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 2z58_1_A DATA FIRST_RESID 81 DATA SEQUENCE QPAQTIPWGI ERVKAPSVWS ITDGSVSVIQ VAVLDTGVDY DHPDLAANIA DATA SEQUENCE WcVSTLRGKV STKLRDcADQ NGHGTHVIGT IAALNNDIGV VGVAPGVQIY DATA SEQUENCE SVRVLDARGS GSYSDIAIGI EQAILGPDGV ADKDGDGIIA GDPDDDAAEV DATA SEQUENCE ISMSLGGPAD DSYLYDMIIQ AYNAGIVIVA ASGNEGAPSP SYPAAYPEVI DATA SEQUENCE AVGAIDSNDN IASFSNRQPE VSAPGVDILS TYPDDSYETL MGTAMATPHV DATA SEQUENCE SGVVALIQAA YYQKYGKILP VGTFDDISKN TVRGILHITA DDLGPTGWDA DATA SEQUENCE DYGYGVVRAA LAVQAALG 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 81 Q HA 0.000 nan 4.340 nan 0.000 0.214 81 Q C 0.000 176.032 176.000 0.053 0.000 1.003 81 Q CA 0.000 55.863 55.803 0.100 0.000 1.022 81 Q CB 0.000 28.796 28.738 0.097 0.000 1.108 82 P HA 0.607 nan 4.420 nan 0.000 0.279 82 P C -0.715 176.544 177.300 -0.068 0.000 1.252 82 P CA -0.538 62.536 63.100 -0.042 0.000 0.811 82 P CB 0.553 32.195 31.700 -0.096 0.000 1.035 83 A N 1.246 124.035 122.820 -0.052 0.000 2.520 83 A HA 0.040 4.358 4.320 -0.004 0.000 0.235 83 A C 0.551 178.091 177.584 -0.074 0.000 1.065 83 A CA -0.159 51.852 52.037 -0.043 0.000 0.764 83 A CB -0.388 18.597 19.000 -0.024 0.000 1.002 83 A HN 0.687 nan 8.150 nan 0.000 0.502 84 Q N 0.512 120.281 119.800 -0.053 0.000 2.337 84 Q HA 0.319 4.657 4.340 -0.004 0.000 0.270 84 Q C -0.015 175.961 176.000 -0.041 0.000 1.002 84 Q CA 0.475 56.242 55.803 -0.060 0.000 0.888 84 Q CB 0.468 29.190 28.738 -0.026 0.000 1.222 84 Q HN 0.775 nan 8.270 nan 0.000 0.400 85 T N 3.651 118.174 114.554 -0.052 0.000 2.908 85 T HA 0.539 4.887 4.350 -0.004 0.000 0.290 85 T C -0.640 174.073 174.700 0.021 0.000 1.034 85 T CA -0.733 61.361 62.100 -0.009 0.000 1.010 85 T CB 0.711 69.570 68.868 -0.015 0.000 1.068 85 T HN 0.568 nan 8.240 nan 0.000 0.481 86 I N 5.210 125.815 120.570 0.059 0.000 2.291 86 I HA 0.302 4.470 4.170 -0.004 0.000 0.290 86 I C -1.979 174.189 176.117 0.085 0.000 1.050 86 I CA -2.191 59.164 61.300 0.091 0.000 1.245 86 I CB 1.397 39.471 38.000 0.123 0.000 1.405 86 I HN 0.471 nan 8.210 nan 0.000 0.478 87 P HA -0.084 nan 4.420 nan 0.000 0.268 87 P C 0.922 178.265 177.300 0.071 0.000 1.208 87 P CA -0.258 62.879 63.100 0.062 0.000 0.777 87 P CB 0.348 32.046 31.700 -0.005 0.000 0.875 88 W N 2.059 123.403 121.300 0.073 0.000 2.350 88 W HA -0.119 4.540 4.660 -0.003 0.000 0.289 88 W C 1.266 177.827 176.519 0.071 0.000 1.215 88 W CA 1.333 58.712 57.345 0.057 0.000 1.236 88 W CB -2.065 27.419 29.460 0.041 0.000 1.130 88 W HN 0.401 nan 8.180 nan 0.000 0.541 89 G N 2.173 110.466 108.800 -0.844 0.000 2.422 89 G HA2 -0.217 3.741 3.960 -0.004 0.000 0.218 89 G HA3 -0.217 3.741 3.960 -0.004 0.000 0.218 89 G C 1.473 176.279 174.900 -0.156 0.000 1.146 89 G CA 1.495 46.099 45.100 -0.827 0.000 0.769 89 G HN 0.133 nan 8.290 nan 0.000 0.547 90 I N 1.207 121.775 120.570 -0.002 0.000 2.252 90 I HA -0.065 4.102 4.170 -0.004 0.000 0.245 90 I C 2.583 178.722 176.117 0.036 0.000 1.102 90 I CA 0.787 62.133 61.300 0.078 0.000 1.385 90 I CB -1.006 37.057 38.000 0.105 0.000 1.064 90 I HN 0.206 nan 8.210 nan 0.000 0.414 91 E N 0.625 120.847 120.200 0.036 0.000 2.051 91 E HA -0.248 4.100 4.350 -0.004 0.000 0.192 91 E C 2.258 178.880 176.600 0.036 0.000 0.991 91 E CA 1.015 57.434 56.400 0.032 0.000 0.799 91 E CB -0.333 29.420 29.700 0.088 0.000 0.748 91 E HN 0.267 nan 8.360 nan 0.000 0.449 92 R N 1.359 121.902 120.500 0.072 0.000 2.081 92 R HA -0.115 4.223 4.340 -0.004 0.000 0.235 92 R C 2.221 178.536 176.300 0.026 0.000 1.131 92 R CA 1.413 57.566 56.100 0.089 0.000 0.960 92 R CB -0.669 29.724 30.300 0.153 0.000 0.856 92 R HN 0.212 nan 8.270 nan 0.000 0.436 93 V N -1.454 118.462 119.914 0.004 0.000 3.646 93 V HA 0.232 4.350 4.120 -0.004 0.000 0.277 93 V C -0.255 175.837 176.094 -0.004 0.000 1.274 93 V CA -0.058 62.250 62.300 0.014 0.000 1.164 93 V CB -0.597 31.258 31.823 0.053 0.000 0.926 93 V HN 0.256 nan 8.190 nan 0.000 0.442 94 K N -0.376 120.003 120.400 -0.035 0.000 3.096 94 K HA -0.231 4.087 4.320 -0.004 0.000 0.266 94 K C 0.962 177.473 176.600 -0.148 0.000 1.043 94 K CA 0.962 57.198 56.287 -0.084 0.000 0.758 94 K CB -2.209 30.257 32.500 -0.056 0.000 1.260 94 K HN 0.875 nan 8.250 nan 0.000 0.481 95 A N -0.085 122.622 122.820 -0.188 0.000 1.903 95 A HA 0.067 4.385 4.320 -0.004 0.000 0.213 95 A C -0.581 176.437 177.584 -0.943 0.000 1.185 95 A CA 0.748 52.604 52.037 -0.302 0.000 0.628 95 A CB -0.457 18.554 19.000 0.018 0.000 0.830 95 A HN 0.267 nan 8.150 nan 0.000 0.446 96 P HA -0.158 nan 4.420 nan 0.000 0.218 96 P C 1.634 178.365 177.300 -0.948 0.000 1.148 96 P CA 1.969 64.067 63.100 -1.670 0.000 0.822 96 P CB -0.114 31.099 31.700 -0.811 0.000 0.784 97 S N -2.056 113.324 115.700 -0.534 0.000 2.562 97 S HA -0.003 4.465 4.470 -0.004 0.000 0.221 97 S C 1.638 176.099 174.600 -0.232 0.000 0.975 97 S CA 0.365 58.391 58.200 -0.290 0.000 0.918 97 S CB -1.184 61.909 63.200 -0.180 0.000 0.772 97 S HN -0.050 nan 8.310 nan 0.000 0.531 98 V N -0.008 119.712 119.914 -0.322 0.000 3.052 98 V HA 0.055 4.172 4.120 -0.004 0.000 0.254 98 V C 1.985 178.109 176.094 0.049 0.000 1.100 98 V CA 0.544 62.777 62.300 -0.112 0.000 1.112 98 V CB -0.842 30.950 31.823 -0.052 0.000 0.738 98 V HN 0.605 nan 8.190 nan 0.000 0.469 99 W N 1.087 122.390 121.300 0.005 0.000 2.392 99 W HA -0.136 4.522 4.660 -0.003 0.000 0.279 99 W C 2.783 179.303 176.519 0.002 0.000 1.225 99 W CA 1.285 58.632 57.345 0.003 0.000 1.233 99 W CB -1.584 27.877 29.460 0.001 0.000 1.122 99 W HN 0.528 nan 8.180 nan 0.000 0.561 100 S N 0.082 115.887 115.700 0.175 0.000 2.382 100 S HA -0.177 4.290 4.470 -0.004 0.000 0.228 100 S C 1.800 176.449 174.600 0.081 0.000 1.027 100 S CA 1.329 59.593 58.200 0.106 0.000 0.991 100 S CB -0.858 62.376 63.200 0.057 0.000 0.823 100 S HN 0.228 nan 8.310 nan 0.000 0.469 101 I N 0.680 121.295 120.570 0.075 0.000 2.141 101 I HA 0.050 4.218 4.170 -0.004 0.000 0.236 101 I C 1.395 177.556 176.117 0.073 0.000 1.071 101 I CA 1.125 62.458 61.300 0.056 0.000 1.345 101 I CB -0.224 37.802 38.000 0.043 0.000 1.066 101 I HN 0.350 nan 8.210 nan 0.000 0.406 102 T N -0.316 114.305 114.554 0.112 0.000 2.932 102 T HA 0.172 4.519 4.350 -0.004 0.000 0.318 102 T C -0.964 173.840 174.700 0.174 0.000 1.265 102 T CA -0.730 61.438 62.100 0.112 0.000 1.036 102 T CB 1.434 70.354 68.868 0.087 0.000 1.209 102 T HN 0.347 nan 8.240 nan 0.000 0.484 103 D N 1.191 121.648 120.400 0.095 0.000 2.368 103 D HA 0.283 4.921 4.640 -0.004 0.000 0.218 103 D C 1.419 177.708 176.300 -0.019 0.000 1.112 103 D CA 0.624 54.630 54.000 0.010 0.000 0.834 103 D CB -0.168 40.535 40.800 -0.160 0.000 0.953 103 D HN 1.129 nan 8.370 nan 0.000 0.505 104 G N 0.726 109.541 108.800 0.025 0.000 2.175 104 G HA2 -0.316 3.642 3.960 -0.004 0.000 0.244 104 G HA3 -0.316 3.642 3.960 -0.004 0.000 0.244 104 G C 0.696 175.585 174.900 -0.017 0.000 0.982 104 G CA 0.359 45.463 45.100 0.007 0.000 0.641 104 G HN 0.736 nan 8.290 nan 0.000 0.527 105 S N -0.036 115.652 115.700 -0.020 0.000 3.227 105 S HA 0.535 5.003 4.470 -0.004 0.000 0.249 105 S C 0.424 175.017 174.600 -0.012 0.000 1.322 105 S CA 0.136 58.321 58.200 -0.025 0.000 1.253 105 S CB 0.678 63.861 63.200 -0.029 0.000 1.076 105 S HN 0.796 nan 8.310 nan 0.000 0.471 106 V N 3.081 122.987 119.914 -0.013 0.000 2.407 106 V HA 0.224 4.342 4.120 -0.004 0.000 0.278 106 V C 1.573 177.629 176.094 -0.063 0.000 1.037 106 V CA -0.008 62.288 62.300 -0.006 0.000 0.900 106 V CB 1.107 32.949 31.823 0.031 0.000 0.983 106 V HN 0.782 nan 8.190 nan 0.000 0.459 107 S N 4.058 119.725 115.700 -0.055 0.000 2.442 107 S HA -0.127 4.341 4.470 -0.004 0.000 0.236 107 S C 1.614 176.134 174.600 -0.133 0.000 1.007 107 S CA 1.600 59.756 58.200 -0.074 0.000 0.965 107 S CB -0.130 63.047 63.200 -0.038 0.000 0.773 107 S HN 0.610 nan 8.310 nan 0.000 0.504 108 V N 0.960 120.728 119.914 -0.244 0.000 3.306 108 V HA 0.267 4.385 4.120 -0.004 0.000 0.264 108 V C 0.209 176.138 176.094 -0.274 0.000 1.149 108 V CA 0.420 62.527 62.300 -0.323 0.000 1.143 108 V CB -0.394 31.035 31.823 -0.657 0.000 0.767 108 V HN 0.422 nan 8.190 nan 0.000 0.476 109 I N 1.533 121.963 120.570 -0.233 0.000 2.331 109 I HA 0.496 4.664 4.170 -0.004 0.000 0.292 109 I C -0.230 175.771 176.117 -0.193 0.000 0.998 109 I CA 0.007 61.195 61.300 -0.187 0.000 1.267 109 I CB 0.948 38.871 38.000 -0.127 0.000 1.386 109 I HN 0.337 nan 8.210 nan 0.000 0.476 110 Q N 4.377 124.025 119.800 -0.253 0.000 2.397 110 Q HA 0.625 4.963 4.340 -0.004 0.000 0.275 110 Q C -0.991 174.834 176.000 -0.291 0.000 1.090 110 Q CA -0.617 54.956 55.803 -0.384 0.000 0.809 110 Q CB 3.106 31.318 28.738 -0.876 0.000 1.362 110 Q HN 0.378 nan 8.270 nan 0.000 0.431 111 V N 1.244 121.022 119.914 -0.226 0.000 2.384 111 V HA 0.796 4.913 4.120 -0.004 0.000 0.287 111 V C -0.647 175.410 176.094 -0.062 0.000 1.020 111 V CA -0.840 61.395 62.300 -0.108 0.000 0.850 111 V CB 1.430 33.222 31.823 -0.052 0.000 0.987 111 V HN 0.848 nan 8.190 nan 0.000 0.436 112 A N 5.125 127.955 122.820 0.016 0.000 2.274 112 A HA 0.749 5.066 4.320 -0.004 0.000 0.309 112 A C -0.525 177.116 177.584 0.093 0.000 1.226 112 A CA -0.401 51.714 52.037 0.130 0.000 0.853 112 A CB 0.869 19.994 19.000 0.209 0.000 1.146 112 A HN 0.684 nan 8.150 nan 0.000 0.518 113 V N 4.304 124.273 119.914 0.091 0.000 2.334 113 V HA 0.275 4.393 4.120 -0.004 0.000 0.281 113 V C -0.765 175.365 176.094 0.060 0.000 1.016 113 V CA -0.300 62.039 62.300 0.065 0.000 0.832 113 V CB 0.959 32.810 31.823 0.046 0.000 0.999 113 V HN 0.708 nan 8.190 nan 0.000 0.439 114 L N 5.596 126.857 121.223 0.063 0.000 2.272 114 L HA 0.638 4.976 4.340 -0.004 0.000 0.284 114 L C 0.099 177.007 176.870 0.063 0.000 1.045 114 L CA 0.846 55.717 54.840 0.052 0.000 0.842 114 L CB 0.527 42.618 42.059 0.054 0.000 1.224 114 L HN 0.723 nan 8.230 nan 0.000 0.430 115 D N -0.260 120.175 120.400 0.058 0.000 3.557 115 D HA 0.122 4.760 4.640 -0.004 0.000 0.331 115 D C 0.558 176.896 176.300 0.065 0.000 1.442 115 D CA 0.361 54.416 54.000 0.092 0.000 0.971 115 D CB 1.609 42.489 40.800 0.134 0.000 1.423 115 D HN 0.313 nan 8.370 nan 0.000 0.604 116 T N -1.073 113.534 114.554 0.088 0.000 3.148 116 T HA 0.470 4.817 4.350 -0.004 0.000 0.253 116 T C 1.026 175.740 174.700 0.022 0.000 1.134 116 T CA 1.116 63.244 62.100 0.046 0.000 1.051 116 T CB -0.069 68.831 68.868 0.053 0.000 0.959 116 T HN 0.826 nan 8.240 nan 0.000 0.525 117 G N -0.094 108.719 108.800 0.021 0.000 2.447 117 G HA2 0.174 4.132 3.960 -0.004 0.000 0.220 117 G HA3 0.174 4.132 3.960 -0.004 0.000 0.220 117 G C -1.166 173.744 174.900 0.017 0.000 1.261 117 G CA -0.453 44.653 45.100 0.009 0.000 1.000 117 G HN 1.057 nan 8.290 nan 0.000 0.515 118 V N -0.189 119.744 119.914 0.032 0.000 3.012 118 V HA 0.616 4.733 4.120 -0.004 0.000 0.307 118 V C -1.025 175.088 176.094 0.031 0.000 1.166 118 V CA -0.005 62.313 62.300 0.030 0.000 0.974 118 V CB 1.983 33.836 31.823 0.050 0.000 1.040 118 V HN 1.128 nan 8.190 nan 0.000 0.428 119 D N 4.269 124.649 120.400 -0.033 0.000 2.489 119 D HA 0.057 4.695 4.640 -0.004 0.000 0.237 119 D C 0.941 177.182 176.300 -0.098 0.000 1.212 119 D CA 0.200 54.131 54.000 -0.115 0.000 1.058 119 D CB 0.048 40.820 40.800 -0.047 0.000 1.098 119 D HN 0.651 nan 8.370 nan 0.000 0.509 120 Y N 0.924 121.226 120.300 0.004 0.000 2.574 120 Y HA -0.030 4.518 4.550 -0.003 0.000 0.294 120 Y C 1.277 177.192 175.900 0.026 0.000 1.142 120 Y CA 0.765 58.872 58.100 0.012 0.000 1.314 120 Y CB -0.172 38.289 38.460 0.001 0.000 0.991 120 Y HN 0.152 nan 8.280 nan 0.000 0.555 121 D N -1.062 119.243 120.400 -0.159 0.000 2.398 121 D HA -0.028 4.610 4.640 -0.004 0.000 0.210 121 D C -0.144 176.134 176.300 -0.036 0.000 1.094 121 D CA -0.413 53.560 54.000 -0.046 0.000 0.839 121 D CB -1.273 39.444 40.800 -0.138 0.000 0.963 121 D HN 0.537 nan 8.370 nan 0.000 0.506 122 H N 2.123 121.121 119.070 -0.120 0.000 3.214 122 H HA -0.021 4.532 4.556 -0.004 0.000 0.291 122 H C -1.204 174.096 175.328 -0.047 0.000 0.926 122 H CA -0.577 55.410 56.048 -0.103 0.000 1.409 122 H CB 1.080 30.770 29.762 -0.121 0.000 1.406 122 H HN -0.099 nan 8.280 nan 0.000 0.561 123 P HA -0.169 nan 4.420 nan 0.000 0.218 123 P C 0.780 178.198 177.300 0.197 0.000 1.148 123 P CA 1.222 64.389 63.100 0.111 0.000 0.822 123 P CB 0.335 32.069 31.700 0.055 0.000 0.784 124 D N -1.650 118.979 120.400 0.381 0.000 2.349 124 D HA 0.087 4.725 4.640 -0.004 0.000 0.224 124 D C 1.523 177.839 176.300 0.027 0.000 1.029 124 D CA 0.454 54.565 54.000 0.185 0.000 0.879 124 D CB -0.115 40.815 40.800 0.217 0.000 0.906 124 D HN 0.170 nan 8.370 nan 0.000 0.528 125 L N -1.505 119.746 121.223 0.047 0.000 2.885 125 L HA 0.316 4.654 4.340 -0.004 0.000 0.251 125 L C 2.204 179.096 176.870 0.036 0.000 1.071 125 L CA 0.337 55.172 54.840 -0.009 0.000 0.956 125 L CB -0.239 41.784 42.059 -0.060 0.000 1.483 125 L HN -0.142 nan 8.230 nan 0.000 0.525 126 A N 1.171 124.035 122.820 0.074 0.000 1.903 126 A HA -0.270 4.048 4.320 -0.004 0.000 0.219 126 A C 2.380 180.004 177.584 0.066 0.000 1.191 126 A CA 2.329 54.417 52.037 0.086 0.000 0.638 126 A CB -0.680 18.375 19.000 0.093 0.000 0.823 126 A HN 0.383 nan 8.150 nan 0.000 0.451 127 A N -0.603 122.244 122.820 0.045 0.000 2.070 127 A HA -0.141 4.177 4.320 -0.004 0.000 0.220 127 A C 1.674 179.273 177.584 0.025 0.000 1.159 127 A CA 1.653 53.709 52.037 0.031 0.000 0.656 127 A CB -0.446 18.563 19.000 0.015 0.000 0.800 127 A HN 0.555 nan 8.150 nan 0.000 0.453 128 N N -0.463 118.249 118.700 0.021 0.000 2.280 128 N HA 0.168 4.906 4.740 -0.004 0.000 0.192 128 N C -0.069 175.472 175.510 0.051 0.000 1.109 128 N CA 0.154 53.214 53.050 0.016 0.000 0.855 128 N CB 0.139 38.617 38.487 -0.015 0.000 0.974 128 N HN 0.463 nan 8.380 nan 0.000 0.482 129 I N 1.300 121.915 120.570 0.074 0.000 2.347 129 I HA 0.097 4.265 4.170 -0.004 0.000 0.294 129 I C 1.184 177.387 176.117 0.142 0.000 1.090 129 I CA -0.324 61.043 61.300 0.112 0.000 1.314 129 I CB 1.048 39.117 38.000 0.115 0.000 1.423 129 I HN -0.022 nan 8.210 nan 0.000 0.503 130 A N 6.629 129.576 122.820 0.212 0.000 2.030 130 A HA 0.028 4.346 4.320 -0.004 0.000 0.215 130 A C 0.226 178.014 177.584 0.339 0.000 1.164 130 A CA 0.507 52.699 52.037 0.260 0.000 0.697 130 A CB 0.234 19.421 19.000 0.313 0.000 0.827 130 A HN 0.724 nan 8.150 nan 0.000 0.457 131 W N -1.802 119.554 121.300 0.094 0.000 3.425 131 W HA 0.508 5.165 4.660 -0.005 0.000 0.318 131 W C -1.823 174.672 176.519 -0.039 0.000 1.201 131 W CA -1.547 55.751 57.345 -0.078 0.000 1.212 131 W CB 1.129 30.343 29.460 -0.411 0.000 1.355 131 W HN 0.042 nan 8.180 nan 0.000 0.515 132 c N 7.823 126.296 118.600 -0.211 0.000 2.344 132 c HA 0.837 5.404 4.570 -0.004 0.000 0.326 132 c C -1.364 172.416 174.090 -0.517 0.000 1.201 132 c CA -0.459 55.699 56.329 -0.285 0.000 1.410 132 c CB -0.167 42.260 42.510 -0.137 0.000 2.070 132 c HN 0.557 nan 8.230 nan 0.000 0.445 133 V N 5.089 124.635 119.914 -0.613 0.000 3.078 133 V HA 0.901 5.018 4.120 -0.004 0.000 0.311 133 V C -0.553 175.338 176.094 -0.339 0.000 1.138 133 V CA -0.006 61.934 62.300 -0.600 0.000 1.007 133 V CB 2.646 33.804 31.823 -1.108 0.000 1.045 133 V HN 0.926 nan 8.190 nan 0.000 0.432 134 S N 1.266 116.826 115.700 -0.233 0.000 2.536 134 S HA 0.622 5.090 4.470 -0.004 0.000 0.287 134 S C 0.215 174.753 174.600 -0.103 0.000 1.101 134 S CA 0.224 58.341 58.200 -0.138 0.000 0.950 134 S CB 1.849 64.994 63.200 -0.092 0.000 1.056 134 S HN 1.286 nan 8.310 nan 0.000 0.481 135 T N 2.030 116.544 114.554 -0.066 0.000 3.132 135 T HA 0.374 4.722 4.350 -0.004 0.000 0.274 135 T C 0.418 175.112 174.700 -0.010 0.000 1.011 135 T CA -0.308 61.772 62.100 -0.032 0.000 0.899 135 T CB -0.542 68.317 68.868 -0.016 0.000 1.089 135 T HN 0.504 nan 8.240 nan 0.000 0.543 136 L N 1.744 122.958 121.223 -0.014 0.000 2.525 136 L HA 0.290 4.628 4.340 -0.004 0.000 0.278 136 L C 0.943 177.814 176.870 0.002 0.000 1.218 136 L CA -0.197 54.642 54.840 -0.001 0.000 0.878 136 L CB 0.032 42.088 42.059 -0.005 0.000 1.127 136 L HN 0.320 nan 8.230 nan 0.000 0.492 137 R N 1.683 122.189 120.500 0.010 0.000 3.875 137 R HA -0.196 4.141 4.340 -0.004 0.000 0.321 137 R C 0.907 177.211 176.300 0.007 0.000 1.196 137 R CA 0.874 56.979 56.100 0.009 0.000 0.868 137 R CB -2.259 28.043 30.300 0.003 0.000 1.333 137 R HN 1.118 nan 8.270 nan 0.000 0.522 138 G N -1.162 107.644 108.800 0.011 0.000 2.148 138 G HA2 -0.392 3.565 3.960 -0.004 0.000 0.254 138 G HA3 -0.392 3.565 3.960 -0.004 0.000 0.254 138 G C -0.225 174.677 174.900 0.004 0.000 0.981 138 G CA 0.697 45.802 45.100 0.009 0.000 0.670 138 G HN 0.282 nan 8.290 nan 0.000 0.528 139 K N 0.271 120.670 120.400 -0.001 0.000 2.394 139 K HA 0.606 4.924 4.320 -0.004 0.000 0.260 139 K C 0.202 176.795 176.600 -0.012 0.000 0.967 139 K CA -0.613 55.671 56.287 -0.005 0.000 0.855 139 K CB 2.226 34.722 32.500 -0.006 0.000 1.101 139 K HN 0.082 nan 8.250 nan 0.000 0.433 140 V N 2.667 122.576 119.914 -0.008 0.000 2.415 140 V HA 0.195 4.312 4.120 -0.004 0.000 0.267 140 V C 0.003 176.082 176.094 -0.025 0.000 1.042 140 V CA -0.104 62.186 62.300 -0.017 0.000 1.000 140 V CB 0.631 32.458 31.823 0.008 0.000 1.015 140 V HN 0.715 nan 8.190 nan 0.000 0.478 141 S N 3.218 118.885 115.700 -0.055 0.000 2.521 141 S HA 0.491 4.959 4.470 -0.004 0.000 0.295 141 S C 0.692 175.235 174.600 -0.096 0.000 1.098 141 S CA 0.030 58.197 58.200 -0.055 0.000 0.999 141 S CB 1.915 65.088 63.200 -0.045 0.000 1.034 141 S HN 0.916 nan 8.310 nan 0.000 0.483 142 T N 0.929 115.440 114.554 -0.070 0.000 3.092 142 T HA 0.349 4.697 4.350 -0.004 0.000 0.258 142 T C 0.310 174.954 174.700 -0.093 0.000 1.031 142 T CA -0.253 61.789 62.100 -0.097 0.000 0.925 142 T CB -0.311 68.553 68.868 -0.007 0.000 1.036 142 T HN 0.489 nan 8.240 nan 0.000 0.544 143 K N 1.726 122.082 120.400 -0.073 0.000 2.402 143 K HA 0.223 4.541 4.320 -0.004 0.000 0.279 143 K C 1.145 177.682 176.600 -0.104 0.000 1.082 143 K CA -0.196 56.048 56.287 -0.072 0.000 1.080 143 K CB 0.054 32.528 32.500 -0.044 0.000 0.899 143 K HN 0.251 nan 8.250 nan 0.000 0.469 144 L N 3.272 124.394 121.223 -0.169 0.000 2.137 144 L HA -0.322 4.016 4.340 -0.004 0.000 0.213 144 L C 2.174 178.999 176.870 -0.075 0.000 1.085 144 L CA 1.294 55.945 54.840 -0.315 0.000 0.760 144 L CB -0.324 41.357 42.059 -0.631 0.000 0.893 144 L HN 0.621 nan 8.230 nan 0.000 0.434 145 R N -0.132 120.361 120.500 -0.013 0.000 2.081 145 R HA -0.135 4.202 4.340 -0.004 0.000 0.235 145 R C 1.583 177.902 176.300 0.032 0.000 1.131 145 R CA 1.378 57.508 56.100 0.049 0.000 0.960 145 R CB -0.628 29.687 30.300 0.025 0.000 0.856 145 R HN 0.456 nan 8.270 nan 0.000 0.436 146 D N -0.087 120.308 120.400 -0.007 0.000 2.289 146 D HA -0.052 4.586 4.640 -0.004 0.000 0.207 146 D C 1.779 178.065 176.300 -0.023 0.000 0.966 146 D CA 0.792 54.782 54.000 -0.017 0.000 0.868 146 D CB 0.025 40.805 40.800 -0.033 0.000 0.943 146 D HN 0.347 nan 8.370 nan 0.000 0.514 147 c N 0.098 118.680 118.600 -0.031 0.000 2.673 147 c HA 0.661 5.228 4.570 -0.004 0.000 0.264 147 c C 1.322 175.433 174.090 0.035 0.000 1.304 147 c CA -0.650 55.655 56.329 -0.040 0.000 1.727 147 c CB -0.813 41.629 42.510 -0.114 0.000 1.932 147 c HN 0.079 nan 8.230 nan 0.000 0.563 148 A N 1.565 124.448 122.820 0.104 0.000 2.386 148 A HA 0.414 4.732 4.320 -0.004 0.000 0.248 148 A C -0.158 177.448 177.584 0.038 0.000 1.082 148 A CA 0.140 52.260 52.037 0.139 0.000 0.789 148 A CB 0.056 19.158 19.000 0.170 0.000 1.025 148 A HN 0.548 nan 8.150 nan 0.000 0.490 149 D N 0.359 120.759 120.400 0.001 0.000 2.317 149 D HA 0.205 4.843 4.640 -0.004 0.000 0.252 149 D C 0.359 176.625 176.300 -0.057 0.000 1.174 149 D CA 0.126 54.106 54.000 -0.033 0.000 0.866 149 D CB 0.817 41.580 40.800 -0.062 0.000 1.127 149 D HN 0.396 nan 8.370 nan 0.000 0.467 150 Q N 2.722 122.497 119.800 -0.043 0.000 2.219 150 Q HA 0.065 4.403 4.340 -0.004 0.000 0.209 150 Q C 0.554 176.524 176.000 -0.050 0.000 0.854 150 Q CA -0.053 55.724 55.803 -0.044 0.000 0.960 150 Q CB 0.750 29.473 28.738 -0.024 0.000 1.116 150 Q HN 0.547 nan 8.270 nan 0.000 0.500 151 N N -0.425 118.239 118.700 -0.060 0.000 2.672 151 N HA -0.007 4.731 4.740 -0.004 0.000 0.229 151 N C 1.106 176.549 175.510 -0.112 0.000 1.043 151 N CA 1.490 54.514 53.050 -0.042 0.000 0.932 151 N CB 1.255 39.742 38.487 0.000 0.000 1.500 151 N HN 0.211 nan 8.380 nan 0.000 0.445 152 G N 0.479 109.171 108.800 -0.180 0.000 2.316 152 G HA2 -0.232 3.726 3.960 -0.004 0.000 0.203 152 G HA3 -0.232 3.726 3.960 -0.004 0.000 0.203 152 G C 0.893 175.745 174.900 -0.081 0.000 0.999 152 G CA 0.455 45.276 45.100 -0.466 0.000 0.649 152 G HN 0.540 nan 8.290 nan 0.000 0.489 153 H N 1.352 120.426 119.070 0.007 0.000 2.319 153 H HA -0.093 4.460 4.556 -0.004 0.000 0.299 153 H C 2.728 178.116 175.328 0.100 0.000 1.092 153 H CA 2.767 58.873 56.048 0.097 0.000 1.302 153 H CB -0.567 29.225 29.762 0.049 0.000 1.373 153 H HN 0.441 nan 8.280 nan 0.000 0.497 154 G N -0.505 108.378 108.800 0.139 0.000 2.440 154 G HA2 -0.264 3.694 3.960 -0.004 0.000 0.218 154 G HA3 -0.264 3.694 3.960 -0.004 0.000 0.218 154 G C 1.810 176.721 174.900 0.019 0.000 1.154 154 G CA 1.321 46.464 45.100 0.072 0.000 0.767 154 G HN 0.414 nan 8.290 nan 0.000 0.552 155 T N -0.362 114.191 114.554 -0.001 0.000 2.746 155 T HA -0.128 4.220 4.350 -0.004 0.000 0.267 155 T C 2.020 176.712 174.700 -0.014 0.000 1.039 155 T CA 1.300 63.378 62.100 -0.036 0.000 1.142 155 T CB -0.357 68.459 68.868 -0.087 0.000 0.866 155 T HN 0.406 nan 8.240 nan 0.000 0.444 156 H N 0.561 119.620 119.070 -0.017 0.000 2.326 156 H HA -0.007 4.547 4.556 -0.004 0.000 0.301 156 H C 2.304 177.588 175.328 -0.074 0.000 1.081 156 H CA 1.386 57.442 56.048 0.014 0.000 1.334 156 H CB -0.341 29.484 29.762 0.105 0.000 1.385 156 H HN 0.149 nan 8.280 nan 0.000 0.504 157 V N 1.462 121.388 119.914 0.021 0.000 2.287 157 V HA -0.265 3.852 4.120 -0.004 0.000 0.248 157 V C 2.885 178.933 176.094 -0.077 0.000 1.053 157 V CA 1.866 64.138 62.300 -0.047 0.000 1.027 157 V CB -0.549 31.237 31.823 -0.062 0.000 0.646 157 V HN 0.349 nan 8.190 nan 0.000 0.447 158 I N 0.620 121.152 120.570 -0.063 0.000 2.286 158 I HA -0.168 3.999 4.170 -0.004 0.000 0.248 158 I C 2.521 178.570 176.117 -0.114 0.000 1.115 158 I CA 1.619 62.878 61.300 -0.069 0.000 1.392 158 I CB -0.817 37.157 38.000 -0.043 0.000 1.065 158 I HN 0.418 nan 8.210 nan 0.000 0.418 159 G N -0.104 108.600 108.800 -0.159 0.000 2.422 159 G HA2 -0.190 3.767 3.960 -0.004 0.000 0.218 159 G HA3 -0.190 3.767 3.960 -0.004 0.000 0.218 159 G C 1.649 176.430 174.900 -0.198 0.000 1.140 159 G CA 1.162 46.146 45.100 -0.194 0.000 0.775 159 G HN 0.265 nan 8.290 nan 0.000 0.545 160 T N 1.211 115.623 114.554 -0.237 0.000 2.821 160 T HA -0.016 4.332 4.350 -0.004 0.000 0.267 160 T C 2.370 176.927 174.700 -0.239 0.000 1.046 160 T CA 0.820 62.744 62.100 -0.293 0.000 1.139 160 T CB -0.104 68.535 68.868 -0.381 0.000 0.871 160 T HN 0.268 nan 8.240 nan 0.000 0.454 161 I N 0.618 121.089 120.570 -0.165 0.000 2.233 161 I HA -0.019 4.149 4.170 -0.004 0.000 0.243 161 I C 2.088 178.151 176.117 -0.090 0.000 1.093 161 I CA 1.180 62.417 61.300 -0.105 0.000 1.380 161 I CB -0.064 37.895 38.000 -0.067 0.000 1.067 161 I HN 0.167 nan 8.210 nan 0.000 0.413 162 A N 0.091 122.849 122.820 -0.102 0.000 2.630 162 A HA 0.646 4.964 4.320 -0.004 0.000 0.287 162 A C 0.617 178.132 177.584 -0.114 0.000 1.040 162 A CA -0.178 51.799 52.037 -0.101 0.000 0.971 162 A CB -0.200 18.756 19.000 -0.074 0.000 1.241 162 A HN 0.153 nan 8.150 nan 0.000 0.558 163 A N 0.530 123.275 122.820 -0.125 0.000 2.540 163 A HA 0.475 4.793 4.320 -0.004 0.000 0.239 163 A C 0.320 177.826 177.584 -0.130 0.000 1.061 163 A CA 0.196 52.163 52.037 -0.115 0.000 0.758 163 A CB -0.243 18.699 19.000 -0.097 0.000 0.991 163 A HN 0.571 nan 8.150 nan 0.000 0.502 164 L N 1.863 123.027 121.223 -0.098 0.000 2.439 164 L HA 0.091 4.429 4.340 -0.004 0.000 0.269 164 L C 0.870 177.652 176.870 -0.148 0.000 1.179 164 L CA -0.334 54.435 54.840 -0.119 0.000 0.828 164 L CB 0.274 42.297 42.059 -0.060 0.000 1.106 164 L HN 0.794 nan 8.230 nan 0.000 0.467 165 N N 2.524 121.095 118.700 -0.215 0.000 2.521 165 N HA 0.162 4.900 4.740 -0.004 0.000 0.236 165 N C -0.848 174.596 175.510 -0.111 0.000 1.067 165 N CA -0.236 52.681 53.050 -0.222 0.000 0.939 165 N CB -0.093 38.160 38.487 -0.390 0.000 1.201 165 N HN 0.743 nan 8.380 nan 0.000 0.511 166 N N 1.339 120.003 118.700 -0.061 0.000 3.664 166 N HA 0.274 5.011 4.740 -0.004 0.000 0.334 166 N C -0.461 175.043 175.510 -0.010 0.000 1.536 166 N CA -0.364 52.669 53.050 -0.028 0.000 0.649 166 N CB 0.310 38.787 38.487 -0.016 0.000 3.017 166 N HN 0.007 nan 8.380 nan 0.000 0.574 167 D N -0.391 120.009 120.400 0.000 0.000 2.349 167 D HA 0.264 4.902 4.640 -0.004 0.000 0.214 167 D C 0.181 176.482 176.300 0.000 0.000 1.063 167 D CA 0.252 54.254 54.000 0.003 0.000 0.847 167 D CB 0.677 41.481 40.800 0.007 0.000 0.933 167 D HN 0.556 nan 8.370 nan 0.000 0.513 168 I N -4.406 116.168 120.570 0.007 0.000 3.002 168 I HA 0.665 4.832 4.170 -0.004 0.000 0.310 168 I C 1.037 177.139 176.117 -0.025 0.000 1.087 168 I CA -0.711 60.592 61.300 0.005 0.000 1.017 168 I CB 2.278 40.319 38.000 0.069 0.000 1.226 168 I HN 0.039 nan 8.210 nan 0.000 0.443 169 G N 2.690 111.390 108.800 -0.166 0.000 2.602 169 G HA2 -0.206 3.752 3.960 -0.004 0.000 0.310 169 G HA3 -0.206 3.752 3.960 -0.004 0.000 0.310 169 G C 0.170 174.892 174.900 -0.296 0.000 1.183 169 G CA 1.424 46.237 45.100 -0.479 0.000 0.979 169 G HN 1.796 nan 8.290 nan 0.000 0.545 170 V N -3.159 116.713 119.914 -0.070 0.000 3.528 170 V HA 0.956 5.073 4.120 -0.004 0.000 0.301 170 V C 0.112 176.192 176.094 -0.025 0.000 1.332 170 V CA 0.157 62.431 62.300 -0.044 0.000 1.004 170 V CB 1.186 33.003 31.823 -0.010 0.000 1.222 170 V HN 2.255 nan 8.190 nan 0.000 0.478 171 V N -0.410 119.489 119.914 -0.025 0.000 2.924 171 V HA 0.832 4.950 4.120 -0.004 0.000 0.300 171 V C 0.198 176.263 176.094 -0.049 0.000 1.227 171 V CA 0.521 62.781 62.300 -0.066 0.000 0.954 171 V CB 1.500 33.279 31.823 -0.073 0.000 1.055 171 V HN 1.580 nan 8.190 nan 0.000 0.429 172 G N 3.221 111.954 108.800 -0.111 0.000 2.547 172 G HA2 0.455 4.413 3.960 -0.004 0.000 0.291 172 G HA3 0.455 4.413 3.960 -0.004 0.000 0.291 172 G C 0.927 175.852 174.900 0.042 0.000 1.211 172 G CA 0.224 45.276 45.100 -0.080 0.000 0.950 172 G HN 0.899 nan 8.290 nan 0.000 0.504 173 V N 0.661 120.611 119.914 0.061 0.000 2.343 173 V HA -0.006 4.111 4.120 -0.004 0.000 0.247 173 V C 1.947 178.211 176.094 0.284 0.000 1.051 173 V CA 2.262 64.684 62.300 0.203 0.000 1.036 173 V CB -0.518 31.361 31.823 0.093 0.000 0.654 173 V HN 0.829 nan 8.190 nan 0.000 0.451 174 A N 0.294 123.160 122.820 0.076 0.000 2.938 174 A HA 0.559 4.877 4.320 -0.004 0.000 0.344 174 A C -1.703 175.796 177.584 -0.142 0.000 1.142 174 A CA -1.024 51.019 52.037 0.009 0.000 0.841 174 A CB 0.474 19.485 19.000 0.018 0.000 1.083 174 A HN 0.311 nan 8.150 nan 0.000 0.479 175 P HA 0.018 nan 4.420 nan 0.000 0.242 175 P C 1.003 178.153 177.300 -0.250 0.000 1.197 175 P CA 1.310 64.196 63.100 -0.357 0.000 0.765 175 P CB 0.309 31.623 31.700 -0.643 0.000 0.936 176 G N -0.602 108.080 108.800 -0.197 0.000 3.519 176 G HA2 0.161 4.119 3.960 -0.004 0.000 0.269 176 G HA3 0.161 4.119 3.960 -0.004 0.000 0.269 176 G C -0.127 174.725 174.900 -0.079 0.000 1.028 176 G CA 0.038 45.065 45.100 -0.122 0.000 0.809 176 G HN 0.183 nan 8.290 nan 0.000 0.521 177 V N 0.843 120.712 119.914 -0.075 0.000 2.686 177 V HA 0.271 4.389 4.120 -0.004 0.000 0.295 177 V C 0.049 176.110 176.094 -0.055 0.000 1.055 177 V CA -0.497 61.766 62.300 -0.060 0.000 1.050 177 V CB 1.289 33.080 31.823 -0.054 0.000 0.984 177 V HN 0.460 nan 8.190 nan 0.000 0.482 178 Q N 5.676 125.439 119.800 -0.061 0.000 2.313 178 Q HA 0.364 4.702 4.340 -0.004 0.000 0.266 178 Q C -0.643 175.319 176.000 -0.063 0.000 0.989 178 Q CA 0.026 55.802 55.803 -0.045 0.000 0.890 178 Q CB 1.013 29.720 28.738 -0.052 0.000 1.200 178 Q HN 0.529 nan 8.270 nan 0.000 0.396 179 I N 3.103 123.682 120.570 0.015 0.000 2.377 179 I HA 0.202 4.370 4.170 -0.004 0.000 0.293 179 I C -0.771 175.498 176.117 0.252 0.000 0.987 179 I CA -0.766 60.568 61.300 0.056 0.000 1.185 179 I CB 0.747 38.779 38.000 0.052 0.000 1.341 179 I HN 0.539 nan 8.210 nan 0.000 0.455 180 Y N 3.572 123.937 120.300 0.109 0.000 2.385 180 Y HA 0.219 4.769 4.550 0.000 0.000 0.341 180 Y C 0.882 176.806 175.900 0.039 0.000 0.965 180 Y CA -1.138 57.054 58.100 0.154 0.000 1.180 180 Y CB 1.390 40.018 38.460 0.281 0.000 1.139 180 Y HN 0.435 nan 8.280 nan 0.000 0.502 181 S N 3.632 119.403 115.700 0.117 0.000 2.430 181 S HA 0.560 5.028 4.470 -0.004 0.000 0.289 181 S C -0.784 173.751 174.600 -0.109 0.000 1.143 181 S CA -0.489 57.720 58.200 0.014 0.000 1.067 181 S CB -0.134 63.072 63.200 0.011 0.000 0.964 181 S HN 0.351 nan 8.310 nan 0.000 0.485 182 V N 7.322 127.192 119.914 -0.073 0.000 2.326 182 V HA 0.433 4.551 4.120 -0.004 0.000 0.281 182 V C 0.369 176.421 176.094 -0.070 0.000 1.015 182 V CA -0.805 61.417 62.300 -0.129 0.000 0.823 182 V CB 1.026 32.806 31.823 -0.073 0.000 1.009 182 V HN 0.843 nan 8.190 nan 0.000 0.436 183 R N 3.961 124.407 120.500 -0.090 0.000 2.248 183 R HA 0.362 4.700 4.340 -0.004 0.000 0.337 183 R C 0.568 176.852 176.300 -0.027 0.000 1.106 183 R CA -0.049 56.026 56.100 -0.043 0.000 0.959 183 R CB 0.954 31.227 30.300 -0.045 0.000 1.075 183 R HN 0.709 nan 8.270 nan 0.000 0.480 184 V N 2.586 122.499 119.914 -0.002 0.000 3.605 184 V HA 0.318 4.436 4.120 -0.004 0.000 0.284 184 V C 0.074 176.181 176.094 0.022 0.000 1.386 184 V CA -0.124 62.184 62.300 0.013 0.000 1.053 184 V CB -0.009 31.828 31.823 0.024 0.000 0.857 184 V HN 0.426 nan 8.190 nan 0.000 0.436 185 L N 2.181 123.413 121.223 0.016 0.000 2.342 185 L HA 0.670 5.008 4.340 -0.004 0.000 0.271 185 L C -0.228 176.644 176.870 0.003 0.000 1.008 185 L CA -0.803 54.044 54.840 0.011 0.000 0.818 185 L CB 1.816 43.875 42.059 0.000 0.000 1.296 185 L HN 0.292 nan 8.230 nan 0.000 0.427 186 D N 1.470 121.871 120.400 0.000 0.000 2.507 186 D HA 0.265 4.902 4.640 -0.004 0.000 0.280 186 D C 1.000 177.295 176.300 -0.009 0.000 1.219 186 D CA -0.210 53.788 54.000 -0.003 0.000 1.085 186 D CB 0.725 41.525 40.800 -0.000 0.000 1.134 186 D HN 0.491 nan 8.370 nan 0.000 0.583 187 A N -0.830 121.985 122.820 -0.009 0.000 2.070 187 A HA -0.149 4.169 4.320 -0.004 0.000 0.220 187 A C 2.049 179.625 177.584 -0.013 0.000 1.159 187 A CA 1.044 53.074 52.037 -0.011 0.000 0.656 187 A CB -0.621 18.373 19.000 -0.010 0.000 0.800 187 A HN 0.501 nan 8.150 nan 0.000 0.453 188 R N -1.715 118.777 120.500 -0.014 0.000 2.276 188 R HA 0.173 4.511 4.340 -0.004 0.000 0.196 188 R C 1.327 177.607 176.300 -0.034 0.000 0.961 188 R CA 0.566 56.656 56.100 -0.017 0.000 1.024 188 R CB -0.042 30.250 30.300 -0.013 0.000 0.940 188 R HN 0.678 nan 8.270 nan 0.000 0.480 189 G N 1.330 110.105 108.800 -0.042 0.000 2.141 189 G HA2 -0.291 3.667 3.960 -0.004 0.000 0.242 189 G HA3 -0.291 3.667 3.960 -0.004 0.000 0.242 189 G C 0.065 174.923 174.900 -0.069 0.000 0.982 189 G CA 0.391 45.440 45.100 -0.085 0.000 0.662 189 G HN 0.446 nan 8.290 nan 0.000 0.527 190 S N -0.832 114.850 115.700 -0.030 0.000 2.578 190 S HA 0.922 5.390 4.470 -0.004 0.000 0.301 190 S C 0.088 174.699 174.600 0.018 0.000 1.091 190 S CA 0.167 58.364 58.200 -0.004 0.000 1.032 190 S CB 2.772 65.974 63.200 0.002 0.000 1.064 190 S HN 1.822 nan 8.310 nan 0.000 0.508 191 G N 0.625 109.454 108.800 0.048 0.000 2.696 191 G HA2 0.562 4.520 3.960 -0.004 0.000 0.295 191 G HA3 0.562 4.520 3.960 -0.004 0.000 0.295 191 G C -0.718 174.258 174.900 0.126 0.000 1.398 191 G CA -0.704 44.439 45.100 0.071 0.000 0.920 191 G HN 1.189 nan 8.290 nan 0.000 0.492 192 S N 0.369 116.144 115.700 0.125 0.000 2.565 192 S HA 0.229 4.697 4.470 -0.004 0.000 0.276 192 S C 0.822 175.595 174.600 0.289 0.000 1.326 192 S CA -0.564 57.741 58.200 0.176 0.000 1.045 192 S CB 0.935 64.208 63.200 0.122 0.000 0.918 192 S HN 0.570 nan 8.310 nan 0.000 0.505 193 Y N 1.831 122.194 120.300 0.106 0.000 2.207 193 Y HA -0.253 4.293 4.550 -0.006 0.000 0.287 193 Y C 3.120 179.154 175.900 0.224 0.000 1.156 193 Y CA 1.141 59.328 58.100 0.145 0.000 1.182 193 Y CB -0.292 38.264 38.460 0.160 0.000 0.979 193 Y HN 0.936 nan 8.280 nan 0.000 0.521 194 S N -0.089 115.850 115.700 0.398 0.000 2.370 194 S HA -0.225 4.243 4.470 -0.004 0.000 0.226 194 S C 1.458 176.166 174.600 0.180 0.000 1.033 194 S CA 1.665 60.032 58.200 0.278 0.000 1.011 194 S CB -0.528 62.738 63.200 0.111 0.000 0.852 194 S HN 0.382 nan 8.310 nan 0.000 0.457 195 D N 1.726 122.208 120.400 0.137 0.000 2.144 195 D HA 0.037 4.675 4.640 -0.004 0.000 0.199 195 D C 1.877 178.226 176.300 0.082 0.000 0.984 195 D CA 1.017 55.069 54.000 0.088 0.000 0.834 195 D CB -0.391 40.448 40.800 0.065 0.000 0.955 195 D HN 0.492 nan 8.370 nan 0.000 0.465 196 I N 0.898 121.525 120.570 0.095 0.000 2.286 196 I HA -0.186 3.982 4.170 -0.004 0.000 0.245 196 I C 2.441 178.599 176.117 0.067 0.000 1.104 196 I CA 0.800 62.133 61.300 0.055 0.000 1.397 196 I CB -0.158 37.841 38.000 -0.002 0.000 1.072 196 I HN -0.084 nan 8.210 nan 0.000 0.417 197 A N 1.081 123.971 122.820 0.117 0.000 1.902 197 A HA -0.167 4.151 4.320 -0.004 0.000 0.217 197 A C 2.291 179.947 177.584 0.119 0.000 1.181 197 A CA 1.475 53.598 52.037 0.144 0.000 0.623 197 A CB -0.814 18.361 19.000 0.292 0.000 0.818 197 A HN 0.384 nan 8.150 nan 0.000 0.443 198 I N -0.349 120.286 120.570 0.107 0.000 2.286 198 I HA -0.190 3.978 4.170 -0.004 0.000 0.248 198 I C 2.659 178.814 176.117 0.063 0.000 1.115 198 I CA 0.974 62.320 61.300 0.077 0.000 1.392 198 I CB -0.578 37.456 38.000 0.057 0.000 1.065 198 I HN 0.405 nan 8.210 nan 0.000 0.418 199 G N 1.366 110.198 108.800 0.054 0.000 2.421 199 G HA2 -0.209 3.748 3.960 -0.004 0.000 0.216 199 G HA3 -0.209 3.748 3.960 -0.004 0.000 0.216 199 G C 1.682 176.623 174.900 0.068 0.000 1.171 199 G CA 0.654 45.778 45.100 0.039 0.000 0.775 199 G HN 0.308 nan 8.290 nan 0.000 0.543 200 I N 0.579 121.195 120.570 0.076 0.000 2.179 200 I HA -0.171 3.996 4.170 -0.004 0.000 0.242 200 I C 2.663 178.840 176.117 0.100 0.000 1.088 200 I CA 1.663 63.016 61.300 0.089 0.000 1.357 200 I CB -0.273 37.774 38.000 0.078 0.000 1.051 200 I HN 0.330 nan 8.210 nan 0.000 0.409 201 E N 0.697 120.952 120.200 0.093 0.000 2.058 201 E HA -0.277 4.071 4.350 -0.004 0.000 0.194 201 E C 2.233 178.905 176.600 0.120 0.000 0.997 201 E CA 1.281 57.737 56.400 0.093 0.000 0.801 201 E CB 0.070 29.818 29.700 0.081 0.000 0.746 201 E HN 0.381 nan 8.360 nan 0.000 0.450 202 Q N -0.090 119.790 119.800 0.134 0.000 2.170 202 Q HA -0.141 4.197 4.340 -0.004 0.000 0.203 202 Q C 2.131 178.322 176.000 0.319 0.000 0.976 202 Q CA 1.393 57.326 55.803 0.217 0.000 0.858 202 Q CB -0.396 28.422 28.738 0.133 0.000 0.907 202 Q HN 0.428 nan 8.270 nan 0.000 0.433 203 A N 0.492 123.465 122.820 0.255 0.000 1.969 203 A HA -0.113 4.205 4.320 -0.004 0.000 0.218 203 A C 2.123 179.860 177.584 0.256 0.000 1.169 203 A CA 0.942 53.169 52.037 0.316 0.000 0.635 203 A CB -0.457 18.679 19.000 0.226 0.000 0.810 203 A HN 0.308 nan 8.150 nan 0.000 0.445 204 I N -0.751 119.921 120.570 0.170 0.000 2.277 204 I HA -0.152 4.016 4.170 -0.004 0.000 0.243 204 I C 2.300 178.474 176.117 0.095 0.000 1.094 204 I CA 0.771 62.141 61.300 0.115 0.000 1.393 204 I CB -0.300 37.750 38.000 0.083 0.000 1.078 204 I HN 0.237 nan 8.210 nan 0.000 0.417 205 L N 0.564 121.845 121.223 0.097 0.000 2.056 205 L HA 0.035 4.373 4.340 -0.004 0.000 0.207 205 L C 1.323 178.186 176.870 -0.012 0.000 1.078 205 L CA 0.841 55.711 54.840 0.049 0.000 0.749 205 L CB -1.102 40.998 42.059 0.068 0.000 0.901 205 L HN 0.507 nan 8.230 nan 0.000 0.433 206 G N -0.706 108.088 108.800 -0.009 0.000 2.855 206 G HA2 -0.219 3.739 3.960 -0.004 0.000 0.352 206 G HA3 -0.219 3.739 3.960 -0.004 0.000 0.352 206 G C -2.083 172.348 174.900 -0.782 0.000 1.415 206 G CA -0.320 44.565 45.100 -0.358 0.000 0.871 206 G HN 0.056 nan 8.290 nan 0.000 0.543 207 P HA -0.039 nan 4.420 nan 0.000 0.218 207 P C 1.324 178.352 177.300 -0.453 0.000 1.146 207 P CA 1.966 64.356 63.100 -1.184 0.000 0.813 207 P CB -0.131 30.813 31.700 -1.259 0.000 0.778 208 D N -1.714 118.488 120.400 -0.330 0.000 2.363 208 D HA 0.037 4.675 4.640 -0.004 0.000 0.220 208 D C 1.487 177.724 176.300 -0.105 0.000 0.994 208 D CA 0.808 54.704 54.000 -0.172 0.000 0.890 208 D CB -1.183 39.538 40.800 -0.131 0.000 0.906 208 D HN 0.218 nan 8.370 nan 0.000 0.530 209 G N -0.814 107.927 108.800 -0.099 0.000 2.168 209 G HA2 -0.231 3.727 3.960 -0.004 0.000 0.263 209 G HA3 -0.231 3.727 3.960 -0.004 0.000 0.263 209 G C 0.021 174.911 174.900 -0.017 0.000 0.977 209 G CA 0.480 45.563 45.100 -0.028 0.000 0.659 209 G HN 0.466 nan 8.290 nan 0.000 0.533 210 V N -0.251 119.645 119.914 -0.030 0.000 2.638 210 V HA 0.727 4.845 4.120 -0.004 0.000 0.306 210 V C 1.135 177.222 176.094 -0.011 0.000 1.052 210 V CA 0.021 62.312 62.300 -0.016 0.000 0.885 210 V CB 1.337 33.148 31.823 -0.021 0.000 0.999 210 V HN 0.679 nan 8.190 nan 0.000 0.424 211 A N 2.988 125.810 122.820 0.003 0.000 1.855 211 A HA -0.029 4.289 4.320 -0.004 0.000 0.215 211 A C 1.005 178.590 177.584 0.002 0.000 1.191 211 A CA 1.797 53.839 52.037 0.009 0.000 0.613 211 A CB -0.105 18.906 19.000 0.017 0.000 0.829 211 A HN 0.789 nan 8.150 nan 0.000 0.442 212 D N -1.494 118.906 120.400 0.000 0.000 2.400 212 D HA 0.371 5.008 4.640 -0.004 0.000 0.272 212 D C 0.606 176.904 176.300 -0.004 0.000 1.220 212 D CA -0.303 53.696 54.000 -0.001 0.000 0.897 212 D CB 0.532 41.333 40.800 0.002 0.000 1.134 212 D HN 0.161 nan 8.370 nan 0.000 0.507 213 K N 0.468 120.863 120.400 -0.008 0.000 2.063 213 K HA -0.132 4.185 4.320 -0.004 0.000 0.208 213 K C 1.021 177.617 176.600 -0.006 0.000 1.048 213 K CA 1.702 57.983 56.287 -0.011 0.000 0.928 213 K CB 0.249 32.740 32.500 -0.016 0.000 0.713 213 K HN 0.371 nan 8.250 nan 0.000 0.442 214 D N -1.392 119.006 120.400 -0.003 0.000 2.340 214 D HA 0.064 4.702 4.640 -0.004 0.000 0.217 214 D C 0.843 177.144 176.300 0.001 0.000 1.081 214 D CA 0.469 54.469 54.000 -0.001 0.000 0.842 214 D CB 0.137 40.938 40.800 0.002 0.000 0.934 214 D HN 0.205 nan 8.370 nan 0.000 0.511 215 G N 1.998 110.799 108.800 0.001 0.000 2.203 215 G HA2 -0.333 3.625 3.960 -0.004 0.000 0.263 215 G HA3 -0.333 3.625 3.960 -0.004 0.000 0.263 215 G C 0.418 175.320 174.900 0.003 0.000 1.012 215 G CA 0.656 45.757 45.100 0.002 0.000 0.749 215 G HN 0.559 nan 8.290 nan 0.000 0.512 216 D N -1.130 119.273 120.400 0.005 0.000 2.339 216 D HA 0.373 5.011 4.640 -0.004 0.000 0.217 216 D C 1.868 178.172 176.300 0.006 0.000 1.050 216 D CA 0.565 54.569 54.000 0.006 0.000 0.856 216 D CB -0.457 40.348 40.800 0.009 0.000 0.922 216 D HN 1.451 nan 8.370 nan 0.000 0.518 217 G N 0.250 109.052 108.800 0.004 0.000 2.234 217 G HA2 -0.277 3.681 3.960 -0.004 0.000 0.260 217 G HA3 -0.277 3.681 3.960 -0.004 0.000 0.260 217 G C 0.150 175.050 174.900 0.001 0.000 0.987 217 G CA 0.240 45.341 45.100 0.002 0.000 0.625 217 G HN 0.446 nan 8.290 nan 0.000 0.532 218 I N 1.041 121.615 120.570 0.005 0.000 2.331 218 I HA 0.510 4.678 4.170 -0.004 0.000 0.292 218 I C 1.277 177.397 176.117 0.006 0.000 0.998 218 I CA -0.678 60.627 61.300 0.008 0.000 1.267 218 I CB 1.116 39.129 38.000 0.022 0.000 1.386 218 I HN 0.040 nan 8.210 nan 0.000 0.476 219 I N 3.623 124.193 120.570 -0.000 0.000 3.882 219 I HA 0.253 4.421 4.170 -0.004 0.000 0.252 219 I C 1.152 177.265 176.117 -0.006 0.000 1.087 219 I CA -0.089 61.211 61.300 -0.001 0.000 1.764 219 I CB -0.080 37.920 38.000 0.000 0.000 1.620 219 I HN 0.561 nan 8.210 nan 0.000 0.437 220 A N 1.153 123.965 122.820 -0.013 0.000 2.540 220 A HA 0.360 4.678 4.320 -0.004 0.000 0.239 220 A C 1.242 178.818 177.584 -0.014 0.000 1.061 220 A CA 0.896 52.919 52.037 -0.024 0.000 0.758 220 A CB -0.624 18.357 19.000 -0.033 0.000 0.991 220 A HN 0.989 nan 8.150 nan 0.000 0.502 221 G N 1.444 110.222 108.800 -0.037 0.000 2.184 221 G HA2 -0.231 3.726 3.960 -0.004 0.000 0.264 221 G HA3 -0.231 3.726 3.960 -0.004 0.000 0.264 221 G C 0.082 175.004 174.900 0.037 0.000 0.975 221 G CA 0.569 45.660 45.100 -0.015 0.000 0.642 221 G HN 1.082 nan 8.290 nan 0.000 0.536 222 D N 0.768 121.175 120.400 0.013 0.000 2.313 222 D HA 0.417 5.055 4.640 -0.004 0.000 0.239 222 D C -0.262 176.038 176.300 0.001 0.000 1.142 222 D CA -1.990 52.031 54.000 0.036 0.000 0.847 222 D CB 1.506 42.320 40.800 0.023 0.000 1.082 222 D HN 0.153 nan 8.370 nan 0.000 0.480 223 P HA -0.095 nan 4.420 nan 0.000 0.226 223 P C 0.635 177.933 177.300 -0.004 0.000 1.153 223 P CA 0.607 63.705 63.100 -0.004 0.000 0.777 223 P CB 0.541 32.283 31.700 0.069 0.000 0.794 224 D N -0.731 119.672 120.400 0.006 0.000 2.323 224 D HA -0.036 4.601 4.640 -0.004 0.000 0.209 224 D C 0.494 176.785 176.300 -0.015 0.000 0.973 224 D CA 0.539 54.538 54.000 -0.003 0.000 0.874 224 D CB 0.055 40.858 40.800 0.004 0.000 0.930 224 D HN 0.009 nan 8.370 nan 0.000 0.521 225 D N -0.605 119.785 120.400 -0.017 0.000 2.440 225 D HA 0.145 4.783 4.640 -0.004 0.000 0.258 225 D C -0.061 176.221 176.300 -0.030 0.000 1.092 225 D CA -0.222 53.764 54.000 -0.023 0.000 1.016 225 D CB 1.359 42.151 40.800 -0.014 0.000 1.141 225 D HN 0.161 nan 8.370 nan 0.000 0.552 226 D N -1.630 118.754 120.400 -0.027 0.000 2.599 226 D HA 0.248 4.886 4.640 -0.004 0.000 0.249 226 D C -0.031 176.316 176.300 0.078 0.000 1.313 226 D CA -0.508 53.491 54.000 -0.002 0.000 0.815 226 D CB -0.191 40.571 40.800 -0.064 0.000 1.077 226 D HN 0.285 nan 8.370 nan 0.000 0.492 227 A N 0.555 123.404 122.820 0.049 0.000 2.445 227 A HA 0.567 4.885 4.320 -0.004 0.000 0.242 227 A C 0.879 178.499 177.584 0.060 0.000 1.075 227 A CA -0.002 52.088 52.037 0.089 0.000 0.777 227 A CB 0.167 19.192 19.000 0.041 0.000 1.013 227 A HN 0.481 nan 8.150 nan 0.000 0.493 228 A N 1.098 123.976 122.820 0.097 0.000 2.425 228 A HA 0.441 4.759 4.320 -0.004 0.000 0.242 228 A C 0.631 178.193 177.584 -0.036 0.000 1.077 228 A CA 0.191 52.197 52.037 -0.051 0.000 0.781 228 A CB 0.030 19.040 19.000 0.017 0.000 1.020 228 A HN 0.860 nan 8.150 nan 0.000 0.494 229 E N -0.408 119.747 120.200 -0.074 0.000 2.389 229 E HA 0.222 4.570 4.350 -0.004 0.000 0.199 229 E C -0.451 176.134 176.600 -0.024 0.000 0.978 229 E CA 0.560 56.930 56.400 -0.051 0.000 0.912 229 E CB 0.684 30.342 29.700 -0.070 0.000 0.907 229 E HN 0.365 nan 8.360 nan 0.000 0.494 230 V N 1.330 121.232 119.914 -0.020 0.000 2.709 230 V HA 0.430 4.548 4.120 -0.004 0.000 0.308 230 V C -0.559 175.555 176.094 0.032 0.000 1.062 230 V CA -0.725 61.581 62.300 0.010 0.000 0.901 230 V CB 2.230 34.055 31.823 0.004 0.000 1.003 230 V HN -0.003 nan 8.190 nan 0.000 0.425 231 I N 2.814 123.420 120.570 0.060 0.000 2.389 231 I HA 0.445 4.613 4.170 -0.004 0.000 0.288 231 I C -0.114 176.051 176.117 0.079 0.000 0.999 231 I CA -0.133 61.214 61.300 0.078 0.000 1.129 231 I CB 1.988 40.044 38.000 0.094 0.000 1.288 231 I HN 0.603 nan 8.210 nan 0.000 0.444 232 S N 7.951 123.695 115.700 0.073 0.000 2.474 232 S HA 0.627 5.095 4.470 -0.004 0.000 0.321 232 S C -0.513 174.134 174.600 0.079 0.000 1.080 232 S CA -0.615 57.629 58.200 0.073 0.000 1.106 232 S CB 0.466 63.701 63.200 0.057 0.000 0.984 232 S HN 0.505 nan 8.310 nan 0.000 0.464 233 M N 4.014 123.665 119.600 0.086 0.000 2.006 233 M HA 0.270 4.748 4.480 -0.004 0.000 0.314 233 M C -0.141 176.217 176.300 0.097 0.000 0.926 233 M CA -0.293 55.058 55.300 0.085 0.000 0.906 233 M CB 1.603 34.246 32.600 0.073 0.000 1.422 233 M HN 0.403 nan 8.290 nan 0.000 0.397 234 S N 4.697 120.470 115.700 0.123 0.000 3.513 234 S HA 0.452 4.920 4.470 -0.004 0.000 0.209 234 S C -0.506 174.200 174.600 0.176 0.000 1.446 234 S CA -0.477 57.822 58.200 0.165 0.000 1.150 234 S CB -0.887 62.431 63.200 0.197 0.000 1.266 234 S HN 0.562 nan 8.310 nan 0.000 0.502 235 L N -2.526 118.758 121.223 0.102 0.000 2.775 235 L HA 1.057 5.395 4.340 -0.004 0.000 0.263 235 L C -0.509 176.387 176.870 0.044 0.000 1.017 235 L CA -0.785 54.091 54.840 0.060 0.000 0.891 235 L CB 0.959 43.044 42.059 0.044 0.000 1.482 235 L HN 0.104 nan 8.230 nan 0.000 0.410 236 G N -1.701 107.124 108.800 0.043 0.000 2.489 236 G HA2 0.726 4.684 3.960 -0.004 0.000 0.291 236 G HA3 0.726 4.684 3.960 -0.004 0.000 0.291 236 G C -1.406 173.558 174.900 0.108 0.000 1.487 236 G CA -0.069 45.062 45.100 0.052 0.000 0.795 236 G HN 1.178 nan 8.290 nan 0.000 0.513 237 G N -0.903 108.005 108.800 0.179 0.000 2.708 237 G HA2 0.788 4.746 3.960 -0.004 0.000 0.289 237 G HA3 0.788 4.746 3.960 -0.004 0.000 0.289 237 G C -2.123 172.945 174.900 0.279 0.000 1.416 237 G CA -0.875 44.380 45.100 0.259 0.000 0.829 237 G HN 0.442 nan 8.290 nan 0.000 0.480 238 P HA 0.198 nan 4.420 nan 0.000 0.235 238 P C 0.833 178.237 177.300 0.173 0.000 1.177 238 P CA 0.548 63.766 63.100 0.197 0.000 0.785 238 P CB 0.489 32.243 31.700 0.090 0.000 0.885 239 A N 0.938 123.815 122.820 0.095 0.000 2.388 239 A HA 0.294 4.612 4.320 -0.004 0.000 0.257 239 A C -0.179 177.268 177.584 -0.229 0.000 1.095 239 A CA -0.051 51.941 52.037 -0.075 0.000 0.791 239 A CB -0.226 18.629 19.000 -0.241 0.000 1.029 239 A HN -0.032 nan 8.150 nan 0.000 0.489 240 D N 1.604 121.736 120.400 -0.446 0.000 2.464 240 D HA 0.350 4.987 4.640 -0.004 0.000 0.243 240 D C -1.265 174.937 176.300 -0.163 0.000 1.104 240 D CA -0.329 53.307 54.000 -0.605 0.000 0.883 240 D CB 0.487 40.800 40.800 -0.811 0.000 1.050 240 D HN 0.342 nan 8.370 nan 0.000 0.524 241 D N 1.153 121.543 120.400 -0.016 0.000 2.168 241 D HA 0.097 4.735 4.640 -0.004 0.000 0.246 241 D C 1.364 177.648 176.300 -0.026 0.000 1.050 241 D CA -0.331 53.661 54.000 -0.013 0.000 0.857 241 D CB 2.025 42.798 40.800 -0.044 0.000 1.169 241 D HN 0.331 nan 8.370 nan 0.000 0.453 242 S N 1.991 117.721 115.700 0.050 0.000 2.382 242 S HA -0.261 4.207 4.470 -0.004 0.000 0.228 242 S C 2.015 176.657 174.600 0.069 0.000 1.027 242 S CA 0.941 59.193 58.200 0.088 0.000 0.991 242 S CB -0.726 62.537 63.200 0.105 0.000 0.823 242 S HN 0.694 nan 8.310 nan 0.000 0.469 243 Y N 1.597 121.944 120.300 0.080 0.000 2.200 243 Y HA 0.143 4.691 4.550 -0.002 0.000 0.290 243 Y C 2.209 178.149 175.900 0.066 0.000 1.137 243 Y CA 0.694 58.829 58.100 0.058 0.000 1.163 243 Y CB -0.773 37.722 38.460 0.058 0.000 0.988 243 Y HN 0.254 nan 8.280 nan 0.000 0.518 244 L N -0.456 120.334 121.223 -0.723 0.000 2.056 244 L HA -0.132 4.206 4.340 -0.004 0.000 0.207 244 L C 2.342 179.140 176.870 -0.121 0.000 1.078 244 L CA 1.654 56.265 54.840 -0.382 0.000 0.749 244 L CB -1.323 40.481 42.059 -0.425 0.000 0.901 244 L HN 0.392 nan 8.230 nan 0.000 0.433 245 Y N 0.702 120.815 120.300 -0.310 0.000 2.224 245 Y HA -0.240 4.308 4.550 -0.004 0.000 0.289 245 Y C 2.270 178.000 175.900 -0.284 0.000 1.146 245 Y CA 1.719 59.521 58.100 -0.496 0.000 1.182 245 Y CB -0.567 37.548 38.460 -0.575 0.000 0.983 245 Y HN 0.352 nan 8.280 nan 0.000 0.524 246 D N -0.468 119.809 120.400 -0.206 0.000 2.149 246 D HA -0.208 4.430 4.640 -0.004 0.000 0.198 246 D C 2.182 178.404 176.300 -0.130 0.000 0.990 246 D CA 1.550 55.432 54.000 -0.198 0.000 0.839 246 D CB -0.326 40.445 40.800 -0.049 0.000 0.948 246 D HN 0.383 nan 8.370 nan 0.000 0.460 247 M N 0.390 119.957 119.600 -0.056 0.000 2.099 247 M HA -0.080 4.398 4.480 -0.004 0.000 0.262 247 M C 1.787 178.077 176.300 -0.017 0.000 1.067 247 M CA 0.904 56.202 55.300 -0.004 0.000 1.124 247 M CB -0.222 32.406 32.600 0.048 0.000 1.353 247 M HN -0.124 nan 8.290 nan 0.000 0.410 248 I N 0.218 120.764 120.570 -0.040 0.000 2.185 248 I HA -0.341 3.827 4.170 -0.004 0.000 0.246 248 I C 2.421 178.521 176.117 -0.029 0.000 1.088 248 I CA 1.844 63.142 61.300 -0.004 0.000 1.347 248 I CB -1.213 36.800 38.000 0.021 0.000 1.041 248 I HN 0.364 nan 8.210 nan 0.000 0.415 249 I N 0.062 120.522 120.570 -0.183 0.000 2.394 249 I HA -0.275 3.892 4.170 -0.004 0.000 0.251 249 I C 2.623 178.735 176.117 -0.008 0.000 1.136 249 I CA 0.892 62.099 61.300 -0.155 0.000 1.425 249 I CB -0.276 37.512 38.000 -0.354 0.000 1.079 249 I HN 0.287 nan 8.210 nan 0.000 0.425 250 Q N 0.497 120.285 119.800 -0.021 0.000 2.079 250 Q HA -0.146 4.192 4.340 -0.004 0.000 0.200 250 Q C 2.484 178.513 176.000 0.049 0.000 0.974 250 Q CA 1.791 57.603 55.803 0.015 0.000 0.840 250 Q CB -0.476 28.270 28.738 0.013 0.000 0.898 250 Q HN 0.560 nan 8.270 nan 0.000 0.430 251 A N 0.123 122.983 122.820 0.067 0.000 1.877 251 A HA -0.228 4.090 4.320 -0.004 0.000 0.216 251 A C 2.029 179.673 177.584 0.099 0.000 1.186 251 A CA 1.521 53.609 52.037 0.084 0.000 0.620 251 A CB -1.032 18.027 19.000 0.098 0.000 0.822 251 A HN 0.424 nan 8.150 nan 0.000 0.443 252 Y N 1.109 121.413 120.300 0.008 0.000 2.165 252 Y HA -0.253 4.295 4.550 -0.004 0.000 0.286 252 Y C 2.002 177.904 175.900 0.004 0.000 1.155 252 Y CA 2.313 60.421 58.100 0.013 0.000 1.164 252 Y CB -0.471 37.997 38.460 0.012 0.000 0.978 252 Y HN 0.430 nan 8.280 nan 0.000 0.513 253 N N -0.319 118.434 118.700 0.088 0.000 2.459 253 N HA -0.028 4.710 4.740 -0.004 0.000 0.181 253 N C 1.436 176.922 175.510 -0.041 0.000 1.046 253 N CA 0.694 53.747 53.050 0.004 0.000 0.904 253 N CB -0.161 38.359 38.487 0.056 0.000 0.964 253 N HN 0.409 nan 8.380 nan 0.000 0.444 254 A N -0.020 122.783 122.820 -0.028 0.000 2.238 254 A HA 0.372 4.690 4.320 -0.004 0.000 0.208 254 A C 1.543 179.090 177.584 -0.061 0.000 1.177 254 A CA 0.612 52.632 52.037 -0.028 0.000 0.804 254 A CB -0.474 18.528 19.000 0.003 0.000 0.823 254 A HN 0.275 nan 8.150 nan 0.000 0.482 255 G N -0.881 107.839 108.800 -0.134 0.000 2.136 255 G HA2 -0.214 3.744 3.960 -0.004 0.000 0.242 255 G HA3 -0.214 3.744 3.960 -0.004 0.000 0.242 255 G C 0.043 174.868 174.900 -0.125 0.000 0.989 255 G CA 0.245 45.246 45.100 -0.164 0.000 0.682 255 G HN 0.476 nan 8.290 nan 0.000 0.522 256 I N 0.987 121.507 120.570 -0.083 0.000 2.365 256 I HA 0.344 4.512 4.170 -0.004 0.000 0.291 256 I C 0.894 177.012 176.117 0.001 0.000 1.004 256 I CA -1.033 60.254 61.300 -0.022 0.000 1.311 256 I CB 1.652 39.666 38.000 0.023 0.000 1.401 256 I HN -0.128 nan 8.210 nan 0.000 0.491 257 V N 7.614 127.536 119.914 0.014 0.000 2.470 257 V HA 0.196 4.314 4.120 -0.004 0.000 0.276 257 V C 0.257 176.408 176.094 0.095 0.000 1.040 257 V CA -0.030 62.305 62.300 0.058 0.000 1.008 257 V CB 0.471 32.313 31.823 0.033 0.000 0.990 257 V HN 0.421 nan 8.190 nan 0.000 0.477 258 I N 5.623 126.282 120.570 0.148 0.000 2.354 258 I HA 0.532 4.700 4.170 -0.004 0.000 0.292 258 I C -0.472 175.732 176.117 0.146 0.000 0.989 258 I CA -0.582 60.806 61.300 0.147 0.000 1.188 258 I CB 1.771 39.878 38.000 0.178 0.000 1.342 258 I HN 0.274 nan 8.210 nan 0.000 0.457 259 V N 4.976 124.964 119.914 0.123 0.000 2.588 259 V HA 0.895 5.013 4.120 -0.004 0.000 0.304 259 V C -0.143 176.019 176.094 0.113 0.000 1.042 259 V CA -0.491 61.881 62.300 0.121 0.000 0.877 259 V CB 1.595 33.481 31.823 0.106 0.000 0.996 259 V HN 0.880 nan 8.190 nan 0.000 0.425 260 A N 2.978 125.865 122.820 0.112 0.000 2.572 260 A HA 0.945 5.263 4.320 -0.004 0.000 0.295 260 A C -0.236 177.402 177.584 0.090 0.000 1.072 260 A CA -0.284 51.809 52.037 0.094 0.000 0.691 260 A CB 1.633 20.680 19.000 0.080 0.000 1.291 260 A HN 1.589 nan 8.150 nan 0.000 0.404 261 A N 0.802 123.675 122.820 0.088 0.000 2.477 261 A HA 0.469 4.787 4.320 -0.004 0.000 0.246 261 A C 1.450 179.071 177.584 0.062 0.000 1.078 261 A CA 0.456 52.549 52.037 0.092 0.000 0.770 261 A CB -0.101 18.962 19.000 0.105 0.000 1.011 261 A HN 2.087 nan 8.150 nan 0.000 0.494 262 S N 2.338 118.077 115.700 0.066 0.000 2.447 262 S HA 0.371 4.838 4.470 -0.004 0.000 0.233 262 S C 1.036 175.649 174.600 0.022 0.000 1.006 262 S CA 0.892 59.110 58.200 0.029 0.000 0.957 262 S CB -0.736 62.485 63.200 0.034 0.000 0.773 262 S HN 2.689 nan 8.310 nan 0.000 0.507 263 G N 0.476 109.312 108.800 0.060 0.000 2.459 263 G HA2 0.016 3.974 3.960 -0.004 0.000 0.685 263 G HA3 0.016 3.974 3.960 -0.004 0.000 0.685 263 G C -0.828 174.140 174.900 0.114 0.000 1.303 263 G CA -0.388 44.747 45.100 0.059 0.000 0.907 263 G HN 0.193 nan 8.290 nan 0.000 0.632 264 N N -0.174 118.582 118.700 0.093 0.000 2.365 264 N HA 0.272 5.010 4.740 -0.004 0.000 0.257 264 N C 0.626 176.204 175.510 0.113 0.000 1.287 264 N CA 0.029 53.160 53.050 0.136 0.000 0.882 264 N CB 1.183 39.632 38.487 -0.064 0.000 1.250 264 N HN 0.573 nan 8.380 nan 0.000 0.507 265 E N -0.520 119.732 120.200 0.087 0.000 2.476 265 E HA 0.281 4.628 4.350 -0.004 0.000 0.196 265 E C 1.092 177.728 176.600 0.059 0.000 1.029 265 E CA -0.076 56.360 56.400 0.060 0.000 0.896 265 E CB 0.163 29.883 29.700 0.032 0.000 1.012 265 E HN 0.237 nan 8.360 nan 0.000 0.475 266 G N 0.848 109.693 108.800 0.075 0.000 2.233 266 G HA2 -0.321 3.637 3.960 -0.004 0.000 0.270 266 G HA3 -0.321 3.637 3.960 -0.004 0.000 0.270 266 G C 0.496 175.395 174.900 -0.000 0.000 1.011 266 G CA 0.240 45.357 45.100 0.028 0.000 0.762 266 G HN 0.541 nan 8.290 nan 0.000 0.511 267 A N 0.226 123.048 122.820 0.002 0.000 2.346 267 A HA 0.722 5.040 4.320 -0.004 0.000 0.252 267 A C 0.044 177.613 177.584 -0.025 0.000 1.089 267 A CA -0.454 51.577 52.037 -0.011 0.000 0.797 267 A CB 0.642 19.637 19.000 -0.009 0.000 1.047 267 A HN 0.142 nan 8.150 nan 0.000 0.494 268 P HA -0.002 nan 4.420 nan 0.000 0.233 268 P C 0.202 177.484 177.300 -0.031 0.000 1.167 268 P CA 1.391 64.474 63.100 -0.028 0.000 0.770 268 P CB -0.005 31.683 31.700 -0.021 0.000 0.837 269 S N -2.819 112.853 115.700 -0.046 0.000 2.625 269 S HA 0.664 5.132 4.470 -0.004 0.000 0.271 269 S C -3.340 171.200 174.600 -0.099 0.000 1.161 269 S CA -1.922 56.238 58.200 -0.067 0.000 0.820 269 S CB 1.327 64.474 63.200 -0.087 0.000 1.137 269 S HN -0.274 nan 8.310 nan 0.000 0.470 270 P HA 0.292 nan 4.420 nan 0.000 0.274 270 P C 0.022 177.154 177.300 -0.280 0.000 1.231 270 P CA -0.298 62.705 63.100 -0.163 0.000 0.790 270 P CB 0.574 32.176 31.700 -0.163 0.000 0.951 271 S N 1.260 116.832 115.700 -0.212 0.000 2.640 271 S HA 0.320 4.788 4.470 -0.004 0.000 0.262 271 S C -0.539 173.796 174.600 -0.442 0.000 1.232 271 S CA -0.203 57.853 58.200 -0.240 0.000 0.988 271 S CB -0.099 63.069 63.200 -0.053 0.000 1.034 271 S HN 0.270 nan 8.310 nan 0.000 0.569 272 Y N 1.081 121.289 120.300 -0.154 0.000 2.334 272 Y HA 0.411 4.958 4.550 -0.004 0.000 0.328 272 Y C -1.397 174.406 175.900 -0.162 0.000 1.130 272 Y CA -2.079 55.857 58.100 -0.275 0.000 1.163 272 Y CB 1.323 39.600 38.460 -0.306 0.000 1.207 272 Y HN 0.511 nan 8.280 nan 0.000 0.471 273 P HA 0.051 nan 4.420 nan 0.000 0.255 273 P C 0.823 178.073 177.300 -0.084 0.000 1.248 273 P CA 0.677 63.782 63.100 0.008 0.000 0.807 273 P CB 0.226 32.054 31.700 0.213 0.000 1.150 274 A N 1.288 124.038 122.820 -0.117 0.000 2.032 274 A HA -0.095 4.223 4.320 -0.004 0.000 0.221 274 A C 2.279 179.758 177.584 -0.176 0.000 1.165 274 A CA 1.941 53.929 52.037 -0.082 0.000 0.645 274 A CB -1.296 17.669 19.000 -0.058 0.000 0.807 274 A HN 0.265 nan 8.150 nan 0.000 0.453 275 A N -1.808 120.739 122.820 -0.455 0.000 2.206 275 A HA 0.308 4.626 4.320 -0.004 0.000 0.211 275 A C 0.436 177.804 177.584 -0.360 0.000 1.158 275 A CA -0.112 51.608 52.037 -0.529 0.000 0.761 275 A CB -0.375 18.042 19.000 -0.971 0.000 0.801 275 A HN 0.414 nan 8.150 nan 0.000 0.473 276 Y N -0.263 119.966 120.300 -0.118 0.000 2.480 276 Y HA 0.225 4.772 4.550 -0.004 0.000 0.338 276 Y C -1.335 174.545 175.900 -0.035 0.000 1.220 276 Y CA -1.742 56.308 58.100 -0.083 0.000 1.430 276 Y CB -0.026 38.428 38.460 -0.009 0.000 1.311 276 Y HN 0.080 nan 8.280 nan 0.000 0.575 277 P HA -0.100 nan 4.420 nan 0.000 0.221 277 P C 0.584 177.924 177.300 0.066 0.000 1.150 277 P CA 1.290 64.436 63.100 0.076 0.000 0.800 277 P CB 0.398 32.125 31.700 0.045 0.000 0.787 278 E N -1.208 119.016 120.200 0.039 0.000 2.502 278 E HA 0.038 4.386 4.350 -0.004 0.000 0.194 278 E C 0.279 176.967 176.600 0.145 0.000 1.062 278 E CA 0.278 56.606 56.400 -0.120 0.000 0.867 278 E CB -0.168 29.359 29.700 -0.289 0.000 0.888 278 E HN 0.084 nan 8.360 nan 0.000 0.510 279 V N 0.976 121.009 119.914 0.197 0.000 2.715 279 V HA 0.345 4.463 4.120 -0.004 0.000 0.310 279 V C 0.021 176.239 176.094 0.206 0.000 1.054 279 V CA -0.911 61.515 62.300 0.210 0.000 0.928 279 V CB 2.081 34.032 31.823 0.213 0.000 1.007 279 V HN -0.003 nan 8.190 nan 0.000 0.437 280 I N 3.412 124.105 120.570 0.205 0.000 2.291 280 I HA 0.455 4.623 4.170 -0.004 0.000 0.292 280 I C 0.754 176.985 176.117 0.190 0.000 1.064 280 I CA -0.058 61.381 61.300 0.231 0.000 1.269 280 I CB 1.038 39.169 38.000 0.218 0.000 1.418 280 I HN 0.717 nan 8.210 nan 0.000 0.485 281 A N 6.944 129.878 122.820 0.191 0.000 2.409 281 A HA 0.559 4.877 4.320 -0.004 0.000 0.262 281 A C -0.200 177.482 177.584 0.163 0.000 1.113 281 A CA -0.238 51.882 52.037 0.139 0.000 0.790 281 A CB 0.405 19.461 19.000 0.092 0.000 1.046 281 A HN 0.496 nan 8.150 nan 0.000 0.496 282 V N 3.065 123.056 119.914 0.128 0.000 2.444 282 V HA 0.602 4.720 4.120 -0.004 0.000 0.294 282 V C 0.902 177.058 176.094 0.104 0.000 1.022 282 V CA -0.107 62.272 62.300 0.131 0.000 0.850 282 V CB 1.378 33.281 31.823 0.133 0.000 0.992 282 V HN 1.156 nan 8.190 nan 0.000 0.426 283 G N 2.910 111.761 108.800 0.085 0.000 2.502 283 G HA2 0.699 4.657 3.960 -0.004 0.000 0.305 283 G HA3 0.699 4.657 3.960 -0.004 0.000 0.305 283 G C -0.434 174.500 174.900 0.056 0.000 1.190 283 G CA -0.236 44.892 45.100 0.046 0.000 0.933 283 G HN 1.082 nan 8.290 nan 0.000 0.503 284 A N 0.052 122.889 122.820 0.028 0.000 2.318 284 A HA 0.692 5.009 4.320 -0.004 0.000 0.324 284 A C 0.036 177.603 177.584 -0.029 0.000 1.170 284 A CA -0.694 51.369 52.037 0.044 0.000 0.810 284 A CB 0.585 19.670 19.000 0.142 0.000 1.198 284 A HN 1.087 nan 8.150 nan 0.000 0.484 285 I N -0.298 120.309 120.570 0.062 0.000 2.793 285 I HA 0.796 4.964 4.170 -0.004 0.000 0.313 285 I C -0.337 175.891 176.117 0.184 0.000 0.998 285 I CA -0.932 60.433 61.300 0.108 0.000 1.140 285 I CB 1.726 39.846 38.000 0.199 0.000 1.327 285 I HN 0.640 nan 8.210 nan 0.000 0.491 286 D N 1.466 121.943 120.400 0.128 0.000 2.487 286 D HA 0.243 4.881 4.640 -0.004 0.000 0.262 286 D C 0.870 177.125 176.300 -0.075 0.000 1.130 286 D CA -0.383 53.684 54.000 0.112 0.000 1.038 286 D CB 1.084 41.883 40.800 -0.002 0.000 1.142 286 D HN 0.634 nan 8.370 nan 0.000 0.575 287 S N -0.865 114.498 115.700 -0.563 0.000 2.500 287 S HA -0.131 4.337 4.470 -0.004 0.000 0.239 287 S C 0.739 175.052 174.600 -0.478 0.000 0.989 287 S CA 0.256 57.791 58.200 -1.108 0.000 0.951 287 S CB -0.598 61.790 63.200 -1.353 0.000 0.759 287 S HN 0.471 nan 8.310 nan 0.000 0.523 288 N N 1.309 119.859 118.700 -0.250 0.000 2.268 288 N HA 0.111 4.849 4.740 -0.004 0.000 0.204 288 N C -0.525 174.945 175.510 -0.066 0.000 1.124 288 N CA 0.369 53.335 53.050 -0.139 0.000 0.838 288 N CB 0.049 38.475 38.487 -0.102 0.000 0.994 288 N HN 0.202 nan 8.380 nan 0.000 0.489 289 D N -0.064 120.318 120.400 -0.029 0.000 3.079 289 D HA -0.174 4.464 4.640 -0.004 0.000 0.214 289 D C -0.533 175.844 176.300 0.127 0.000 1.145 289 D CA 0.825 54.851 54.000 0.043 0.000 0.958 289 D CB -1.824 38.969 40.800 -0.013 0.000 1.117 289 D HN 0.456 nan 8.370 nan 0.000 0.416 290 N N -0.081 118.669 118.700 0.083 0.000 2.530 290 N HA 0.382 5.120 4.740 -0.004 0.000 0.277 290 N C 0.210 175.745 175.510 0.043 0.000 1.168 290 N CA -0.713 52.392 53.050 0.091 0.000 0.979 290 N CB 0.983 39.467 38.487 -0.004 0.000 1.141 290 N HN 0.055 nan 8.380 nan 0.000 0.459 291 I N 2.038 122.542 120.570 -0.111 0.000 2.648 291 I HA 0.097 4.265 4.170 -0.004 0.000 0.284 291 I C 0.147 176.093 176.117 -0.286 0.000 1.153 291 I CA 0.044 61.166 61.300 -0.296 0.000 1.426 291 I CB 0.217 37.867 38.000 -0.584 0.000 1.381 291 I HN 0.583 nan 8.210 nan 0.000 0.571 292 A N 5.111 127.700 122.820 -0.385 0.000 2.477 292 A HA 0.269 4.587 4.320 -0.004 0.000 0.246 292 A C 1.348 178.588 177.584 -0.573 0.000 1.078 292 A CA 0.425 52.094 52.037 -0.614 0.000 0.770 292 A CB -0.090 18.134 19.000 -1.292 0.000 1.011 292 A HN 0.984 nan 8.150 nan 0.000 0.494 293 S N 1.909 117.370 115.700 -0.399 0.000 2.383 293 S HA -0.243 4.225 4.470 -0.004 0.000 0.229 293 S C 1.347 175.859 174.600 -0.146 0.000 1.030 293 S CA 1.897 59.970 58.200 -0.212 0.000 1.002 293 S CB -0.853 62.300 63.200 -0.077 0.000 0.829 293 S HN 1.184 nan 8.310 nan 0.000 0.467 294 F N 2.027 121.964 119.950 -0.021 0.000 2.661 294 F HA 0.427 4.953 4.527 -0.003 0.000 0.298 294 F C 1.047 176.834 175.800 -0.022 0.000 1.137 294 F CA -0.352 57.638 58.000 -0.016 0.000 1.454 294 F CB -1.130 37.869 39.000 -0.001 0.000 1.103 294 F HN 0.116 nan 8.300 nan 0.000 0.577 295 S N 1.830 117.442 115.700 -0.147 0.000 2.515 295 S HA 0.047 4.515 4.470 -0.004 0.000 0.285 295 S C 0.163 174.756 174.600 -0.011 0.000 1.265 295 S CA -0.457 57.728 58.200 -0.024 0.000 1.079 295 S CB -0.749 62.325 63.200 -0.211 0.000 0.877 295 S HN 0.498 nan 8.310 nan 0.000 0.493 296 N N 4.154 122.879 118.700 0.042 0.000 2.412 296 N HA 0.039 4.776 4.740 -0.004 0.000 0.254 296 N C 0.270 175.755 175.510 -0.040 0.000 1.232 296 N CA -0.366 52.684 53.050 -0.000 0.000 0.880 296 N CB 0.419 38.906 38.487 0.000 0.000 1.076 296 N HN 0.482 nan 8.380 nan 0.000 0.458 297 R N 1.421 121.887 120.500 -0.057 0.000 2.580 297 R HA 0.107 4.445 4.340 -0.004 0.000 0.267 297 R C 0.353 176.631 176.300 -0.037 0.000 1.125 297 R CA -0.243 55.808 56.100 -0.082 0.000 1.188 297 R CB -0.110 30.135 30.300 -0.092 0.000 1.155 297 R HN 0.663 nan 8.270 nan 0.000 0.586 298 Q N -1.139 118.640 119.800 -0.035 0.000 2.468 298 Q HA -0.160 4.178 4.340 -0.004 0.000 0.289 298 Q C -1.982 174.149 176.000 0.217 0.000 1.299 298 Q CA 0.303 56.191 55.803 0.143 0.000 0.838 298 Q CB -1.441 27.416 28.738 0.199 0.000 1.195 298 Q HN 0.464 nan 8.270 nan 0.000 0.456 299 P HA -0.004 nan 4.420 nan 0.000 0.279 299 P C 0.316 177.873 177.300 0.429 0.000 1.282 299 P CA -0.054 63.160 63.100 0.190 0.000 0.788 299 P CB 0.783 32.538 31.700 0.092 0.000 1.139 300 E N -0.678 119.802 120.200 0.467 0.000 2.086 300 E HA 0.023 4.371 4.350 -0.004 0.000 0.190 300 E C 0.536 177.447 176.600 0.517 0.000 0.975 300 E CA 0.660 57.464 56.400 0.673 0.000 0.813 300 E CB 0.256 30.340 29.700 0.641 0.000 0.768 300 E HN 0.339 nan 8.360 nan 0.000 0.457 301 V N -1.994 118.128 119.914 0.346 0.000 3.165 301 V HA 0.681 4.799 4.120 -0.004 0.000 0.309 301 V C -0.684 175.515 176.094 0.175 0.000 1.267 301 V CA -0.483 61.977 62.300 0.267 0.000 1.067 301 V CB 1.646 33.630 31.823 0.269 0.000 1.082 301 V HN 0.152 nan 8.190 nan 0.000 0.451 302 S N -0.442 115.347 115.700 0.149 0.000 2.627 302 S HA 1.043 5.510 4.470 -0.004 0.000 0.283 302 S C -0.445 174.209 174.600 0.090 0.000 1.127 302 S CA -0.248 58.023 58.200 0.118 0.000 0.863 302 S CB 1.686 64.971 63.200 0.141 0.000 1.121 302 S HN 2.612 nan 8.310 nan 0.000 0.479 303 A N 0.280 123.131 122.820 0.051 0.000 2.586 303 A HA 0.865 5.183 4.320 -0.004 0.000 0.290 303 A C -3.426 174.083 177.584 -0.126 0.000 1.086 303 A CA -1.631 50.377 52.037 -0.049 0.000 0.665 303 A CB 0.364 19.344 19.000 -0.034 0.000 1.279 303 A HN 0.565 nan 8.150 nan 0.000 0.423 304 P HA 0.264 nan 4.420 nan 0.000 0.260 304 P C 0.666 177.841 177.300 -0.207 0.000 1.185 304 P CA 1.188 64.031 63.100 -0.428 0.000 0.763 304 P CB 0.543 31.538 31.700 -1.174 0.000 0.776 305 G N 1.888 110.747 108.800 0.098 0.000 4.596 305 G HA2 0.309 4.267 3.960 -0.004 0.000 0.276 305 G HA3 0.309 4.267 3.960 -0.004 0.000 0.276 305 G C -0.685 174.419 174.900 0.341 0.000 1.013 305 G CA 0.031 45.260 45.100 0.215 0.000 0.778 305 G HN 0.393 nan 8.290 nan 0.000 0.389 306 V N 0.828 120.972 119.914 0.383 0.000 2.709 306 V HA 0.418 4.535 4.120 -0.004 0.000 0.308 306 V C -0.533 175.826 176.094 0.441 0.000 1.062 306 V CA -0.867 61.661 62.300 0.380 0.000 0.901 306 V CB 1.834 33.836 31.823 0.299 0.000 1.003 306 V HN 0.298 nan 8.190 nan 0.000 0.425 307 D N 2.633 123.225 120.400 0.320 0.000 2.697 307 D HA -0.146 4.492 4.640 -0.004 0.000 0.238 307 D C -0.334 176.209 176.300 0.404 0.000 1.152 307 D CA 0.660 54.852 54.000 0.320 0.000 0.666 307 D CB -0.410 40.568 40.800 0.298 0.000 1.037 307 D HN 0.231 nan 8.370 nan 0.000 0.423 308 I N 1.309 122.057 120.570 0.297 0.000 2.307 308 I HA 0.205 4.373 4.170 -0.004 0.000 0.289 308 I C 0.679 176.956 176.117 0.268 0.000 1.021 308 I CA -0.877 60.564 61.300 0.235 0.000 1.224 308 I CB 0.984 39.135 38.000 0.251 0.000 1.376 308 I HN 0.038 nan 8.210 nan 0.000 0.470 309 L N 6.820 128.147 121.223 0.172 0.000 2.290 309 L HA 0.532 4.870 4.340 -0.004 0.000 0.284 309 L C 0.168 177.035 176.870 -0.005 0.000 1.078 309 L CA 0.989 55.916 54.840 0.145 0.000 0.815 309 L CB 1.060 43.189 42.059 0.116 0.000 1.162 309 L HN 0.702 nan 8.230 nan 0.000 0.435 310 S N 1.738 117.385 115.700 -0.088 0.000 2.790 310 S HA 0.639 5.107 4.470 -0.004 0.000 0.292 310 S C -0.766 173.828 174.600 -0.010 0.000 1.197 310 S CA -0.068 57.969 58.200 -0.272 0.000 0.851 310 S CB 0.947 63.589 63.200 -0.929 0.000 1.217 310 S HN 0.891 nan 8.310 nan 0.000 0.526 311 T N 0.548 115.039 114.554 -0.105 0.000 2.926 311 T HA 0.526 4.873 4.350 -0.004 0.000 0.307 311 T C -0.918 173.805 174.700 0.039 0.000 1.059 311 T CA 0.145 62.121 62.100 -0.206 0.000 1.122 311 T CB 0.376 68.899 68.868 -0.574 0.000 0.972 311 T HN 0.535 nan 8.240 nan 0.000 0.545 312 Y N 1.630 121.856 120.300 -0.123 0.000 2.581 312 Y HA 0.466 5.015 4.550 -0.001 0.000 0.337 312 Y C -2.822 173.078 175.900 0.001 0.000 1.108 312 Y CA -2.403 55.700 58.100 0.005 0.000 1.033 312 Y CB 2.286 40.788 38.460 0.070 0.000 1.318 312 Y HN 0.518 nan 8.280 nan 0.000 0.459 313 P HA 0.156 nan 4.420 nan 0.000 0.274 313 P C -1.339 175.920 177.300 -0.069 0.000 1.231 313 P CA -0.020 62.985 63.100 -0.158 0.000 0.790 313 P CB 0.714 32.266 31.700 -0.246 0.000 0.951 314 D N 1.527 121.879 120.400 -0.079 0.000 2.349 314 D HA 0.155 4.793 4.640 -0.004 0.000 0.232 314 D C -0.363 175.808 176.300 -0.215 0.000 1.071 314 D CA 0.021 53.936 54.000 -0.142 0.000 0.832 314 D CB -0.143 40.580 40.800 -0.128 0.000 1.086 314 D HN 0.293 nan 8.370 nan 0.000 0.504 315 D N 1.271 121.439 120.400 -0.387 0.000 2.751 315 D HA -0.207 4.431 4.640 -0.004 0.000 0.233 315 D C -0.157 175.759 176.300 -0.640 0.000 1.149 315 D CA 0.968 54.470 54.000 -0.831 0.000 0.682 315 D CB -1.401 39.080 40.800 -0.532 0.000 1.068 315 D HN 0.242 nan 8.370 nan 0.000 0.429 316 S N -1.817 113.655 115.700 -0.380 0.000 3.137 316 S HA 0.819 5.286 4.470 -0.004 0.000 0.292 316 S C -1.346 172.838 174.600 -0.693 0.000 1.041 316 S CA -0.572 57.439 58.200 -0.314 0.000 0.956 316 S CB 1.234 64.430 63.200 -0.008 0.000 1.360 316 S HN 0.112 nan 8.310 nan 0.000 0.690 317 Y N -0.073 120.364 120.300 0.227 0.000 2.581 317 Y HA 0.734 5.282 4.550 -0.002 0.000 0.337 317 Y C -0.606 175.362 175.900 0.114 0.000 1.108 317 Y CA -0.725 57.482 58.100 0.178 0.000 1.033 317 Y CB 1.870 40.394 38.460 0.107 0.000 1.318 317 Y HN 0.681 nan 8.280 nan 0.000 0.459 318 E N -0.292 120.026 120.200 0.197 0.000 2.401 318 E HA 0.580 4.927 4.350 -0.004 0.000 0.280 318 E C -1.760 174.905 176.600 0.109 0.000 1.039 318 E CA -0.714 55.673 56.400 -0.021 0.000 0.814 318 E CB 2.034 31.383 29.700 -0.584 0.000 1.275 318 E HN 0.512 nan 8.360 nan 0.000 0.448 319 T N 2.587 117.159 114.554 0.030 0.000 2.770 319 T HA 0.703 5.051 4.350 -0.004 0.000 0.283 319 T C -0.495 174.190 174.700 -0.024 0.000 0.988 319 T CA -0.476 61.683 62.100 0.099 0.000 0.957 319 T CB 0.121 69.048 68.868 0.098 0.000 0.930 319 T HN 0.288 nan 8.240 nan 0.000 0.443 320 L N 3.053 124.254 121.223 -0.038 0.000 2.341 320 L HA 0.762 5.100 4.340 -0.004 0.000 0.254 320 L C -0.450 176.422 176.870 0.003 0.000 1.040 320 L CA -1.378 53.380 54.840 -0.137 0.000 0.837 320 L CB 2.204 43.995 42.059 -0.445 0.000 1.425 320 L HN 0.601 nan 8.230 nan 0.000 0.414 321 M N -0.049 119.546 119.600 -0.009 0.000 2.619 321 M HA 0.988 5.466 4.480 -0.004 0.000 0.297 321 M C -0.519 175.754 176.300 -0.045 0.000 1.229 321 M CA -0.454 54.891 55.300 0.074 0.000 0.860 321 M CB 2.673 35.361 32.600 0.146 0.000 1.741 321 M HN 0.597 nan 8.290 nan 0.000 0.462 322 G N 0.311 109.151 108.800 0.067 0.000 2.350 322 G HA2 0.196 4.153 3.960 -0.004 0.000 0.305 322 G HA3 0.196 4.153 3.960 -0.004 0.000 0.305 322 G C -0.064 174.983 174.900 0.245 0.000 1.479 322 G CA -0.155 44.913 45.100 -0.052 0.000 0.949 322 G HN 1.061 nan 8.290 nan 0.000 0.651 323 T N -1.524 113.196 114.554 0.277 0.000 3.007 323 T HA 0.193 4.541 4.350 -0.004 0.000 0.270 323 T C 2.480 177.283 174.700 0.172 0.000 1.107 323 T CA 1.994 64.238 62.100 0.240 0.000 1.118 323 T CB -0.072 68.918 68.868 0.204 0.000 0.889 323 T HN 1.736 nan 8.240 nan 0.000 0.506 324 A N 1.492 124.408 122.820 0.159 0.000 1.972 324 A HA 0.068 4.386 4.320 -0.004 0.000 0.219 324 A C 2.194 179.842 177.584 0.107 0.000 1.169 324 A CA 1.574 53.705 52.037 0.158 0.000 0.635 324 A CB -0.678 18.496 19.000 0.290 0.000 0.810 324 A HN 0.474 nan 8.150 nan 0.000 0.446 325 M N -0.583 119.097 119.600 0.133 0.000 2.349 325 M HA 0.169 4.647 4.480 -0.004 0.000 0.266 325 M C 2.252 178.707 176.300 0.259 0.000 1.076 325 M CA 1.203 56.611 55.300 0.179 0.000 1.126 325 M CB -0.536 32.189 32.600 0.208 0.000 1.392 325 M HN 0.390 nan 8.290 nan 0.000 0.440 326 A N -0.784 122.168 122.820 0.220 0.000 1.929 326 A HA -0.089 4.229 4.320 -0.004 0.000 0.216 326 A C 2.271 179.991 177.584 0.227 0.000 1.176 326 A CA 1.915 54.075 52.037 0.204 0.000 0.628 326 A CB -1.125 17.953 19.000 0.129 0.000 0.816 326 A HN 0.417 nan 8.150 nan 0.000 0.444 327 T N 1.028 115.686 114.554 0.174 0.000 2.635 327 T HA -0.106 4.242 4.350 -0.004 0.000 0.267 327 T C -0.219 174.554 174.700 0.122 0.000 1.040 327 T CA 1.864 64.047 62.100 0.139 0.000 1.156 327 T CB -1.128 67.812 68.868 0.119 0.000 0.863 327 T HN 0.507 nan 8.240 nan 0.000 0.430 328 P HA -0.110 nan 4.420 nan 0.000 0.220 328 P C 0.718 178.010 177.300 -0.013 0.000 1.148 328 P CA 1.379 64.486 63.100 0.011 0.000 0.803 328 P CB -0.167 31.498 31.700 -0.059 0.000 0.782 329 H N -0.203 118.873 119.070 0.009 0.000 2.319 329 H HA -0.091 4.463 4.556 -0.003 0.000 0.299 329 H C 2.118 177.462 175.328 0.026 0.000 1.092 329 H CA 1.526 57.577 56.048 0.004 0.000 1.302 329 H CB -1.167 28.583 29.762 -0.021 0.000 1.373 329 H HN -0.104 nan 8.280 nan 0.000 0.497 330 V N -0.077 119.939 119.914 0.170 0.000 2.295 330 V HA -0.259 3.859 4.120 -0.004 0.000 0.246 330 V C 2.302 178.447 176.094 0.086 0.000 1.049 330 V CA 2.054 64.426 62.300 0.120 0.000 1.024 330 V CB -0.564 31.334 31.823 0.125 0.000 0.648 330 V HN 0.418 nan 8.190 nan 0.000 0.447 331 S N 0.673 116.418 115.700 0.074 0.000 2.383 331 S HA -0.164 4.304 4.470 -0.004 0.000 0.229 331 S C 2.079 176.700 174.600 0.035 0.000 1.030 331 S CA 1.424 59.654 58.200 0.050 0.000 1.002 331 S CB -0.764 62.460 63.200 0.040 0.000 0.829 331 S HN 0.709 nan 8.310 nan 0.000 0.467 332 G N 1.266 110.086 108.800 0.032 0.000 2.418 332 G HA2 -0.158 3.800 3.960 -0.004 0.000 0.217 332 G HA3 -0.158 3.800 3.960 -0.004 0.000 0.217 332 G C 1.443 176.379 174.900 0.059 0.000 1.158 332 G CA 0.989 46.110 45.100 0.034 0.000 0.771 332 G HN 0.435 nan 8.290 nan 0.000 0.545 333 V N 0.494 120.448 119.914 0.067 0.000 2.343 333 V HA -0.165 3.953 4.120 -0.004 0.000 0.247 333 V C 3.024 179.146 176.094 0.047 0.000 1.051 333 V CA 1.472 63.810 62.300 0.063 0.000 1.036 333 V CB -0.362 31.499 31.823 0.063 0.000 0.654 333 V HN 0.249 nan 8.190 nan 0.000 0.451 334 V N 0.285 120.222 119.914 0.038 0.000 2.343 334 V HA -0.246 3.872 4.120 -0.004 0.000 0.247 334 V C 2.700 178.807 176.094 0.022 0.000 1.051 334 V CA 1.912 64.225 62.300 0.022 0.000 1.036 334 V CB -1.111 30.725 31.823 0.022 0.000 0.654 334 V HN 0.558 nan 8.190 nan 0.000 0.451 335 A N -0.038 122.797 122.820 0.024 0.000 1.883 335 A HA -0.188 4.130 4.320 -0.004 0.000 0.217 335 A C 2.218 179.825 177.584 0.038 0.000 1.186 335 A CA 1.952 53.999 52.037 0.016 0.000 0.624 335 A CB -0.586 18.417 19.000 0.005 0.000 0.822 335 A HN 0.498 nan 8.150 nan 0.000 0.444 336 L N -0.622 120.637 121.223 0.059 0.000 2.012 336 L HA -0.217 4.121 4.340 -0.004 0.000 0.210 336 L C 2.537 179.457 176.870 0.083 0.000 1.073 336 L CA 1.457 56.347 54.840 0.083 0.000 0.748 336 L CB -0.599 41.524 42.059 0.106 0.000 0.891 336 L HN 0.388 nan 8.230 nan 0.000 0.431 337 I N -0.709 119.900 120.570 0.065 0.000 2.127 337 I HA -0.319 3.849 4.170 -0.004 0.000 0.241 337 I C 2.763 178.942 176.117 0.103 0.000 1.075 337 I CA 1.276 62.617 61.300 0.068 0.000 1.334 337 I CB -0.345 37.665 38.000 0.018 0.000 1.040 337 I HN 0.378 nan 8.210 nan 0.000 0.405 338 Q N 0.411 120.255 119.800 0.074 0.000 2.119 338 Q HA -0.113 4.224 4.340 -0.004 0.000 0.201 338 Q C 2.429 178.533 176.000 0.173 0.000 0.972 338 Q CA 1.668 57.536 55.803 0.107 0.000 0.847 338 Q CB -0.423 28.339 28.738 0.040 0.000 0.903 338 Q HN 0.580 nan 8.270 nan 0.000 0.433 339 A N 1.295 124.186 122.820 0.118 0.000 1.877 339 A HA -0.077 4.241 4.320 -0.004 0.000 0.216 339 A C 2.364 180.050 177.584 0.169 0.000 1.186 339 A CA 1.948 54.059 52.037 0.122 0.000 0.620 339 A CB -0.751 18.291 19.000 0.070 0.000 0.822 339 A HN 0.358 nan 8.150 nan 0.000 0.443 340 A N -1.848 121.063 122.820 0.152 0.000 1.902 340 A HA -0.139 4.179 4.320 -0.004 0.000 0.217 340 A C 2.163 179.844 177.584 0.160 0.000 1.181 340 A CA 1.718 53.833 52.037 0.130 0.000 0.623 340 A CB -0.791 18.281 19.000 0.119 0.000 0.818 340 A HN 0.663 nan 8.150 nan 0.000 0.443 341 Y N -1.901 118.467 120.300 0.114 0.000 2.242 341 Y HA -0.187 4.361 4.550 -0.004 0.000 0.291 341 Y C 2.205 178.214 175.900 0.182 0.000 1.137 341 Y CA 1.900 60.109 58.100 0.183 0.000 1.181 341 Y CB -0.373 38.207 38.460 0.201 0.000 0.989 341 Y HN 0.452 nan 8.280 nan 0.000 0.527 342 Y N 0.492 120.922 120.300 0.216 0.000 2.220 342 Y HA -0.239 4.309 4.550 -0.003 0.000 0.291 342 Y C 2.716 178.618 175.900 0.004 0.000 1.129 342 Y CA 1.980 60.148 58.100 0.114 0.000 1.161 342 Y CB -0.438 38.080 38.460 0.095 0.000 0.997 342 Y HN 0.208 nan 8.280 nan 0.000 0.522 343 Q N 0.537 120.422 119.800 0.141 0.000 2.077 343 Q HA -0.298 4.040 4.340 -0.004 0.000 0.206 343 Q C 2.280 178.178 176.000 -0.169 0.000 0.989 343 Q CA 2.386 58.199 55.803 0.017 0.000 0.853 343 Q CB -0.185 28.570 28.738 0.028 0.000 0.907 343 Q HN 0.460 nan 8.270 nan 0.000 0.418 344 K N -1.263 118.957 120.400 -0.300 0.000 2.098 344 K HA -0.097 4.221 4.320 -0.004 0.000 0.203 344 K C 0.986 177.135 176.600 -0.751 0.000 1.051 344 K CA 1.067 57.000 56.287 -0.591 0.000 0.957 344 K CB 0.141 32.136 32.500 -0.843 0.000 0.738 344 K HN 0.303 nan 8.250 nan 0.000 0.447 345 Y N -1.094 118.986 120.300 -0.367 0.000 2.445 345 Y HA 0.265 4.812 4.550 -0.004 0.000 0.247 345 Y C 1.015 176.680 175.900 -0.392 0.000 1.129 345 Y CA -0.060 57.805 58.100 -0.392 0.000 1.251 345 Y CB 1.471 39.588 38.460 -0.572 0.000 1.176 345 Y HN 0.261 nan 8.280 nan 0.000 0.522 346 G N 1.827 110.336 108.800 -0.484 0.000 2.198 346 G HA2 -0.310 3.648 3.960 -0.004 0.000 0.260 346 G HA3 -0.310 3.648 3.960 -0.004 0.000 0.260 346 G C -0.057 174.474 174.900 -0.615 0.000 1.025 346 G CA 0.804 45.390 45.100 -0.856 0.000 0.769 346 G HN 0.501 nan 8.290 nan 0.000 0.507 347 K N -1.138 119.110 120.400 -0.254 0.000 2.555 347 K HA 0.794 5.111 4.320 -0.004 0.000 0.279 347 K C 0.061 176.951 176.600 0.483 0.000 0.986 347 K CA -1.122 55.275 56.287 0.183 0.000 0.880 347 K CB 1.715 34.311 32.500 0.160 0.000 1.474 347 K HN 0.649 nan 8.250 nan 0.000 0.433 348 I N -1.268 119.540 120.570 0.398 0.000 2.822 348 I HA 0.469 4.637 4.170 -0.004 0.000 0.312 348 I C -0.681 175.465 176.117 0.048 0.000 1.011 348 I CA -1.473 59.997 61.300 0.284 0.000 1.105 348 I CB 1.152 39.247 38.000 0.159 0.000 1.291 348 I HN 0.482 nan 8.210 nan 0.000 0.474 349 L N 2.946 124.031 121.223 -0.230 0.000 2.436 349 L HA 0.423 4.761 4.340 -0.004 0.000 0.265 349 L C -2.035 174.723 176.870 -0.186 0.000 1.168 349 L CA -1.504 53.116 54.840 -0.367 0.000 0.815 349 L CB 0.382 42.110 42.059 -0.552 0.000 1.109 349 L HN 0.462 nan 8.230 nan 0.000 0.462 350 P HA 0.006 nan 4.420 nan 0.000 0.271 350 P C 0.685 177.901 177.300 -0.141 0.000 1.233 350 P CA -0.379 62.639 63.100 -0.136 0.000 0.789 350 P CB 0.627 32.264 31.700 -0.104 0.000 0.951 351 V N 0.368 120.183 119.914 -0.165 0.000 2.270 351 V HA 0.047 4.165 4.120 -0.004 0.000 0.245 351 V C 1.325 177.413 176.094 -0.011 0.000 1.043 351 V CA 2.251 64.486 62.300 -0.108 0.000 1.014 351 V CB -1.770 29.933 31.823 -0.199 0.000 0.645 351 V HN 1.086 nan 8.190 nan 0.000 0.447 352 G N 0.225 109.050 108.800 0.042 0.000 2.728 352 G HA2 -0.071 3.886 3.960 -0.004 0.000 0.294 352 G HA3 -0.071 3.886 3.960 -0.004 0.000 0.294 352 G C -0.112 174.912 174.900 0.207 0.000 1.342 352 G CA -0.077 45.077 45.100 0.090 0.000 0.866 352 G HN 0.974 nan 8.290 nan 0.000 0.534 353 T N -3.071 111.585 114.554 0.170 0.000 2.910 353 T HA 0.637 4.985 4.350 -0.004 0.000 0.287 353 T C 1.101 175.982 174.700 0.302 0.000 1.050 353 T CA 0.493 62.729 62.100 0.226 0.000 1.011 353 T CB 1.769 70.746 68.868 0.181 0.000 1.195 353 T HN 1.571 nan 8.240 nan 0.000 0.540 354 F N 1.085 121.158 119.950 0.205 0.000 2.126 354 F HA -0.050 4.475 4.527 -0.004 0.000 0.299 354 F C 1.616 177.536 175.800 0.200 0.000 1.096 354 F CA 1.828 59.967 58.000 0.231 0.000 1.255 354 F CB -0.323 38.727 39.000 0.082 0.000 0.997 354 F HN 0.556 nan 8.300 nan 0.000 0.479 355 D N 0.016 120.495 120.400 0.131 0.000 2.347 355 D HA -0.066 4.572 4.640 -0.004 0.000 0.213 355 D C 0.268 176.590 176.300 0.037 0.000 0.985 355 D CA 0.450 54.474 54.000 0.039 0.000 0.879 355 D CB -0.636 40.227 40.800 0.104 0.000 0.919 355 D HN 0.252 nan 8.370 nan 0.000 0.526 356 D N 0.562 121.016 120.400 0.090 0.000 2.458 356 D HA -0.015 4.623 4.640 -0.004 0.000 0.243 356 D C 0.943 177.263 176.300 0.033 0.000 1.146 356 D CA 0.148 54.179 54.000 0.052 0.000 0.877 356 D CB 0.532 41.337 40.800 0.010 0.000 1.176 356 D HN 0.201 nan 8.370 nan 0.000 0.461 357 I N 0.281 120.844 120.570 -0.012 0.000 3.426 357 I HA 0.206 4.374 4.170 -0.004 0.000 0.329 357 I C 0.101 176.196 176.117 -0.036 0.000 1.553 357 I CA -0.684 60.593 61.300 -0.038 0.000 1.019 357 I CB 0.182 38.175 38.000 -0.012 0.000 1.376 357 I HN 0.098 nan 8.210 nan 0.000 0.525 358 S N 0.794 116.467 115.700 -0.045 0.000 2.767 358 S HA 0.499 4.967 4.470 -0.004 0.000 0.300 358 S C 0.722 175.284 174.600 -0.062 0.000 1.123 358 S CA -0.627 57.548 58.200 -0.041 0.000 0.992 358 S CB 1.774 64.955 63.200 -0.032 0.000 1.138 358 S HN 0.465 nan 8.310 nan 0.000 0.550 359 K N -0.042 120.330 120.400 -0.047 0.000 2.404 359 K HA 0.271 4.588 4.320 -0.004 0.000 0.194 359 K C 0.270 176.833 176.600 -0.062 0.000 1.023 359 K CA -0.049 56.210 56.287 -0.047 0.000 1.094 359 K CB -0.290 32.201 32.500 -0.015 0.000 0.841 359 K HN 0.376 nan 8.250 nan 0.000 0.523 360 N N 0.864 119.521 118.700 -0.071 0.000 2.235 360 N HA 0.046 4.784 4.740 -0.004 0.000 0.209 360 N C -0.682 174.749 175.510 -0.132 0.000 1.122 360 N CA 0.197 53.195 53.050 -0.087 0.000 0.845 360 N CB 1.200 39.654 38.487 -0.056 0.000 1.004 360 N HN 0.060 nan 8.380 nan 0.000 0.499 361 T N -0.500 113.968 114.554 -0.143 0.000 2.916 361 T HA 0.229 4.577 4.350 -0.004 0.000 0.305 361 T C 1.465 176.056 174.700 -0.180 0.000 1.119 361 T CA -0.514 61.496 62.100 -0.151 0.000 1.008 361 T CB 2.641 71.445 68.868 -0.106 0.000 1.129 361 T HN -0.345 nan 8.240 nan 0.000 0.480 362 V N 3.317 123.126 119.914 -0.175 0.000 2.252 362 V HA -0.206 3.912 4.120 -0.004 0.000 0.249 362 V C 2.571 178.542 176.094 -0.205 0.000 1.056 362 V CA 1.904 64.108 62.300 -0.161 0.000 1.022 362 V CB -0.482 31.273 31.823 -0.112 0.000 0.641 362 V HN 0.728 nan 8.190 nan 0.000 0.445 363 R N -0.165 120.199 120.500 -0.227 0.000 2.092 363 R HA -0.056 4.282 4.340 -0.004 0.000 0.231 363 R C 2.476 178.255 176.300 -0.867 0.000 1.119 363 R CA 1.201 57.031 56.100 -0.450 0.000 0.970 363 R CB -0.799 29.352 30.300 -0.249 0.000 0.864 363 R HN 0.615 nan 8.270 nan 0.000 0.440 364 G N 1.433 109.955 108.800 -0.463 0.000 2.459 364 G HA2 -0.264 3.694 3.960 -0.004 0.000 0.217 364 G HA3 -0.264 3.694 3.960 -0.004 0.000 0.217 364 G C 1.422 176.139 174.900 -0.306 0.000 1.183 364 G CA 0.812 45.707 45.100 -0.341 0.000 0.776 364 G HN 0.169 nan 8.290 nan 0.000 0.552 365 I N 0.386 120.816 120.570 -0.234 0.000 2.208 365 I HA -0.161 4.007 4.170 -0.004 0.000 0.245 365 I C 2.770 178.794 176.117 -0.154 0.000 1.097 365 I CA 0.672 61.880 61.300 -0.154 0.000 1.363 365 I CB -0.217 37.715 38.000 -0.113 0.000 1.051 365 I HN 0.141 nan 8.210 nan 0.000 0.413 366 L N -0.212 120.877 121.223 -0.224 0.000 2.042 366 L HA -0.261 4.077 4.340 -0.004 0.000 0.210 366 L C 2.775 179.595 176.870 -0.083 0.000 1.076 366 L CA 1.303 56.059 54.840 -0.141 0.000 0.749 366 L CB -0.907 41.071 42.059 -0.135 0.000 0.893 366 L HN 0.369 nan 8.230 nan 0.000 0.432 367 H N -0.448 118.475 119.070 -0.246 0.000 2.357 367 H HA -0.044 4.510 4.556 -0.004 0.000 0.301 367 H C 2.200 177.372 175.328 -0.259 0.000 1.082 367 H CA 1.094 56.859 56.048 -0.472 0.000 1.342 367 H CB -0.072 29.007 29.762 -1.139 0.000 1.389 367 H HN 0.209 nan 8.280 nan 0.000 0.511 368 I N 1.155 121.681 120.570 -0.074 0.000 2.761 368 I HA -0.098 4.069 4.170 -0.004 0.000 0.261 368 I C 1.920 178.034 176.117 -0.006 0.000 1.198 368 I CA 1.210 62.491 61.300 -0.032 0.000 1.482 368 I CB -1.112 36.864 38.000 -0.041 0.000 1.100 368 I HN 0.285 nan 8.210 nan 0.000 0.445 369 T N -1.567 112.980 114.554 -0.011 0.000 3.086 369 T HA 0.408 4.755 4.350 -0.004 0.000 0.250 369 T C 0.951 175.662 174.700 0.017 0.000 1.074 369 T CA -0.093 62.008 62.100 0.002 0.000 0.988 369 T CB -0.076 68.788 68.868 -0.006 0.000 0.988 369 T HN 0.159 nan 8.240 nan 0.000 0.530 370 A N 1.712 124.556 122.820 0.039 0.000 2.445 370 A HA 0.373 4.691 4.320 -0.004 0.000 0.242 370 A C 0.241 177.847 177.584 0.036 0.000 1.075 370 A CA -0.459 51.613 52.037 0.058 0.000 0.777 370 A CB -0.040 19.031 19.000 0.119 0.000 1.013 370 A HN 0.343 nan 8.150 nan 0.000 0.493 371 D N 1.237 121.645 120.400 0.013 0.000 2.344 371 D HA 0.141 4.779 4.640 -0.004 0.000 0.253 371 D C -0.664 175.602 176.300 -0.057 0.000 1.255 371 D CA 0.026 54.012 54.000 -0.024 0.000 0.894 371 D CB 0.459 41.237 40.800 -0.036 0.000 1.067 371 D HN 0.432 nan 8.370 nan 0.000 0.492 372 D N 4.399 124.772 120.400 -0.045 0.000 2.359 372 D HA 0.099 4.737 4.640 -0.004 0.000 0.250 372 D C -0.126 176.075 176.300 -0.165 0.000 1.264 372 D CA -0.134 53.828 54.000 -0.063 0.000 0.911 372 D CB 0.114 40.911 40.800 -0.005 0.000 1.056 372 D HN 0.373 nan 8.370 nan 0.000 0.499 373 L N 2.791 123.810 121.223 -0.340 0.000 2.400 373 L HA 0.646 4.983 4.340 -0.004 0.000 0.264 373 L C 1.636 178.243 176.870 -0.438 0.000 1.061 373 L CA -0.472 54.020 54.840 -0.580 0.000 0.799 373 L CB 0.903 42.222 42.059 -1.233 0.000 1.240 373 L HN 0.651 nan 8.230 nan 0.000 0.461 374 G N 1.054 109.677 108.800 -0.295 0.000 2.569 374 G HA2 -0.207 3.751 3.960 -0.004 0.000 0.259 374 G HA3 -0.207 3.751 3.960 -0.004 0.000 0.259 374 G C -2.654 172.237 174.900 -0.015 0.000 1.263 374 G CA -0.863 44.240 45.100 0.005 0.000 0.928 374 G HN 0.468 nan 8.290 nan 0.000 0.572 375 P HA 0.353 nan 4.420 nan 0.000 0.266 375 P C 0.488 177.789 177.300 0.002 0.000 1.195 375 P CA 0.279 63.383 63.100 0.007 0.000 0.768 375 P CB 0.262 31.969 31.700 0.013 0.000 0.838 376 T N 2.606 117.165 114.554 0.008 0.000 2.849 376 T HA 0.342 4.690 4.350 -0.004 0.000 0.289 376 T C 0.697 175.424 174.700 0.044 0.000 1.010 376 T CA 1.643 63.755 62.100 0.019 0.000 1.161 376 T CB -0.709 68.172 68.868 0.022 0.000 0.989 376 T HN 0.895 nan 8.240 nan 0.000 0.523 377 G N 2.895 111.731 108.800 0.061 0.000 2.710 377 G HA2 -0.175 3.782 3.960 -0.004 0.000 0.668 377 G HA3 -0.175 3.782 3.960 -0.004 0.000 0.668 377 G C -0.522 174.436 174.900 0.097 0.000 1.320 377 G CA -0.491 44.674 45.100 0.107 0.000 0.860 377 G HN 0.945 nan 8.290 nan 0.000 0.538 378 W N 1.818 123.044 121.300 -0.123 0.000 2.343 378 W HA 0.425 5.083 4.660 -0.004 0.000 0.337 378 W C 0.731 177.179 176.519 -0.119 0.000 1.320 378 W CA 1.321 58.502 57.345 -0.275 0.000 1.290 378 W CB 0.276 29.361 29.460 -0.625 0.000 1.206 378 W HN 0.947 nan 8.180 nan 0.000 0.565 379 D N 2.607 122.510 120.400 -0.828 0.000 2.579 379 D HA 0.521 5.159 4.640 -0.004 0.000 0.257 379 D C 0.325 175.835 176.300 -1.316 0.000 1.176 379 D CA -0.307 53.270 54.000 -0.706 0.000 0.914 379 D CB 1.171 41.827 40.800 -0.240 0.000 1.431 379 D HN 0.337 nan 8.370 nan 0.000 0.454 380 A N 0.208 122.567 122.820 -0.768 0.000 2.070 380 A HA -0.119 4.198 4.320 -0.004 0.000 0.220 380 A C 1.251 178.567 177.584 -0.448 0.000 1.159 380 A CA 1.496 53.203 52.037 -0.548 0.000 0.656 380 A CB -0.601 18.285 19.000 -0.190 0.000 0.800 380 A HN 0.594 nan 8.150 nan 0.000 0.453 381 D N -1.608 118.515 120.400 -0.461 0.000 2.214 381 D HA 0.005 4.643 4.640 -0.004 0.000 0.217 381 D C 1.142 177.109 176.300 -0.555 0.000 0.973 381 D CA 1.251 54.934 54.000 -0.528 0.000 0.880 381 D CB -0.309 40.076 40.800 -0.691 0.000 1.031 381 D HN 0.608 nan 8.370 nan 0.000 0.468 382 Y N 0.383 120.498 120.300 -0.309 0.000 2.457 382 Y HA 0.313 4.861 4.550 -0.004 0.000 0.263 382 Y C 1.728 177.469 175.900 -0.266 0.000 1.164 382 Y CA 0.069 58.034 58.100 -0.226 0.000 1.274 382 Y CB 0.621 38.976 38.460 -0.175 0.000 1.097 382 Y HN 0.030 nan 8.280 nan 0.000 0.523 383 G N 0.633 109.168 108.800 -0.441 0.000 2.550 383 G HA2 -0.404 3.554 3.960 -0.004 0.000 0.277 383 G HA3 -0.404 3.554 3.960 -0.004 0.000 0.277 383 G C 0.454 175.056 174.900 -0.496 0.000 1.190 383 G CA 0.639 45.374 45.100 -0.607 0.000 0.971 383 G HN 0.339 nan 8.290 nan 0.000 0.559 384 Y N 2.234 122.566 120.300 0.052 0.000 2.509 384 Y HA 0.351 4.899 4.550 -0.004 0.000 0.293 384 Y C 2.068 177.988 175.900 0.033 0.000 1.133 384 Y CA 2.216 60.373 58.100 0.095 0.000 1.283 384 Y CB 0.014 38.533 38.460 0.099 0.000 1.001 384 Y HN 1.563 nan 8.280 nan 0.000 0.555 385 G N -0.890 108.009 108.800 0.165 0.000 2.293 385 G HA2 -0.011 3.947 3.960 -0.004 0.000 0.282 385 G HA3 -0.011 3.947 3.960 -0.004 0.000 0.282 385 G C -1.723 173.238 174.900 0.102 0.000 1.299 385 G CA -0.840 44.309 45.100 0.082 0.000 1.018 385 G HN -0.178 nan 8.290 nan 0.000 0.478 386 V N 1.522 121.461 119.914 0.042 0.000 2.461 386 V HA 0.478 4.595 4.120 -0.004 0.000 0.275 386 V C 1.347 177.471 176.094 0.050 0.000 1.047 386 V CA 0.012 62.341 62.300 0.049 0.000 0.955 386 V CB 0.836 32.670 31.823 0.018 0.000 0.988 386 V HN 1.492 nan 8.190 nan 0.000 0.471 387 V N 3.967 123.919 119.914 0.063 0.000 2.763 387 V HA 0.402 4.520 4.120 -0.004 0.000 0.306 387 V C 0.223 176.339 176.094 0.036 0.000 1.059 387 V CA -0.354 61.982 62.300 0.060 0.000 1.138 387 V CB 0.059 31.926 31.823 0.074 0.000 0.940 387 V HN 0.882 nan 8.190 nan 0.000 0.489 388 R N 3.058 123.574 120.500 0.027 0.000 2.468 388 R HA 0.611 4.949 4.340 -0.004 0.000 0.302 388 R C 0.893 177.198 176.300 0.008 0.000 1.041 388 R CA -0.025 56.082 56.100 0.012 0.000 0.899 388 R CB 1.746 32.048 30.300 0.003 0.000 1.167 388 R HN 0.947 nan 8.270 nan 0.000 0.483 389 A N 2.726 125.550 122.820 0.007 0.000 1.865 389 A HA -0.197 4.120 4.320 -0.004 0.000 0.217 389 A C 2.131 179.711 177.584 -0.006 0.000 1.191 389 A CA 2.105 54.148 52.037 0.010 0.000 0.623 389 A CB -0.415 18.594 19.000 0.015 0.000 0.826 389 A HN 0.774 nan 8.150 nan 0.000 0.444 390 A N -0.269 122.531 122.820 -0.034 0.000 1.892 390 A HA -0.134 4.183 4.320 -0.004 0.000 0.218 390 A C 2.200 179.775 177.584 -0.015 0.000 1.188 390 A CA 1.747 53.760 52.037 -0.039 0.000 0.631 390 A CB -0.706 18.257 19.000 -0.062 0.000 0.822 390 A HN 0.497 nan 8.150 nan 0.000 0.447 391 L N -1.181 120.036 121.223 -0.011 0.000 2.109 391 L HA -0.126 4.212 4.340 -0.004 0.000 0.207 391 L C 3.061 179.934 176.870 0.005 0.000 1.086 391 L CA 0.882 55.720 54.840 -0.003 0.000 0.760 391 L CB -0.571 41.485 42.059 -0.004 0.000 0.910 391 L HN 0.458 nan 8.230 nan 0.000 0.437 392 A N -0.267 122.556 122.820 0.005 0.000 1.930 392 A HA -0.115 4.203 4.320 -0.004 0.000 0.217 392 A C 2.320 179.919 177.584 0.025 0.000 1.175 392 A CA 1.407 53.448 52.037 0.006 0.000 0.627 392 A CB -0.650 18.351 19.000 0.002 0.000 0.815 392 A HN 0.181 nan 8.150 nan 0.000 0.443 393 V N 0.037 119.971 119.914 0.034 0.000 2.427 393 V HA -0.228 3.889 4.120 -0.004 0.000 0.248 393 V C 2.716 178.847 176.094 0.063 0.000 1.051 393 V CA 1.896 64.231 62.300 0.058 0.000 1.048 393 V CB -0.654 31.200 31.823 0.052 0.000 0.666 393 V HN 0.531 nan 8.190 nan 0.000 0.456 394 Q N -0.008 119.816 119.800 0.039 0.000 2.084 394 Q HA -0.133 4.205 4.340 -0.004 0.000 0.202 394 Q C 2.464 178.495 176.000 0.052 0.000 0.978 394 Q CA 1.949 57.775 55.803 0.037 0.000 0.844 394 Q CB -0.691 28.058 28.738 0.019 0.000 0.898 394 Q HN 0.638 nan 8.270 nan 0.000 0.426 395 A N 1.072 123.918 122.820 0.043 0.000 1.933 395 A HA -0.072 4.246 4.320 -0.004 0.000 0.218 395 A C 2.336 179.971 177.584 0.084 0.000 1.175 395 A CA 1.860 53.924 52.037 0.044 0.000 0.628 395 A CB -0.638 18.372 19.000 0.015 0.000 0.814 395 A HN 0.363 nan 8.150 nan 0.000 0.444 396 A N -0.396 122.490 122.820 0.110 0.000 1.902 396 A HA -0.005 4.313 4.320 -0.004 0.000 0.217 396 A C 2.049 179.842 177.584 0.348 0.000 1.181 396 A CA 1.513 53.676 52.037 0.211 0.000 0.623 396 A CB -0.472 18.657 19.000 0.214 0.000 0.818 396 A HN 0.470 nan 8.150 nan 0.000 0.443 397 L N -0.828 120.536 121.223 0.235 0.000 2.509 397 L HA 0.144 4.482 4.340 -0.004 0.000 0.222 397 L C 1.752 178.722 176.870 0.167 0.000 1.123 397 L CA -0.055 54.909 54.840 0.207 0.000 0.856 397 L CB -0.601 41.506 42.059 0.080 0.000 0.985 397 L HN 0.442 nan 8.230 nan 0.000 0.456 398 G N 0.000 108.877 108.800 0.129 0.000 5.446 398 G HA2 0.000 3.958 3.960 -0.004 0.000 0.244 398 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 398 G CA 0.000 45.151 45.100 0.085 0.000 0.502 398 G HN 0.000 nan 8.290 nan 0.000 0.925