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 2i60_1_P DATA FIRST_RESID 82 DATA SEQUENCE SEVKLENVTE NFNMWKNNMV EQMHEDIISL WDQSLKPcVK LTPLcVGAXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXGScNTSVI TQAcPKVSFE PIPIHYcAPA GFAILKcNDK DATA SEQUENCE KFNGTGPcTN VSTVQcTHGI RPVVSTQLLL NGSLAEEEIV IRSENFTNNA DATA SEQUENCE KTIIVQLNES VVINcTGAXX XXXXXXXXXX XXXXXXXXXX XXXXXXXGHc DATA SEQUENCE NLSKTQWENT LEQIAIKLKE QFGNNKTIIF NPSSGGDPEI VTHSFNcGGE DATA SEQUENCE FFYcNSTQLF TWXXXXXXXX XXXXXXXXXX RNITLPcRIK QIINMWQEVG DATA SEQUENCE KAMYAPPIRG QIRcSSNITG LLLTRDGGKD TNGTEIFRPG GGDMRDNWRS DATA SEQUENCE ELYKYKVVKI E 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 82 S HA 0.000 nan 4.470 nan 0.000 0.327 82 S C 0.000 174.600 174.600 0.000 0.000 1.055 82 S CA 0.000 58.200 58.200 0.000 0.000 1.107 82 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 83 E N 0.990 121.190 120.200 0.000 0.000 2.072 83 E HA 0.016 4.366 4.350 -0.001 0.000 0.191 83 E C 0.894 177.494 176.600 0.001 0.000 0.985 83 E CA 1.054 57.455 56.400 0.001 0.000 0.801 83 E CB 0.017 29.718 29.700 0.001 0.000 0.750 83 E HN 0.417 nan 8.360 nan 0.000 0.452 84 V N 1.507 121.421 119.914 0.001 0.000 2.814 84 V HA -0.103 4.017 4.120 -0.001 0.000 0.307 84 V C 0.082 176.177 176.094 0.001 0.000 1.089 84 V CA 0.712 63.012 62.300 0.001 0.000 1.212 84 V CB 0.567 32.390 31.823 -0.000 0.000 0.912 84 V HN 0.082 nan 8.190 nan 0.000 0.497 85 K N 5.106 125.507 120.400 0.001 0.000 2.203 85 K HA 0.498 4.818 4.320 -0.001 0.000 0.251 85 K C -0.716 175.885 176.600 0.002 0.000 0.944 85 K CA -0.815 55.474 56.287 0.002 0.000 0.829 85 K CB 2.013 34.514 32.500 0.003 0.000 1.125 85 K HN 0.693 nan 8.250 nan 0.000 0.430 86 L N 2.209 123.434 121.223 0.002 0.000 2.331 86 L HA 0.273 4.613 4.340 -0.001 0.000 0.278 86 L C -0.413 176.459 176.870 0.003 0.000 1.106 86 L CA 0.261 55.102 54.840 0.002 0.000 0.824 86 L CB 0.687 42.747 42.059 0.002 0.000 1.142 86 L HN 0.719 nan 8.230 nan 0.000 0.443 87 E N 3.761 123.963 120.200 0.004 0.000 2.408 87 E HA 0.322 4.671 4.350 -0.001 0.000 0.275 87 E C -1.366 175.238 176.600 0.006 0.000 0.935 87 E CA -0.944 55.459 56.400 0.006 0.000 0.775 87 E CB 1.515 31.219 29.700 0.006 0.000 1.277 87 E HN 0.622 nan 8.360 nan 0.000 0.455 88 N N 1.510 120.215 118.700 0.008 0.000 2.472 88 N HA 0.115 4.855 4.740 -0.001 0.000 0.277 88 N C -0.670 174.847 175.510 0.013 0.000 1.081 88 N CA -0.222 52.834 53.050 0.009 0.000 0.973 88 N CB 1.797 40.289 38.487 0.009 0.000 1.105 88 N HN 0.275 nan 8.380 nan 0.000 0.470 89 V N 2.658 122.581 119.914 0.014 0.000 2.450 89 V HA 0.004 4.124 4.120 -0.001 0.000 0.281 89 V C 0.640 176.749 176.094 0.026 0.000 1.019 89 V CA 0.329 62.638 62.300 0.016 0.000 1.062 89 V CB 0.326 32.157 31.823 0.013 0.000 0.979 89 V HN 0.672 nan 8.190 nan 0.000 0.477 90 T N 6.137 120.707 114.554 0.027 0.000 2.909 90 T HA 0.485 4.834 4.350 -0.001 0.000 0.286 90 T C -0.559 174.164 174.700 0.038 0.000 1.002 90 T CA -0.486 61.639 62.100 0.042 0.000 1.074 90 T CB 0.747 69.640 68.868 0.041 0.000 0.984 90 T HN 0.872 nan 8.240 nan 0.000 0.495 91 E N 2.938 123.180 120.200 0.070 0.000 2.356 91 E HA 0.382 4.731 4.350 -0.001 0.000 0.275 91 E C -1.153 175.481 176.600 0.058 0.000 0.904 91 E CA -0.823 55.577 56.400 0.000 0.000 0.757 91 E CB 1.859 31.500 29.700 -0.099 0.000 1.232 91 E HN 0.636 nan 8.360 nan 0.000 0.442 92 N N 0.653 119.322 118.700 -0.051 0.000 2.443 92 N HA 0.550 5.290 4.740 -0.001 0.000 0.295 92 N C -1.147 174.328 175.510 -0.058 0.000 1.076 92 N CA -0.187 52.910 53.050 0.080 0.000 0.919 92 N CB 0.792 39.321 38.487 0.070 0.000 1.176 92 N HN 0.177 nan 8.380 nan 0.000 0.487 93 F N 0.310 120.361 119.950 0.167 0.000 2.618 93 F HA 0.570 5.096 4.527 -0.001 0.000 0.332 93 F C 0.314 176.230 175.800 0.193 0.000 1.061 93 F CA -0.857 57.261 58.000 0.197 0.000 0.974 93 F CB 1.393 40.584 39.000 0.319 0.000 1.310 93 F HN 0.285 nan 8.300 nan 0.000 0.491 94 N N 1.509 120.420 118.700 0.353 0.000 3.112 94 N HA 0.061 4.800 4.740 -0.001 0.000 0.231 94 N C 0.220 175.795 175.510 0.108 0.000 1.385 94 N CA -0.088 53.096 53.050 0.224 0.000 0.790 94 N CB 0.687 39.295 38.487 0.202 0.000 1.563 94 N HN 0.774 nan 8.380 nan 0.000 0.613 95 M N -0.224 119.335 119.600 -0.068 0.000 2.337 95 M HA -0.018 4.461 4.480 -0.001 0.000 0.261 95 M C 0.448 176.503 176.300 -0.408 0.000 1.067 95 M CA 1.372 56.503 55.300 -0.281 0.000 1.074 95 M CB -0.378 31.909 32.600 -0.521 0.000 1.395 95 M HN 0.364 nan 8.290 nan 0.000 0.431 96 W N 1.922 123.261 121.300 0.064 0.000 2.584 96 W HA 0.146 4.806 4.660 -0.001 0.000 0.264 96 W C 0.483 177.024 176.519 0.036 0.000 1.264 96 W CA 0.067 57.430 57.345 0.029 0.000 1.306 96 W CB 0.178 29.634 29.460 -0.005 0.000 1.110 96 W HN 0.072 nan 8.180 nan 0.000 0.606 97 K N 1.182 121.696 120.400 0.189 0.000 2.624 97 K HA 0.181 4.501 4.320 -0.001 0.000 0.200 97 K C -1.179 175.471 176.600 0.084 0.000 1.036 97 K CA -0.209 56.155 56.287 0.128 0.000 1.029 97 K CB 0.446 33.018 32.500 0.121 0.000 1.317 97 K HN -0.048 nan 8.250 nan 0.000 0.555 98 N N 1.265 120.004 118.700 0.066 0.000 2.480 98 N HA 0.155 4.894 4.740 -0.001 0.000 0.289 98 N C -0.076 175.450 175.510 0.027 0.000 1.073 98 N CA -0.347 52.731 53.050 0.047 0.000 0.885 98 N CB 0.998 39.520 38.487 0.058 0.000 1.421 98 N HN 0.288 nan 8.380 nan 0.000 0.503 99 N N 2.658 121.359 118.700 0.002 0.000 2.443 99 N HA -0.080 4.660 4.740 -0.001 0.000 0.184 99 N C 1.275 176.745 175.510 -0.066 0.000 1.037 99 N CA 0.975 54.011 53.050 -0.023 0.000 0.896 99 N CB 0.126 38.588 38.487 -0.043 0.000 0.959 99 N HN 0.607 nan 8.380 nan 0.000 0.442 100 M N -0.311 119.237 119.600 -0.087 0.000 2.254 100 M HA -0.088 4.391 4.480 -0.001 0.000 0.265 100 M C 1.966 178.167 176.300 -0.166 0.000 1.066 100 M CA 0.856 56.035 55.300 -0.203 0.000 1.123 100 M CB 0.057 32.541 32.600 -0.194 0.000 1.388 100 M HN 0.007 nan 8.290 nan 0.000 0.425 101 V N 0.262 120.166 119.914 -0.016 0.000 2.343 101 V HA -0.240 3.880 4.120 -0.001 0.000 0.247 101 V C 2.183 178.381 176.094 0.175 0.000 1.051 101 V CA 1.913 64.279 62.300 0.110 0.000 1.036 101 V CB -0.518 31.385 31.823 0.133 0.000 0.654 101 V HN 0.382 nan 8.190 nan 0.000 0.451 102 E N -0.328 119.937 120.200 0.109 0.000 2.150 102 E HA -0.209 4.140 4.350 -0.001 0.000 0.193 102 E C 2.125 178.804 176.600 0.130 0.000 0.985 102 E CA 1.035 57.523 56.400 0.148 0.000 0.814 102 E CB -0.228 29.524 29.700 0.086 0.000 0.752 102 E HN 0.574 nan 8.360 nan 0.000 0.466 103 Q N -0.276 119.527 119.800 0.004 0.000 2.123 103 Q HA -0.028 4.311 4.340 -0.001 0.000 0.199 103 Q C 2.065 178.034 176.000 -0.051 0.000 0.966 103 Q CA 1.561 57.330 55.803 -0.056 0.000 0.845 103 Q CB -0.208 28.416 28.738 -0.190 0.000 0.907 103 Q HN 0.384 nan 8.270 nan 0.000 0.439 104 M N -1.211 118.304 119.600 -0.141 0.000 2.156 104 M HA -0.156 4.324 4.480 -0.001 0.000 0.264 104 M C 1.799 178.005 176.300 -0.157 0.000 1.067 104 M CA 1.875 57.090 55.300 -0.143 0.000 1.131 104 M CB -0.210 32.212 32.600 -0.297 0.000 1.368 104 M HN 0.431 nan 8.290 nan 0.000 0.416 105 H N 0.261 119.324 119.070 -0.012 0.000 2.456 105 H HA -0.168 4.388 4.556 -0.001 0.000 0.296 105 H C 1.924 177.427 175.328 0.292 0.000 1.079 105 H CA 2.254 58.551 56.048 0.415 0.000 1.322 105 H CB 0.021 30.149 29.762 0.611 0.000 1.388 105 H HN 0.563 nan 8.280 nan 0.000 0.538 106 E N -0.428 119.854 120.200 0.136 0.000 2.112 106 E HA -0.135 4.214 4.350 -0.001 0.000 0.190 106 E C 1.214 177.838 176.600 0.040 0.000 0.979 106 E CA 0.986 57.421 56.400 0.057 0.000 0.814 106 E CB 0.137 29.884 29.700 0.079 0.000 0.762 106 E HN 0.508 nan 8.360 nan 0.000 0.460 107 D N 0.932 121.366 120.400 0.055 0.000 2.117 107 D HA -0.134 4.505 4.640 -0.001 0.000 0.198 107 D C 2.009 178.348 176.300 0.064 0.000 0.982 107 D CA 0.691 54.730 54.000 0.064 0.000 0.828 107 D CB -0.101 40.765 40.800 0.109 0.000 0.967 107 D HN 0.240 nan 8.370 nan 0.000 0.464 108 I N 1.049 121.634 120.570 0.026 0.000 2.208 108 I HA -0.220 3.950 4.170 -0.001 0.000 0.245 108 I C 2.475 178.744 176.117 0.253 0.000 1.097 108 I CA 0.830 62.197 61.300 0.111 0.000 1.363 108 I CB -0.921 37.085 38.000 0.011 0.000 1.051 108 I HN 0.071 nan 8.210 nan 0.000 0.413 109 I N 0.536 121.203 120.570 0.162 0.000 2.179 109 I HA -0.283 3.886 4.170 -0.001 0.000 0.242 109 I C 2.595 178.784 176.117 0.120 0.000 1.088 109 I CA 1.249 62.572 61.300 0.038 0.000 1.357 109 I CB -0.342 37.575 38.000 -0.139 0.000 1.051 109 I HN 0.150 nan 8.210 nan 0.000 0.409 110 S N 0.939 116.700 115.700 0.101 0.000 2.359 110 S HA -0.162 4.308 4.470 -0.001 0.000 0.224 110 S C 1.926 176.619 174.600 0.153 0.000 1.035 110 S CA 1.173 59.433 58.200 0.099 0.000 1.018 110 S CB -0.364 62.878 63.200 0.070 0.000 0.876 110 S HN 0.214 nan 8.310 nan 0.000 0.448 111 L N -0.000 121.345 121.223 0.204 0.000 2.046 111 L HA -0.036 4.303 4.340 -0.001 0.000 0.208 111 L C 2.081 179.145 176.870 0.324 0.000 1.077 111 L CA 1.366 56.346 54.840 0.235 0.000 0.747 111 L CB -1.570 40.640 42.059 0.251 0.000 0.896 111 L HN 0.401 nan 8.230 nan 0.000 0.432 112 W N 0.302 121.690 121.300 0.146 0.000 2.379 112 W HA -0.138 4.521 4.660 -0.001 0.000 0.307 112 W C 1.638 178.236 176.519 0.132 0.000 1.200 112 W CA 0.762 58.218 57.345 0.185 0.000 1.297 112 W CB -0.859 28.773 29.460 0.286 0.000 1.140 112 W HN 0.166 nan 8.180 nan 0.000 0.507 113 D N -0.047 120.547 120.400 0.323 0.000 2.488 113 D HA -0.023 4.617 4.640 -0.001 0.000 0.260 113 D C 0.616 176.988 176.300 0.120 0.000 1.273 113 D CA 0.694 54.800 54.000 0.177 0.000 0.912 113 D CB -0.669 40.195 40.800 0.105 0.000 0.982 113 D HN 0.366 nan 8.370 nan 0.000 0.492 114 Q N -3.720 116.154 119.800 0.124 0.000 1.689 114 Q HA 0.211 4.551 4.340 -0.001 0.000 0.164 114 Q C 0.176 176.211 176.000 0.059 0.000 0.800 114 Q CA -0.238 55.610 55.803 0.075 0.000 0.795 114 Q CB -0.471 28.305 28.738 0.062 0.000 1.246 114 Q HN -0.057 nan 8.270 nan 0.000 0.364 115 S N -0.464 115.273 115.700 0.062 0.000 2.583 115 S HA 0.347 4.816 4.470 -0.001 0.000 0.264 115 S C -0.403 174.183 174.600 -0.023 0.000 1.008 115 S CA -0.092 58.113 58.200 0.009 0.000 1.435 115 S CB 0.635 63.827 63.200 -0.012 0.000 1.236 115 S HN 0.206 nan 8.310 nan 0.000 0.669 116 L N 2.138 123.387 121.223 0.043 0.000 2.508 116 L HA 0.332 4.672 4.340 -0.001 0.000 0.276 116 L C -0.779 176.265 176.870 0.291 0.000 1.456 116 L CA 0.006 54.911 54.840 0.108 0.000 0.693 116 L CB 0.619 42.592 42.059 -0.144 0.000 0.965 116 L HN -0.101 nan 8.230 nan 0.000 0.517 117 K N 1.598 122.090 120.400 0.153 0.000 2.383 117 K HA 0.341 4.661 4.320 -0.001 0.000 0.286 117 K C -2.267 174.275 176.600 -0.097 0.000 1.051 117 K CA -1.536 54.789 56.287 0.064 0.000 0.974 117 K CB 0.477 32.991 32.500 0.024 0.000 0.968 117 K HN -0.025 nan 8.250 nan 0.000 0.475 118 P HA 0.014 nan 4.420 nan 0.000 0.272 118 P C 0.169 177.247 177.300 -0.370 0.000 1.223 118 P CA -0.378 62.241 63.100 -0.801 0.000 0.784 118 P CB 0.651 31.912 31.700 -0.732 0.000 0.923 119 c N 0.905 119.312 118.600 -0.321 0.000 2.450 119 c HA 0.064 4.633 4.570 -0.001 0.000 0.279 119 c C 0.949 174.960 174.090 -0.131 0.000 1.335 119 c CA 0.413 56.648 56.329 -0.156 0.000 1.749 119 c CB -0.473 41.976 42.510 -0.100 0.000 1.963 119 c HN 0.321 nan 8.230 nan 0.000 0.501 120 V N 0.583 120.400 119.914 -0.161 0.000 2.711 120 V HA 0.354 4.474 4.120 -0.001 0.000 0.304 120 V C -0.669 175.348 176.094 -0.129 0.000 1.097 120 V CA -0.683 61.548 62.300 -0.114 0.000 0.906 120 V CB 1.926 33.700 31.823 -0.082 0.000 1.015 120 V HN 0.244 nan 8.190 nan 0.000 0.427 121 K N 4.458 124.799 120.400 -0.099 0.000 2.270 121 K HA 0.830 5.149 4.320 -0.001 0.000 0.255 121 K C -1.667 174.897 176.600 -0.059 0.000 0.936 121 K CA -0.649 55.586 56.287 -0.086 0.000 0.809 121 K CB 1.605 34.057 32.500 -0.080 0.000 1.131 121 K HN 0.628 nan 8.250 nan 0.000 0.427 122 L N 3.723 124.916 121.223 -0.050 0.000 2.376 122 L HA 0.510 4.850 4.340 -0.001 0.000 0.275 122 L C -0.842 176.009 176.870 -0.031 0.000 0.987 122 L CA -0.662 54.155 54.840 -0.037 0.000 0.828 122 L CB 2.136 44.175 42.059 -0.033 0.000 1.249 122 L HN 0.844 nan 8.230 nan 0.000 0.409 123 T N 0.340 114.878 114.554 -0.027 0.000 2.894 123 T HA 0.524 4.874 4.350 -0.001 0.000 0.309 123 T C -3.009 171.680 174.700 -0.018 0.000 1.208 123 T CA -2.135 59.951 62.100 -0.023 0.000 1.016 123 T CB 2.033 70.885 68.868 -0.028 0.000 1.192 123 T HN 0.085 nan 8.240 nan 0.000 0.491 124 P HA 0.341 nan 4.420 nan 0.000 0.267 124 P C -1.031 176.263 177.300 -0.010 0.000 1.205 124 P CA -0.495 62.599 63.100 -0.010 0.000 0.765 124 P CB 0.289 31.984 31.700 -0.007 0.000 0.828 125 L N 6.053 127.270 121.223 -0.009 0.000 2.301 125 L HA 0.383 4.722 4.340 -0.001 0.000 0.278 125 L C -0.897 175.969 176.870 -0.006 0.000 1.022 125 L CA -0.307 54.528 54.840 -0.008 0.000 0.854 125 L CB -0.001 42.052 42.059 -0.009 0.000 1.226 125 L HN 0.392 nan 8.230 nan 0.000 0.429 126 c N 3.299 121.896 118.600 -0.005 0.000 2.407 126 c HA 0.921 5.490 4.570 -0.001 0.000 0.366 126 c C 0.449 174.538 174.090 -0.002 0.000 1.213 126 c CA -0.487 55.840 56.329 -0.003 0.000 2.011 126 c CB 1.547 44.056 42.510 -0.002 0.000 2.306 126 c HN 0.748 nan 8.230 nan 0.000 0.527 127 V N -0.931 118.982 119.914 -0.002 0.000 3.105 127 V HA 0.892 5.012 4.120 -0.001 0.000 0.311 127 V C 0.858 176.952 176.094 -0.000 0.000 1.287 127 V CA 0.222 62.521 62.300 -0.001 0.000 1.066 127 V CB 0.754 32.576 31.823 -0.002 0.000 1.105 127 V HN 0.945 nan 8.190 nan 0.000 0.462 128 G N -0.076 108.724 108.800 0.000 0.000 2.459 128 G HA2 0.081 4.041 3.960 -0.001 0.000 0.217 128 G HA3 0.081 4.041 3.960 -0.001 0.000 0.217 128 G C 0.970 175.871 174.900 0.000 0.000 1.183 128 G CA 1.036 46.136 45.100 0.001 0.000 0.776 128 G HN 1.623 nan 8.290 nan 0.000 0.552 195 S N 0.844 116.543 115.700 -0.001 0.000 2.455 195 S HA 0.575 5.044 4.470 -0.001 0.000 0.278 195 S C 0.454 175.052 174.600 -0.003 0.000 1.216 195 S CA -0.441 57.758 58.200 -0.002 0.000 1.055 195 S CB 0.523 63.721 63.200 -0.002 0.000 0.939 195 S HN 0.411 nan 8.310 nan 0.000 0.494 196 c N 3.870 122.468 118.600 -0.003 0.000 2.328 196 c HA 0.647 5.216 4.570 -0.001 0.000 0.378 196 c C 0.962 175.049 174.090 -0.005 0.000 1.249 196 c CA -0.777 55.550 56.329 -0.004 0.000 2.204 196 c CB 0.287 42.795 42.510 -0.004 0.000 2.218 196 c HN 1.035 nan 8.230 nan 0.000 0.564 197 N N -1.524 117.173 118.700 -0.006 0.000 3.278 197 N HA 0.530 5.269 4.740 -0.001 0.000 0.307 197 N C -1.604 173.901 175.510 -0.009 0.000 1.551 197 N CA -0.510 52.535 53.050 -0.007 0.000 0.794 197 N CB 1.896 40.378 38.487 -0.007 0.000 1.770 197 N HN 0.596 nan 8.380 nan 0.000 0.612 198 T N 0.304 114.852 114.554 -0.011 0.000 2.792 198 T HA 0.261 4.610 4.350 -0.001 0.000 0.280 198 T C -0.535 174.156 174.700 -0.015 0.000 0.990 198 T CA -0.326 61.766 62.100 -0.013 0.000 0.960 198 T CB 1.305 70.165 68.868 -0.014 0.000 0.939 198 T HN 0.289 nan 8.240 nan 0.000 0.439 199 S N 2.900 118.590 115.700 -0.017 0.000 2.465 199 S HA 0.432 4.902 4.470 -0.001 0.000 0.279 199 S C -0.221 174.365 174.600 -0.023 0.000 1.201 199 S CA -0.598 57.591 58.200 -0.019 0.000 1.053 199 S CB 0.033 63.221 63.200 -0.019 0.000 0.953 199 S HN 0.483 nan 8.310 nan 0.000 0.488 200 V N 7.817 127.716 119.914 -0.024 0.000 2.334 200 V HA 0.450 4.570 4.120 -0.001 0.000 0.281 200 V C -0.170 175.906 176.094 -0.030 0.000 1.016 200 V CA -0.531 61.752 62.300 -0.028 0.000 0.832 200 V CB 0.935 32.743 31.823 -0.026 0.000 0.999 200 V HN 0.804 nan 8.190 nan 0.000 0.439 201 I N 4.100 124.647 120.570 -0.038 0.000 2.354 201 I HA 0.476 4.646 4.170 -0.001 0.000 0.292 201 I C 0.049 176.138 176.117 -0.048 0.000 0.989 201 I CA -0.066 61.210 61.300 -0.039 0.000 1.188 201 I CB 1.985 39.962 38.000 -0.039 0.000 1.342 201 I HN 0.467 nan 8.210 nan 0.000 0.457 202 T N 6.456 120.985 114.554 -0.041 0.000 2.809 202 T HA 0.483 4.833 4.350 -0.001 0.000 0.284 202 T C -0.747 173.930 174.700 -0.038 0.000 0.992 202 T CA -0.737 61.336 62.100 -0.044 0.000 0.957 202 T CB 1.372 70.218 68.868 -0.036 0.000 0.942 202 T HN 0.670 nan 8.240 nan 0.000 0.439 203 Q N 1.382 121.155 119.800 -0.045 0.000 2.462 203 Q HA 0.775 5.114 4.340 -0.001 0.000 0.285 203 Q C -1.063 174.917 176.000 -0.033 0.000 1.035 203 Q CA -1.471 54.312 55.803 -0.034 0.000 0.799 203 Q CB 1.693 30.413 28.738 -0.030 0.000 1.452 203 Q HN 0.639 nan 8.270 nan 0.000 0.404 204 A N 0.717 123.524 122.820 -0.021 0.000 2.567 204 A HA 0.267 4.587 4.320 -0.001 0.000 0.240 204 A C 0.490 178.065 177.584 -0.015 0.000 1.053 204 A CA 0.167 52.195 52.037 -0.015 0.000 0.755 204 A CB -0.708 18.287 19.000 -0.007 0.000 0.978 204 A HN 0.916 nan 8.150 nan 0.000 0.507 205 c N 1.887 120.480 118.600 -0.013 0.000 3.075 205 c HA 0.546 5.116 4.570 -0.001 0.000 0.262 205 c C -2.433 171.670 174.090 0.021 0.000 1.371 205 c CA -2.402 53.925 56.329 -0.004 0.000 1.594 205 c CB -1.012 41.480 42.510 -0.030 0.000 1.849 205 c HN 0.685 nan 8.230 nan 0.000 0.475 206 P HA -0.017 nan 4.420 nan 0.000 0.260 206 P C 0.459 177.778 177.300 0.032 0.000 1.172 206 P CA 0.786 63.898 63.100 0.020 0.000 0.760 206 P CB 0.590 32.298 31.700 0.013 0.000 0.773 207 K N 3.957 124.374 120.400 0.028 0.000 3.006 207 K HA 0.133 4.453 4.320 -0.001 0.000 0.262 207 K C -0.339 176.268 176.600 0.012 0.000 1.289 207 K CA -0.385 55.922 56.287 0.032 0.000 1.245 207 K CB -0.569 31.950 32.500 0.031 0.000 1.614 207 K HN 0.252 nan 8.250 nan 0.000 0.322 208 V N 2.098 122.014 119.914 0.004 0.000 2.614 208 V HA 0.102 4.221 4.120 -0.001 0.000 0.291 208 V C 0.035 176.112 176.094 -0.028 0.000 1.049 208 V CA -0.287 62.007 62.300 -0.011 0.000 1.038 208 V CB 1.037 32.851 31.823 -0.014 0.000 0.980 208 V HN 0.582 nan 8.190 nan 0.000 0.481 209 S N 6.150 121.834 115.700 -0.026 0.000 2.416 209 S HA 0.518 4.988 4.470 -0.001 0.000 0.302 209 S C -0.221 174.352 174.600 -0.045 0.000 1.120 209 S CA -0.235 57.944 58.200 -0.035 0.000 1.067 209 S CB 0.039 63.228 63.200 -0.020 0.000 1.057 209 S HN 1.291 nan 8.310 nan 0.000 0.518 210 F N 1.493 121.400 119.950 -0.073 0.000 2.484 210 F HA 0.620 5.147 4.527 -0.001 0.000 0.360 210 F C 0.574 176.339 175.800 -0.058 0.000 1.101 210 F CA -1.099 56.854 58.000 -0.079 0.000 1.251 210 F CB -0.206 38.715 39.000 -0.132 0.000 1.132 210 F HN 0.884 nan 8.300 nan 0.000 0.570 211 E N 3.521 123.695 120.200 -0.043 0.000 2.238 211 E HA 0.478 4.828 4.350 -0.001 0.000 0.267 211 E C -2.835 173.749 176.600 -0.026 0.000 0.887 211 E CA -2.028 54.355 56.400 -0.029 0.000 0.769 211 E CB 1.806 31.492 29.700 -0.023 0.000 1.187 211 E HN 0.503 nan 8.360 nan 0.000 0.416 212 P HA -0.025 nan 4.420 nan 0.000 0.251 212 P C -1.014 176.273 177.300 -0.022 0.000 1.154 212 P CA 0.799 63.892 63.100 -0.012 0.000 0.805 212 P CB -0.060 31.638 31.700 -0.004 0.000 0.759 213 I N 6.498 127.051 120.570 -0.028 0.000 2.328 213 I HA 0.232 4.401 4.170 -0.001 0.000 0.287 213 I C -2.000 174.080 176.117 -0.062 0.000 1.012 213 I CA -2.455 58.818 61.300 -0.045 0.000 1.195 213 I CB 1.549 39.522 38.000 -0.046 0.000 1.350 213 I HN 0.117 nan 8.210 nan 0.000 0.464 214 P HA 0.261 nan 4.420 nan 0.000 0.271 214 P C -0.619 176.576 177.300 -0.174 0.000 1.220 214 P CA 0.021 63.057 63.100 -0.107 0.000 0.768 214 P CB 0.525 32.163 31.700 -0.103 0.000 0.848 215 I N 0.150 120.607 120.570 -0.188 0.000 3.145 215 I HA 0.760 4.930 4.170 -0.001 0.000 0.313 215 I C -0.735 175.252 176.117 -0.217 0.000 1.122 215 I CA -1.051 60.100 61.300 -0.248 0.000 0.987 215 I CB 2.747 40.605 38.000 -0.236 0.000 1.236 215 I HN 0.522 nan 8.210 nan 0.000 0.453 216 H N 0.057 118.934 119.070 -0.321 0.000 2.990 216 H HA 0.500 5.055 4.556 -0.001 0.000 0.336 216 H C -2.255 172.810 175.328 -0.438 0.000 1.306 216 H CA -1.007 54.850 56.048 -0.318 0.000 1.118 216 H CB 1.617 31.250 29.762 -0.216 0.000 1.856 216 H HN 0.620 nan 8.280 nan 0.000 0.538 217 Y N 0.635 120.826 120.300 -0.182 0.000 2.331 217 Y HA 0.424 4.973 4.550 -0.001 0.000 0.338 217 Y C -0.242 175.444 175.900 -0.357 0.000 0.992 217 Y CA -0.509 57.448 58.100 -0.239 0.000 1.121 217 Y CB 1.543 39.870 38.460 -0.221 0.000 1.184 217 Y HN 0.596 nan 8.280 nan 0.000 0.469 218 c N 2.497 120.991 118.600 -0.176 0.000 2.397 218 c HA 0.816 5.386 4.570 -0.001 0.000 0.343 218 c C 0.375 174.416 174.090 -0.082 0.000 1.188 218 c CA -1.124 55.082 56.329 -0.206 0.000 1.992 218 c CB 0.708 43.074 42.510 -0.241 0.000 2.358 218 c HN 0.911 nan 8.230 nan 0.000 0.518 219 A N 4.293 127.073 122.820 -0.066 0.000 2.366 219 A HA 0.636 4.956 4.320 -0.001 0.000 0.272 219 A C -1.813 175.791 177.584 0.032 0.000 1.135 219 A CA -0.584 51.451 52.037 -0.003 0.000 0.804 219 A CB -0.219 18.795 19.000 0.023 0.000 1.064 219 A HN 0.782 nan 8.150 nan 0.000 0.499 220 P HA 0.415 nan 4.420 nan 0.000 0.281 220 P C -0.225 177.187 177.300 0.187 0.000 1.281 220 P CA -0.403 62.763 63.100 0.110 0.000 0.811 220 P CB 0.906 32.662 31.700 0.092 0.000 1.154 221 A N 0.100 123.003 122.820 0.138 0.000 2.553 221 A HA 0.373 4.693 4.320 -0.001 0.000 0.258 221 A C 1.409 179.027 177.584 0.057 0.000 1.069 221 A CA 0.910 52.999 52.037 0.087 0.000 0.767 221 A CB -1.866 17.166 19.000 0.053 0.000 0.997 221 A HN 0.928 nan 8.150 nan 0.000 0.512 222 G N 1.253 110.023 108.800 -0.050 0.000 2.175 222 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.244 222 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.244 222 G C -0.072 174.548 174.900 -0.467 0.000 0.982 222 G CA 0.327 45.269 45.100 -0.265 0.000 0.641 222 G HN 0.771 nan 8.290 nan 0.000 0.527 223 F N 0.694 120.636 119.950 -0.014 0.000 2.579 223 F HA 0.827 5.354 4.527 -0.001 0.000 0.324 223 F C 0.417 176.206 175.800 -0.018 0.000 1.058 223 F CA -0.286 57.704 58.000 -0.017 0.000 0.944 223 F CB 2.328 41.318 39.000 -0.018 0.000 1.245 223 F HN 0.379 nan 8.300 nan 0.000 0.477 224 A N 1.718 124.653 122.820 0.193 0.000 2.515 224 A HA 0.861 5.180 4.320 -0.001 0.000 0.296 224 A C -1.418 176.220 177.584 0.089 0.000 1.094 224 A CA -0.657 51.440 52.037 0.100 0.000 0.718 224 A CB 1.286 20.321 19.000 0.059 0.000 1.307 224 A HN 0.682 nan 8.150 nan 0.000 0.408 225 I N 1.918 122.525 120.570 0.061 0.000 2.355 225 I HA 0.259 4.429 4.170 -0.001 0.000 0.288 225 I C -1.043 175.151 176.117 0.130 0.000 0.999 225 I CA -0.633 60.709 61.300 0.070 0.000 1.163 225 I CB 1.306 39.303 38.000 -0.004 0.000 1.316 225 I HN 0.372 nan 8.210 nan 0.000 0.454 226 L N 7.030 128.355 121.223 0.171 0.000 2.334 226 L HA 0.434 4.774 4.340 -0.001 0.000 0.277 226 L C 0.033 177.118 176.870 0.358 0.000 1.075 226 L CA -0.234 54.742 54.840 0.226 0.000 0.804 226 L CB 0.972 43.140 42.059 0.181 0.000 1.174 226 L HN 0.509 nan 8.230 nan 0.000 0.438 227 K N 2.380 122.915 120.400 0.224 0.000 2.471 227 K HA 0.370 4.690 4.320 -0.001 0.000 0.252 227 K C -1.260 175.183 176.600 -0.261 0.000 0.938 227 K CA -0.498 55.787 56.287 -0.004 0.000 0.796 227 K CB 1.604 34.126 32.500 0.038 0.000 1.161 227 K HN 0.658 nan 8.250 nan 0.000 0.425 228 c N 4.127 122.298 118.600 -0.716 0.000 2.527 228 c HA 0.376 4.945 4.570 -0.001 0.000 0.396 228 c C 0.526 174.251 174.090 -0.608 0.000 1.289 228 c CA -0.356 55.424 56.329 -0.914 0.000 2.047 228 c CB -0.542 40.859 42.510 -1.847 0.000 2.568 228 c HN 0.945 nan 8.230 nan 0.000 0.573 229 N N 2.455 120.910 118.700 -0.408 0.000 2.177 229 N HA 0.092 4.831 4.740 -0.001 0.000 0.218 229 N C -0.662 174.737 175.510 -0.186 0.000 1.182 229 N CA -0.143 52.757 53.050 -0.251 0.000 0.882 229 N CB 0.225 38.617 38.487 -0.157 0.000 1.052 229 N HN 0.732 nan 8.380 nan 0.000 0.519 230 D N 1.972 122.231 120.400 -0.235 0.000 2.472 230 D HA 0.023 4.662 4.640 -0.001 0.000 0.237 230 D C 0.580 176.875 176.300 -0.009 0.000 1.141 230 D CA 0.710 54.649 54.000 -0.101 0.000 0.875 230 D CB 1.382 42.136 40.800 -0.077 0.000 1.192 230 D HN -0.055 nan 8.370 nan 0.000 0.450 231 K N 1.497 121.905 120.400 0.013 0.000 2.401 231 K HA -0.006 4.314 4.320 -0.001 0.000 0.278 231 K C 0.687 177.330 176.600 0.072 0.000 1.018 231 K CA -0.157 56.149 56.287 0.032 0.000 0.981 231 K CB 0.623 33.131 32.500 0.013 0.000 0.933 231 K HN 0.399 nan 8.250 nan 0.000 0.477 232 K N 2.434 122.878 120.400 0.074 0.000 3.077 232 K HA -0.208 4.112 4.320 -0.001 0.000 0.264 232 K C -0.591 176.081 176.600 0.119 0.000 1.008 232 K CA -0.045 56.283 56.287 0.068 0.000 0.740 232 K CB -1.028 31.488 32.500 0.027 0.000 1.273 232 K HN 0.497 nan 8.250 nan 0.000 0.477 233 F N 1.696 121.650 119.950 0.007 0.000 2.612 233 F HA -0.042 4.484 4.527 -0.001 0.000 0.389 233 F C 1.495 177.311 175.800 0.027 0.000 1.055 233 F CA 0.433 58.440 58.000 0.012 0.000 1.232 233 F CB 0.325 39.325 39.000 0.001 0.000 1.044 233 F HN 0.250 nan 8.300 nan 0.000 0.560 234 N N 4.032 122.460 118.700 -0.452 0.000 2.061 234 N HA -0.147 4.593 4.740 -0.001 0.000 0.193 234 N C 1.611 176.694 175.510 -0.712 0.000 1.030 234 N CA 2.157 54.940 53.050 -0.444 0.000 0.856 234 N CB -0.269 38.071 38.487 -0.245 0.000 1.023 234 N HN 0.981 nan 8.380 nan 0.000 0.424 235 G N -2.043 105.758 108.800 -1.665 0.000 2.231 235 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.206 235 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.206 235 G C -0.103 174.540 174.900 -0.429 0.000 0.996 235 G CA 0.412 44.906 45.100 -1.011 0.000 0.645 235 G HN 0.541 nan 8.290 nan 0.000 0.498 236 T N 0.246 114.609 114.554 -0.317 0.000 2.886 236 T HA 0.815 5.165 4.350 -0.001 0.000 0.292 236 T C 0.343 175.135 174.700 0.153 0.000 1.012 236 T CA 0.590 62.734 62.100 0.075 0.000 0.982 236 T CB 1.945 70.902 68.868 0.148 0.000 1.018 236 T HN 2.102 nan 8.240 nan 0.000 0.451 237 G N 3.402 112.365 108.800 0.271 0.000 2.462 237 G HA2 0.078 4.037 3.960 -0.001 0.000 0.685 237 G HA3 0.078 4.037 3.960 -0.001 0.000 0.685 237 G C -3.332 171.784 174.900 0.359 0.000 1.295 237 G CA -1.215 44.044 45.100 0.265 0.000 0.941 237 G HN 0.640 nan 8.290 nan 0.000 0.554 238 P HA 0.419 nan 4.420 nan 0.000 0.276 238 P C 0.001 177.442 177.300 0.235 0.000 1.235 238 P CA -0.052 63.188 63.100 0.233 0.000 0.772 238 P CB 1.362 33.147 31.700 0.142 0.000 0.871 239 c N 3.534 122.271 118.600 0.229 0.000 2.330 239 c HA 0.324 4.893 4.570 -0.001 0.000 0.344 239 c C 2.014 176.122 174.090 0.030 0.000 1.273 239 c CA 0.128 56.474 56.329 0.029 0.000 1.879 239 c CB -0.295 42.119 42.510 -0.161 0.000 2.376 239 c HN 0.663 nan 8.230 nan 0.000 0.534 240 T N 3.327 117.873 114.554 -0.015 0.000 2.866 240 T HA 0.024 4.374 4.350 -0.001 0.000 0.250 240 T C 0.484 175.170 174.700 -0.023 0.000 1.033 240 T CA 1.190 63.289 62.100 -0.002 0.000 1.145 240 T CB -0.191 68.680 68.868 0.005 0.000 0.866 240 T HN 0.715 nan 8.240 nan 0.000 0.434 241 N N 2.562 121.225 118.700 -0.063 0.000 3.105 241 N HA 0.362 5.101 4.740 -0.001 0.000 0.256 241 N C -0.659 174.794 175.510 -0.094 0.000 1.174 241 N CA -0.284 52.728 53.050 -0.064 0.000 1.030 241 N CB 0.800 39.247 38.487 -0.066 0.000 1.305 241 N HN 0.286 nan 8.380 nan 0.000 0.509 242 V N -0.488 119.397 119.914 -0.049 0.000 2.617 242 V HA 0.869 4.989 4.120 -0.001 0.000 0.298 242 V C 0.417 176.509 176.094 -0.004 0.000 1.048 242 V CA -0.648 61.635 62.300 -0.028 0.000 0.964 242 V CB 1.452 33.321 31.823 0.076 0.000 1.004 242 V HN 0.453 nan 8.190 nan 0.000 0.466 243 S N 2.552 118.253 115.700 0.003 0.000 2.740 243 S HA 0.803 5.272 4.470 -0.001 0.000 0.300 243 S C -0.262 174.370 174.600 0.054 0.000 1.147 243 S CA -0.199 58.013 58.200 0.019 0.000 0.871 243 S CB 1.860 65.061 63.200 0.002 0.000 1.173 243 S HN 1.506 nan 8.310 nan 0.000 0.510 244 T N 0.295 114.879 114.554 0.050 0.000 2.881 244 T HA 0.648 4.997 4.350 -0.001 0.000 0.290 244 T C -0.802 173.931 174.700 0.054 0.000 1.000 244 T CA -0.304 61.833 62.100 0.061 0.000 0.978 244 T CB 0.683 69.578 68.868 0.044 0.000 0.997 244 T HN 1.586 nan 8.240 nan 0.000 0.443 245 V N 3.323 123.274 119.914 0.063 0.000 3.074 245 V HA 0.688 4.808 4.120 -0.001 0.000 0.314 245 V C 0.932 177.025 176.094 -0.002 0.000 1.117 245 V CA -0.745 61.579 62.300 0.039 0.000 1.014 245 V CB 1.841 33.704 31.823 0.066 0.000 1.057 245 V HN 0.810 nan 8.190 nan 0.000 0.438 246 Q N 0.989 120.774 119.800 -0.026 0.000 2.163 246 Q HA 0.273 4.613 4.340 -0.001 0.000 0.198 246 Q C 0.329 176.249 176.000 -0.133 0.000 0.954 246 Q CA 1.520 57.289 55.803 -0.057 0.000 0.851 246 Q CB -0.091 28.619 28.738 -0.046 0.000 0.928 246 Q HN 0.956 nan 8.270 nan 0.000 0.459 247 c N -0.068 118.425 118.600 -0.180 0.000 2.994 247 c HA 0.659 5.228 4.570 -0.001 0.000 0.304 247 c C -0.039 173.889 174.090 -0.269 0.000 1.273 247 c CA -0.611 55.512 56.329 -0.344 0.000 1.537 247 c CB 1.252 43.328 42.510 -0.722 0.000 2.001 247 c HN 0.544 nan 8.230 nan 0.000 0.471 248 T N -0.515 113.813 114.554 -0.377 0.000 2.766 248 T HA 0.266 4.616 4.350 -0.001 0.000 0.295 248 T C 0.416 175.064 174.700 -0.088 0.000 1.024 248 T CA -0.090 61.731 62.100 -0.464 0.000 1.018 248 T CB 0.176 68.620 68.868 -0.707 0.000 1.002 248 T HN 0.881 nan 8.240 nan 0.000 0.532 249 H N -0.269 118.879 119.070 0.129 0.000 2.871 249 H HA 0.220 4.776 4.556 -0.001 0.000 0.377 249 H C 0.819 176.223 175.328 0.126 0.000 1.307 249 H CA -0.359 55.779 56.048 0.150 0.000 1.449 249 H CB -0.539 29.325 29.762 0.171 0.000 1.452 249 H HN 0.935 nan 8.280 nan 0.000 0.619 250 G N 0.674 109.544 108.800 0.117 0.000 2.365 250 G HA2 0.398 4.358 3.960 -0.001 0.000 0.249 250 G HA3 0.398 4.358 3.960 -0.001 0.000 0.249 250 G C -0.215 174.683 174.900 -0.004 0.000 1.288 250 G CA -0.554 44.545 45.100 -0.002 0.000 0.887 250 G HN 0.633 nan 8.290 nan 0.000 0.524 251 I N 1.908 122.426 120.570 -0.087 0.000 2.447 251 I HA 0.320 4.490 4.170 -0.001 0.000 0.287 251 I C -0.108 175.998 176.117 -0.018 0.000 1.023 251 I CA -0.793 60.488 61.300 -0.032 0.000 1.083 251 I CB 2.413 40.360 38.000 -0.088 0.000 1.245 251 I HN 0.368 nan 8.210 nan 0.000 0.434 252 R N 6.584 127.103 120.500 0.033 0.000 2.522 252 R HA 0.296 4.636 4.340 -0.001 0.000 0.290 252 R C -2.368 173.969 176.300 0.062 0.000 1.216 252 R CA -1.546 54.571 56.100 0.027 0.000 1.250 252 R CB 0.281 30.601 30.300 0.033 0.000 1.143 252 R HN 0.352 nan 8.270 nan 0.000 0.553 253 P HA -0.035 nan 4.420 nan 0.000 0.262 253 P C -0.571 176.837 177.300 0.181 0.000 1.199 253 P CA 0.193 63.339 63.100 0.077 0.000 0.763 253 P CB 1.031 32.685 31.700 -0.076 0.000 0.790 254 V N 5.168 125.244 119.914 0.270 0.000 2.531 254 V HA 0.159 4.279 4.120 -0.001 0.000 0.301 254 V C 0.321 176.544 176.094 0.215 0.000 1.034 254 V CA -0.854 61.583 62.300 0.229 0.000 0.865 254 V CB 2.360 34.269 31.823 0.144 0.000 0.995 254 V HN 0.263 nan 8.190 nan 0.000 0.424 255 V N 5.316 125.321 119.914 0.152 0.000 2.408 255 V HA 0.677 4.797 4.120 -0.001 0.000 0.267 255 V C 0.404 176.484 176.094 -0.023 0.000 1.047 255 V CA 0.319 62.554 62.300 -0.108 0.000 0.937 255 V CB 0.833 32.456 31.823 -0.333 0.000 0.999 255 V HN 1.113 nan 8.190 nan 0.000 0.472 256 S N 3.499 119.151 115.700 -0.080 0.000 2.757 256 S HA 0.864 5.334 4.470 -0.001 0.000 0.285 256 S C -0.513 174.093 174.600 0.010 0.000 1.196 256 S CA -0.163 58.068 58.200 0.052 0.000 0.856 256 S CB 2.413 65.705 63.200 0.153 0.000 1.212 256 S HN 0.955 nan 8.310 nan 0.000 0.516 257 T N -2.462 112.165 114.554 0.122 0.000 2.883 257 T HA 0.684 5.034 4.350 -0.001 0.000 0.301 257 T C 0.231 175.018 174.700 0.145 0.000 1.158 257 T CA -0.014 62.136 62.100 0.083 0.000 1.007 257 T CB 1.451 70.359 68.868 0.067 0.000 1.186 257 T HN 0.918 nan 8.240 nan 0.000 0.499 258 Q N -0.661 119.162 119.800 0.039 0.000 1.942 258 Q HA -0.235 4.105 4.340 -0.001 0.000 0.173 258 Q C -0.189 175.798 176.000 -0.022 0.000 2.935 258 Q CA 1.913 57.714 55.803 -0.002 0.000 0.188 258 Q CB -1.477 27.299 28.738 0.064 0.000 0.219 258 Q HN 0.733 nan 8.270 nan 0.000 0.363 259 L N 1.774 122.916 121.223 -0.135 0.000 2.309 259 L HA 0.493 4.832 4.340 -0.001 0.000 0.282 259 L C -0.119 176.678 176.870 -0.122 0.000 1.036 259 L CA -0.532 54.177 54.840 -0.219 0.000 0.806 259 L CB 0.885 42.574 42.059 -0.617 0.000 1.220 259 L HN 0.150 nan 8.230 nan 0.000 0.429 260 L N 4.575 125.756 121.223 -0.070 0.000 2.264 260 L HA 0.466 4.806 4.340 -0.001 0.000 0.289 260 L C -0.449 176.398 176.870 -0.039 0.000 1.044 260 L CA -0.306 54.515 54.840 -0.033 0.000 0.807 260 L CB 1.113 43.166 42.059 -0.010 0.000 1.192 260 L HN 0.414 nan 8.230 nan 0.000 0.425 261 L N 4.249 125.456 121.223 -0.027 0.000 2.317 261 L HA 0.443 4.782 4.340 -0.001 0.000 0.281 261 L C 0.226 177.100 176.870 0.006 0.000 1.024 261 L CA -0.820 53.994 54.840 -0.043 0.000 0.810 261 L CB 1.199 43.200 42.059 -0.098 0.000 1.240 261 L HN 0.647 nan 8.230 nan 0.000 0.427 262 N N 1.094 119.793 118.700 -0.002 0.000 2.721 262 N HA -0.157 4.583 4.740 -0.001 0.000 0.249 262 N C 0.027 175.572 175.510 0.059 0.000 1.072 262 N CA 1.010 54.074 53.050 0.023 0.000 0.710 262 N CB -1.149 37.353 38.487 0.024 0.000 0.993 262 N HN 0.976 nan 8.380 nan 0.000 0.547 263 G N -1.349 107.489 108.800 0.064 0.000 2.671 263 G HA2 0.618 4.577 3.960 -0.001 0.000 0.275 263 G HA3 0.618 4.577 3.960 -0.001 0.000 0.275 263 G C -0.288 174.657 174.900 0.076 0.000 1.368 263 G CA -0.295 44.865 45.100 0.100 0.000 1.044 263 G HN 0.134 nan 8.290 nan 0.000 0.543 264 S N -0.641 115.108 115.700 0.081 0.000 2.565 264 S HA 0.466 4.935 4.470 -0.001 0.000 0.274 264 S C 0.111 174.724 174.600 0.022 0.000 1.309 264 S CA -0.381 57.833 58.200 0.022 0.000 1.043 264 S CB 0.995 64.165 63.200 -0.049 0.000 0.939 264 S HN 0.353 nan 8.310 nan 0.000 0.504 265 L N 1.422 122.646 121.223 0.002 0.000 2.416 265 L HA 0.711 5.050 4.340 -0.001 0.000 0.263 265 L C 0.490 177.359 176.870 -0.000 0.000 1.065 265 L CA -1.005 53.834 54.840 -0.001 0.000 0.798 265 L CB 0.723 42.778 42.059 -0.007 0.000 1.267 265 L HN 0.678 nan 8.230 nan 0.000 0.467 266 A N -0.091 122.726 122.820 -0.006 0.000 2.310 266 A HA 0.328 4.647 4.320 -0.001 0.000 0.299 266 A C 0.646 178.226 177.584 -0.008 0.000 1.147 266 A CA -0.510 51.526 52.037 -0.001 0.000 0.818 266 A CB 0.656 19.648 19.000 -0.013 0.000 1.096 266 A HN 0.800 nan 8.150 nan 0.000 0.495 267 E N 1.135 121.332 120.200 -0.005 0.000 2.046 267 E HA -0.118 4.231 4.350 -0.001 0.000 0.190 267 E C 0.810 177.404 176.600 -0.011 0.000 0.982 267 E CA 1.103 57.497 56.400 -0.010 0.000 0.800 267 E CB 0.026 29.719 29.700 -0.011 0.000 0.756 267 E HN 0.748 nan 8.360 nan 0.000 0.449 268 E N 1.314 121.508 120.200 -0.009 0.000 3.145 268 E HA 0.116 4.465 4.350 -0.001 0.000 0.412 268 E C 0.724 177.312 176.600 -0.019 0.000 0.371 268 E CA 0.212 56.604 56.400 -0.012 0.000 2.392 268 E CB -0.235 29.459 29.700 -0.009 0.000 2.126 268 E HN 0.164 nan 8.360 nan 0.000 0.483 269 E N 0.386 120.572 120.200 -0.023 0.000 2.254 269 E HA 0.400 4.749 4.350 -0.001 0.000 0.258 269 E C 0.238 176.814 176.600 -0.040 0.000 1.033 269 E CA -0.665 55.715 56.400 -0.033 0.000 0.893 269 E CB 1.111 30.790 29.700 -0.035 0.000 1.204 269 E HN 0.146 nan 8.360 nan 0.000 0.425 270 I N 0.999 121.537 120.570 -0.053 0.000 3.003 270 I HA -0.060 4.110 4.170 -0.001 0.000 0.294 270 I C -0.272 175.811 176.117 -0.058 0.000 1.237 270 I CA 0.350 61.613 61.300 -0.063 0.000 1.417 270 I CB 0.148 38.098 38.000 -0.083 0.000 1.340 270 I HN 0.103 nan 8.210 nan 0.000 0.594 271 V N 6.323 126.200 119.914 -0.061 0.000 2.577 271 V HA 0.411 4.530 4.120 -0.001 0.000 0.303 271 V C -0.206 175.859 176.094 -0.048 0.000 1.042 271 V CA -0.605 61.661 62.300 -0.058 0.000 0.872 271 V CB 1.764 33.543 31.823 -0.074 0.000 0.998 271 V HN 0.536 nan 8.190 nan 0.000 0.423 272 I N 1.998 122.571 120.570 0.005 0.000 2.377 272 I HA 0.773 4.942 4.170 -0.001 0.000 0.293 272 I C -0.321 175.922 176.117 0.209 0.000 0.987 272 I CA -0.557 60.800 61.300 0.096 0.000 1.185 272 I CB 1.432 39.520 38.000 0.146 0.000 1.341 272 I HN 0.496 nan 8.210 nan 0.000 0.455 273 R N 3.756 124.328 120.500 0.121 0.000 2.686 273 R HA 0.720 5.060 4.340 -0.001 0.000 0.286 273 R C -1.054 175.217 176.300 -0.048 0.000 0.969 273 R CA -0.850 55.303 56.100 0.090 0.000 0.898 273 R CB 2.352 32.647 30.300 -0.009 0.000 1.183 273 R HN 0.809 nan 8.270 nan 0.000 0.456 274 S N 0.176 115.677 115.700 -0.331 0.000 2.543 274 S HA 0.047 4.517 4.470 -0.001 0.000 0.271 274 S C 0.459 174.551 174.600 -0.847 0.000 1.148 274 S CA -0.693 57.052 58.200 -0.758 0.000 0.914 274 S CB 1.824 64.121 63.200 -1.506 0.000 1.096 274 S HN 0.823 nan 8.310 nan 0.000 0.471 275 E N 2.691 121.893 120.200 -1.664 0.000 2.160 275 E HA -0.125 4.224 4.350 -0.001 0.000 0.195 275 E C 0.198 176.377 176.600 -0.702 0.000 0.991 275 E CA 1.027 56.442 56.400 -1.641 0.000 0.810 275 E CB 0.121 28.774 29.700 -1.746 0.000 0.742 275 E HN 0.463 nan 8.360 nan 0.000 0.466 276 N N -1.044 117.299 118.700 -0.595 0.000 2.875 276 N HA 0.014 4.754 4.740 -0.001 0.000 0.253 276 N C -0.696 174.684 175.510 -0.217 0.000 1.296 276 N CA -0.314 52.555 53.050 -0.301 0.000 0.816 276 N CB -0.134 38.228 38.487 -0.209 0.000 1.504 276 N HN -0.021 nan 8.380 nan 0.000 0.582 277 F N 0.915 120.823 119.950 -0.069 0.000 2.202 277 F HA -0.147 4.380 4.527 -0.001 0.000 0.301 277 F C 2.248 178.152 175.800 0.173 0.000 1.082 277 F CA 1.460 59.486 58.000 0.044 0.000 1.313 277 F CB 0.184 39.107 39.000 -0.127 0.000 1.024 277 F HN 0.383 nan 8.300 nan 0.000 0.495 278 T N -1.242 113.460 114.554 0.248 0.000 2.904 278 T HA -0.158 4.191 4.350 -0.001 0.000 0.267 278 T C 1.039 175.803 174.700 0.108 0.000 1.059 278 T CA 0.577 62.794 62.100 0.195 0.000 1.137 278 T CB -0.375 68.559 68.868 0.111 0.000 0.879 278 T HN 0.005 nan 8.240 nan 0.000 0.467 279 N N 3.174 121.897 118.700 0.038 0.000 2.421 279 N HA -0.017 4.722 4.740 -0.001 0.000 0.260 279 N C 0.990 176.493 175.510 -0.011 0.000 1.173 279 N CA -0.158 52.885 53.050 -0.012 0.000 0.960 279 N CB 0.131 38.578 38.487 -0.067 0.000 1.273 279 N HN 0.381 nan 8.380 nan 0.000 0.497 280 N N 2.778 121.477 118.700 -0.001 0.000 2.588 280 N HA -0.162 4.578 4.740 -0.001 0.000 0.190 280 N C 0.651 176.141 175.510 -0.033 0.000 1.094 280 N CA 0.567 53.608 53.050 -0.015 0.000 0.921 280 N CB -0.008 38.455 38.487 -0.040 0.000 0.959 280 N HN 0.383 nan 8.380 nan 0.000 0.448 281 A N -0.176 122.617 122.820 -0.045 0.000 2.337 281 A HA 0.138 4.458 4.320 -0.001 0.000 0.227 281 A C 0.285 177.821 177.584 -0.080 0.000 1.259 281 A CA -0.149 51.856 52.037 -0.054 0.000 0.870 281 A CB 0.119 19.089 19.000 -0.049 0.000 0.927 281 A HN -0.025 nan 8.150 nan 0.000 0.497 282 K N 2.029 122.368 120.400 -0.102 0.000 2.293 282 K HA 0.299 4.619 4.320 -0.001 0.000 0.267 282 K C -0.515 175.996 176.600 -0.148 0.000 1.010 282 K CA -0.188 55.993 56.287 -0.177 0.000 0.875 282 K CB 1.108 33.437 32.500 -0.285 0.000 1.106 282 K HN 0.320 nan 8.250 nan 0.000 0.450 283 T N 1.757 116.238 114.554 -0.123 0.000 2.817 283 T HA 0.282 4.632 4.350 -0.001 0.000 0.295 283 T C 1.014 175.668 174.700 -0.075 0.000 0.958 283 T CA -0.392 61.670 62.100 -0.064 0.000 1.157 283 T CB 0.077 68.925 68.868 -0.032 0.000 0.898 283 T HN 0.333 nan 8.240 nan 0.000 0.536 284 I N 3.429 123.983 120.570 -0.027 0.000 2.416 284 I HA 0.250 4.420 4.170 -0.001 0.000 0.288 284 I C 0.381 176.512 176.117 0.024 0.000 1.051 284 I CA -0.471 60.818 61.300 -0.020 0.000 1.375 284 I CB 0.562 38.626 38.000 0.107 0.000 1.407 284 I HN 0.544 nan 8.210 nan 0.000 0.516 285 I N 7.400 128.000 120.570 0.051 0.000 2.307 285 I HA 0.217 4.386 4.170 -0.001 0.000 0.287 285 I C -0.120 175.990 176.117 -0.012 0.000 1.054 285 I CA -0.541 60.776 61.300 0.028 0.000 1.218 285 I CB 0.904 38.931 38.000 0.045 0.000 1.398 285 I HN 0.249 nan 8.210 nan 0.000 0.475 286 V N 6.091 125.989 119.914 -0.027 0.000 2.686 286 V HA 0.265 4.384 4.120 -0.001 0.000 0.295 286 V C 0.045 176.100 176.094 -0.065 0.000 1.057 286 V CA -0.426 61.845 62.300 -0.048 0.000 1.012 286 V CB 1.499 33.280 31.823 -0.071 0.000 1.006 286 V HN 0.736 nan 8.190 nan 0.000 0.477 287 Q N 3.104 122.859 119.800 -0.076 0.000 2.292 287 Q HA 0.555 4.895 4.340 -0.001 0.000 0.270 287 Q C -1.510 174.452 176.000 -0.064 0.000 1.024 287 Q CA -0.641 55.120 55.803 -0.070 0.000 0.768 287 Q CB 1.729 30.412 28.738 -0.092 0.000 1.250 287 Q HN 0.723 nan 8.270 nan 0.000 0.447 288 L N 2.959 124.150 121.223 -0.053 0.000 2.439 288 L HA 0.304 4.643 4.340 -0.001 0.000 0.261 288 L C 1.138 177.984 176.870 -0.040 0.000 1.153 288 L CA -0.547 54.260 54.840 -0.056 0.000 0.808 288 L CB 0.495 42.525 42.059 -0.050 0.000 1.126 288 L HN 0.775 nan 8.230 nan 0.000 0.460 289 N N 0.039 118.713 118.700 -0.042 0.000 2.236 289 N HA 0.079 4.818 4.740 -0.001 0.000 0.196 289 N C -0.428 175.067 175.510 -0.025 0.000 1.114 289 N CA -0.023 53.008 53.050 -0.031 0.000 0.859 289 N CB 0.871 39.339 38.487 -0.032 0.000 0.982 289 N HN 0.657 nan 8.380 nan 0.000 0.493 290 E N 0.102 120.286 120.200 -0.026 0.000 2.321 290 E HA 0.297 4.647 4.350 -0.001 0.000 0.281 290 E C -1.190 175.403 176.600 -0.011 0.000 0.910 290 E CA -0.533 55.856 56.400 -0.018 0.000 0.770 290 E CB 1.919 31.607 29.700 -0.020 0.000 1.225 290 E HN -0.061 nan 8.360 nan 0.000 0.417 291 S N 0.957 116.654 115.700 -0.004 0.000 2.579 291 S HA 0.234 4.704 4.470 -0.001 0.000 0.275 291 S C -0.201 174.407 174.600 0.014 0.000 1.345 291 S CA -0.445 57.756 58.200 0.002 0.000 1.031 291 S CB 0.707 63.906 63.200 -0.002 0.000 0.892 291 S HN 0.273 nan 8.310 nan 0.000 0.529 292 V N 3.315 123.244 119.914 0.026 0.000 2.380 292 V HA 0.248 4.368 4.120 -0.001 0.000 0.286 292 V C -0.170 175.927 176.094 0.005 0.000 1.015 292 V CA -0.758 61.571 62.300 0.049 0.000 0.834 292 V CB 1.390 33.302 31.823 0.147 0.000 1.009 292 V HN 0.652 nan 8.190 nan 0.000 0.428 293 V N 6.336 126.245 119.914 -0.009 0.000 2.572 293 V HA 0.312 4.431 4.120 -0.001 0.000 0.291 293 V C 0.055 176.113 176.094 -0.060 0.000 1.039 293 V CA 0.188 62.467 62.300 -0.035 0.000 1.055 293 V CB 1.381 33.190 31.823 -0.024 0.000 0.969 293 V HN 0.761 nan 8.190 nan 0.000 0.482 294 I N 5.801 126.317 120.570 -0.091 0.000 2.468 294 I HA 0.497 4.667 4.170 -0.001 0.000 0.284 294 I C -0.815 175.239 176.117 -0.105 0.000 1.038 294 I CA -0.473 60.758 61.300 -0.116 0.000 1.083 294 I CB 1.212 39.106 38.000 -0.178 0.000 1.223 294 I HN 0.533 nan 8.210 nan 0.000 0.443 295 N N 6.631 125.289 118.700 -0.070 0.000 2.399 295 N HA 0.417 5.156 4.740 -0.001 0.000 0.295 295 N C -1.354 174.137 175.510 -0.032 0.000 1.048 295 N CA -0.361 52.657 53.050 -0.053 0.000 0.886 295 N CB 1.963 40.433 38.487 -0.028 0.000 1.185 295 N HN 0.487 nan 8.380 nan 0.000 0.487 296 c N 0.957 119.533 118.600 -0.040 0.000 2.264 296 c HA 0.221 4.790 4.570 -0.001 0.000 0.322 296 c C 2.002 176.130 174.090 0.063 0.000 1.210 296 c CA -0.747 55.585 56.329 0.004 0.000 1.539 296 c CB -0.081 42.360 42.510 -0.116 0.000 2.167 296 c HN 0.754 nan 8.230 nan 0.000 0.463 297 T N 1.566 116.180 114.554 0.099 0.000 3.118 297 T HA 0.040 4.390 4.350 -0.001 0.000 0.269 297 T C 1.748 176.532 174.700 0.141 0.000 1.166 297 T CA 2.174 64.335 62.100 0.102 0.000 1.073 297 T CB -0.487 68.440 68.868 0.099 0.000 0.884 297 T HN 1.349 nan 8.240 nan 0.000 0.550 298 G N 0.250 109.180 108.800 0.217 0.000 2.302 298 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.263 298 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.263 298 G C 0.513 175.520 174.900 0.178 0.000 0.995 298 G CA 0.344 45.613 45.100 0.282 0.000 0.622 298 G HN 1.073 nan 8.290 nan 0.000 0.538 330 H N -0.241 118.908 119.070 0.132 0.000 3.298 330 H HA 0.224 4.780 4.556 -0.001 0.000 0.328 330 H C -0.675 174.697 175.328 0.073 0.000 1.278 330 H CA -0.649 55.453 56.048 0.090 0.000 1.609 330 H CB 0.686 30.484 29.762 0.060 0.000 2.082 330 H HN 0.302 nan 8.280 nan 0.000 0.465 331 c N 3.625 122.330 118.600 0.175 0.000 2.351 331 c HA 0.574 5.143 4.570 -0.001 0.000 0.359 331 c C 0.330 174.452 174.090 0.054 0.000 1.193 331 c CA -0.638 55.742 56.329 0.085 0.000 2.270 331 c CB 0.765 43.304 42.510 0.048 0.000 2.369 331 c HN 0.869 nan 8.230 nan 0.000 0.553 332 N N 1.426 120.124 118.700 -0.004 0.000 2.521 332 N HA 0.540 5.280 4.740 -0.001 0.000 0.269 332 N C -1.544 173.927 175.510 -0.065 0.000 1.079 332 N CA -0.554 52.475 53.050 -0.035 0.000 0.980 332 N CB 0.905 39.386 38.487 -0.011 0.000 1.667 332 N HN 0.775 nan 8.380 nan 0.000 0.498 333 L N -1.660 119.502 121.223 -0.102 0.000 2.301 333 L HA 0.748 5.088 4.340 -0.001 0.000 0.264 333 L C 0.489 177.333 176.870 -0.043 0.000 1.016 333 L CA -1.058 53.729 54.840 -0.088 0.000 0.821 333 L CB 1.613 43.580 42.059 -0.153 0.000 1.346 333 L HN 0.498 nan 8.230 nan 0.000 0.429 334 S N 0.199 115.900 115.700 0.002 0.000 2.546 334 S HA 0.008 4.477 4.470 -0.001 0.000 0.290 334 S C 0.944 175.591 174.600 0.078 0.000 1.290 334 S CA 0.091 58.313 58.200 0.035 0.000 1.069 334 S CB 0.423 63.650 63.200 0.045 0.000 0.846 334 S HN 0.880 nan 8.310 nan 0.000 0.495 335 K N 3.182 123.625 120.400 0.071 0.000 2.031 335 K HA -0.068 4.252 4.320 -0.001 0.000 0.205 335 K C 1.882 178.566 176.600 0.140 0.000 1.049 335 K CA 1.751 58.103 56.287 0.109 0.000 0.939 335 K CB -0.598 31.947 32.500 0.075 0.000 0.717 335 K HN 0.709 nan 8.250 nan 0.000 0.438 336 T N 1.451 116.063 114.554 0.096 0.000 2.788 336 T HA -0.111 4.239 4.350 -0.001 0.000 0.268 336 T C 1.802 176.551 174.700 0.082 0.000 1.044 336 T CA 0.998 63.148 62.100 0.083 0.000 1.139 336 T CB -0.062 68.840 68.868 0.056 0.000 0.867 336 T HN 0.296 nan 8.240 nan 0.000 0.454 337 Q N -0.464 119.390 119.800 0.090 0.000 2.084 337 Q HA -0.095 4.244 4.340 -0.001 0.000 0.202 337 Q C 2.117 178.177 176.000 0.100 0.000 0.978 337 Q CA 1.032 56.882 55.803 0.079 0.000 0.844 337 Q CB -0.236 28.553 28.738 0.086 0.000 0.898 337 Q HN 0.682 nan 8.270 nan 0.000 0.426 338 W N 1.362 122.634 121.300 -0.047 0.000 2.388 338 W HA -0.141 4.519 4.660 -0.001 0.000 0.294 338 W C 1.635 178.120 176.519 -0.058 0.000 1.212 338 W CA 0.873 58.171 57.345 -0.079 0.000 1.271 338 W CB 0.272 29.672 29.460 -0.099 0.000 1.126 338 W HN 0.167 nan 8.180 nan 0.000 0.535 339 E N 0.586 120.813 120.200 0.046 0.000 2.150 339 E HA -0.175 4.175 4.350 -0.001 0.000 0.193 339 E C 1.597 178.171 176.600 -0.043 0.000 0.985 339 E CA 0.817 57.243 56.400 0.044 0.000 0.814 339 E CB -0.301 29.501 29.700 0.169 0.000 0.752 339 E HN 0.326 nan 8.360 nan 0.000 0.466 340 N N -0.129 118.534 118.700 -0.061 0.000 2.216 340 N HA -0.072 4.668 4.740 -0.001 0.000 0.183 340 N C 1.750 177.149 175.510 -0.186 0.000 1.017 340 N CA 1.220 54.225 53.050 -0.075 0.000 0.861 340 N CB -0.330 38.133 38.487 -0.041 0.000 0.986 340 N HN 0.129 nan 8.380 nan 0.000 0.428 341 T N 2.665 117.033 114.554 -0.310 0.000 2.614 341 T HA -0.018 4.332 4.350 -0.001 0.000 0.263 341 T C 2.197 176.578 174.700 -0.531 0.000 1.055 341 T CA 0.781 62.614 62.100 -0.446 0.000 1.162 341 T CB -0.531 67.916 68.868 -0.702 0.000 0.863 341 T HN 0.115 nan 8.240 nan 0.000 0.414 342 L N 1.019 121.791 121.223 -0.752 0.000 2.089 342 L HA -0.207 4.132 4.340 -0.001 0.000 0.213 342 L C 2.796 179.245 176.870 -0.703 0.000 1.079 342 L CA 1.730 56.143 54.840 -0.712 0.000 0.758 342 L CB -0.735 40.780 42.059 -0.907 0.000 0.891 342 L HN 0.431 nan 8.230 nan 0.000 0.433 343 E N -0.139 119.762 120.200 -0.499 0.000 2.051 343 E HA -0.237 4.112 4.350 -0.001 0.000 0.192 343 E C 2.243 178.729 176.600 -0.189 0.000 0.991 343 E CA 1.072 57.327 56.400 -0.241 0.000 0.799 343 E CB 0.106 29.815 29.700 0.015 0.000 0.748 343 E HN 0.440 nan 8.360 nan 0.000 0.449 344 Q N 0.232 119.922 119.800 -0.183 0.000 2.172 344 Q HA -0.061 4.278 4.340 -0.001 0.000 0.200 344 Q C 2.301 178.207 176.000 -0.156 0.000 0.964 344 Q CA 0.806 56.526 55.803 -0.139 0.000 0.855 344 Q CB -0.065 28.598 28.738 -0.125 0.000 0.918 344 Q HN 0.482 nan 8.270 nan 0.000 0.444 345 I N 0.373 120.817 120.570 -0.210 0.000 2.252 345 I HA -0.227 3.943 4.170 -0.001 0.000 0.245 345 I C 2.285 178.311 176.117 -0.152 0.000 1.102 345 I CA 0.925 62.117 61.300 -0.178 0.000 1.385 345 I CB -0.408 37.468 38.000 -0.207 0.000 1.064 345 I HN 0.038 nan 8.210 nan 0.000 0.414 346 A N 1.250 123.947 122.820 -0.205 0.000 1.877 346 A HA -0.190 4.130 4.320 -0.001 0.000 0.216 346 A C 2.338 179.868 177.584 -0.090 0.000 1.186 346 A CA 1.466 53.376 52.037 -0.213 0.000 0.620 346 A CB -0.856 17.939 19.000 -0.341 0.000 0.822 346 A HN 0.343 nan 8.150 nan 0.000 0.443 347 I N -0.418 120.107 120.570 -0.074 0.000 2.151 347 I HA -0.308 3.862 4.170 -0.001 0.000 0.243 347 I C 2.290 178.376 176.117 -0.051 0.000 1.080 347 I CA 1.521 62.798 61.300 -0.038 0.000 1.339 347 I CB -0.173 37.804 38.000 -0.037 0.000 1.039 347 I HN 0.227 nan 8.210 nan 0.000 0.409 348 K N 0.436 120.791 120.400 -0.076 0.000 2.148 348 K HA -0.072 4.248 4.320 -0.001 0.000 0.204 348 K C 2.025 178.565 176.600 -0.099 0.000 1.050 348 K CA 1.149 57.382 56.287 -0.091 0.000 0.942 348 K CB -0.353 32.093 32.500 -0.091 0.000 0.724 348 K HN 0.378 nan 8.250 nan 0.000 0.446 349 L N 1.164 122.354 121.223 -0.056 0.000 2.109 349 L HA -0.154 4.186 4.340 -0.001 0.000 0.207 349 L C 2.257 179.237 176.870 0.183 0.000 1.086 349 L CA 1.274 56.153 54.840 0.065 0.000 0.760 349 L CB -0.285 41.760 42.059 -0.024 0.000 0.910 349 L HN 0.209 nan 8.230 nan 0.000 0.437 350 K N -0.321 120.135 120.400 0.094 0.000 2.305 350 K HA -0.129 4.190 4.320 -0.001 0.000 0.199 350 K C 1.829 178.434 176.600 0.007 0.000 1.047 350 K CA 0.757 57.105 56.287 0.101 0.000 0.976 350 K CB -0.245 32.298 32.500 0.072 0.000 0.765 350 K HN 0.216 nan 8.250 nan 0.000 0.474 351 E N 1.346 121.512 120.200 -0.057 0.000 2.268 351 E HA -0.195 4.155 4.350 -0.001 0.000 0.195 351 E C 1.528 178.003 176.600 -0.208 0.000 0.995 351 E CA 1.032 57.366 56.400 -0.110 0.000 0.836 351 E CB 0.198 29.830 29.700 -0.114 0.000 0.763 351 E HN 0.354 nan 8.360 nan 0.000 0.491 352 Q N -1.069 118.540 119.800 -0.318 0.000 2.396 352 Q HA 0.095 4.434 4.340 -0.001 0.000 0.220 352 Q C 0.781 176.353 176.000 -0.713 0.000 0.900 352 Q CA 0.439 55.837 55.803 -0.675 0.000 0.925 352 Q CB 0.408 28.439 28.738 -1.178 0.000 1.065 352 Q HN 0.312 nan 8.270 nan 0.000 0.535 353 F N -0.360 119.534 119.950 -0.093 0.000 2.683 353 F HA 0.426 4.953 4.527 -0.001 0.000 0.306 353 F C 0.521 176.311 175.800 -0.016 0.000 1.102 353 F CA 0.101 58.084 58.000 -0.027 0.000 1.244 353 F CB 1.529 40.558 39.000 0.047 0.000 1.029 353 F HN -0.061 nan 8.300 nan 0.000 0.545 354 G N 1.261 110.115 108.800 0.090 0.000 3.326 354 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.681 354 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.681 354 G C -0.132 174.799 174.900 0.051 0.000 1.255 354 G CA -0.384 44.752 45.100 0.060 0.000 0.976 354 G HN 0.280 nan 8.290 nan 0.000 0.563 355 N N 0.958 119.670 118.700 0.021 0.000 2.120 355 N HA -0.089 4.650 4.740 -0.001 0.000 0.188 355 N C 1.193 176.718 175.510 0.024 0.000 1.024 355 N CA 1.079 54.139 53.050 0.017 0.000 0.852 355 N CB -0.040 38.449 38.487 0.003 0.000 1.003 355 N HN 0.610 nan 8.380 nan 0.000 0.424 356 N N 0.710 119.423 118.700 0.021 0.000 3.331 356 N HA 0.065 4.805 4.740 -0.001 0.000 0.303 356 N C -0.999 174.525 175.510 0.023 0.000 1.326 356 N CA -0.006 53.054 53.050 0.017 0.000 1.207 356 N CB 0.477 38.969 38.487 0.010 0.000 1.477 356 N HN 0.126 nan 8.380 nan 0.000 0.541 357 K N 0.296 120.717 120.400 0.035 0.000 2.395 357 K HA 0.441 4.761 4.320 -0.001 0.000 0.245 357 K C -0.481 176.142 176.600 0.037 0.000 1.017 357 K CA -0.501 55.810 56.287 0.039 0.000 0.852 357 K CB 2.042 34.583 32.500 0.069 0.000 1.311 357 K HN -0.093 nan 8.250 nan 0.000 0.452 358 T N 1.659 116.228 114.554 0.026 0.000 2.772 358 T HA 0.458 4.807 4.350 -0.001 0.000 0.288 358 T C -0.199 174.529 174.700 0.045 0.000 0.994 358 T CA -0.514 61.599 62.100 0.022 0.000 0.951 358 T CB 0.336 69.198 68.868 -0.009 0.000 0.933 358 T HN 0.185 nan 8.240 nan 0.000 0.447 359 I N 4.590 125.218 120.570 0.096 0.000 2.315 359 I HA 0.447 4.617 4.170 -0.001 0.000 0.291 359 I C -0.103 176.069 176.117 0.091 0.000 1.006 359 I CA -0.329 61.044 61.300 0.123 0.000 1.265 359 I CB 0.805 38.863 38.000 0.097 0.000 1.387 359 I HN 0.538 nan 8.210 nan 0.000 0.475 360 I N 5.834 126.437 120.570 0.055 0.000 2.569 360 I HA 0.438 4.607 4.170 -0.001 0.000 0.296 360 I C -0.929 175.308 176.117 0.200 0.000 1.028 360 I CA -0.593 60.769 61.300 0.103 0.000 1.082 360 I CB 1.791 39.843 38.000 0.086 0.000 1.264 360 I HN 0.294 nan 8.210 nan 0.000 0.429 361 F N 4.111 124.310 119.950 0.414 0.000 2.427 361 F HA 0.449 4.976 4.527 -0.001 0.000 0.348 361 F C 0.172 176.167 175.800 0.324 0.000 1.125 361 F CA -0.858 57.371 58.000 0.381 0.000 0.989 361 F CB 1.382 40.621 39.000 0.399 0.000 1.165 361 F HN 0.443 nan 8.300 nan 0.000 0.442 362 N N 4.156 123.124 118.700 0.448 0.000 2.292 362 N HA 0.456 5.195 4.740 -0.001 0.000 0.303 362 N C -2.743 172.920 175.510 0.255 0.000 1.140 362 N CA -1.707 51.523 53.050 0.300 0.000 0.788 362 N CB 2.232 40.829 38.487 0.184 0.000 1.361 362 N HN 0.143 nan 8.380 nan 0.000 0.489 363 P HA -0.011 nan 4.420 nan 0.000 0.272 363 P C 0.088 177.426 177.300 0.062 0.000 1.254 363 P CA -0.149 63.060 63.100 0.182 0.000 0.795 363 P CB 0.397 32.218 31.700 0.202 0.000 1.022 364 S N -0.102 115.606 115.700 0.013 0.000 2.558 364 S HA -0.033 4.437 4.470 -0.001 0.000 0.287 364 S C 1.327 175.941 174.600 0.023 0.000 1.321 364 S CA 0.264 58.458 58.200 -0.009 0.000 1.048 364 S CB -0.385 62.816 63.200 0.001 0.000 0.844 364 S HN 0.320 nan 8.310 nan 0.000 0.512 365 S N 2.644 118.351 115.700 0.011 0.000 2.425 365 S HA 0.389 4.859 4.470 -0.001 0.000 0.225 365 S C 0.849 175.462 174.600 0.022 0.000 1.024 365 S CA 0.564 58.775 58.200 0.017 0.000 0.951 365 S CB -0.322 62.882 63.200 0.006 0.000 0.796 365 S HN 1.263 nan 8.310 nan 0.000 0.498 366 G N -1.451 107.362 108.800 0.022 0.000 2.356 366 G HA2 0.496 4.455 3.960 -0.001 0.000 0.300 366 G HA3 0.496 4.455 3.960 -0.001 0.000 0.300 366 G C -0.389 174.527 174.900 0.027 0.000 1.331 366 G CA -0.199 44.918 45.100 0.027 0.000 0.905 366 G HN 0.933 nan 8.290 nan 0.000 0.587 367 G N -0.732 108.087 108.800 0.031 0.000 2.342 367 G HA2 0.385 4.345 3.960 -0.001 0.000 0.220 367 G HA3 0.385 4.345 3.960 -0.001 0.000 0.220 367 G C -0.980 173.948 174.900 0.047 0.000 1.243 367 G CA 0.242 45.362 45.100 0.034 0.000 1.083 367 G HN 1.167 nan 8.290 nan 0.000 0.500 368 D N 1.620 122.053 120.400 0.054 0.000 2.472 368 D HA 0.341 4.980 4.640 -0.001 0.000 0.237 368 D C -1.001 175.363 176.300 0.107 0.000 1.141 368 D CA -0.732 53.313 54.000 0.075 0.000 0.875 368 D CB 1.081 41.930 40.800 0.083 0.000 1.192 368 D HN 0.058 nan 8.370 nan 0.000 0.450 369 P HA -0.148 nan 4.420 nan 0.000 0.216 369 P C 0.892 178.365 177.300 0.288 0.000 1.150 369 P CA 1.170 64.387 63.100 0.196 0.000 0.843 369 P CB 0.333 32.128 31.700 0.158 0.000 0.787 370 E N -0.527 119.851 120.200 0.297 0.000 2.130 370 E HA -0.191 4.159 4.350 -0.001 0.000 0.196 370 E C 1.710 178.370 176.600 0.100 0.000 0.998 370 E CA 1.383 57.898 56.400 0.191 0.000 0.806 370 E CB -0.944 28.861 29.700 0.176 0.000 0.738 370 E HN 0.444 nan 8.360 nan 0.000 0.459 371 I N -3.697 116.933 120.570 0.100 0.000 3.645 371 I HA 0.054 4.223 4.170 -0.001 0.000 0.300 371 I C 1.639 177.795 176.117 0.065 0.000 1.260 371 I CA 0.225 61.564 61.300 0.065 0.000 1.365 371 I CB 0.078 38.104 38.000 0.043 0.000 1.077 371 I HN -0.153 nan 8.210 nan 0.000 0.439 372 V N 1.036 121.003 119.914 0.089 0.000 2.488 372 V HA -0.016 4.104 4.120 -0.001 0.000 0.246 372 V C 1.396 177.562 176.094 0.121 0.000 1.046 372 V CA 1.714 64.065 62.300 0.086 0.000 1.053 372 V CB -1.139 30.737 31.823 0.089 0.000 0.679 372 V HN 0.706 nan 8.190 nan 0.000 0.458 373 T N -2.041 112.608 114.554 0.158 0.000 2.943 373 T HA 0.371 4.720 4.350 -0.001 0.000 0.284 373 T C -0.193 174.625 174.700 0.196 0.000 1.015 373 T CA -0.482 61.734 62.100 0.193 0.000 1.042 373 T CB 1.285 70.294 68.868 0.235 0.000 1.055 373 T HN 0.373 nan 8.240 nan 0.000 0.500 374 H N 2.201 121.359 119.070 0.147 0.000 3.205 374 H HA 0.432 4.988 4.556 -0.001 0.000 0.262 374 H C 0.290 175.740 175.328 0.203 0.000 1.333 374 H CA -0.577 55.557 56.048 0.142 0.000 1.499 374 H CB -0.754 29.085 29.762 0.129 0.000 1.609 374 H HN 0.749 nan 8.280 nan 0.000 0.498 375 S N 4.050 119.715 115.700 -0.058 0.000 2.693 375 S HA 0.751 5.221 4.470 -0.001 0.000 0.276 375 S C -0.490 174.102 174.600 -0.013 0.000 1.192 375 S CA -0.214 57.815 58.200 -0.285 0.000 0.994 375 S CB 1.337 64.134 63.200 -0.671 0.000 1.012 375 S HN 0.697 nan 8.310 nan 0.000 0.550 376 F N -2.370 117.412 119.950 -0.281 0.000 3.032 376 F HA 0.525 5.052 4.527 -0.001 0.000 0.331 376 F C -1.781 173.999 175.800 -0.034 0.000 1.125 376 F CA -1.156 56.768 58.000 -0.127 0.000 0.873 376 F CB 0.679 39.587 39.000 -0.154 0.000 1.374 376 F HN 0.645 nan 8.300 nan 0.000 0.452 377 N N 1.059 119.805 118.700 0.076 0.000 2.372 377 N HA 0.519 5.258 4.740 -0.001 0.000 0.285 377 N C -1.969 173.560 175.510 0.031 0.000 1.008 377 N CA -0.102 52.854 53.050 -0.155 0.000 0.880 377 N CB 2.018 40.362 38.487 -0.238 0.000 1.239 377 N HN 0.956 nan 8.380 nan 0.000 0.484 378 c N 2.372 120.977 118.600 0.008 0.000 2.441 378 c HA 0.662 5.231 4.570 -0.001 0.000 0.318 378 c C 1.393 175.491 174.090 0.012 0.000 1.222 378 c CA 0.600 56.981 56.329 0.086 0.000 1.474 378 c CB -0.273 42.337 42.510 0.166 0.000 2.125 378 c HN 0.948 nan 8.230 nan 0.000 0.479 379 G N 3.470 112.255 108.800 -0.025 0.000 2.244 379 G HA2 0.054 4.014 3.960 -0.001 0.000 0.274 379 G HA3 0.054 4.014 3.960 -0.001 0.000 0.274 379 G C 1.282 176.108 174.900 -0.123 0.000 1.002 379 G CA 1.465 46.535 45.100 -0.049 0.000 0.740 379 G HN 2.692 nan 8.290 nan 0.000 0.516 380 G N -2.032 106.624 108.800 -0.239 0.000 2.176 380 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.232 380 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.232 380 G C -0.010 174.619 174.900 -0.453 0.000 0.986 380 G CA 0.689 45.565 45.100 -0.373 0.000 0.643 380 G HN 0.905 nan 8.290 nan 0.000 0.522 381 E N -0.185 119.809 120.200 -0.344 0.000 2.204 381 E HA 0.607 4.956 4.350 -0.001 0.000 0.276 381 E C -0.600 175.726 176.600 -0.457 0.000 0.974 381 E CA -0.867 55.345 56.400 -0.313 0.000 0.815 381 E CB 0.761 30.349 29.700 -0.187 0.000 1.119 381 E HN 0.145 nan 8.360 nan 0.000 0.393 382 F N 2.351 122.174 119.950 -0.213 0.000 2.368 382 F HA 0.270 4.797 4.527 -0.000 0.000 0.362 382 F C 0.271 175.938 175.800 -0.221 0.000 1.137 382 F CA -0.445 57.462 58.000 -0.155 0.000 1.161 382 F CB 0.036 39.033 39.000 -0.005 0.000 1.265 382 F HN 0.283 nan 8.300 nan 0.000 0.530 383 F N 2.288 121.954 119.950 -0.473 0.000 2.370 383 F HA 0.431 4.958 4.527 -0.001 0.000 0.324 383 F C -0.528 175.010 175.800 -0.436 0.000 1.116 383 F CA -0.557 57.117 58.000 -0.543 0.000 1.123 383 F CB 0.794 39.024 39.000 -1.284 0.000 1.238 383 F HN 0.222 nan 8.300 nan 0.000 0.536 384 Y N 1.055 121.338 120.300 -0.028 0.000 2.317 384 Y HA 0.375 4.924 4.550 -0.000 0.000 0.329 384 Y C -0.642 175.305 175.900 0.077 0.000 1.101 384 Y CA -1.099 57.014 58.100 0.021 0.000 1.228 384 Y CB 1.140 39.604 38.460 0.007 0.000 1.123 384 Y HN 0.463 nan 8.280 nan 0.000 0.457 385 c N 2.285 121.015 118.600 0.216 0.000 2.397 385 c HA 0.416 4.985 4.570 -0.001 0.000 0.343 385 c C 0.329 174.530 174.090 0.184 0.000 1.188 385 c CA -0.960 55.489 56.329 0.199 0.000 1.992 385 c CB 1.254 43.899 42.510 0.225 0.000 2.358 385 c HN 0.769 nan 8.230 nan 0.000 0.518 386 N N 1.059 119.843 118.700 0.140 0.000 2.408 386 N HA 0.092 4.831 4.740 -0.001 0.000 0.257 386 N C 0.654 176.246 175.510 0.136 0.000 1.064 386 N CA 0.136 53.266 53.050 0.134 0.000 0.952 386 N CB 1.106 39.653 38.487 0.099 0.000 1.093 386 N HN 0.827 nan 8.380 nan 0.000 0.490 387 S N 0.826 116.638 115.700 0.187 0.000 2.572 387 S HA -0.031 4.439 4.470 -0.001 0.000 0.228 387 S C 1.591 176.333 174.600 0.237 0.000 0.963 387 S CA 0.223 58.543 58.200 0.200 0.000 0.939 387 S CB -0.405 63.030 63.200 0.392 0.000 0.804 387 S HN 0.610 nan 8.310 nan 0.000 0.480 388 T N 1.189 115.865 114.554 0.203 0.000 2.684 388 T HA -0.248 4.102 4.350 -0.001 0.000 0.267 388 T C 1.755 176.544 174.700 0.149 0.000 1.036 388 T CA 1.478 63.704 62.100 0.211 0.000 1.148 388 T CB -0.874 68.088 68.868 0.155 0.000 0.863 388 T HN 0.493 nan 8.240 nan 0.000 0.436 389 Q N 0.750 120.592 119.800 0.070 0.000 2.368 389 Q HA 0.071 4.410 4.340 -0.001 0.000 0.210 389 Q C 2.102 178.078 176.000 -0.041 0.000 0.982 389 Q CA 0.978 56.799 55.803 0.030 0.000 0.884 389 Q CB -0.436 28.303 28.738 0.002 0.000 0.933 389 Q HN 0.576 nan 8.270 nan 0.000 0.460 390 L N -1.231 119.862 121.223 -0.218 0.000 2.607 390 L HA 0.149 4.488 4.340 -0.001 0.000 0.228 390 L C -0.014 176.502 176.870 -0.590 0.000 1.123 390 L CA -0.007 54.530 54.840 -0.505 0.000 0.890 390 L CB 0.469 41.861 42.059 -1.111 0.000 1.103 390 L HN 0.097 nan 8.230 nan 0.000 0.468 391 F N -0.538 119.551 119.950 0.233 0.000 2.646 391 F HA 0.292 4.819 4.527 -0.001 0.000 0.336 391 F C -0.053 175.913 175.800 0.277 0.000 1.437 391 F CA -0.278 57.867 58.000 0.242 0.000 1.142 391 F CB 1.155 40.245 39.000 0.150 0.000 1.530 391 F HN -0.298 nan 8.300 nan 0.000 0.591 392 T N -0.694 114.117 114.554 0.429 0.000 3.523 392 T HA 0.019 4.368 4.350 -0.001 0.000 0.265 392 T C -1.009 173.933 174.700 0.403 0.000 0.986 392 T CA -0.470 61.847 62.100 0.361 0.000 1.616 392 T CB 0.061 69.074 68.868 0.242 0.000 0.803 392 T HN 0.371 nan 8.240 nan 0.000 0.603 413 N N 0.686 119.393 118.700 0.012 0.000 2.352 413 N HA 0.475 5.215 4.740 -0.001 0.000 0.291 413 N C -1.342 174.166 175.510 -0.004 0.000 1.040 413 N CA -0.373 52.678 53.050 0.001 0.000 0.864 413 N CB 1.814 40.296 38.487 -0.008 0.000 1.440 413 N HN 0.222 nan 8.380 nan 0.000 0.483 414 I N 2.487 123.046 120.570 -0.018 0.000 2.307 414 I HA 0.143 4.313 4.170 -0.001 0.000 0.287 414 I C 0.176 176.268 176.117 -0.041 0.000 1.054 414 I CA -0.236 61.043 61.300 -0.036 0.000 1.218 414 I CB 0.893 38.841 38.000 -0.086 0.000 1.398 414 I HN 0.204 nan 8.210 nan 0.000 0.475 415 T N 7.587 122.135 114.554 -0.010 0.000 2.729 415 T HA 0.425 4.775 4.350 -0.001 0.000 0.296 415 T C 0.086 174.844 174.700 0.095 0.000 0.928 415 T CA -0.275 61.841 62.100 0.028 0.000 1.045 415 T CB 0.411 69.264 68.868 -0.024 0.000 0.902 415 T HN 0.289 nan 8.240 nan 0.000 0.500 416 L N 6.437 127.730 121.223 0.117 0.000 2.275 416 L HA 0.368 4.707 4.340 -0.001 0.000 0.288 416 L C -2.218 174.747 176.870 0.158 0.000 1.046 416 L CA -2.492 52.414 54.840 0.110 0.000 0.805 416 L CB 1.211 43.294 42.059 0.040 0.000 1.193 416 L HN 0.290 nan 8.230 nan 0.000 0.426 417 P HA 0.065 nan 4.420 nan 0.000 0.267 417 P C -0.739 176.516 177.300 -0.074 0.000 1.209 417 P CA -0.109 62.922 63.100 -0.114 0.000 0.763 417 P CB 0.709 32.406 31.700 -0.006 0.000 0.816 418 c N 4.441 122.948 118.600 -0.156 0.000 3.080 418 c HA 0.819 5.389 4.570 -0.001 0.000 0.307 418 c C -0.620 173.475 174.090 0.009 0.000 1.311 418 c CA -0.309 56.039 56.329 0.031 0.000 1.533 418 c CB 1.684 44.297 42.510 0.170 0.000 1.970 418 c HN 0.707 nan 8.230 nan 0.000 0.467 419 R N 2.410 122.950 120.500 0.067 0.000 2.710 419 R HA 0.715 5.054 4.340 -0.001 0.000 0.270 419 R C -2.069 174.178 176.300 -0.090 0.000 1.021 419 R CA -0.566 55.520 56.100 -0.023 0.000 0.889 419 R CB 1.139 31.415 30.300 -0.040 0.000 1.243 419 R HN 0.750 nan 8.270 nan 0.000 0.464 420 I N 2.363 122.814 120.570 -0.197 0.000 2.493 420 I HA 0.426 4.595 4.170 -0.001 0.000 0.298 420 I C -0.392 175.640 176.117 -0.143 0.000 0.998 420 I CA -0.925 60.213 61.300 -0.270 0.000 1.137 420 I CB 2.123 39.863 38.000 -0.432 0.000 1.310 420 I HN 0.497 nan 8.210 nan 0.000 0.445 421 K N 4.122 124.482 120.400 -0.068 0.000 2.318 421 K HA 0.411 4.730 4.320 -0.001 0.000 0.249 421 K C -0.347 176.251 176.600 -0.004 0.000 0.942 421 K CA -0.666 55.565 56.287 -0.093 0.000 0.808 421 K CB 2.424 34.769 32.500 -0.258 0.000 1.189 421 K HN 0.376 nan 8.250 nan 0.000 0.428 422 Q N 0.501 120.290 119.800 -0.018 0.000 2.349 422 Q HA 0.270 4.609 4.340 -0.001 0.000 0.209 422 Q C -0.111 175.911 176.000 0.037 0.000 0.920 422 Q CA 0.672 56.500 55.803 0.043 0.000 0.901 422 Q CB 0.549 29.305 28.738 0.030 0.000 1.021 422 Q HN 0.465 nan 8.270 nan 0.000 0.519 423 I N 2.150 122.704 120.570 -0.026 0.000 2.339 423 I HA 0.367 4.537 4.170 -0.001 0.000 0.290 423 I C -0.379 175.700 176.117 -0.063 0.000 0.994 423 I CA -0.765 60.515 61.300 -0.033 0.000 1.191 423 I CB 1.034 39.008 38.000 -0.043 0.000 1.343 423 I HN 0.089 nan 8.210 nan 0.000 0.458 424 I N 2.752 123.295 120.570 -0.046 0.000 3.264 424 I HA 0.594 4.763 4.170 -0.001 0.000 0.315 424 I C -1.052 175.078 176.117 0.021 0.000 1.154 424 I CA -1.073 60.216 61.300 -0.018 0.000 0.962 424 I CB 2.128 40.097 38.000 -0.051 0.000 1.265 424 I HN 0.259 nan 8.210 nan 0.000 0.463 425 N N 3.295 122.044 118.700 0.081 0.000 2.434 425 N HA 0.434 5.174 4.740 -0.001 0.000 0.272 425 N C -0.640 174.929 175.510 0.098 0.000 1.040 425 N CA -0.297 52.800 53.050 0.077 0.000 0.956 425 N CB 1.469 40.015 38.487 0.098 0.000 1.108 425 N HN 0.593 nan 8.380 nan 0.000 0.481 426 M N 1.488 121.119 119.600 0.052 0.000 2.245 426 M HA 0.085 4.565 4.480 -0.001 0.000 0.330 426 M C 1.444 177.776 176.300 0.055 0.000 1.098 426 M CA 0.011 55.321 55.300 0.017 0.000 1.172 426 M CB 0.924 33.477 32.600 -0.080 0.000 1.467 426 M HN 0.687 nan 8.290 nan 0.000 0.454 427 W N 0.612 121.927 121.300 0.025 0.000 2.808 427 W HA 0.097 4.756 4.660 -0.001 0.000 0.266 427 W C 0.944 177.465 176.519 0.003 0.000 1.247 427 W CA 0.049 57.394 57.345 -0.000 0.000 1.440 427 W CB -0.520 28.914 29.460 -0.043 0.000 1.040 427 W HN 0.602 nan 8.180 nan 0.000 0.606 428 Q N 1.919 121.074 119.800 -1.076 0.000 2.050 428 Q HA -0.135 4.204 4.340 -0.001 0.000 0.202 428 Q C 0.517 176.315 176.000 -0.335 0.000 0.980 428 Q CA 2.289 57.467 55.803 -1.041 0.000 0.840 428 Q CB -0.121 27.988 28.738 -1.047 0.000 0.898 428 Q HN 0.577 nan 8.270 nan 0.000 0.424 429 E N -1.941 118.122 120.200 -0.229 0.000 2.430 429 E HA 0.460 4.809 4.350 -0.001 0.000 0.279 429 E C -1.197 175.371 176.600 -0.053 0.000 1.003 429 E CA -0.902 55.443 56.400 -0.091 0.000 0.801 429 E CB 1.352 30.998 29.700 -0.090 0.000 1.313 429 E HN -0.215 nan 8.360 nan 0.000 0.459 430 V N 1.039 120.943 119.914 -0.017 0.000 2.540 430 V HA 0.506 4.625 4.120 -0.001 0.000 0.297 430 V C 0.685 176.770 176.094 -0.015 0.000 1.024 430 V CA 1.451 63.749 62.300 -0.003 0.000 1.105 430 V CB -0.110 31.715 31.823 0.005 0.000 0.938 430 V HN 0.882 nan 8.190 nan 0.000 0.482 431 G N 5.006 113.800 108.800 -0.010 0.000 2.320 431 G HA2 0.367 4.326 3.960 -0.001 0.000 0.297 431 G HA3 0.367 4.326 3.960 -0.001 0.000 0.297 431 G C -1.632 173.263 174.900 -0.009 0.000 1.344 431 G CA -0.996 44.094 45.100 -0.016 0.000 0.851 431 G HN 0.533 nan 8.290 nan 0.000 0.567 432 K N -0.526 119.864 120.400 -0.016 0.000 2.318 432 K HA 0.830 5.149 4.320 -0.001 0.000 0.249 432 K C -0.360 176.222 176.600 -0.030 0.000 0.942 432 K CA -0.554 55.724 56.287 -0.015 0.000 0.808 432 K CB 2.537 35.027 32.500 -0.016 0.000 1.189 432 K HN 1.021 nan 8.250 nan 0.000 0.428 433 A N 2.225 125.030 122.820 -0.026 0.000 2.515 433 A HA 0.749 5.069 4.320 -0.001 0.000 0.296 433 A C -1.512 176.037 177.584 -0.058 0.000 1.094 433 A CA -0.795 51.203 52.037 -0.065 0.000 0.718 433 A CB 1.800 20.770 19.000 -0.051 0.000 1.307 433 A HN 0.749 nan 8.150 nan 0.000 0.408 434 M N 1.963 121.479 119.600 -0.140 0.000 2.106 434 M HA 0.542 5.022 4.480 -0.001 0.000 0.288 434 M C -2.029 174.177 176.300 -0.157 0.000 0.941 434 M CA -0.335 54.920 55.300 -0.075 0.000 0.934 434 M CB 0.889 33.452 32.600 -0.062 0.000 1.551 434 M HN 0.766 nan 8.290 nan 0.000 0.437 435 Y N 1.761 122.046 120.300 -0.025 0.000 2.480 435 Y HA 0.716 5.266 4.550 -0.001 0.000 0.323 435 Y C 0.744 176.658 175.900 0.023 0.000 1.267 435 Y CA -0.354 57.764 58.100 0.030 0.000 1.336 435 Y CB 0.995 39.524 38.460 0.114 0.000 1.361 435 Y HN 0.720 nan 8.280 nan 0.000 0.518 436 A N 1.651 124.585 122.820 0.190 0.000 2.332 436 A HA 0.490 4.810 4.320 -0.001 0.000 0.258 436 A C -2.463 175.180 177.584 0.098 0.000 1.087 436 A CA -1.432 50.665 52.037 0.101 0.000 0.802 436 A CB -0.522 18.523 19.000 0.075 0.000 1.042 436 A HN 0.476 nan 8.150 nan 0.000 0.489 437 P HA 0.286 nan 4.420 nan 0.000 0.272 437 P C -2.468 174.846 177.300 0.024 0.000 1.240 437 P CA -0.871 62.248 63.100 0.030 0.000 0.791 437 P CB -0.264 31.444 31.700 0.013 0.000 0.978 438 P HA 0.079 nan 4.420 nan 0.000 0.270 438 P C 0.504 177.805 177.300 0.001 0.000 1.223 438 P CA 0.086 63.183 63.100 -0.005 0.000 0.785 438 P CB 0.276 31.959 31.700 -0.027 0.000 0.923 439 I N -1.044 119.527 120.570 0.002 0.000 3.025 439 I HA 0.207 4.376 4.170 -0.001 0.000 0.236 439 I C 0.882 177.001 176.117 0.004 0.000 1.063 439 I CA 0.065 61.367 61.300 0.004 0.000 1.476 439 I CB -0.630 37.373 38.000 0.005 0.000 1.331 439 I HN 0.030 nan 8.210 nan 0.000 0.457 440 R N 2.047 122.550 120.500 0.005 0.000 2.802 440 R HA -0.006 4.333 4.340 -0.001 0.000 0.264 440 R C 1.215 177.521 176.300 0.009 0.000 0.996 440 R CA 0.832 56.937 56.100 0.009 0.000 1.123 440 R CB -0.034 30.274 30.300 0.013 0.000 0.996 440 R HN 0.611 nan 8.270 nan 0.000 0.444 441 G N 0.983 109.791 108.800 0.012 0.000 2.454 441 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.214 441 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.214 441 G C 0.297 175.209 174.900 0.019 0.000 1.217 441 G CA 0.202 45.310 45.100 0.013 0.000 0.799 441 G HN 0.547 nan 8.290 nan 0.000 0.538 442 Q N 0.325 120.142 119.800 0.028 0.000 2.278 442 Q HA 0.406 4.746 4.340 -0.001 0.000 0.257 442 Q C -0.901 175.133 176.000 0.057 0.000 0.928 442 Q CA -0.505 55.324 55.803 0.044 0.000 0.932 442 Q CB 0.965 29.730 28.738 0.045 0.000 1.221 442 Q HN 0.128 nan 8.270 nan 0.000 0.434 443 I N 5.394 126.014 120.570 0.083 0.000 2.395 443 I HA 0.306 4.476 4.170 -0.001 0.000 0.282 443 I C -0.062 176.191 176.117 0.226 0.000 1.107 443 I CA -0.108 61.269 61.300 0.129 0.000 1.210 443 I CB 0.127 38.185 38.000 0.097 0.000 1.456 443 I HN 0.611 nan 8.210 nan 0.000 0.504 444 R N 2.568 123.155 120.500 0.146 0.000 2.528 444 R HA 0.642 4.981 4.340 -0.001 0.000 0.271 444 R C -0.562 175.781 176.300 0.073 0.000 1.056 444 R CA -0.341 55.829 56.100 0.116 0.000 1.117 444 R CB 2.039 32.379 30.300 0.067 0.000 1.085 444 R HN 0.507 nan 8.270 nan 0.000 0.530 445 c N 0.735 119.332 118.600 -0.005 0.000 2.891 445 c HA 0.493 5.063 4.570 -0.001 0.000 0.342 445 c C -0.802 173.241 174.090 -0.079 0.000 1.126 445 c CA -0.336 55.956 56.329 -0.061 0.000 1.322 445 c CB 1.719 44.127 42.510 -0.169 0.000 1.763 445 c HN 0.828 nan 8.230 nan 0.000 0.491 446 S N 3.710 119.373 115.700 -0.061 0.000 2.561 446 S HA 0.904 5.374 4.470 -0.001 0.000 0.303 446 S C -0.838 173.715 174.600 -0.077 0.000 1.110 446 S CA -0.182 57.979 58.200 -0.066 0.000 1.034 446 S CB 1.166 64.343 63.200 -0.038 0.000 1.010 446 S HN 0.924 nan 8.310 nan 0.000 0.482 447 S N 3.881 119.518 115.700 -0.105 0.000 2.536 447 S HA 0.481 4.951 4.470 -0.001 0.000 0.271 447 S C -1.289 173.256 174.600 -0.093 0.000 1.134 447 S CA -1.045 57.092 58.200 -0.106 0.000 0.897 447 S CB 1.320 64.418 63.200 -0.170 0.000 1.094 447 S HN 0.780 nan 8.310 nan 0.000 0.473 448 N N 1.907 120.570 118.700 -0.061 0.000 2.444 448 N HA 0.336 5.075 4.740 -0.001 0.000 0.271 448 N C -0.676 174.804 175.510 -0.050 0.000 1.069 448 N CA -0.097 52.927 53.050 -0.044 0.000 0.965 448 N CB 0.760 39.234 38.487 -0.020 0.000 1.092 448 N HN 0.552 nan 8.380 nan 0.000 0.476 449 I N 1.937 122.480 120.570 -0.045 0.000 2.363 449 I HA -0.008 4.162 4.170 -0.001 0.000 0.292 449 I C 1.787 177.903 176.117 -0.001 0.000 1.075 449 I CA -0.046 61.232 61.300 -0.038 0.000 1.333 449 I CB 0.619 38.613 38.000 -0.010 0.000 1.415 449 I HN 0.590 nan 8.210 nan 0.000 0.502 450 T N 1.433 115.982 114.554 -0.007 0.000 3.033 450 T HA 0.290 4.639 4.350 -0.001 0.000 0.248 450 T C 0.793 175.490 174.700 -0.005 0.000 1.040 450 T CA 0.264 62.365 62.100 0.000 0.000 1.133 450 T CB 0.476 69.351 68.868 0.012 0.000 0.895 450 T HN 0.624 nan 8.240 nan 0.000 0.465 451 G N 0.447 109.244 108.800 -0.006 0.000 2.975 451 G HA2 0.671 4.631 3.960 -0.001 0.000 0.291 451 G HA3 0.671 4.631 3.960 -0.001 0.000 0.291 451 G C -2.119 172.774 174.900 -0.010 0.000 1.334 451 G CA -0.987 44.102 45.100 -0.017 0.000 0.843 451 G HN 0.302 nan 8.290 nan 0.000 0.548 452 L N -1.472 119.739 121.223 -0.021 0.000 2.600 452 L HA 0.649 4.989 4.340 -0.001 0.000 0.257 452 L C -0.979 175.874 176.870 -0.029 0.000 1.048 452 L CA -0.466 54.367 54.840 -0.011 0.000 0.869 452 L CB 2.177 44.240 42.059 0.007 0.000 1.482 452 L HN 0.418 nan 8.230 nan 0.000 0.408 453 L N 2.121 123.322 121.223 -0.037 0.000 2.404 453 L HA 0.671 5.010 4.340 -0.001 0.000 0.272 453 L C -1.058 175.774 176.870 -0.063 0.000 0.980 453 L CA -0.245 54.571 54.840 -0.041 0.000 0.836 453 L CB 1.490 43.523 42.059 -0.043 0.000 1.238 453 L HN 0.362 nan 8.230 nan 0.000 0.408 454 L N 1.919 123.123 121.223 -0.031 0.000 2.271 454 L HA 0.840 5.179 4.340 -0.001 0.000 0.265 454 L C -0.032 176.867 176.870 0.049 0.000 1.013 454 L CA -0.691 54.146 54.840 -0.005 0.000 0.820 454 L CB 2.503 44.592 42.059 0.049 0.000 1.352 454 L HN 0.581 nan 8.230 nan 0.000 0.443 455 T N -1.846 112.761 114.554 0.089 0.000 2.933 455 T HA 0.509 4.859 4.350 -0.001 0.000 0.305 455 T C -0.897 173.869 174.700 0.110 0.000 1.092 455 T CA -0.900 61.243 62.100 0.071 0.000 1.008 455 T CB 2.331 71.201 68.868 0.003 0.000 1.102 455 T HN 0.624 nan 8.240 nan 0.000 0.469 456 R N 1.233 121.757 120.500 0.040 0.000 2.460 456 R HA 0.443 4.782 4.340 -0.001 0.000 0.303 456 R C -1.249 174.928 176.300 -0.205 0.000 0.968 456 R CA -0.593 55.395 56.100 -0.186 0.000 0.889 456 R CB 0.756 30.878 30.300 -0.297 0.000 1.123 456 R HN 0.646 nan 8.270 nan 0.000 0.455 457 D N 2.827 123.072 120.400 -0.258 0.000 2.358 457 D HA 0.206 4.845 4.640 -0.001 0.000 0.258 457 D C 0.325 176.502 176.300 -0.205 0.000 1.223 457 D CA 0.409 54.303 54.000 -0.177 0.000 0.886 457 D CB 1.608 42.317 40.800 -0.152 0.000 1.120 457 D HN 0.720 nan 8.370 nan 0.000 0.482 458 G N 0.517 109.233 108.800 -0.140 0.000 3.356 458 G HA2 0.692 4.652 3.960 -0.001 0.000 0.178 458 G HA3 0.692 4.652 3.960 -0.001 0.000 0.178 458 G C 0.245 175.098 174.900 -0.079 0.000 1.175 458 G CA 0.025 45.051 45.100 -0.124 0.000 0.840 458 G HN 0.794 nan 8.290 nan 0.000 0.658 459 G N -0.873 107.896 108.800 -0.053 0.000 2.787 459 G HA2 0.058 4.018 3.960 -0.001 0.000 0.685 459 G HA3 0.058 4.018 3.960 -0.001 0.000 0.685 459 G C -0.085 174.795 174.900 -0.033 0.000 1.437 459 G CA 0.234 45.312 45.100 -0.036 0.000 0.872 459 G HN 0.949 nan 8.290 nan 0.000 0.566 460 K N 0.452 120.839 120.400 -0.022 0.000 2.686 460 K HA 0.168 4.487 4.320 -0.001 0.000 0.244 460 K C 1.225 177.811 176.600 -0.024 0.000 1.262 460 K CA 0.968 57.244 56.287 -0.018 0.000 1.199 460 K CB -0.305 32.188 32.500 -0.011 0.000 1.428 460 K HN 0.500 nan 8.250 nan 0.000 0.247 461 D N 0.364 120.743 120.400 -0.035 0.000 2.240 461 D HA -0.085 4.555 4.640 -0.001 0.000 0.206 461 D C -0.671 175.608 176.300 -0.035 0.000 0.963 461 D CA 1.211 55.188 54.000 -0.037 0.000 0.863 461 D CB 0.178 40.947 40.800 -0.051 0.000 0.973 461 D HN 0.562 nan 8.370 nan 0.000 0.501 462 T N -0.606 113.926 114.554 -0.038 0.000 1.972 462 T HA -0.224 4.125 4.350 -0.001 0.000 0.577 462 T C 0.258 174.938 174.700 -0.034 0.000 0.896 462 T CA 0.976 63.058 62.100 -0.031 0.000 3.068 462 T CB -2.332 66.525 68.868 -0.018 0.000 1.801 462 T HN 0.347 nan 8.240 nan 0.000 0.401 463 N N 1.681 120.355 118.700 -0.043 0.000 2.257 463 N HA 0.434 5.173 4.740 -0.001 0.000 0.200 463 N C 1.713 177.203 175.510 -0.034 0.000 1.163 463 N CA -0.286 52.740 53.050 -0.041 0.000 0.891 463 N CB 0.498 38.953 38.487 -0.054 0.000 1.067 463 N HN 1.169 nan 8.380 nan 0.000 0.497 464 G N 1.552 110.333 108.800 -0.031 0.000 2.159 464 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.256 464 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.256 464 G C 0.198 175.084 174.900 -0.023 0.000 0.977 464 G CA 0.863 45.952 45.100 -0.019 0.000 0.652 464 G HN 0.497 nan 8.290 nan 0.000 0.531 465 T N -2.719 111.808 114.554 -0.045 0.000 2.883 465 T HA 0.719 5.069 4.350 -0.001 0.000 0.301 465 T C -1.437 173.192 174.700 -0.118 0.000 1.158 465 T CA -0.708 61.359 62.100 -0.055 0.000 1.007 465 T CB 3.098 71.937 68.868 -0.049 0.000 1.186 465 T HN 0.130 nan 8.240 nan 0.000 0.499 466 E N 1.436 121.546 120.200 -0.150 0.000 2.234 466 E HA 0.521 4.870 4.350 -0.001 0.000 0.266 466 E C -0.810 175.530 176.600 -0.433 0.000 0.877 466 E CA -0.571 55.609 56.400 -0.368 0.000 0.758 466 E CB 2.575 32.000 29.700 -0.459 0.000 1.170 466 E HN 0.679 nan 8.360 nan 0.000 0.415 467 I N 2.575 122.823 120.570 -0.538 0.000 2.412 467 I HA 0.432 4.602 4.170 -0.001 0.000 0.296 467 I C -0.605 175.185 176.117 -0.544 0.000 0.987 467 I CA -0.748 60.354 61.300 -0.331 0.000 1.180 467 I CB 0.832 38.748 38.000 -0.141 0.000 1.340 467 I HN 0.308 nan 8.210 nan 0.000 0.455 468 F N 4.241 124.309 119.950 0.198 0.000 2.551 468 F HA 0.651 5.178 4.527 -0.001 0.000 0.316 468 F C 0.015 175.910 175.800 0.157 0.000 1.089 468 F CA -0.713 57.416 58.000 0.214 0.000 0.915 468 F CB 1.774 41.017 39.000 0.405 0.000 1.186 468 F HN 0.247 nan 8.300 nan 0.000 0.456 469 R N 1.423 122.020 120.500 0.162 0.000 2.795 469 R HA 0.519 4.858 4.340 -0.001 0.000 0.275 469 R C -2.938 173.228 176.300 -0.223 0.000 0.981 469 R CA -2.242 53.832 56.100 -0.043 0.000 0.917 469 R CB 1.872 32.156 30.300 -0.025 0.000 1.202 469 R HN 0.242 nan 8.270 nan 0.000 0.469 470 P HA 0.042 nan 4.420 nan 0.000 0.267 470 P C -0.442 176.721 177.300 -0.228 0.000 1.200 470 P CA 0.181 62.952 63.100 -0.549 0.000 0.772 470 P CB 0.742 31.992 31.700 -0.749 0.000 0.855 471 G N 0.144 108.851 108.800 -0.155 0.000 3.211 471 G HA2 0.789 4.748 3.960 -0.001 0.000 0.262 471 G HA3 0.789 4.748 3.960 -0.001 0.000 0.262 471 G C -0.454 174.413 174.900 -0.054 0.000 1.352 471 G CA -0.594 44.458 45.100 -0.079 0.000 1.004 471 G HN 0.799 nan 8.290 nan 0.000 0.559 472 G N -3.220 105.555 108.800 -0.042 0.000 2.353 472 G HA2 0.537 4.496 3.960 -0.001 0.000 0.615 472 G HA3 0.537 4.496 3.960 -0.001 0.000 0.615 472 G C 0.573 175.455 174.900 -0.029 0.000 1.280 472 G CA 0.874 45.949 45.100 -0.043 0.000 1.000 472 G HN 2.517 nan 8.290 nan 0.000 0.516 473 G N -0.768 108.012 108.800 -0.034 0.000 2.799 473 G HA2 -0.022 3.938 3.960 -0.001 0.000 0.200 473 G HA3 -0.022 3.938 3.960 -0.001 0.000 0.200 473 G C 0.189 175.084 174.900 -0.008 0.000 1.206 473 G CA 1.078 46.179 45.100 0.002 0.000 0.827 473 G HN 1.676 nan 8.290 nan 0.000 0.511 474 D N 2.189 122.557 120.400 -0.053 0.000 2.422 474 D HA 0.425 5.064 4.640 -0.001 0.000 0.227 474 D C 1.967 178.135 176.300 -0.220 0.000 1.190 474 D CA -0.524 53.422 54.000 -0.090 0.000 0.905 474 D CB 0.391 41.141 40.800 -0.083 0.000 1.034 474 D HN 0.101 nan 8.370 nan 0.000 0.507 475 M N 2.942 122.372 119.600 -0.282 0.000 2.446 475 M HA -0.092 4.388 4.480 -0.001 0.000 0.263 475 M C 1.681 177.338 176.300 -1.071 0.000 1.066 475 M CA 0.833 55.716 55.300 -0.695 0.000 1.087 475 M CB -0.611 31.551 32.600 -0.730 0.000 1.406 475 M HN 0.385 nan 8.290 nan 0.000 0.459 476 R N 0.145 120.251 120.500 -0.657 0.000 2.152 476 R HA -0.136 4.204 4.340 -0.001 0.000 0.232 476 R C 1.524 177.644 176.300 -0.300 0.000 1.117 476 R CA 0.973 56.789 56.100 -0.474 0.000 0.981 476 R CB -0.261 29.886 30.300 -0.255 0.000 0.870 476 R HN 0.417 nan 8.270 nan 0.000 0.451 477 D N 0.221 120.460 120.400 -0.268 0.000 2.183 477 D HA -0.080 4.559 4.640 -0.001 0.000 0.203 477 D C 1.338 177.544 176.300 -0.156 0.000 0.969 477 D CA 0.860 54.785 54.000 -0.125 0.000 0.842 477 D CB -0.166 40.597 40.800 -0.061 0.000 0.957 477 D HN 0.335 nan 8.370 nan 0.000 0.484 478 N N -0.021 118.465 118.700 -0.356 0.000 2.188 478 N HA -0.129 4.611 4.740 -0.001 0.000 0.184 478 N C 1.905 177.487 175.510 0.121 0.000 1.018 478 N CA 0.736 53.636 53.050 -0.249 0.000 0.858 478 N CB -0.141 38.017 38.487 -0.550 0.000 0.989 478 N HN 0.400 nan 8.380 nan 0.000 0.426 479 W N 1.611 122.931 121.300 0.034 0.000 2.388 479 W HA 0.019 4.678 4.660 -0.001 0.000 0.294 479 W C 2.455 179.014 176.519 0.067 0.000 1.212 479 W CA -0.393 56.990 57.345 0.064 0.000 1.271 479 W CB -0.114 29.389 29.460 0.072 0.000 1.126 479 W HN -0.012 nan 8.180 nan 0.000 0.535 480 R N 0.930 121.565 120.500 0.224 0.000 2.081 480 R HA -0.147 4.193 4.340 -0.001 0.000 0.235 480 R C 2.346 178.731 176.300 0.140 0.000 1.131 480 R CA 1.880 58.037 56.100 0.095 0.000 0.960 480 R CB -1.086 29.148 30.300 -0.110 0.000 0.856 480 R HN 0.148 nan 8.270 nan 0.000 0.436 481 S N 0.622 116.385 115.700 0.105 0.000 2.488 481 S HA -0.124 4.345 4.470 -0.001 0.000 0.246 481 S C 1.380 176.154 174.600 0.290 0.000 0.992 481 S CA 1.104 59.371 58.200 0.112 0.000 0.963 481 S CB -0.023 63.213 63.200 0.061 0.000 0.754 481 S HN 0.281 nan 8.310 nan 0.000 0.519 482 E N 0.351 120.752 120.200 0.336 0.000 2.391 482 E HA 0.313 4.662 4.350 -0.001 0.000 0.206 482 E C 1.335 178.164 176.600 0.382 0.000 0.851 482 E CA 0.260 56.890 56.400 0.383 0.000 1.059 482 E CB 0.143 30.076 29.700 0.388 0.000 1.065 482 E HN 0.515 nan 8.360 nan 0.000 0.512 483 L N 1.393 122.805 121.223 0.316 0.000 2.769 483 L HA 0.129 4.469 4.340 -0.001 0.000 0.240 483 L C 1.795 178.737 176.870 0.120 0.000 1.163 483 L CA -0.149 54.865 54.840 0.290 0.000 0.962 483 L CB -0.243 41.967 42.059 0.253 0.000 1.258 483 L HN 0.130 nan 8.230 nan 0.000 0.513 484 Y N 0.853 121.163 120.300 0.016 0.000 2.403 484 Y HA -0.160 4.389 4.550 -0.001 0.000 0.291 484 Y C 2.025 177.930 175.900 0.008 0.000 1.143 484 Y CA 0.855 58.921 58.100 -0.056 0.000 1.257 484 Y CB -0.575 37.789 38.460 -0.160 0.000 0.984 484 Y HN 0.189 nan 8.280 nan 0.000 0.550 485 K N -0.825 119.077 120.400 -0.831 0.000 2.387 485 K HA 0.146 4.465 4.320 -0.001 0.000 0.198 485 K C -0.933 175.297 176.600 -0.616 0.000 1.022 485 K CA -0.224 55.579 56.287 -0.807 0.000 1.128 485 K CB -0.263 31.569 32.500 -1.112 0.000 0.853 485 K HN 0.355 nan 8.250 nan 0.000 0.523 486 Y N 1.485 121.772 120.300 -0.023 0.000 2.534 486 Y HA 0.411 4.960 4.550 -0.001 0.000 0.329 486 Y C -0.190 175.872 175.900 0.269 0.000 1.154 486 Y CA -1.058 57.113 58.100 0.118 0.000 1.192 486 Y CB 1.833 40.320 38.460 0.045 0.000 1.275 486 Y HN -0.144 nan 8.280 nan 0.000 0.491 487 K N 1.193 121.833 120.400 0.400 0.000 2.582 487 K HA 0.366 4.685 4.320 -0.001 0.000 0.259 487 K C -2.340 174.302 176.600 0.071 0.000 0.973 487 K CA -0.484 55.897 56.287 0.157 0.000 0.880 487 K CB 1.898 34.334 32.500 -0.107 0.000 1.310 487 K HN 0.565 nan 8.250 nan 0.000 0.443 488 V N 4.338 124.264 119.914 0.020 0.000 2.686 488 V HA 0.664 4.784 4.120 -0.001 0.000 0.295 488 V C -0.897 175.218 176.094 0.035 0.000 1.057 488 V CA -0.095 62.213 62.300 0.013 0.000 1.012 488 V CB 1.500 33.288 31.823 -0.058 0.000 1.006 488 V HN 0.555 nan 8.190 nan 0.000 0.477 489 V N 5.889 125.872 119.914 0.116 0.000 3.087 489 V HA 0.506 4.626 4.120 -0.001 0.000 0.306 489 V C -0.543 175.718 176.094 0.279 0.000 1.187 489 V CA -1.078 61.307 62.300 0.143 0.000 0.999 489 V CB 2.339 34.187 31.823 0.040 0.000 1.049 489 V HN 1.026 nan 8.190 nan 0.000 0.431 490 K N 4.728 125.246 120.400 0.197 0.000 2.297 490 K HA 0.404 4.723 4.320 -0.001 0.000 0.286 490 K C -0.170 176.360 176.600 -0.118 0.000 1.053 490 K CA -0.653 55.590 56.287 -0.073 0.000 0.940 490 K CB 0.640 33.086 32.500 -0.091 0.000 1.019 490 K HN 0.586 nan 8.250 nan 0.000 0.475 491 I N 4.445 124.894 120.570 -0.202 0.000 2.821 491 I HA -0.094 4.076 4.170 -0.001 0.000 0.294 491 I C 0.525 176.584 176.117 -0.098 0.000 1.210 491 I CA 1.229 62.457 61.300 -0.120 0.000 1.430 491 I CB -0.315 37.607 38.000 -0.130 0.000 1.356 491 I HN 0.787 nan 8.210 nan 0.000 0.563 492 E N 0.000 120.165 120.200 -0.058 0.000 2.725 492 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 492 E CA 0.000 56.373 56.400 -0.045 0.000 0.976 492 E CB 0.000 29.677 29.700 -0.038 0.000 0.812 492 E HN 0.000 nan 8.360 nan 0.000 0.440