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_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 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 0.000 176.302 176.300 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 0.357 nan 4.420 nan 0.000 0.272 49 P C -0.445 176.866 177.300 0.019 0.000 1.240 49 P CA -0.648 62.464 63.100 0.021 0.000 0.791 49 P CB 0.681 32.389 31.700 0.015 0.000 0.978 50 R N 0.363 120.884 120.500 0.036 0.000 2.774 50 R HA 0.324 4.664 4.340 -0.001 0.000 0.269 50 R C 0.306 176.621 176.300 0.026 0.000 1.068 50 R CA 0.044 56.163 56.100 0.031 0.000 1.180 50 R CB 0.296 30.632 30.300 0.061 0.000 1.077 50 R HN 0.792 nan 8.270 nan 0.000 0.513 51 S N 0.112 115.825 115.700 0.022 0.000 2.667 51 S HA 0.250 4.720 4.470 -0.001 0.000 0.292 51 S C 0.266 174.881 174.600 0.025 0.000 1.126 51 S CA -1.008 57.204 58.200 0.020 0.000 0.881 51 S CB 1.767 64.976 63.200 0.014 0.000 1.132 51 S HN 0.617 nan 8.310 nan 0.000 0.492 52 E N 1.143 121.357 120.200 0.024 0.000 2.153 52 E HA -0.120 4.230 4.350 -0.001 0.000 0.194 52 E C 1.601 178.220 176.600 0.031 0.000 0.988 52 E CA 1.347 57.765 56.400 0.030 0.000 0.811 52 E CB -0.247 29.469 29.700 0.027 0.000 0.746 52 E HN 0.780 nan 8.360 nan 0.000 0.466 53 E N 0.711 120.926 120.200 0.025 0.000 2.047 53 E HA -0.158 4.192 4.350 -0.001 0.000 0.191 53 E C 1.700 178.316 176.600 0.027 0.000 0.987 53 E CA 0.882 57.296 56.400 0.024 0.000 0.799 53 E CB -0.043 29.668 29.700 0.018 0.000 0.752 53 E HN 0.220 nan 8.360 nan 0.000 0.449 54 D N 0.934 121.348 120.400 0.023 0.000 2.133 54 D HA -0.147 4.493 4.640 -0.001 0.000 0.195 54 D C 1.653 177.971 176.300 0.030 0.000 0.997 54 D CA 0.883 54.896 54.000 0.021 0.000 0.840 54 D CB -0.298 40.512 40.800 0.016 0.000 0.947 54 D HN 0.126 nan 8.370 nan 0.000 0.452 55 N N 1.026 119.749 118.700 0.039 0.000 2.188 55 N HA -0.115 4.625 4.740 -0.001 0.000 0.184 55 N C 1.712 177.259 175.510 0.062 0.000 1.018 55 N CA 0.645 53.726 53.050 0.052 0.000 0.858 55 N CB -0.230 38.292 38.487 0.058 0.000 0.989 55 N HN 0.445 nan 8.380 nan 0.000 0.426 56 E N 0.708 120.944 120.200 0.060 0.000 2.047 56 E HA -0.044 4.305 4.350 -0.001 0.000 0.191 56 E C 2.052 178.696 176.600 0.073 0.000 0.987 56 E CA 0.589 57.033 56.400 0.074 0.000 0.799 56 E CB -0.094 29.641 29.700 0.057 0.000 0.752 56 E HN 0.284 nan 8.360 nan 0.000 0.449 57 L N 1.142 122.395 121.223 0.050 0.000 2.083 57 L HA -0.158 4.182 4.340 -0.001 0.000 0.209 57 L C 1.979 178.870 176.870 0.035 0.000 1.083 57 L CA 0.796 55.660 54.840 0.041 0.000 0.752 57 L CB -0.389 41.685 42.059 0.025 0.000 0.899 57 L HN 0.144 nan 8.230 nan 0.000 0.433 58 N N -0.177 118.540 118.700 0.028 0.000 2.424 58 N HA -0.053 4.687 4.740 -0.001 0.000 0.178 58 N C 1.808 177.318 175.510 0.000 0.000 1.060 58 N CA 0.361 53.416 53.050 0.009 0.000 0.901 58 N CB 0.245 38.734 38.487 0.005 0.000 0.979 58 N HN 0.153 nan 8.380 nan 0.000 0.451 59 L N 2.483 123.729 121.223 0.037 0.000 1.990 59 L HA -0.088 4.252 4.340 -0.001 0.000 0.213 59 L C -0.877 175.916 176.870 -0.129 0.000 1.072 59 L CA 2.192 57.048 54.840 0.027 0.000 0.755 59 L CB -1.385 40.786 42.059 0.186 0.000 0.889 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 1.006 178.193 177.300 -0.188 0.000 1.150 60 P CA 1.668 64.682 63.100 -0.142 0.000 0.837 60 P CB -0.113 31.631 31.700 0.075 0.000 0.786 61 N N -1.079 117.554 118.700 -0.111 0.000 2.142 61 N HA -0.093 4.646 4.740 -0.001 0.000 0.186 61 N C 1.635 177.050 175.510 -0.159 0.000 1.023 61 N CA 0.934 53.918 53.050 -0.111 0.000 0.852 61 N CB -0.940 37.503 38.487 -0.074 0.000 0.998 61 N HN 0.084 nan 8.380 nan 0.000 0.424 62 L N 0.429 121.556 121.223 -0.159 0.000 1.976 62 L HA -0.173 4.166 4.340 -0.001 0.000 0.209 62 L C 2.453 179.212 176.870 -0.185 0.000 1.071 62 L CA 1.349 56.091 54.840 -0.164 0.000 0.746 62 L CB -0.710 41.319 42.059 -0.049 0.000 0.890 62 L HN 0.194 nan 8.230 nan 0.000 0.432 63 A N 0.026 122.647 122.820 -0.331 0.000 1.903 63 A HA -0.312 4.008 4.320 -0.001 0.000 0.219 63 A C 2.498 179.895 177.584 -0.312 0.000 1.191 63 A CA 2.304 54.023 52.037 -0.530 0.000 0.638 63 A CB -0.952 17.193 19.000 -1.425 0.000 0.823 63 A HN 0.477 nan 8.150 nan 0.000 0.451 64 A N -0.431 122.230 122.820 -0.265 0.000 1.883 64 A HA 0.129 4.448 4.320 -0.001 0.000 0.217 64 A C 2.534 180.043 177.584 -0.124 0.000 1.186 64 A CA 2.339 54.286 52.037 -0.150 0.000 0.624 64 A CB -1.068 17.864 19.000 -0.114 0.000 0.822 64 A HN 1.187 nan 8.150 nan 0.000 0.444 65 A N -1.703 121.011 122.820 -0.176 0.000 1.930 65 A HA -0.074 4.246 4.320 -0.001 0.000 0.217 65 A C 2.103 179.562 177.584 -0.208 0.000 1.175 65 A CA 1.443 53.351 52.037 -0.215 0.000 0.627 65 A CB -0.769 18.041 19.000 -0.317 0.000 0.815 65 A HN 0.636 nan 8.150 nan 0.000 0.443 66 Y N -0.662 119.582 120.300 -0.093 0.000 2.263 66 Y HA -0.136 4.413 4.550 -0.001 0.000 0.292 66 Y C 3.157 179.021 175.900 -0.060 0.000 1.130 66 Y CA 1.163 59.220 58.100 -0.071 0.000 1.179 66 Y CB -0.037 38.368 38.460 -0.091 0.000 0.998 66 Y HN 0.387 nan 8.280 nan 0.000 0.532 67 S N -0.818 114.920 115.700 0.063 0.000 2.368 67 S HA -0.235 4.234 4.470 -0.001 0.000 0.225 67 S C 2.370 176.986 174.600 0.026 0.000 1.030 67 S CA 1.460 59.680 58.200 0.034 0.000 0.999 67 S CB -0.603 62.598 63.200 0.002 0.000 0.844 67 S HN 0.471 nan 8.310 nan 0.000 0.459 68 S N 0.714 116.414 115.700 0.001 0.000 2.368 68 S HA -0.039 4.430 4.470 -0.001 0.000 0.225 68 S C 1.798 176.405 174.600 0.011 0.000 1.030 68 S CA 1.380 59.577 58.200 -0.005 0.000 0.999 68 S CB -0.576 62.605 63.200 -0.031 0.000 0.844 68 S HN 0.613 nan 8.310 nan 0.000 0.459 69 I N 1.215 121.799 120.570 0.024 0.000 2.226 69 I HA -0.172 3.998 4.170 -0.001 0.000 0.245 69 I C 2.308 178.460 176.117 0.059 0.000 1.100 69 I CA 1.019 62.348 61.300 0.049 0.000 1.374 69 I CB -0.403 37.656 38.000 0.098 0.000 1.057 69 I HN 0.319 nan 8.210 nan 0.000 0.413 70 L N 0.238 121.501 121.223 0.066 0.000 1.989 70 L HA -0.241 4.099 4.340 -0.001 0.000 0.211 70 L C 2.857 179.749 176.870 0.037 0.000 1.071 70 L CA 1.615 56.486 54.840 0.053 0.000 0.749 70 L CB -0.651 41.438 42.059 0.050 0.000 0.890 70 L HN 0.188 nan 8.230 nan 0.000 0.431 71 R N -0.377 120.142 120.500 0.031 0.000 2.083 71 R HA -0.133 4.206 4.340 -0.001 0.000 0.237 71 R C 2.356 178.668 176.300 0.021 0.000 1.137 71 R CA 1.731 57.845 56.100 0.023 0.000 0.951 71 R CB -0.491 29.820 30.300 0.018 0.000 0.851 71 R HN 0.287 nan 8.270 nan 0.000 0.434 72 S N 1.071 116.784 115.700 0.021 0.000 2.465 72 S HA -0.056 4.414 4.470 -0.001 0.000 0.241 72 S C 1.770 176.384 174.600 0.023 0.000 1.000 72 S CA 0.833 59.044 58.200 0.018 0.000 0.964 72 S CB -0.068 63.142 63.200 0.016 0.000 0.763 72 S HN 0.249 nan 8.310 nan 0.000 0.512 73 L N -0.218 121.022 121.223 0.028 0.000 2.477 73 L HA 0.240 4.580 4.340 -0.001 0.000 0.220 73 L C 1.852 178.737 176.870 0.024 0.000 1.106 73 L CA 0.602 55.460 54.840 0.029 0.000 0.851 73 L CB -0.054 42.027 42.059 0.037 0.000 0.994 73 L HN 0.505 nan 8.230 nan 0.000 0.462 74 G N -1.060 107.754 108.800 0.022 0.000 2.229 74 G HA2 -0.157 3.802 3.960 -0.001 0.000 0.189 74 G HA3 -0.157 3.802 3.960 -0.001 0.000 0.189 74 G C 0.200 175.111 174.900 0.019 0.000 1.000 74 G CA -0.524 44.588 45.100 0.019 0.000 0.663 74 G HN 0.143 nan 8.290 nan 0.000 0.493 75 E N 0.580 120.793 120.200 0.022 0.000 2.342 75 E HA 0.453 4.803 4.350 -0.001 0.000 0.257 75 E C -0.777 175.836 176.600 0.022 0.000 1.150 75 E CA -0.291 56.123 56.400 0.022 0.000 0.926 75 E CB 1.222 30.937 29.700 0.025 0.000 1.074 75 E HN 0.235 nan 8.360 nan 0.000 0.449 76 D N 0.841 121.254 120.400 0.021 0.000 2.441 76 D HA 0.241 4.881 4.640 -0.001 0.000 0.231 76 D C -2.131 174.184 176.300 0.026 0.000 1.073 76 D CA -2.202 51.811 54.000 0.022 0.000 0.850 76 D CB 1.332 42.143 40.800 0.019 0.000 1.062 76 D HN -0.096 nan 8.370 nan 0.000 0.524 77 P HA -0.100 nan 4.420 nan 0.000 0.228 77 P C 0.906 178.229 177.300 0.039 0.000 1.151 77 P CA 0.751 63.874 63.100 0.037 0.000 0.770 77 P CB 0.330 32.054 31.700 0.040 0.000 0.786 78 Q N -1.297 118.522 119.800 0.032 0.000 2.302 78 Q HA 0.020 4.360 4.340 -0.001 0.000 0.202 78 Q C 1.083 177.098 176.000 0.025 0.000 0.936 78 Q CA 0.338 56.159 55.803 0.030 0.000 0.886 78 Q CB -0.451 28.302 28.738 0.025 0.000 0.986 78 Q HN 0.286 nan 8.270 nan 0.000 0.487 79 R N 1.973 122.486 120.500 0.022 0.000 2.587 79 R HA -0.165 4.175 4.340 -0.001 0.000 0.268 79 R C 1.149 177.460 176.300 0.018 0.000 0.978 79 R CA 0.339 56.450 56.100 0.018 0.000 1.097 79 R CB 0.588 30.898 30.300 0.017 0.000 0.917 79 R HN 0.105 nan 8.270 nan 0.000 0.414 80 Q N 3.403 123.211 119.800 0.014 0.000 2.012 80 Q HA -0.170 4.170 4.340 -0.001 0.000 0.211 80 Q C 1.551 177.559 176.000 0.013 0.000 1.009 80 Q CA 2.713 58.523 55.803 0.012 0.000 0.866 80 Q CB -0.828 27.914 28.738 0.007 0.000 0.945 80 Q HN 0.897 nan 8.270 nan 0.000 0.414 81 G N -1.140 107.666 108.800 0.011 0.000 2.990 81 G HA2 0.070 4.029 3.960 -0.001 0.000 0.206 81 G HA3 0.070 4.029 3.960 -0.001 0.000 0.206 81 G C 0.639 175.547 174.900 0.013 0.000 1.169 81 G CA 0.220 45.326 45.100 0.009 0.000 0.819 81 G HN 0.319 nan 8.290 nan 0.000 0.517 82 L N -0.472 120.764 121.223 0.020 0.000 2.920 82 L HA 0.462 4.802 4.340 -0.001 0.000 0.257 82 L C 2.246 179.143 176.870 0.044 0.000 1.150 82 L CA 0.258 55.114 54.840 0.027 0.000 0.959 82 L CB 0.034 42.108 42.059 0.026 0.000 1.321 82 L HN 0.099 nan 8.230 nan 0.000 0.555 83 L N -0.369 120.882 121.223 0.046 0.000 1.971 83 L HA -0.271 4.068 4.340 -0.001 0.000 0.215 83 L C 1.757 178.692 176.870 0.109 0.000 1.072 83 L CA 1.675 56.555 54.840 0.067 0.000 0.758 83 L CB -0.305 41.782 42.059 0.047 0.000 0.889 83 L HN 0.180 nan 8.230 nan 0.000 0.433 84 K N -1.066 119.391 120.400 0.094 0.000 2.487 84 K HA -0.001 4.319 4.320 -0.001 0.000 0.192 84 K C 1.780 178.471 176.600 0.152 0.000 1.027 84 K CA 0.346 56.718 56.287 0.143 0.000 1.054 84 K CB 0.093 32.635 32.500 0.069 0.000 0.824 84 K HN 0.240 nan 8.250 nan 0.000 0.510 85 T N 1.429 116.034 114.554 0.086 0.000 2.684 85 T HA -0.102 4.248 4.350 -0.001 0.000 0.267 85 T C -1.047 173.652 174.700 -0.002 0.000 1.036 85 T CA 1.122 63.237 62.100 0.026 0.000 1.148 85 T CB -0.766 68.104 68.868 0.002 0.000 0.863 85 T HN 0.126 nan 8.240 nan 0.000 0.436 86 P HA -0.088 nan 4.420 nan 0.000 0.217 86 P C 0.554 177.729 177.300 -0.208 0.000 1.148 86 P CA 1.067 64.119 63.100 -0.080 0.000 0.828 86 P CB -0.154 31.482 31.700 -0.107 0.000 0.783 87 W N -0.862 120.438 121.300 0.000 0.000 2.494 87 W HA 0.128 4.787 4.660 -0.001 0.000 0.286 87 W C 2.535 179.023 176.519 -0.052 0.000 1.218 87 W CA 0.446 57.786 57.345 -0.007 0.000 1.313 87 W CB -0.667 28.787 29.460 -0.010 0.000 1.105 87 W HN -0.186 nan 8.180 nan 0.000 0.561 88 R N 0.215 120.785 120.500 0.118 0.000 2.075 88 R HA -0.074 4.265 4.340 -0.001 0.000 0.232 88 R C 2.328 178.552 176.300 -0.127 0.000 1.126 88 R CA 1.511 57.609 56.100 -0.004 0.000 0.963 88 R CB -0.800 29.489 30.300 -0.017 0.000 0.858 88 R HN 0.138 nan 8.270 nan 0.000 0.435 89 A N 1.200 123.882 122.820 -0.230 0.000 1.873 89 A HA -0.082 4.238 4.320 -0.001 0.000 0.215 89 A C 2.361 179.701 177.584 -0.406 0.000 1.186 89 A CA 1.600 53.352 52.037 -0.475 0.000 0.616 89 A CB -0.640 17.806 19.000 -0.924 0.000 0.823 89 A HN 0.383 nan 8.150 nan 0.000 0.442 90 A N -0.991 121.713 122.820 -0.193 0.000 1.902 90 A HA -0.094 4.225 4.320 -0.001 0.000 0.217 90 A C 2.309 179.896 177.584 0.005 0.000 1.181 90 A CA 2.335 54.411 52.037 0.065 0.000 0.623 90 A CB -1.313 17.710 19.000 0.040 0.000 0.818 90 A HN 0.423 nan 8.150 nan 0.000 0.443 91 T N 0.243 114.786 114.554 -0.017 0.000 2.746 91 T HA -0.016 4.334 4.350 -0.001 0.000 0.267 91 T C 2.214 176.838 174.700 -0.128 0.000 1.039 91 T CA 1.570 63.660 62.100 -0.018 0.000 1.142 91 T CB -0.433 68.438 68.868 0.006 0.000 0.866 91 T HN 0.599 nan 8.240 nan 0.000 0.444 92 A N 1.340 124.002 122.820 -0.262 0.000 1.877 92 A HA -0.070 4.249 4.320 -0.001 0.000 0.216 92 A C 2.231 179.329 177.584 -0.809 0.000 1.186 92 A CA 1.830 53.512 52.037 -0.591 0.000 0.620 92 A CB -0.676 17.993 19.000 -0.552 0.000 0.822 92 A HN 0.405 nan 8.150 nan 0.000 0.443 93 M N 0.018 119.407 119.600 -0.352 0.000 2.213 93 M HA -0.154 4.326 4.480 -0.001 0.000 0.263 93 M C 1.999 178.310 176.300 0.018 0.000 1.062 93 M CA 1.639 56.906 55.300 -0.055 0.000 1.105 93 M CB -0.605 32.114 32.600 0.199 0.000 1.385 93 M HN 0.531 nan 8.290 nan 0.000 0.417 94 Q N -1.804 117.996 119.800 -0.001 0.000 2.172 94 Q HA -0.131 4.209 4.340 -0.001 0.000 0.200 94 Q C 1.985 178.017 176.000 0.053 0.000 0.964 94 Q CA 1.484 57.322 55.803 0.058 0.000 0.855 94 Q CB -0.315 28.462 28.738 0.064 0.000 0.918 94 Q HN 0.590 nan 8.270 nan 0.000 0.444 95 F N 0.231 120.082 119.950 -0.165 0.000 2.206 95 F HA -0.109 4.418 4.527 -0.001 0.000 0.298 95 F C 1.561 177.377 175.800 0.026 0.000 1.090 95 F CA 1.164 59.091 58.000 -0.121 0.000 1.323 95 F CB -0.051 38.816 39.000 -0.221 0.000 1.028 95 F HN -0.032 nan 8.300 nan 0.000 0.492 96 F N -0.221 119.803 119.950 0.123 0.000 2.365 96 F HA -0.141 4.386 4.527 -0.001 0.000 0.300 96 F C 1.854 177.595 175.800 -0.097 0.000 1.090 96 F CA 0.854 58.865 58.000 0.019 0.000 1.408 96 F CB -0.443 38.599 39.000 0.071 0.000 1.060 96 F HN 0.043 nan 8.300 nan 0.000 0.534 97 T N -2.784 111.824 114.554 0.089 0.000 3.228 97 T HA 0.094 4.443 4.350 -0.001 0.000 0.278 97 T C 1.120 175.755 174.700 -0.108 0.000 1.014 97 T CA -0.577 61.496 62.100 -0.045 0.000 0.904 97 T CB -0.261 68.712 68.868 0.176 0.000 1.110 97 T HN 0.335 nan 8.240 nan 0.000 0.541 98 K N 0.892 121.195 120.400 -0.162 0.000 2.515 98 K HA 0.109 4.429 4.320 -0.001 0.000 0.196 98 K C 2.071 178.567 176.600 -0.174 0.000 1.038 98 K CA 0.918 57.110 56.287 -0.159 0.000 0.967 98 K CB -0.599 31.732 32.500 -0.282 0.000 0.780 98 K HN 0.323 nan 8.250 nan 0.000 0.483 99 G N 0.583 109.223 108.800 -0.267 0.000 2.484 99 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.218 99 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.218 99 G C 0.936 175.724 174.900 -0.187 0.000 1.130 99 G CA 0.220 45.156 45.100 -0.274 0.000 0.784 99 G HN 0.400 nan 8.290 nan 0.000 0.543 100 Y N 1.031 121.293 120.300 -0.064 0.000 2.352 100 Y HA -0.108 4.441 4.550 -0.001 0.000 0.292 100 Y C 2.904 178.775 175.900 -0.048 0.000 1.136 100 Y CA 1.084 59.158 58.100 -0.043 0.000 1.227 100 Y CB 0.167 38.617 38.460 -0.015 0.000 0.991 100 Y HN 0.361 nan 8.280 nan 0.000 0.545 101 Q N 0.855 120.707 119.800 0.087 0.000 2.253 101 Q HA 0.164 4.504 4.340 -0.001 0.000 0.210 101 Q C -0.702 175.293 176.000 -0.009 0.000 0.907 101 Q CA 0.265 56.090 55.803 0.036 0.000 0.948 101 Q CB 0.007 28.760 28.738 0.026 0.000 1.033 101 Q HN 0.438 nan 8.270 nan 0.000 0.471 102 E N 0.492 120.672 120.200 -0.033 0.000 2.367 102 E HA 0.411 4.761 4.350 -0.001 0.000 0.273 102 E C -1.501 175.050 176.600 -0.081 0.000 0.903 102 E CA -0.678 55.681 56.400 -0.067 0.000 0.764 102 E CB 2.397 32.031 29.700 -0.109 0.000 1.252 102 E HN 0.053 nan 8.360 nan 0.000 0.446 103 T N 1.263 115.772 114.554 -0.075 0.000 2.861 103 T HA 0.228 4.578 4.350 -0.001 0.000 0.287 103 T C 0.585 175.234 174.700 -0.085 0.000 1.003 103 T CA -0.526 61.532 62.100 -0.070 0.000 0.977 103 T CB 1.019 69.871 68.868 -0.026 0.000 0.996 103 T HN 0.487 nan 8.240 nan 0.000 0.448 104 I N 4.360 124.872 120.570 -0.096 0.000 2.423 104 I HA -0.098 4.072 4.170 -0.001 0.000 0.254 104 I C 2.280 178.385 176.117 -0.021 0.000 1.151 104 I CA 1.713 62.975 61.300 -0.063 0.000 1.421 104 I CB -0.341 37.680 38.000 0.035 0.000 1.079 104 I HN 0.741 nan 8.210 nan 0.000 0.431 105 S N 0.714 116.408 115.700 -0.010 0.000 2.372 105 S HA -0.267 4.203 4.470 -0.001 0.000 0.227 105 S C 1.675 176.269 174.600 -0.010 0.000 1.044 105 S CA 1.808 60.006 58.200 -0.004 0.000 1.050 105 S CB -0.682 62.517 63.200 -0.001 0.000 0.901 105 S HN 0.576 nan 8.310 nan 0.000 0.447 106 D N 1.194 121.583 120.400 -0.018 0.000 2.108 106 D HA -0.108 4.531 4.640 -0.001 0.000 0.190 106 D C 2.207 178.497 176.300 -0.017 0.000 0.995 106 D CA 1.483 55.473 54.000 -0.017 0.000 0.834 106 D CB -0.741 40.044 40.800 -0.024 0.000 0.967 106 D HN 0.295 nan 8.370 nan 0.000 0.446 107 V N 1.440 121.339 119.914 -0.025 0.000 2.343 107 V HA -0.188 3.932 4.120 -0.001 0.000 0.247 107 V C 2.491 178.576 176.094 -0.015 0.000 1.051 107 V CA 0.944 63.231 62.300 -0.022 0.000 1.036 107 V CB -0.556 31.247 31.823 -0.034 0.000 0.654 107 V HN 0.128 nan 8.190 nan 0.000 0.451 108 L N 0.547 121.762 121.223 -0.012 0.000 2.711 108 L HA 0.055 4.394 4.340 -0.001 0.000 0.242 108 L C 1.337 178.203 176.870 -0.006 0.000 1.153 108 L CA 0.856 55.690 54.840 -0.009 0.000 0.898 108 L CB -0.365 41.694 42.059 0.001 0.000 1.044 108 L HN 0.326 nan 8.230 nan 0.000 0.437 109 N N -0.586 118.112 118.700 -0.004 0.000 2.200 109 N HA 0.101 4.841 4.740 -0.001 0.000 0.224 109 N C -0.409 175.104 175.510 0.006 0.000 1.179 109 N CA 0.109 53.160 53.050 0.002 0.000 0.877 109 N CB 0.512 39.000 38.487 0.002 0.000 1.072 109 N HN 0.306 nan 8.380 nan 0.000 0.519 110 D N 0.244 120.646 120.400 0.004 0.000 2.755 110 D HA 0.192 4.832 4.640 -0.001 0.000 0.257 110 D C 0.233 176.541 176.300 0.013 0.000 1.291 110 D CA -0.108 53.898 54.000 0.010 0.000 0.836 110 D CB 0.517 41.322 40.800 0.008 0.000 1.059 110 D HN 0.065 nan 8.370 nan 0.000 0.486 111 A N 0.604 123.432 122.820 0.013 0.000 2.351 111 A HA 0.603 4.922 4.320 -0.001 0.000 0.257 111 A C 0.137 177.746 177.584 0.041 0.000 1.087 111 A CA -0.135 51.910 52.037 0.014 0.000 0.798 111 A CB 0.643 19.646 19.000 0.005 0.000 1.033 111 A HN 0.238 nan 8.150 nan 0.000 0.488 112 I N 0.665 121.265 120.570 0.050 0.000 2.545 112 I HA 0.270 4.440 4.170 -0.001 0.000 0.292 112 I C -0.760 175.417 176.117 0.099 0.000 1.040 112 I CA -0.408 60.942 61.300 0.082 0.000 1.068 112 I CB 1.931 39.974 38.000 0.071 0.000 1.251 112 I HN 0.712 nan 8.210 nan 0.000 0.424 113 F N 5.924 125.876 119.950 0.003 0.000 2.495 113 F HA 0.374 4.901 4.527 -0.000 0.000 0.365 113 F C -0.222 175.567 175.800 -0.017 0.000 1.090 113 F CA 0.488 58.485 58.000 -0.004 0.000 1.235 113 F CB 0.404 39.399 39.000 -0.008 0.000 1.119 113 F HN 0.443 nan 8.300 nan 0.000 0.562 114 D N 5.064 125.054 120.400 -0.684 0.000 2.301 114 D HA 0.063 4.702 4.640 -0.001 0.000 0.203 114 D C -0.691 175.279 176.300 -0.551 0.000 1.300 114 D CA -0.281 53.433 54.000 -0.477 0.000 0.899 114 D CB 0.593 41.250 40.800 -0.239 0.000 1.597 114 D HN 0.735 nan 8.370 nan 0.000 0.538 115 E N 1.981 121.864 120.200 -0.529 0.000 2.558 115 E HA 0.171 4.521 4.350 -0.001 0.000 0.205 115 E C -0.509 175.981 176.600 -0.183 0.000 1.006 115 E CA -0.318 55.885 56.400 -0.329 0.000 0.961 115 E CB 0.396 29.923 29.700 -0.289 0.000 1.044 115 E HN 0.120 nan 8.360 nan 0.000 0.465 116 D N 0.735 120.988 120.400 -0.245 0.000 2.379 116 D HA 0.050 4.689 4.640 -0.001 0.000 0.208 116 D C -0.182 176.078 176.300 -0.067 0.000 1.065 116 D CA 0.282 54.174 54.000 -0.180 0.000 0.848 116 D CB 0.059 40.714 40.800 -0.242 0.000 0.949 116 D HN 0.443 nan 8.370 nan 0.000 0.509 117 H N 0.717 119.762 119.070 -0.041 0.000 2.369 117 H HA 0.151 4.706 4.556 -0.001 0.000 0.228 117 H C -0.575 174.729 175.328 -0.040 0.000 1.548 117 H CA -0.608 55.419 56.048 -0.034 0.000 1.275 117 H CB 0.370 30.115 29.762 -0.029 0.000 1.549 117 H HN -0.188 nan 8.280 nan 0.000 0.542 118 D N 3.293 123.739 120.400 0.077 0.000 2.498 118 D HA -0.006 4.634 4.640 -0.001 0.000 0.229 118 D C -0.147 176.159 176.300 0.010 0.000 1.188 118 D CA -0.050 53.967 54.000 0.029 0.000 1.028 118 D CB 0.006 40.815 40.800 0.015 0.000 1.087 118 D HN 0.706 nan 8.370 nan 0.000 0.510 119 E N 1.454 121.648 120.200 -0.010 0.000 2.412 119 E HA 0.239 4.588 4.350 -0.001 0.000 0.279 119 E C -0.922 175.631 176.600 -0.079 0.000 0.984 119 E CA -1.105 55.271 56.400 -0.041 0.000 0.788 119 E CB 0.899 30.569 29.700 -0.049 0.000 1.277 119 E HN 0.150 nan 8.360 nan 0.000 0.455 120 M N 2.323 121.881 119.600 -0.070 0.000 2.162 120 M HA 0.253 4.732 4.480 -0.001 0.000 0.356 120 M C -1.388 174.839 176.300 -0.121 0.000 1.303 120 M CA -0.477 54.779 55.300 -0.074 0.000 1.116 120 M CB 0.921 33.513 32.600 -0.013 0.000 1.632 120 M HN 0.447 nan 8.290 nan 0.000 0.469 121 V N 7.269 127.017 119.914 -0.276 0.000 2.417 121 V HA 0.529 4.649 4.120 -0.001 0.000 0.291 121 V C -0.220 175.818 176.094 -0.094 0.000 1.024 121 V CA -0.533 61.601 62.300 -0.278 0.000 0.861 121 V CB 1.532 32.997 31.823 -0.596 0.000 0.985 121 V HN 0.774 nan 8.190 nan 0.000 0.436 122 I N 4.531 125.130 120.570 0.048 0.000 2.582 122 I HA 0.537 4.707 4.170 -0.001 0.000 0.292 122 I C -1.008 175.196 176.117 0.146 0.000 1.066 122 I CA -0.880 60.525 61.300 0.175 0.000 1.053 122 I CB 2.557 40.690 38.000 0.221 0.000 1.241 122 I HN 0.255 nan 8.210 nan 0.000 0.421 123 V N 6.203 126.227 119.914 0.183 0.000 2.380 123 V HA 0.328 4.448 4.120 -0.001 0.000 0.286 123 V C -0.236 175.960 176.094 0.170 0.000 1.015 123 V CA -0.673 61.711 62.300 0.140 0.000 0.834 123 V CB 1.466 33.362 31.823 0.122 0.000 1.009 123 V HN 0.755 nan 8.190 nan 0.000 0.428 124 K N 2.054 122.553 120.400 0.165 0.000 2.238 124 K HA 0.707 5.027 4.320 -0.001 0.000 0.239 124 K C -0.476 176.252 176.600 0.214 0.000 0.987 124 K CA -0.736 55.717 56.287 0.278 0.000 0.857 124 K CB 1.359 33.974 32.500 0.192 0.000 1.154 124 K HN 0.305 nan 8.250 nan 0.000 0.439 125 D N 0.390 120.967 120.400 0.296 0.000 2.746 125 D HA -0.150 4.489 4.640 -0.001 0.000 0.236 125 D C -0.748 175.540 176.300 -0.019 0.000 1.129 125 D CA 0.850 54.914 54.000 0.108 0.000 0.691 125 D CB -1.219 39.655 40.800 0.124 0.000 1.077 125 D HN 0.543 nan 8.370 nan 0.000 0.432 126 I N 1.111 121.625 120.570 -0.095 0.000 2.379 126 I HA 0.028 4.197 4.170 -0.001 0.000 0.290 126 I C 1.018 177.019 176.117 -0.194 0.000 1.063 126 I CA -0.250 60.988 61.300 -0.105 0.000 1.351 126 I CB 0.581 38.525 38.000 -0.094 0.000 1.410 126 I HN -0.168 nan 8.210 nan 0.000 0.505 127 D N 7.934 128.216 120.400 -0.196 0.000 2.458 127 D HA 0.245 4.885 4.640 -0.001 0.000 0.243 127 D C -0.157 175.744 176.300 -0.665 0.000 1.146 127 D CA 0.419 54.189 54.000 -0.382 0.000 0.877 127 D CB 1.230 41.886 40.800 -0.241 0.000 1.176 127 D HN 0.363 nan 8.370 nan 0.000 0.461 128 M N 1.220 120.274 119.600 -0.910 0.000 2.386 128 M HA 0.578 5.058 4.480 -0.001 0.000 0.293 128 M C -2.155 173.500 176.300 -1.075 0.000 1.120 128 M CA -0.646 54.137 55.300 -0.862 0.000 0.909 128 M CB 1.668 34.011 32.600 -0.429 0.000 1.661 128 M HN -0.029 nan 8.290 nan 0.000 0.452 129 F N 1.193 121.005 119.950 -0.230 0.000 2.518 129 F HA 0.882 5.409 4.527 -0.001 0.000 0.323 129 F C 0.193 175.719 175.800 -0.455 0.000 1.129 129 F CA -0.621 57.185 58.000 -0.322 0.000 0.920 129 F CB 2.027 40.896 39.000 -0.218 0.000 1.160 129 F HN 0.879 nan 8.300 nan 0.000 0.440 130 S N 2.640 117.982 115.700 -0.597 0.000 2.720 130 S HA 0.815 5.285 4.470 -0.001 0.000 0.287 130 S C -1.448 172.779 174.600 -0.621 0.000 1.168 130 S CA -0.728 57.034 58.200 -0.731 0.000 0.832 130 S CB 1.424 63.902 63.200 -1.203 0.000 1.166 130 S HN 0.477 nan 8.310 nan 0.000 0.493 131 M N 2.511 121.940 119.600 -0.285 0.000 2.253 131 M HA 0.331 4.810 4.480 -0.001 0.000 0.314 131 M C -0.354 176.101 176.300 0.259 0.000 1.019 131 M CA -0.534 54.766 55.300 -0.001 0.000 0.932 131 M CB 0.625 33.251 32.600 0.044 0.000 1.606 131 M HN 0.924 nan 8.290 nan 0.000 0.430 132 C N 2.607 122.124 119.300 0.363 0.000 2.632 132 C HA 0.235 4.695 4.460 -0.001 0.000 0.415 132 C C 1.486 176.572 174.990 0.159 0.000 1.332 132 C CA -0.382 58.791 59.018 0.259 0.000 1.874 132 C CB -0.546 27.311 27.740 0.195 0.000 2.596 132 C HN 1.054 nan 8.230 nan 0.000 0.590 133 E N 1.337 121.573 120.200 0.060 0.000 2.347 133 E HA -0.189 4.160 4.350 -0.001 0.000 0.196 133 E C 1.256 177.942 176.600 0.144 0.000 1.008 133 E CA 1.331 57.789 56.400 0.096 0.000 0.852 133 E CB -0.421 29.332 29.700 0.087 0.000 0.783 133 E HN 0.970 nan 8.360 nan 0.000 0.505 134 H N -0.362 118.722 119.070 0.023 0.000 2.363 134 H HA 0.015 4.570 4.556 -0.001 0.000 0.301 134 H C 0.936 176.060 175.328 -0.341 0.000 1.074 134 H CA 1.368 57.309 56.048 -0.179 0.000 1.354 134 H CB 0.164 29.773 29.762 -0.255 0.000 1.397 134 H HN 0.364 nan 8.280 nan 0.000 0.516 135 H N -1.002 118.189 119.070 0.201 0.000 3.170 135 H HA 0.255 4.810 4.556 -0.001 0.000 0.264 135 H C 0.230 175.635 175.328 0.128 0.000 1.113 135 H CA -0.087 56.046 56.048 0.142 0.000 1.194 135 H CB 0.874 30.712 29.762 0.127 0.000 1.553 135 H HN 0.022 nan 8.280 nan 0.000 0.538 136 L N 0.745 122.109 121.223 0.235 0.000 3.717 136 L HA -0.188 4.151 4.340 -0.001 0.000 0.411 136 L C -1.010 175.970 176.870 0.184 0.000 1.233 136 L CA -0.031 54.926 54.840 0.197 0.000 0.917 136 L CB -1.823 40.345 42.059 0.181 0.000 1.902 136 L HN 0.075 nan 8.230 nan 0.000 0.894 137 V N -0.412 119.614 119.914 0.185 0.000 2.715 137 V HA 0.600 4.719 4.120 -0.001 0.000 0.310 137 V C -1.746 174.406 176.094 0.097 0.000 1.054 137 V CA -1.276 61.099 62.300 0.124 0.000 0.928 137 V CB 2.105 33.995 31.823 0.111 0.000 1.007 137 V HN -0.027 nan 8.190 nan 0.000 0.437 138 P HA 0.390 nan 4.420 nan 0.000 0.281 138 P C -1.305 176.013 177.300 0.030 0.000 1.249 138 P CA -0.257 62.807 63.100 -0.059 0.000 0.810 138 P CB 0.985 32.547 31.700 -0.230 0.000 1.008 139 F N 1.249 121.087 119.950 -0.186 0.000 2.507 139 F HA 0.679 5.206 4.527 -0.001 0.000 0.325 139 F C -0.788 174.912 175.800 -0.166 0.000 1.116 139 F CA -1.524 56.313 58.000 -0.271 0.000 0.930 139 F CB 1.365 39.933 39.000 -0.721 0.000 1.146 139 F HN 0.235 nan 8.300 nan 0.000 0.447 140 V N 0.814 120.730 119.914 0.004 0.000 2.962 140 V HA 1.106 5.226 4.120 -0.001 0.000 0.313 140 V C -0.313 175.783 176.094 0.003 0.000 1.099 140 V CA 0.009 62.292 62.300 -0.027 0.000 0.971 140 V CB 1.091 33.001 31.823 0.145 0.000 1.028 140 V HN 1.601 nan 8.190 nan 0.000 0.430 141 G N 2.931 111.673 108.800 -0.095 0.000 2.498 141 G HA2 0.513 4.473 3.960 -0.001 0.000 0.181 141 G HA3 0.513 4.473 3.960 -0.001 0.000 0.181 141 G C -1.389 173.410 174.900 -0.167 0.000 1.169 141 G CA -0.867 44.195 45.100 -0.064 0.000 0.992 141 G HN 0.856 nan 8.290 nan 0.000 0.490 142 R N -1.227 119.181 120.500 -0.153 0.000 2.837 142 R HA 0.722 5.061 4.340 -0.001 0.000 0.271 142 R C -1.449 174.627 176.300 -0.373 0.000 0.993 142 R CA -0.742 55.199 56.100 -0.265 0.000 0.931 142 R CB 2.719 32.882 30.300 -0.230 0.000 1.206 142 R HN 0.358 nan 8.270 nan 0.000 0.474 143 V N 2.301 121.959 119.914 -0.426 0.000 2.604 143 V HA 0.377 4.497 4.120 -0.001 0.000 0.305 143 V C -0.726 175.100 176.094 -0.448 0.000 1.043 143 V CA -0.849 61.235 62.300 -0.360 0.000 0.888 143 V CB 1.766 33.490 31.823 -0.164 0.000 0.995 143 V HN 0.665 nan 8.190 nan 0.000 0.429 144 H N 4.953 124.064 119.070 0.068 0.000 2.589 144 H HA 0.614 5.170 4.556 -0.001 0.000 0.335 144 H C -0.761 174.715 175.328 0.247 0.000 1.019 144 H CA -0.417 55.699 56.048 0.113 0.000 1.213 144 H CB 2.000 31.783 29.762 0.035 0.000 1.472 144 H HN 0.461 nan 8.280 nan 0.000 0.508 145 I N 1.622 122.400 120.570 0.346 0.000 2.530 145 I HA 0.567 4.736 4.170 -0.001 0.000 0.297 145 I C 0.410 176.745 176.117 0.364 0.000 1.011 145 I CA -0.684 60.786 61.300 0.283 0.000 1.107 145 I CB 2.472 40.561 38.000 0.148 0.000 1.285 145 I HN 0.613 nan 8.210 nan 0.000 0.436 146 G N 4.421 113.292 108.800 0.118 0.000 2.733 146 G HA2 0.690 4.649 3.960 -0.001 0.000 0.297 146 G HA3 0.690 4.649 3.960 -0.001 0.000 0.297 146 G C -1.952 172.815 174.900 -0.221 0.000 1.422 146 G CA -0.417 44.719 45.100 0.061 0.000 0.942 146 G HN 0.613 nan 8.290 nan 0.000 0.510 147 Y N -0.362 119.879 120.300 -0.099 0.000 2.656 147 Y HA 0.792 5.342 4.550 -0.000 0.000 0.334 147 Y C -2.236 173.751 175.900 0.145 0.000 1.179 147 Y CA -1.891 56.103 58.100 -0.175 0.000 1.050 147 Y CB 1.554 39.898 38.460 -0.194 0.000 1.308 147 Y HN 0.515 nan 8.280 nan 0.000 0.456 148 L N 4.893 126.289 121.223 0.289 0.000 2.342 148 L HA 0.597 4.937 4.340 -0.001 0.000 0.276 148 L C -2.542 174.457 176.870 0.215 0.000 0.997 148 L CA -2.900 52.043 54.840 0.172 0.000 0.838 148 L CB 1.474 43.669 42.059 0.227 0.000 1.224 148 L HN 0.604 nan 8.230 nan 0.000 0.416 149 P HA 0.221 nan 4.420 nan 0.000 0.274 149 P C -0.452 176.894 177.300 0.076 0.000 1.246 149 P CA -0.122 63.098 63.100 0.200 0.000 0.795 149 P CB 1.956 33.782 31.700 0.210 0.000 1.006 150 N N 0.316 119.035 118.700 0.031 0.000 2.604 150 N HA 0.108 4.848 4.740 -0.001 0.000 0.234 150 N C 1.264 176.721 175.510 -0.088 0.000 1.064 150 N CA 0.031 53.074 53.050 -0.012 0.000 1.202 150 N CB 0.288 38.774 38.487 -0.002 0.000 1.575 150 N HN 0.360 nan 8.380 nan 0.000 0.619 151 K N -0.023 120.296 120.400 -0.136 0.000 2.380 151 K HA 0.234 4.554 4.320 -0.001 0.000 0.198 151 K C -0.357 175.973 176.600 -0.449 0.000 1.070 151 K CA 0.187 56.257 56.287 -0.362 0.000 1.040 151 K CB 1.126 33.463 32.500 -0.271 0.000 0.903 151 K HN 0.273 nan 8.250 nan 0.000 0.549 152 Q N 1.039 120.730 119.800 -0.182 0.000 2.365 152 Q HA 0.474 4.814 4.340 -0.001 0.000 0.269 152 Q C -0.915 175.071 176.000 -0.022 0.000 1.061 152 Q CA -0.805 54.934 55.803 -0.107 0.000 0.816 152 Q CB 3.017 31.735 28.738 -0.034 0.000 1.325 152 Q HN -0.167 nan 8.270 nan 0.000 0.446 153 V N 1.572 121.491 119.914 0.008 0.000 3.113 153 V HA 0.590 4.710 4.120 -0.001 0.000 0.316 153 V C -1.117 175.003 176.094 0.043 0.000 1.125 153 V CA -0.915 61.445 62.300 0.101 0.000 1.026 153 V CB 2.092 33.997 31.823 0.138 0.000 1.080 153 V HN 0.562 nan 8.190 nan 0.000 0.444 154 L N 1.131 122.393 121.223 0.065 0.000 2.408 154 L HA 0.841 5.180 4.340 -0.001 0.000 0.268 154 L C 0.396 177.311 176.870 0.074 0.000 0.986 154 L CA 0.070 54.916 54.840 0.010 0.000 0.820 154 L CB 1.701 43.692 42.059 -0.114 0.000 1.303 154 L HN 0.792 nan 8.230 nan 0.000 0.411 155 G N 4.115 112.946 108.800 0.052 0.000 2.380 155 G HA2 0.237 4.197 3.960 -0.001 0.000 0.242 155 G HA3 0.237 4.197 3.960 -0.001 0.000 0.242 155 G C 0.957 175.897 174.900 0.066 0.000 1.298 155 G CA -0.266 44.871 45.100 0.061 0.000 0.878 155 G HN 0.847 nan 8.290 nan 0.000 0.542 156 L N 2.370 123.639 121.223 0.077 0.000 2.021 156 L HA -0.255 4.085 4.340 -0.001 0.000 0.215 156 L C 3.227 180.131 176.870 0.056 0.000 1.074 156 L CA 2.066 56.953 54.840 0.079 0.000 0.760 156 L CB -0.568 41.531 42.059 0.068 0.000 0.889 156 L HN 0.728 nan 8.230 nan 0.000 0.433 157 S N -0.725 115.000 115.700 0.042 0.000 2.399 157 S HA -0.183 4.286 4.470 -0.001 0.000 0.231 157 S C 1.957 176.570 174.600 0.021 0.000 1.022 157 S CA 0.915 59.133 58.200 0.030 0.000 0.983 157 S CB -0.216 62.999 63.200 0.025 0.000 0.803 157 S HN 0.207 nan 8.310 nan 0.000 0.480 158 K N 1.568 121.980 120.400 0.020 0.000 2.147 158 K HA 0.225 4.545 4.320 -0.001 0.000 0.205 158 K C 1.932 178.534 176.600 0.003 0.000 1.049 158 K CA 1.003 57.294 56.287 0.006 0.000 0.936 158 K CB -0.846 31.655 32.500 0.003 0.000 0.722 158 K HN 0.423 nan 8.250 nan 0.000 0.446 159 L N -0.345 120.887 121.223 0.015 0.000 2.046 159 L HA -0.205 4.135 4.340 -0.001 0.000 0.208 159 L C 2.285 179.163 176.870 0.014 0.000 1.077 159 L CA 1.435 56.284 54.840 0.016 0.000 0.747 159 L CB -0.556 41.533 42.059 0.051 0.000 0.896 159 L HN 0.176 nan 8.230 nan 0.000 0.432 160 A N -0.088 122.740 122.820 0.014 0.000 1.930 160 A HA -0.173 4.146 4.320 -0.001 0.000 0.217 160 A C 2.362 179.939 177.584 -0.012 0.000 1.175 160 A CA 1.220 53.257 52.037 0.001 0.000 0.627 160 A CB -0.419 18.584 19.000 0.005 0.000 0.815 160 A HN 0.316 nan 8.150 nan 0.000 0.443 161 R N -0.543 119.949 120.500 -0.013 0.000 2.120 161 R HA -0.018 4.322 4.340 -0.001 0.000 0.234 161 R C 1.884 178.157 176.300 -0.044 0.000 1.123 161 R CA 1.366 57.447 56.100 -0.031 0.000 0.975 161 R CB -0.478 29.804 30.300 -0.029 0.000 0.866 161 R HN 0.571 nan 8.270 nan 0.000 0.446 162 I N 0.341 120.903 120.570 -0.014 0.000 2.286 162 I HA -0.247 3.923 4.170 -0.001 0.000 0.248 162 I C 2.219 178.380 176.117 0.073 0.000 1.115 162 I CA 1.083 62.400 61.300 0.028 0.000 1.392 162 I CB -0.197 37.846 38.000 0.071 0.000 1.065 162 I HN -0.041 nan 8.210 nan 0.000 0.418 163 V N 0.419 120.352 119.914 0.033 0.000 2.343 163 V HA -0.230 3.889 4.120 -0.001 0.000 0.247 163 V C 2.505 178.583 176.094 -0.025 0.000 1.051 163 V CA 1.680 63.991 62.300 0.018 0.000 1.036 163 V CB -0.587 31.215 31.823 -0.035 0.000 0.654 163 V HN 0.384 nan 8.190 nan 0.000 0.451 164 E N 0.010 120.173 120.200 -0.062 0.000 2.077 164 E HA -0.165 4.185 4.350 -0.001 0.000 0.193 164 E C 2.192 178.703 176.600 -0.147 0.000 0.989 164 E CA 1.376 57.718 56.400 -0.097 0.000 0.800 164 E CB -0.252 29.399 29.700 -0.082 0.000 0.746 164 E HN 0.582 nan 8.360 nan 0.000 0.452 165 I N -0.110 120.343 120.570 -0.195 0.000 2.163 165 I HA -0.301 3.868 4.170 -0.001 0.000 0.243 165 I C 2.126 178.012 176.117 -0.384 0.000 1.085 165 I CA 1.427 62.527 61.300 -0.334 0.000 1.347 165 I CB -0.338 37.377 38.000 -0.474 0.000 1.044 165 I HN 0.115 nan 8.210 nan 0.000 0.408 166 Y N 0.262 120.502 120.300 -0.100 0.000 2.397 166 Y HA -0.123 4.427 4.550 -0.001 0.000 0.292 166 Y C 2.902 178.728 175.900 -0.124 0.000 1.115 166 Y CA 0.912 58.953 58.100 -0.097 0.000 1.208 166 Y CB -0.208 38.218 38.460 -0.057 0.000 1.046 166 Y HN 0.181 nan 8.280 nan 0.000 0.552 167 S N 0.322 116.020 115.700 -0.003 0.000 2.428 167 S HA -0.039 4.431 4.470 -0.001 0.000 0.230 167 S C 1.080 175.580 174.600 -0.168 0.000 1.014 167 S CA 0.304 58.444 58.200 -0.100 0.000 0.957 167 S CB -0.218 62.892 63.200 -0.151 0.000 0.784 167 S HN 0.238 nan 8.310 nan 0.000 0.499 168 R N 2.090 122.482 120.500 -0.181 0.000 4.138 168 R HA 0.450 4.789 4.340 -0.001 0.000 0.206 168 R C -0.291 175.810 176.300 -0.333 0.000 1.667 168 R CA 0.082 56.057 56.100 -0.209 0.000 1.481 168 R CB -0.194 29.972 30.300 -0.223 0.000 1.388 168 R HN 0.444 nan 8.270 nan 0.000 0.776 169 R N 0.106 120.416 120.500 -0.317 0.000 2.747 169 R HA 0.378 4.717 4.340 -0.001 0.000 0.272 169 R C -0.775 175.452 176.300 -0.122 0.000 1.032 169 R CA -1.048 54.734 56.100 -0.531 0.000 0.896 169 R CB 1.141 31.067 30.300 -0.624 0.000 1.253 169 R HN 0.104 nan 8.270 nan 0.000 0.461 170 L N 2.455 123.730 121.223 0.086 0.000 2.360 170 L HA 0.260 4.600 4.340 -0.001 0.000 0.276 170 L C 0.186 177.149 176.870 0.154 0.000 1.121 170 L CA 0.118 55.060 54.840 0.170 0.000 0.845 170 L CB 0.364 42.566 42.059 0.238 0.000 1.143 170 L HN 0.366 nan 8.230 nan 0.000 0.452 171 Q N 2.362 122.265 119.800 0.172 0.000 2.882 171 Q HA 0.666 5.006 4.340 -0.001 0.000 0.315 171 Q C -1.335 174.724 176.000 0.098 0.000 1.004 171 Q CA -0.763 55.147 55.803 0.177 0.000 0.777 171 Q CB 3.138 32.029 28.738 0.255 0.000 1.506 171 Q HN 0.325 nan 8.270 nan 0.000 0.489 172 V N 1.264 121.201 119.914 0.038 0.000 2.686 172 V HA 0.149 4.269 4.120 -0.001 0.000 0.306 172 V C 0.987 177.049 176.094 -0.053 0.000 1.065 172 V CA -0.404 61.829 62.300 -0.112 0.000 0.894 172 V CB 1.781 33.547 31.823 -0.095 0.000 1.004 172 V HN 0.784 nan 8.190 nan 0.000 0.424 173 Q N 2.110 121.801 119.800 -0.182 0.000 2.112 173 Q HA -0.255 4.085 4.340 -0.001 0.000 0.206 173 Q C 1.587 177.592 176.000 0.008 0.000 0.987 173 Q CA 2.614 58.385 55.803 -0.055 0.000 0.858 173 Q CB 0.258 28.950 28.738 -0.077 0.000 0.905 173 Q HN 0.890 nan 8.270 nan 0.000 0.420 174 E N -0.098 120.089 120.200 -0.021 0.000 2.085 174 E HA -0.211 4.138 4.350 -0.001 0.000 0.194 174 E C 1.913 178.505 176.600 -0.014 0.000 0.994 174 E CA 1.329 57.722 56.400 -0.012 0.000 0.801 174 E CB -0.186 29.505 29.700 -0.016 0.000 0.743 174 E HN 0.242 nan 8.360 nan 0.000 0.453 175 R N 0.468 120.962 120.500 -0.011 0.000 2.075 175 R HA -0.135 4.204 4.340 -0.001 0.000 0.232 175 R C 2.279 178.552 176.300 -0.046 0.000 1.126 175 R CA 1.063 57.150 56.100 -0.022 0.000 0.963 175 R CB -0.337 29.963 30.300 0.001 0.000 0.858 175 R HN 0.221 nan 8.270 nan 0.000 0.435 176 L N 1.134 122.360 121.223 0.004 0.000 2.012 176 L HA -0.162 4.178 4.340 -0.001 0.000 0.210 176 L C 1.933 178.771 176.870 -0.053 0.000 1.073 176 L CA 2.265 57.106 54.840 0.002 0.000 0.748 176 L CB -0.861 41.266 42.059 0.112 0.000 0.891 176 L HN 0.183 nan 8.230 nan 0.000 0.431 177 T N -0.443 114.099 114.554 -0.020 0.000 2.652 177 T HA -0.262 4.088 4.350 -0.001 0.000 0.267 177 T C 1.890 176.544 174.700 -0.078 0.000 1.039 177 T CA 1.870 63.953 62.100 -0.028 0.000 1.153 177 T CB -0.306 68.562 68.868 0.001 0.000 0.863 177 T HN 0.361 nan 8.240 nan 0.000 0.428 178 K N 0.835 121.183 120.400 -0.088 0.000 2.032 178 K HA -0.167 4.153 4.320 -0.001 0.000 0.209 178 K C 2.512 178.998 176.600 -0.191 0.000 1.048 178 K CA 1.414 57.634 56.287 -0.112 0.000 0.927 178 K CB -0.135 32.313 32.500 -0.087 0.000 0.712 178 K HN 0.407 nan 8.250 nan 0.000 0.441 179 Q N 0.308 119.928 119.800 -0.301 0.000 2.096 179 Q HA -0.172 4.168 4.340 -0.001 0.000 0.204 179 Q C 2.190 177.849 176.000 -0.568 0.000 0.982 179 Q CA 1.785 57.233 55.803 -0.591 0.000 0.850 179 Q CB -0.151 27.942 28.738 -1.074 0.000 0.901 179 Q HN 0.405 nan 8.270 nan 0.000 0.422 180 I N 0.424 120.780 120.570 -0.358 0.000 2.179 180 I HA -0.275 3.895 4.170 -0.001 0.000 0.242 180 I C 2.445 178.488 176.117 -0.123 0.000 1.088 180 I CA 0.965 62.177 61.300 -0.147 0.000 1.357 180 I CB -0.431 37.535 38.000 -0.057 0.000 1.051 180 I HN 0.167 nan 8.210 nan 0.000 0.409 181 A N 0.411 123.151 122.820 -0.133 0.000 1.877 181 A HA -0.154 4.166 4.320 -0.001 0.000 0.216 181 A C 2.430 179.936 177.584 -0.130 0.000 1.186 181 A CA 1.741 53.699 52.037 -0.131 0.000 0.620 181 A CB -1.003 17.925 19.000 -0.119 0.000 0.822 181 A HN 0.237 nan 8.150 nan 0.000 0.443 182 V N -0.137 119.697 119.914 -0.133 0.000 2.407 182 V HA -0.250 3.869 4.120 -0.001 0.000 0.248 182 V C 3.031 179.074 176.094 -0.085 0.000 1.055 182 V CA 1.882 64.117 62.300 -0.107 0.000 1.049 182 V CB -1.200 30.556 31.823 -0.111 0.000 0.662 182 V HN 0.635 nan 8.190 nan 0.000 0.455 183 A N 0.241 123.012 122.820 -0.081 0.000 1.858 183 A HA -0.193 4.126 4.320 -0.001 0.000 0.216 183 A C 2.150 179.700 177.584 -0.057 0.000 1.190 183 A CA 2.070 54.098 52.037 -0.015 0.000 0.617 183 A CB -0.581 18.471 19.000 0.087 0.000 0.827 183 A HN 0.501 nan 8.150 nan 0.000 0.443 184 I N -0.617 119.894 120.570 -0.098 0.000 2.264 184 I HA -0.243 3.927 4.170 -0.001 0.000 0.248 184 I C 2.615 178.629 176.117 -0.171 0.000 1.111 184 I CA 1.715 62.914 61.300 -0.169 0.000 1.382 184 I CB -0.738 37.129 38.000 -0.221 0.000 1.060 184 I HN 0.260 nan 8.210 nan 0.000 0.418 185 T N 0.363 114.836 114.554 -0.135 0.000 2.643 185 T HA -0.178 4.172 4.350 -0.001 0.000 0.264 185 T C 1.742 176.395 174.700 -0.079 0.000 1.045 185 T CA 1.517 63.552 62.100 -0.109 0.000 1.155 185 T CB -0.233 68.581 68.868 -0.090 0.000 0.863 185 T HN 0.423 nan 8.240 nan 0.000 0.420 186 E N 0.832 120.995 120.200 -0.061 0.000 2.204 186 E HA -0.027 4.323 4.350 -0.001 0.000 0.195 186 E C 2.278 178.855 176.600 -0.037 0.000 0.990 186 E CA 0.826 57.203 56.400 -0.038 0.000 0.821 186 E CB -0.106 29.580 29.700 -0.023 0.000 0.750 186 E HN 0.460 nan 8.360 nan 0.000 0.477 187 A N 0.155 122.941 122.820 -0.056 0.000 2.021 187 A HA -0.001 4.319 4.320 -0.001 0.000 0.216 187 A C 1.759 179.304 177.584 -0.066 0.000 1.163 187 A CA 0.753 52.757 52.037 -0.055 0.000 0.676 187 A CB 0.274 19.235 19.000 -0.066 0.000 0.818 187 A HN 0.089 nan 8.150 nan 0.000 0.453 188 L N -2.484 118.681 121.223 -0.097 0.000 2.840 188 L HA 0.273 4.613 4.340 -0.001 0.000 0.249 188 L C 0.298 177.134 176.870 -0.056 0.000 1.119 188 L CA 0.429 55.213 54.840 -0.094 0.000 0.930 188 L CB -0.324 41.623 42.059 -0.186 0.000 1.295 188 L HN 0.375 nan 8.230 nan 0.000 0.534 189 Q N 0.417 120.186 119.800 -0.051 0.000 2.439 189 Q HA -0.163 4.176 4.340 -0.001 0.000 0.325 189 Q C -2.194 173.796 176.000 -0.017 0.000 1.372 189 Q CA 0.257 56.044 55.803 -0.027 0.000 0.909 189 Q CB -1.242 27.491 28.738 -0.007 0.000 1.167 189 Q HN 0.296 nan 8.270 nan 0.000 0.418 190 P HA 0.093 nan 4.420 nan 0.000 0.274 190 P C 0.231 177.555 177.300 0.040 0.000 1.256 190 P CA 0.487 63.603 63.100 0.026 0.000 0.795 190 P CB 0.954 32.675 31.700 0.036 0.000 1.038 191 A N 0.862 123.729 122.820 0.077 0.000 1.969 191 A HA 0.260 4.580 4.320 -0.001 0.000 0.218 191 A C 1.173 178.820 177.584 0.105 0.000 1.169 191 A CA 1.781 53.866 52.037 0.079 0.000 0.635 191 A CB -1.119 17.934 19.000 0.088 0.000 0.810 191 A HN 0.804 nan 8.150 nan 0.000 0.445 192 G N -3.082 105.795 108.800 0.129 0.000 2.523 192 G HA2 0.513 4.472 3.960 -0.001 0.000 0.291 192 G HA3 0.513 4.472 3.960 -0.001 0.000 0.291 192 G C -1.554 173.203 174.900 -0.237 0.000 1.450 192 G CA 0.239 45.401 45.100 0.104 0.000 0.790 192 G HN 1.218 nan 8.290 nan 0.000 0.496 193 V N -0.888 118.613 119.914 -0.688 0.000 3.077 193 V HA 0.952 5.072 4.120 -0.001 0.000 0.299 193 V C -0.461 174.864 176.094 -1.283 0.000 1.276 193 V CA 0.403 62.052 62.300 -1.085 0.000 0.993 193 V CB 2.084 33.630 31.823 -0.461 0.000 1.076 193 V HN 2.022 nan 8.190 nan 0.000 0.434 194 G N 3.347 111.313 108.800 -1.390 0.000 2.662 194 G HA2 0.677 4.637 3.960 -0.001 0.000 0.302 194 G HA3 0.677 4.637 3.960 -0.001 0.000 0.302 194 G C -1.822 172.874 174.900 -0.339 0.000 1.389 194 G CA -0.563 44.038 45.100 -0.831 0.000 0.998 194 G HN 1.096 nan 8.290 nan 0.000 0.502 195 V N 1.978 121.882 119.914 -0.016 0.000 2.569 195 V HA 0.538 4.658 4.120 -0.001 0.000 0.301 195 V C -0.540 175.675 176.094 0.201 0.000 1.044 195 V CA -0.677 61.694 62.300 0.118 0.000 0.874 195 V CB 1.725 33.554 31.823 0.010 0.000 1.002 195 V HN 0.622 nan 8.190 nan 0.000 0.424 196 V N 6.285 126.365 119.914 0.277 0.000 2.540 196 V HA 0.586 4.706 4.120 -0.001 0.000 0.302 196 V C -0.409 175.764 176.094 0.131 0.000 1.035 196 V CA -0.435 62.000 62.300 0.226 0.000 0.873 196 V CB 2.081 34.073 31.823 0.281 0.000 0.992 196 V HN 0.704 nan 8.190 nan 0.000 0.428 197 I N 3.703 124.326 120.570 0.087 0.000 2.465 197 I HA 0.519 4.689 4.170 -0.001 0.000 0.291 197 I C -0.376 175.779 176.117 0.064 0.000 1.014 197 I CA -0.445 60.875 61.300 0.034 0.000 1.093 197 I CB 2.202 40.231 38.000 0.048 0.000 1.267 197 I HN 0.638 nan 8.210 nan 0.000 0.431 198 E N 5.334 125.557 120.200 0.039 0.000 2.185 198 E HA 0.767 5.116 4.350 -0.001 0.000 0.261 198 E C -1.429 175.214 176.600 0.072 0.000 0.879 198 E CA -0.475 55.969 56.400 0.073 0.000 0.756 198 E CB 1.735 31.492 29.700 0.094 0.000 1.152 198 E HN 0.756 nan 8.360 nan 0.000 0.416 199 A N 2.970 125.867 122.820 0.127 0.000 2.594 199 A HA 0.669 4.989 4.320 -0.001 0.000 0.291 199 A C -0.891 176.818 177.584 0.209 0.000 1.105 199 A CA -0.724 51.410 52.037 0.161 0.000 0.694 199 A CB 2.143 21.296 19.000 0.255 0.000 1.291 199 A HN 0.468 nan 8.150 nan 0.000 0.410 200 T N 1.750 116.413 114.554 0.181 0.000 2.771 200 T HA 0.437 4.786 4.350 -0.001 0.000 0.281 200 T C -0.683 174.145 174.700 0.214 0.000 0.982 200 T CA -0.063 62.146 62.100 0.182 0.000 0.978 200 T CB 0.184 69.118 68.868 0.111 0.000 0.930 200 T HN 0.511 nan 8.240 nan 0.000 0.447 201 H N 4.717 123.829 119.070 0.070 0.000 2.640 201 H HA 0.152 4.707 4.556 -0.001 0.000 0.297 201 H C 0.945 176.298 175.328 0.042 0.000 1.073 201 H CA -0.783 55.307 56.048 0.070 0.000 1.305 201 H CB 1.095 30.837 29.762 -0.034 0.000 1.404 201 H HN 0.439 nan 8.280 nan 0.000 0.459 202 M N 2.019 121.694 119.600 0.126 0.000 2.267 202 M HA -0.146 4.334 4.480 -0.001 0.000 0.263 202 M C 2.366 178.685 176.300 0.031 0.000 1.063 202 M CA 0.870 56.210 55.300 0.066 0.000 1.090 202 M CB -1.033 31.594 32.600 0.045 0.000 1.392 202 M HN 0.636 nan 8.290 nan 0.000 0.422 203 C N -1.954 117.356 119.300 0.017 0.000 2.491 203 C HA 0.098 4.557 4.460 -0.001 0.000 0.277 203 C C 2.284 177.206 174.990 -0.113 0.000 1.455 203 C CA -0.043 58.902 59.018 -0.122 0.000 1.758 203 C CB -1.385 26.163 27.740 -0.321 0.000 1.745 203 C HN 0.502 nan 8.230 nan 0.000 0.558 204 M N -0.038 119.549 119.600 -0.021 0.000 2.421 204 M HA 0.124 4.604 4.480 -0.001 0.000 0.258 204 M C 1.761 178.058 176.300 -0.005 0.000 1.122 204 M CA 0.487 55.773 55.300 -0.022 0.000 1.078 204 M CB 0.547 33.138 32.600 -0.014 0.000 1.380 204 M HN 0.298 nan 8.290 nan 0.000 0.499 205 V N -0.183 119.738 119.914 0.011 0.000 2.581 205 V HA 0.011 4.130 4.120 -0.001 0.000 0.240 205 V C 1.902 177.999 176.094 0.006 0.000 1.054 205 V CA 1.074 63.382 62.300 0.014 0.000 1.076 205 V CB -0.053 31.788 31.823 0.029 0.000 0.748 205 V HN 0.410 nan 8.190 nan 0.000 0.474 206 M N 0.198 119.800 119.600 0.003 0.000 2.558 206 M HA 0.141 4.620 4.480 -0.001 0.000 0.255 206 M C 0.792 177.087 176.300 -0.007 0.000 1.113 206 M CA 0.871 56.172 55.300 0.001 0.000 1.097 206 M CB 0.087 32.690 32.600 0.006 0.000 1.426 206 M HN 0.450 nan 8.290 nan 0.000 0.488 207 R N -2.404 118.083 120.500 -0.021 0.000 2.907 207 R HA 0.711 5.051 4.340 -0.001 0.000 0.266 207 R C 0.452 176.732 176.300 -0.034 0.000 1.031 207 R CA -0.618 55.467 56.100 -0.025 0.000 0.904 207 R CB -0.208 30.073 30.300 -0.033 0.000 1.358 207 R HN 0.006 nan 8.270 nan 0.000 0.438 208 G N 0.065 108.849 108.800 -0.026 0.000 2.629 208 G HA2 -0.407 3.552 3.960 -0.001 0.000 0.313 208 G HA3 -0.407 3.552 3.960 -0.001 0.000 0.313 208 G C 1.054 175.948 174.900 -0.011 0.000 1.217 208 G CA 1.901 46.990 45.100 -0.018 0.000 0.994 208 G HN 1.388 nan 8.290 nan 0.000 0.549 209 V N -1.592 118.313 119.914 -0.014 0.000 2.759 209 V HA 0.101 4.220 4.120 -0.001 0.000 0.256 209 V C 1.295 177.384 176.094 -0.009 0.000 1.080 209 V CA 2.530 64.824 62.300 -0.010 0.000 1.101 209 V CB -1.059 30.756 31.823 -0.013 0.000 0.698 209 V HN 1.094 nan 8.190 nan 0.000 0.477 210 Q N 0.197 119.991 119.800 -0.011 0.000 2.447 210 Q HA -0.178 4.162 4.340 -0.001 0.000 0.348 210 Q C -0.588 175.411 176.000 -0.002 0.000 1.421 210 Q CA 0.626 56.425 55.803 -0.006 0.000 0.978 210 Q CB -0.954 27.783 28.738 -0.003 0.000 1.191 210 Q HN 0.669 nan 8.270 nan 0.000 0.371 211 K N 1.524 121.923 120.400 -0.002 0.000 2.354 211 K HA 0.372 4.692 4.320 -0.001 0.000 0.257 211 K C 0.206 176.810 176.600 0.007 0.000 1.062 211 K CA -0.305 55.982 56.287 0.000 0.000 0.971 211 K CB 0.627 33.124 32.500 -0.005 0.000 1.305 211 K HN 0.254 nan 8.250 nan 0.000 0.449 212 M N 1.521 121.126 119.600 0.009 0.000 2.157 212 M HA 0.040 4.519 4.480 -0.001 0.000 0.304 212 M C 1.077 177.386 176.300 0.015 0.000 1.171 212 M CA 0.509 55.817 55.300 0.014 0.000 1.157 212 M CB 0.191 32.798 32.600 0.013 0.000 1.403 212 M HN 0.585 nan 8.290 nan 0.000 0.473 213 N N -2.075 116.637 118.700 0.020 0.000 2.885 213 N HA -0.184 4.556 4.740 -0.001 0.000 0.215 213 N C 0.169 175.692 175.510 0.021 0.000 0.893 213 N CA 1.294 54.356 53.050 0.019 0.000 1.147 213 N CB -1.287 37.208 38.487 0.013 0.000 0.967 213 N HN 0.722 nan 8.380 nan 0.000 0.601 214 S N 1.615 117.327 115.700 0.019 0.000 2.537 214 S HA 0.299 4.769 4.470 -0.001 0.000 0.286 214 S C 0.061 174.679 174.600 0.030 0.000 1.299 214 S CA 0.291 58.500 58.200 0.015 0.000 1.067 214 S CB 0.510 63.712 63.200 0.004 0.000 0.864 214 S HN 0.162 nan 8.310 nan 0.000 0.494 215 K N 2.584 122.999 120.400 0.026 0.000 2.435 215 K HA 0.431 4.750 4.320 -0.001 0.000 0.251 215 K C -1.138 175.477 176.600 0.026 0.000 0.954 215 K CA -0.834 55.482 56.287 0.048 0.000 0.820 215 K CB 2.145 34.678 32.500 0.054 0.000 1.292 215 K HN 0.475 nan 8.250 nan 0.000 0.436 216 T N 1.430 116.013 114.554 0.049 0.000 2.770 216 T HA 0.358 4.708 4.350 -0.001 0.000 0.283 216 T C -0.710 174.020 174.700 0.049 0.000 0.988 216 T CA -0.600 61.501 62.100 0.002 0.000 0.957 216 T CB 1.106 69.915 68.868 -0.098 0.000 0.930 216 T HN 0.150 nan 8.240 nan 0.000 0.443 217 V N 4.288 124.221 119.914 0.031 0.000 2.448 217 V HA 0.652 4.771 4.120 -0.001 0.000 0.295 217 V C 0.291 176.410 176.094 0.042 0.000 1.025 217 V CA -0.892 61.438 62.300 0.051 0.000 0.859 217 V CB 1.800 33.654 31.823 0.051 0.000 0.988 217 V HN 1.068 nan 8.190 nan 0.000 0.431 218 T N 0.753 115.340 114.554 0.055 0.000 2.841 218 T HA 0.699 5.049 4.350 -0.001 0.000 0.283 218 T C -0.416 174.326 174.700 0.069 0.000 1.000 218 T CA -0.738 61.390 62.100 0.047 0.000 0.977 218 T CB 1.721 70.610 68.868 0.036 0.000 0.979 218 T HN 0.590 nan 8.240 nan 0.000 0.446 219 S N 1.550 117.290 115.700 0.068 0.000 2.594 219 S HA 0.613 5.083 4.470 -0.001 0.000 0.296 219 S C -0.875 173.771 174.600 0.076 0.000 1.124 219 S CA -0.528 57.732 58.200 0.099 0.000 1.011 219 S CB 1.187 64.458 63.200 0.120 0.000 1.016 219 S HN 0.808 nan 8.310 nan 0.000 0.485 220 T N 6.432 121.027 114.554 0.069 0.000 2.786 220 T HA 0.497 4.846 4.350 -0.001 0.000 0.283 220 T C -0.712 173.996 174.700 0.014 0.000 0.992 220 T CA -0.577 61.538 62.100 0.025 0.000 0.954 220 T CB 0.810 69.668 68.868 -0.017 0.000 0.934 220 T HN 0.543 nan 8.240 nan 0.000 0.440 221 M N 4.964 124.582 119.600 0.030 0.000 2.125 221 M HA 0.502 4.981 4.480 -0.001 0.000 0.321 221 M C -0.974 175.338 176.300 0.020 0.000 0.983 221 M CA -0.458 54.872 55.300 0.050 0.000 0.934 221 M CB 1.125 33.803 32.600 0.132 0.000 1.542 221 M HN 0.413 nan 8.290 nan 0.000 0.424 222 L N 1.218 122.421 121.223 -0.034 0.000 2.341 222 L HA 0.921 5.260 4.340 -0.001 0.000 0.267 222 L C 1.045 177.931 176.870 0.027 0.000 1.009 222 L CA -0.631 54.193 54.840 -0.026 0.000 0.819 222 L CB 1.914 43.922 42.059 -0.084 0.000 1.323 222 L HN 0.914 nan 8.230 nan 0.000 0.425 223 G N 0.943 109.765 108.800 0.037 0.000 2.574 223 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.286 223 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.286 223 G C 0.903 175.869 174.900 0.111 0.000 1.212 223 G CA 0.643 45.781 45.100 0.064 0.000 0.979 223 G HN 0.949 nan 8.290 nan 0.000 0.557 224 V N -2.520 117.479 119.914 0.141 0.000 2.568 224 V HA -0.044 4.076 4.120 -0.001 0.000 0.253 224 V C 2.542 178.709 176.094 0.122 0.000 1.072 224 V CA 2.970 65.337 62.300 0.111 0.000 1.084 224 V CB -0.966 30.908 31.823 0.085 0.000 0.676 224 V HN 0.657 nan 8.190 nan 0.000 0.469 225 F N 0.868 120.793 119.950 -0.042 0.000 2.269 225 F HA 0.011 4.538 4.527 -0.001 0.000 0.301 225 F C 2.719 178.508 175.800 -0.018 0.000 1.082 225 F CA 2.075 60.044 58.000 -0.052 0.000 1.360 225 F CB -0.404 38.521 39.000 -0.125 0.000 1.041 225 F HN 0.122 nan 8.300 nan 0.000 0.512 226 R N -0.107 120.491 120.500 0.163 0.000 2.128 226 R HA -0.026 4.314 4.340 -0.001 0.000 0.211 226 R C 2.066 178.399 176.300 0.055 0.000 1.067 226 R CA 0.648 56.804 56.100 0.094 0.000 1.010 226 R CB 0.092 30.435 30.300 0.071 0.000 0.922 226 R HN 0.043 nan 8.270 nan 0.000 0.457 227 E N 0.850 121.079 120.200 0.047 0.000 2.028 227 E HA -0.104 4.246 4.350 -0.001 0.000 0.190 227 E C -0.000 176.606 176.600 0.010 0.000 0.984 227 E CA 0.715 57.130 56.400 0.026 0.000 0.800 227 E CB -0.267 29.448 29.700 0.025 0.000 0.758 227 E HN 0.225 nan 8.360 nan 0.000 0.448 228 D N 1.487 121.886 120.400 -0.003 0.000 2.316 228 D HA 0.036 4.676 4.640 -0.001 0.000 0.245 228 D C -1.520 174.758 176.300 -0.037 0.000 1.171 228 D CA -2.114 51.871 54.000 -0.026 0.000 0.856 228 D CB 1.539 42.311 40.800 -0.046 0.000 1.090 228 D HN -0.140 nan 8.370 nan 0.000 0.476 229 P HA -0.151 nan 4.420 nan 0.000 0.218 229 P C 0.900 178.177 177.300 -0.039 0.000 1.149 229 P CA 0.991 64.078 63.100 -0.022 0.000 0.817 229 P CB 0.597 32.289 31.700 -0.013 0.000 0.785 230 K N -0.468 119.903 120.400 -0.049 0.000 2.057 230 K HA -0.057 4.262 4.320 -0.001 0.000 0.206 230 K C 2.298 178.840 176.600 -0.097 0.000 1.050 230 K CA 1.722 57.973 56.287 -0.059 0.000 0.935 230 K CB -0.885 31.583 32.500 -0.054 0.000 0.715 230 K HN 0.121 nan 8.250 nan 0.000 0.439 231 T N 1.063 115.531 114.554 -0.143 0.000 2.622 231 T HA -0.176 4.174 4.350 -0.001 0.000 0.266 231 T C 1.904 176.420 174.700 -0.307 0.000 1.047 231 T CA 1.270 63.202 62.100 -0.281 0.000 1.159 231 T CB -0.171 68.480 68.868 -0.361 0.000 0.863 231 T HN 0.252 nan 8.240 nan 0.000 0.422 232 R N 0.735 121.123 120.500 -0.186 0.000 2.081 232 R HA -0.095 4.245 4.340 -0.001 0.000 0.235 232 R C 2.520 178.841 176.300 0.034 0.000 1.131 232 R CA 1.476 57.553 56.100 -0.037 0.000 0.960 232 R CB -0.170 30.154 30.300 0.040 0.000 0.856 232 R HN 0.452 nan 8.270 nan 0.000 0.436 233 E N 0.329 120.523 120.200 -0.011 0.000 2.150 233 E HA -0.239 4.110 4.350 -0.001 0.000 0.193 233 E C 1.723 178.312 176.600 -0.017 0.000 0.985 233 E CA 1.236 57.631 56.400 -0.008 0.000 0.814 233 E CB 0.076 29.764 29.700 -0.021 0.000 0.752 233 E HN 0.435 nan 8.360 nan 0.000 0.466 234 E N -0.256 119.924 120.200 -0.032 0.000 2.028 234 E HA -0.202 4.148 4.350 -0.001 0.000 0.191 234 E C 2.022 178.635 176.600 0.022 0.000 0.988 234 E CA 1.044 57.427 56.400 -0.029 0.000 0.799 234 E CB -0.344 29.319 29.700 -0.062 0.000 0.755 234 E HN 0.234 nan 8.360 nan 0.000 0.447 235 F N 1.176 121.053 119.950 -0.122 0.000 2.095 235 F HA -0.207 4.320 4.527 -0.000 0.000 0.298 235 F C 1.891 177.692 175.800 0.001 0.000 1.104 235 F CA 1.073 59.058 58.000 -0.025 0.000 1.232 235 F CB -0.381 38.652 39.000 0.056 0.000 0.987 235 F HN 0.109 nan 8.300 nan 0.000 0.475 236 L N 0.259 121.413 121.223 -0.115 0.000 2.191 236 L HA -0.172 4.168 4.340 -0.001 0.000 0.212 236 L C 2.388 179.130 176.870 -0.213 0.000 1.103 236 L CA 2.090 56.793 54.840 -0.228 0.000 0.769 236 L CB -1.638 40.389 42.059 -0.055 0.000 0.908 236 L HN 0.229 nan 8.230 nan 0.000 0.438 237 T N -1.378 113.093 114.554 -0.138 0.000 2.852 237 T HA -0.036 4.314 4.350 -0.001 0.000 0.256 237 T C 1.734 176.353 174.700 -0.136 0.000 1.038 237 T CA 0.337 62.368 62.100 -0.115 0.000 1.141 237 T CB -0.086 68.739 68.868 -0.071 0.000 0.869 237 T HN 0.021 nan 8.240 nan 0.000 0.439 238 L N 1.778 122.925 121.223 -0.127 0.000 2.353 238 L HA 0.125 4.464 4.340 -0.001 0.000 0.220 238 L C 2.021 178.788 176.870 -0.172 0.000 1.133 238 L CA 1.125 55.901 54.840 -0.107 0.000 0.798 238 L CB -0.882 41.154 42.059 -0.038 0.000 0.922 238 L HN 0.474 nan 8.230 nan 0.000 0.445 239 I N -4.505 115.875 120.570 -0.315 0.000 3.883 239 I HA 0.119 4.288 4.170 -0.001 0.000 0.326 239 I C 1.284 177.158 176.117 -0.406 0.000 1.283 239 I CA -0.208 60.838 61.300 -0.423 0.000 1.161 239 I CB -0.102 37.472 38.000 -0.710 0.000 1.012 239 I HN -0.084 nan 8.210 nan 0.000 0.421 240 R N 2.214 122.551 120.500 -0.273 0.000 2.637 240 R HA 0.273 4.612 4.340 -0.001 0.000 0.269 240 R C 0.904 177.123 176.300 -0.135 0.000 1.089 240 R CA 0.677 56.658 56.100 -0.198 0.000 1.177 240 R CB 0.786 31.001 30.300 -0.142 0.000 1.091 240 R HN 0.601 nan 8.270 nan 0.000 0.540 241 S N 0.000 115.642 115.700 -0.097 0.000 2.498 241 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 241 S CA 0.000 58.166 58.200 -0.057 0.000 1.107 241 S CB 0.000 63.174 63.200 -0.044 0.000 0.593 241 S HN 0.000 nan 8.310 nan 0.000 0.517