000 0.761 198 E CB 2.656 32.401 29.700 0.074 0.000 1.156 198 E HN 0.628 nan 8.360 nan 0.000 0.412 199 A N 2.347 125.206 122.820 0.065 0.000 2.593 199 A HA 0.738 5.058 4.320 0.001 0.000 0.290 199 A C -0.905 176.730 177.584 0.086 0.000 1.126 199 A CA -0.823 51.250 52.037 0.061 0.000 0.695 199 A CB 2.192 21.261 19.000 0.116 0.000 1.290 199 A HN 0.504 nan 8.150 nan 0.000 0.414 200 T N 1.543 116.131 114.554 0.057 0.000 2.807 200 T HA 0.489 4.839 4.350 0.001 0.000 0.279 200 T C -0.918 173.826 174.700 0.074 0.000 0.993 200 T CA -0.195 61.963 62.100 0.095 0.000 0.970 200 T CB 0.446 69.353 68.868 0.065 0.000 0.950 200 T HN 0.521 nan 8.240 nan 0.000 0.441 201 H N 3.872 122.984 119.070 0.070 0.000 2.594 201 H HA 0.197 4.753 4.556 0.001 0.000 0.304 201 H C 0.664 176.026 175.328 0.056 0.000 1.068 201 H CA -0.645 55.454 56.048 0.085 0.000 1.308 201 H CB 1.486 31.246 29.762 -0.003 0.000 1.409 201 H HN 0.442 nan 8.280 nan 0.000 0.460 202 M N 2.752 122.438 119.600 0.143 0.000 2.213 202 M HA -0.155 4.326 4.480 0.001 0.000 0.263 202 M C 2.492 178.826 176.300 0.056 0.000 1.062 202 M CA 1.157 56.507 55.300 0.083 0.000 1.105 202 M CB -0.434 32.203 32.600 0.062 0.000 1.385 202 M HN 0.763 nan 8.290 nan 0.000 0.417 203 C N -1.729 117.609 119.300 0.062 0.000 2.422 203 C HA -0.029 4.431 4.460 0.001 0.000 0.286 203 C C 2.358 177.272 174.990 -0.126 0.000 1.412 203 C CA 0.466 59.438 59.018 -0.075 0.000 1.786 203 C CB -1.225 26.412 27.740 -0.171 0.000 1.835 203 C HN 0.564 nan 8.230 nan 0.000 0.533 204 M N 0.684 120.268 119.600 -0.027 0.000 2.691 204 M HA 0.258 4.739 4.480 0.001 0.000 0.261 204 M C 2.116 178.413 176.300 -0.005 0.000 1.227 204 M CA 1.047 56.326 55.300 -0.034 0.000 1.197 204 M CB -0.501 32.091 32.600 -0.014 0.000 1.294 204 M HN 0.157 nan 8.290 nan 0.000 0.508 205 V N 0.541 120.470 119.914 0.025 0.000 2.343 205 V HA -0.220 3.900 4.120 0.001 0.000 0.247 205 V C 1.775 177.877 176.094 0.013 0.000 1.051 205 V CA 1.488 63.803 62.300 0.025 0.000 1.036 205 V CB -0.635 31.212 31.823 0.039 0.000 0.654 205 V HN 0.449 nan 8.190 nan 0.000 0.451 206 M N 0.077 119.682 119.600 0.009 0.000 2.915 206 M HA 0.162 4.642 4.480 0.001 0.000 0.206 206 M C 0.398 176.697 176.300 -0.003 0.000 1.271 206 M CA 0.789 56.093 55.300 0.007 0.000 1.122 206 M CB -0.264 32.343 32.600 0.012 0.000 1.655 206 M HN 0.203 nan 8.290 nan 0.000 0.434 207 R N -0.196 120.300 120.500 -0.006 0.000 2.481 207 R HA 0.378 4.718 4.340 0.001 0.000 0.396 207 R C -0.257 176.040 176.300 -0.005 0.000 0.950 207 R CA -0.424 55.670 56.100 -0.010 0.000 1.095 207 R CB 1.099 31.383 30.300 -0.026 0.000 1.472 207 R HN 0.489 nan 8.270 nan 0.000 0.628 212 M N 3.435 123.051 119.600 0.026 0.000 2.331 212 M HA -0.139 4.341 4.480 0.001 0.000 0.260 212 M C 1.147 177.465 176.300 0.031 0.000 1.072 212 M CA 2.157 57.476 55.300 0.031 0.000 1.065 212 M CB -0.588 32.027 32.600 0.025 0.000 1.392 212 M HN 0.397 nan 8.290 nan 0.000 0.427 213 N N -2.226 116.489 118.700 0.026 0.000 2.409 213 N HA 0.005 4.745 4.740 0.001 0.000 0.174 213 N C 0.658 176.184 175.510 0.027 0.000 1.037 213 N CA 0.326 53.390 53.050 0.024 0.000 0.898 213 N CB -0.279 38.218 38.487 0.018 0.000 1.010 213 N HN 0.251 nan 8.380 nan 0.000 0.445 214 S N 0.621 116.338 115.700 0.028 0.000 2.537 214 S HA 0.091 4.561 4.470 0.001 0.000 0.286 214 S C -0.523 174.105 174.600 0.047 0.000 1.299 214 S CA -0.129 58.089 58.200 0.030 0.000 1.067 214 S CB 0.316 63.530 63.200 0.023 0.000 0.864 214 S HN 0.223 nan 8.310 nan 0.000 0.494 215 K N 2.688 123.115 120.400 0.045 0.000 2.422 215 K HA 0.403 4.723 4.320 0.001 0.000 0.251 215 K C -1.049 175.586 176.600 0.059 0.000 0.933 215 K CA -0.749 55.575 56.287 0.062 0.000 0.798 215 K CB 2.126 34.657 32.500 0.052 0.000 1.238 215 K HN 0.497 nan 8.250 nan 0.000 0.428 216 T N 1.563 116.170 114.554 0.088 0.000 2.795 216 T HA 0.370 4.721 4.350 0.001 0.000 0.282 216 T C -0.646 174.094 174.700 0.068 0.000 0.980 216 T CA -0.597 61.544 62.100 0.068 0.000 1.012 216 T CB 1.064 69.985 68.868 0.089 0.000 0.936 216 T HN 0.146 nan 8.240 nan 0.000 0.457 217 V N 4.298 124.242 119.914 0.049 0.000 2.444 217 V HA 0.638 4.758 4.120 0.001 0.000 0.294 217 V C 0.335 176.458 176.094 0.049 0.000 1.022 217 V CA -0.860 61.472 62.300 0.053 0.000 0.850 217 V CB 1.672 33.524 31.823 0.047 0.000 0.992 217 V HN 1.114 nan 8.190 nan 0.000 0.426 218 T N 0.997 115.585 114.554 0.057 0.000 2.924 218 T HA 0.908 5.258 4.350 0.001 0.000 0.291 218 T C -0.330 174.412 174.700 0.069 0.000 1.045 218 T CA -0.659 61.472 62.100 0.052 0.000 1.015 218 T CB 2.066 70.959 68.868 0.043 0.000 1.103 218 T HN 0.908 nan 8.240 nan 0.000 0.496 219 S N -0.158 115.582 115.700 0.067 0.000 2.550 219 S HA 0.733 5.204 4.470 0.001 0.000 0.270 219 S C -1.256 173.384 174.600 0.068 0.000 1.145 219 S CA -0.863 57.393 58.200 0.092 0.000 0.852 219 S CB 1.778 65.053 63.200 0.125 0.000 1.119 219 S HN 0.877 nan 8.310 nan 0.000 0.465 220 T N 3.378 117.971 114.554 0.064 0.000 2.937 220 T HA 0.536 4.886 4.350 0.001 0.000 0.297 220 T C -1.087 173.625 174.700 0.021 0.000 0.991 220 T CA -0.589 61.527 62.100 0.027 0.000 0.990 220 T CB 1.094 69.953 68.868 -0.014 0.000 0.991 220 T HN 0.638 nan 8.240 nan 0.000 0.440 221 M N 4.649 124.276 119.600 0.045 0.000 2.181 221 M HA 0.533 5.014 4.480 0.001 0.000 0.323 221 M C -0.959 175.370 176.300 0.048 0.000 1.004 221 M CA -0.521 54.821 55.300 0.071 0.000 0.941 221 M CB 1.161 33.860 32.600 0.165 0.000 1.579 221 M HN 0.435 nan 8.290 nan 0.000 0.427 222 L N 1.196 122.426 121.223 0.011 0.000 2.333 222 L HA 0.922 5.262 4.340 0.001 0.000 0.269 222 L C 1.079 177.994 176.870 0.075 0.000 1.010 222 L CA -0.600 54.249 54.840 0.016 0.000 0.818 222 L CB 1.837 43.872 42.059 -0.041 0.000 1.306 222 L HN 0.926 nan 8.230 nan 0.000 0.430 223 G N 0.950 109.789 108.800 0.065 0.000 2.574 223 G HA2 -0.319 3.641 3.960 0.001 0.000 0.286 223 G HA3 -0.319 3.641 3.960 0.001 0.000 0.286 223 G C 0.907 175.874 174.900 0.110 0.000 1.212 223 G CA 0.765 45.914 45.100 0.082 0.000 0.979 223 G HN 1.007 nan 8.290 nan 0.000 0.557 224 V N -2.315 117.673 119.914 0.123 0.000 2.568 224 V HA -0.015 4.106 4.120 0.001 0.000 0.253 224 V C 2.508 178.637 176.094 0.058 0.000 1.072 224 V CA 2.956 65.295 62.300 0.065 0.000 1.084 224 V CB -0.973 30.861 31.823 0.018 0.000 0.676 224 V HN 0.650 nan 8.190 nan 0.000 0.469 225 F N 0.786 120.719 119.950 -0.029 0.000 2.269 225 F HA -0.021 4.507 4.527 0.000 0.000 0.301 225 F C 2.787 178.587 175.800 -0.000 0.000 1.082 225 F CA 2.189 60.170 58.000 -0.032 0.000 1.360 225 F CB -0.164 38.785 39.000 -0.086 0.000 1.041 225 F HN 0.114 nan 8.300 nan 0.000 0.512 226 R N 0.309 120.913 120.500 0.173 0.000 2.075 226 R HA -0.053 4.287 4.340 0.001 0.000 0.220 226 R C 1.833 178.169 176.300 0.060 0.000 1.118 226 R CA 1.086 57.248 56.100 0.103 0.000 0.986 226 R CB -0.053 30.294 30.300 0.078 0.000 0.884 226 R HN 0.060 nan 8.270 nan 0.000 0.439 227 E N 0.625 120.853 120.200 0.046 0.000 2.299 227 E HA -0.059 4.291 4.350 0.001 0.000 0.193 227 E C -0.364 176.240 176.600 0.007 0.000 0.998 227 E CA 0.531 56.946 56.400 0.024 0.000 0.851 227 E CB -0.000 29.712 29.700 0.021 0.000 0.795 227 E HN 0.258 nan 8.360 nan 0.000 0.492 228 D N 1.080 121.475 120.400 -0.008 0.000 2.441 228 D HA 0.097 4.737 4.640 0.001 0.000 0.231 228 D C -1.680 174.596 176.300 -0.040 0.000 1.073 228 D CA -2.509 51.472 54.000 -0.032 0.000 0.850 228 D CB 1.614 42.380 40.800 -0.057 0.000 1.062 228 D HN -0.226 nan 8.370 nan 0.000 0.524 229 P HA -0.175 nan 4.420 nan 0.000 0.219 229 P C 0.859 178.141 177.300 -0.029 0.000 1.146 229 P CA 0.850 63.941 63.100 -0.014 0.000 0.808 229 P CB 0.477 32.174 31.700 -0.005 0.000 0.779 230 K N -0.426 119.947 120.400 -0.045 0.000 2.062 230 K HA -0.018 4.302 4.320 0.001 0.000 0.205 230 K C 2.176 178.723 176.600 -0.087 0.000 1.051 230 K CA 1.348 57.603 56.287 -0.053 0.000 0.941 230 K CB -1.278 31.192 32.500 -0.050 0.000 0.719 230 K HN 0.163 nan 8.250 nan 0.000 0.440 231 T N 1.474 115.940 114.554 -0.146 0.000 2.708 231 T HA -0.131 4.219 4.350 0.001 0.000 0.266 231 T C 1.989 176.518 174.700 -0.285 0.000 1.037 231 T CA 1.175 63.103 62.100 -0.286 0.000 1.146 231 T CB -0.092 68.508 68.868 -0.447 0.000 0.865 231 T HN 0.281 nan 8.240 nan 0.000 0.435 232 R N 1.003 121.405 120.500 -0.162 0.000 2.080 232 R HA -0.148 4.192 4.340 0.001 0.000 0.236 232 R C 2.320 178.673 176.300 0.089 0.000 1.137 232 R CA 1.878 57.995 56.100 0.028 0.000 0.943 232 R CB -0.170 30.169 30.300 0.065 0.000 0.846 232 R HN 0.480 nan 8.270 nan 0.000 0.431 233 E N -0.001 120.213 120.200 0.023 0.000 2.058 233 E HA -0.265 4.086 4.350 0.001 0.000 0.194 233 E C 1.959 178.567 176.600 0.014 0.000 0.997 233 E CA 1.750 58.159 56.400 0.015 0.000 0.801 233 E CB -0.093 29.604 29.700 -0.006 0.000 0.746 233 E HN 0.471 nan 8.360 nan 0.000 0.450 234 E N 0.168 120.371 120.200 0.004 0.000 2.085 234 E HA -0.238 4.112 4.350 0.001 0.000 0.194 234 E C 1.914 178.559 176.600 0.076 0.000 0.994 234 E CA 1.066 57.473 56.400 0.012 0.000 0.801 234 E CB -0.184 29.505 29.700 -0.019 0.000 0.743 234 E HN 0.217 nan 8.360 nan 0.000 0.453 235 F N 1.533 121.451 119.950 -0.054 0.000 2.069 235 F HA -0.162 4.365 4.527 0.001 0.000 0.298 235 F C 1.885 177.706 175.800 0.034 0.000 1.113 235 F CA 1.515 59.537 58.000 0.036 0.000 1.214 235 F CB -0.482 38.612 39.000 0.157 0.000 0.978 235 F HN 0.029 nan 8.300 nan 0.000 0.474 236 L N -0.648 120.492 121.223 -0.139 0.000 2.191 236 L HA -0.209 4.131 4.340 0.001 0.000 0.212 236 L C 2.281 179.032 176.870 -0.198 0.000 1.103 236 L CA 1.584 56.266 54.840 -0.263 0.000 0.769 236 L CB -1.064 40.934 42.059 -0.100 0.000 0.908 236 L HN 0.195 nan 8.230 nan 0.000 0.438 237 T N -0.266 114.222 114.554 -0.109 0.000 2.851 237 T HA -0.060 4.291 4.350 0.001 0.000 0.262 237 T C 1.687 176.330 174.700 -0.094 0.000 1.043 237 T CA 0.735 62.785 62.100 -0.083 0.000 1.140 237 T CB 0.025 68.868 68.868 -0.042 0.000 0.872 237 T HN 0.020 nan 8.240 nan 0.000 0.446 238 L N 1.428 122.603 121.223 -0.081 0.000 2.478 238 L HA 0.229 4.569 4.340 0.001 0.000 0.223 238 L C 1.921 178.719 176.870 -0.122 0.000 1.140 238 L CA 0.992 55.796 54.840 -0.060 0.000 0.842 238 L CB -0.763 41.307 42.059 0.018 0.000 0.953 238 L HN 0.469 nan 8.230 nan 0.000 0.452 239 I N -5.014 115.405 120.570 -0.252 0.000 3.616 239 I HA 0.164 4.334 4.170 0.001 0.000 0.296 239 I C 1.136 177.039 176.117 -0.355 0.000 1.226 239 I CA -0.098 60.986 61.300 -0.360 0.000 1.394 239 I CB -0.023 37.607 38.000 -0.616 0.000 1.171 239 I HN -0.180 nan 8.210 nan 0.000 0.442 240 R N 3.690 124.019 120.500 -0.284 0.000 3.710 240 R HA 0.284 4.625 4.340 0.001 0.000 0.201 240 R C -0.163 176.057 176.300 -0.134 0.000 1.641 240 R CA 0.126 56.103 56.100 -0.206 0.000 1.390 240 R CB -0.488 29.716 30.300 -0.161 0.000 1.341 240 R HN 0.628 nan 8.270 nan 0.000 0.728 241 S N 0.000 115.625 115.700 -0.125 0.000 2.498 241 S HA 0.000 4.470 4.470 0.001 0.000 0.327 241 S CA 0.000 58.154 58.200 -0.077 0.000 1.107 241 S CB 0.000 63.160 63.200 -0.066 0.000 0.593 241 S HN 0.000 nan 8.310 nan 0.000 0.517