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 2dld_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTKVFAYAIR KDEEPFLNEW KEAHKDIDVD YTDKLLTPET AKLAKGADGV DATA SEQUENCE VVYQQLDYTA DTLQALADAG VTKMSLRNVG VDNIDMDKAK ELGFQITNVP DATA SEQUENCE VYSPNAIAEH AAIQAARVLR QDKRMDEKMA KRDLRWAPTI GREVRDQVVG DATA SEQUENCE VVGTGHIGQV FMRIMEGFGA KVIAYDIFKN PELEKKGYYV DSLDDLYKQA DATA SEQUENCE DVISLHVPDV PANVHMINDK SIAEMKDGVV IVNCSRGRLV DTDAVIRGLD DATA SEQUENCE SGKIFGFVMD TYEDEVGVFN KDWEGKEFPD KRLADLIDRP NVLVTPHTAF DATA SEQUENCE YTTHAVRNMV VKAFNNNLKL INGEKPDSPV ALNKNKF 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.341 176.300 0.068 0.000 1.140 1 M CA 0.000 55.336 55.300 0.060 0.000 0.988 1 M CB 0.000 32.632 32.600 0.053 0.000 1.302 2 T N 0.855 115.458 114.554 0.082 0.000 2.722 2 T HA 0.488 4.840 4.350 0.004 0.000 0.314 2 T C -2.175 172.584 174.700 0.098 0.000 1.675 2 T CA -1.038 61.113 62.100 0.086 0.000 1.003 2 T CB 1.735 70.664 68.868 0.102 0.000 1.602 2 T HN 0.707 nan 8.240 nan 0.000 0.496 3 K N 1.711 122.163 120.400 0.088 0.000 2.535 3 K HA 0.668 4.990 4.320 0.004 0.000 0.250 3 K C -1.799 174.851 176.600 0.083 0.000 0.948 3 K CA -0.546 55.798 56.287 0.096 0.000 0.796 3 K CB 2.005 34.556 32.500 0.084 0.000 1.216 3 K HN 0.460 nan 8.250 nan 0.000 0.432 4 V N 4.464 124.426 119.914 0.079 0.000 2.487 4 V HA 0.475 4.597 4.120 0.004 0.000 0.298 4 V C -0.741 175.374 176.094 0.036 0.000 1.028 4 V CA -0.975 61.321 62.300 -0.007 0.000 0.860 4 V CB 1.279 32.995 31.823 -0.178 0.000 0.991 4 V HN 0.622 nan 8.190 nan 0.000 0.427 5 F N 3.806 123.696 119.950 -0.100 0.000 2.458 5 F HA 0.836 5.365 4.527 0.004 0.000 0.336 5 F C 0.255 175.972 175.800 -0.139 0.000 1.114 5 F CA -0.638 57.303 58.000 -0.100 0.000 0.987 5 F CB 1.457 40.417 39.000 -0.067 0.000 1.130 5 F HN 0.626 nan 8.300 nan 0.000 0.458 6 A N 5.377 127.645 122.820 -0.920 0.000 2.355 6 A HA 0.727 5.049 4.320 0.004 0.000 0.324 6 A C -2.050 175.153 177.584 -0.635 0.000 1.117 6 A CA -0.414 51.294 52.037 -0.548 0.000 0.785 6 A CB 0.654 19.447 19.000 -0.345 0.000 1.254 6 A HN 0.758 nan 8.150 nan 0.000 0.453 7 Y N 0.269 120.475 120.300 -0.156 0.000 2.509 7 Y HA 0.505 5.057 4.550 0.003 0.000 0.341 7 Y C 0.909 176.843 175.900 0.057 0.000 1.038 7 Y CA 0.301 58.386 58.100 -0.026 0.000 1.089 7 Y CB 2.171 40.674 38.460 0.072 0.000 1.241 7 Y HN 1.480 nan 8.280 nan 0.000 0.468 8 A N 2.057 125.029 122.820 0.253 0.000 2.872 8 A HA -0.268 4.054 4.320 0.004 0.000 0.273 8 A C -0.277 177.405 177.584 0.163 0.000 1.442 8 A CA 0.259 52.401 52.037 0.175 0.000 0.801 8 A CB -2.420 16.666 19.000 0.143 0.000 1.031 8 A HN 0.580 nan 8.150 nan 0.000 0.582 9 I N 1.275 121.946 120.570 0.167 0.000 2.483 9 I HA 0.122 4.295 4.170 0.004 0.000 0.291 9 I C 1.191 177.400 176.117 0.153 0.000 1.112 9 I CA 0.476 61.869 61.300 0.155 0.000 1.350 9 I CB 0.123 38.193 38.000 0.115 0.000 1.419 9 I HN 0.420 nan 8.210 nan 0.000 0.523 10 R N 4.741 125.331 120.500 0.150 0.000 2.827 10 R HA -0.020 4.323 4.340 0.004 0.000 0.269 10 R C 1.461 177.839 176.300 0.130 0.000 1.048 10 R CA -0.139 56.044 56.100 0.138 0.000 1.173 10 R CB 0.458 30.856 30.300 0.162 0.000 1.070 10 R HN 0.486 nan 8.270 nan 0.000 0.498 11 K N 1.631 122.101 120.400 0.117 0.000 2.097 11 K HA -0.178 4.145 4.320 0.004 0.000 0.206 11 K C 1.165 177.822 176.600 0.096 0.000 1.049 11 K CA 2.209 58.556 56.287 0.100 0.000 0.933 11 K CB -0.045 32.503 32.500 0.079 0.000 0.717 11 K HN 0.690 nan 8.250 nan 0.000 0.442 12 D N 0.264 120.748 120.400 0.140 0.000 2.218 12 D HA -0.203 4.439 4.640 0.004 0.000 0.204 12 D C 1.201 177.666 176.300 0.276 0.000 0.976 12 D CA 1.132 55.242 54.000 0.183 0.000 0.853 12 D CB -0.170 40.773 40.800 0.238 0.000 0.939 12 D HN 0.520 nan 8.370 nan 0.000 0.481 13 E N 0.952 121.293 120.200 0.235 0.000 2.107 13 E HA -0.131 4.221 4.350 0.004 0.000 0.191 13 E C 2.041 178.730 176.600 0.147 0.000 0.982 13 E CA 0.252 56.807 56.400 0.258 0.000 0.809 13 E CB -0.073 29.709 29.700 0.136 0.000 0.756 13 E HN 0.378 nan 8.360 nan 0.000 0.459 14 E N 0.717 120.931 120.200 0.023 0.000 2.119 14 E HA -0.231 4.121 4.350 0.004 0.000 0.221 14 E C -0.725 175.806 176.600 -0.115 0.000 1.062 14 E CA 2.159 58.503 56.400 -0.093 0.000 0.894 14 E CB -0.752 28.947 29.700 -0.002 0.000 0.785 14 E HN 0.147 nan 8.360 nan 0.000 0.472 15 P HA -0.179 nan 4.420 nan 0.000 0.218 15 P C 0.786 177.838 177.300 -0.414 0.000 1.146 15 P CA 1.543 64.442 63.100 -0.334 0.000 0.820 15 P CB -0.243 31.122 31.700 -0.558 0.000 0.778 16 F N -1.976 117.914 119.950 -0.099 0.000 2.714 16 F HA 0.205 4.734 4.527 0.003 0.000 0.294 16 F C 2.392 178.089 175.800 -0.173 0.000 1.120 16 F CA -0.113 57.822 58.000 -0.109 0.000 1.398 16 F CB -1.106 37.828 39.000 -0.109 0.000 1.120 16 F HN -0.239 nan 8.300 nan 0.000 0.589 17 L N 0.599 121.761 121.223 -0.101 0.000 2.131 17 L HA -0.239 4.103 4.340 0.004 0.000 0.210 17 L C 1.770 178.610 176.870 -0.051 0.000 1.092 17 L CA 1.745 56.401 54.840 -0.305 0.000 0.759 17 L CB -0.435 41.417 42.059 -0.345 0.000 0.903 17 L HN 0.223 nan 8.230 nan 0.000 0.435 18 N N -1.117 117.585 118.700 0.003 0.000 2.207 18 N HA -0.162 4.581 4.740 0.004 0.000 0.182 18 N C 1.463 177.030 175.510 0.094 0.000 1.020 18 N CA 0.855 53.946 53.050 0.068 0.000 0.858 18 N CB -0.096 38.398 38.487 0.013 0.000 0.991 18 N HN 0.367 nan 8.380 nan 0.000 0.427 19 E N 0.211 120.451 120.200 0.066 0.000 2.265 19 E HA -0.198 4.154 4.350 0.004 0.000 0.196 19 E C 1.406 178.077 176.600 0.118 0.000 0.996 19 E CA 0.754 57.193 56.400 0.065 0.000 0.832 19 E CB -0.028 29.709 29.700 0.062 0.000 0.756 19 E HN 0.503 nan 8.360 nan 0.000 0.491 20 W N 1.282 122.567 121.300 -0.025 0.000 2.501 20 W HA -0.066 4.596 4.660 0.004 0.000 0.309 20 W C 2.195 178.801 176.519 0.144 0.000 1.165 20 W CA 0.738 58.106 57.345 0.039 0.000 1.381 20 W CB 0.086 29.458 29.460 -0.147 0.000 1.142 20 W HN -0.255 nan 8.180 nan 0.000 0.509 21 K N 1.063 121.896 120.400 0.723 0.000 2.009 21 K HA -0.268 4.055 4.320 0.004 0.000 0.210 21 K C 1.906 178.583 176.600 0.129 0.000 1.049 21 K CA 1.974 58.584 56.287 0.539 0.000 0.929 21 K CB -0.974 31.811 32.500 0.474 0.000 0.714 21 K HN 0.304 nan 8.250 nan 0.000 0.440 22 E N 0.041 120.303 120.200 0.104 0.000 2.301 22 E HA -0.224 4.128 4.350 0.004 0.000 0.202 22 E C 1.420 177.980 176.600 -0.067 0.000 1.017 22 E CA 1.285 57.697 56.400 0.019 0.000 0.831 22 E CB 0.134 29.844 29.700 0.018 0.000 0.742 22 E HN 0.319 nan 8.360 nan 0.000 0.491 23 A N 0.433 123.157 122.820 -0.159 0.000 1.896 23 A HA -0.004 4.318 4.320 0.004 0.000 0.213 23 A C 1.022 178.364 177.584 -0.403 0.000 1.306 23 A CA 0.134 51.983 52.037 -0.314 0.000 0.626 23 A CB -0.603 18.129 19.000 -0.446 0.000 0.994 23 A HN 0.310 nan 8.150 nan 0.000 0.475 24 H N 1.555 120.262 119.070 -0.606 0.000 4.524 24 H HA 0.009 4.567 4.556 0.004 0.000 0.196 24 H C 0.621 175.798 175.328 -0.253 0.000 1.267 24 H CA 0.225 55.924 56.048 -0.582 0.000 1.489 24 H CB 0.165 29.164 29.762 -1.272 0.000 1.733 24 H HN 0.366 nan 8.280 nan 0.000 0.815 25 K N 1.153 121.494 120.400 -0.099 0.000 2.113 25 K HA -0.132 4.191 4.320 0.004 0.000 0.208 25 K C 1.195 177.811 176.600 0.026 0.000 1.047 25 K CA 1.273 57.544 56.287 -0.026 0.000 0.928 25 K CB 0.051 32.523 32.500 -0.048 0.000 0.716 25 K HN 0.667 nan 8.250 nan 0.000 0.446 26 D N 0.293 120.714 120.400 0.036 0.000 2.340 26 D HA -0.016 4.626 4.640 0.004 0.000 0.220 26 D C 0.750 177.110 176.300 0.101 0.000 1.039 26 D CA 0.122 54.158 54.000 0.060 0.000 0.866 26 D CB 0.122 40.950 40.800 0.046 0.000 0.913 26 D HN 0.091 nan 8.370 nan 0.000 0.523 27 I N 0.817 121.477 120.570 0.151 0.000 2.460 27 I HA 0.256 4.429 4.170 0.004 0.000 0.298 27 I C 0.001 176.253 176.117 0.226 0.000 0.989 27 I CA -0.852 60.571 61.300 0.205 0.000 1.173 27 I CB 1.836 40.026 38.000 0.317 0.000 1.338 27 I HN -0.239 nan 8.210 nan 0.000 0.456 28 D N 4.427 124.938 120.400 0.184 0.000 2.264 28 D HA 0.503 5.145 4.640 0.004 0.000 0.249 28 D C -0.970 175.454 176.300 0.208 0.000 1.070 28 D CA -0.137 53.971 54.000 0.179 0.000 0.912 28 D CB 1.952 42.831 40.800 0.133 0.000 1.193 28 D HN 0.187 nan 8.370 nan 0.000 0.427 29 V N 2.813 122.862 119.914 0.225 0.000 2.789 29 V HA 0.521 4.643 4.120 0.004 0.000 0.311 29 V C -0.813 175.412 176.094 0.218 0.000 1.073 29 V CA -0.732 61.693 62.300 0.209 0.000 0.921 29 V CB 2.294 34.292 31.823 0.291 0.000 1.009 29 V HN 0.616 nan 8.190 nan 0.000 0.426 30 D N 1.281 121.795 120.400 0.189 0.000 2.654 30 D HA 0.661 5.303 4.640 0.004 0.000 0.231 30 D C -1.649 174.599 176.300 -0.087 0.000 1.239 30 D CA -0.332 53.797 54.000 0.216 0.000 0.790 30 D CB 2.311 43.286 40.800 0.291 0.000 1.480 30 D HN 0.585 nan 8.370 nan 0.000 0.442 31 Y N -1.979 118.090 120.300 -0.385 0.000 2.669 31 Y HA 0.877 5.429 4.550 0.003 0.000 0.335 31 Y C -0.814 174.743 175.900 -0.572 0.000 1.116 31 Y CA -0.978 56.648 58.100 -0.789 0.000 1.081 31 Y CB 1.106 39.346 38.460 -0.367 0.000 1.297 31 Y HN 0.220 nan 8.280 nan 0.000 0.484 32 T N 0.469 114.729 114.554 -0.490 0.000 2.916 32 T HA 0.174 4.527 4.350 0.004 0.000 0.292 32 T C 0.160 174.867 174.700 0.013 0.000 1.055 32 T CA -0.407 61.581 62.100 -0.187 0.000 1.009 32 T CB 1.647 70.465 68.868 -0.083 0.000 1.118 32 T HN 0.904 nan 8.240 nan 0.000 0.497 33 D N 0.945 121.375 120.400 0.051 0.000 2.110 33 D HA 0.030 4.673 4.640 0.004 0.000 0.202 33 D C 0.604 176.968 176.300 0.106 0.000 0.975 33 D CA 0.879 54.928 54.000 0.083 0.000 0.839 33 D CB 0.395 41.226 40.800 0.051 0.000 0.996 33 D HN 0.218 nan 8.370 nan 0.000 0.464 34 K N 0.383 120.859 120.400 0.126 0.000 2.107 34 K HA 0.273 4.595 4.320 0.004 0.000 0.251 34 K C 0.446 177.166 176.600 0.199 0.000 1.012 34 K CA -0.506 55.857 56.287 0.126 0.000 0.920 34 K CB 1.030 33.594 32.500 0.107 0.000 1.033 34 K HN -0.054 nan 8.250 nan 0.000 0.478 35 L N 1.831 123.124 121.223 0.116 0.000 2.456 35 L HA 0.157 4.499 4.340 0.004 0.000 0.246 35 L C 0.364 177.272 176.870 0.065 0.000 1.238 35 L CA -0.714 54.181 54.840 0.093 0.000 0.826 35 L CB -0.398 41.652 42.059 -0.016 0.000 1.150 35 L HN 0.516 nan 8.230 nan 0.000 0.514 36 L N 0.849 122.014 121.223 -0.097 0.000 2.307 36 L HA 0.622 4.964 4.340 0.004 0.000 0.282 36 L C -0.192 176.591 176.870 -0.145 0.000 1.051 36 L CA 0.360 55.008 54.840 -0.320 0.000 0.804 36 L CB 1.370 43.041 42.059 -0.647 0.000 1.197 36 L HN 0.797 nan 8.230 nan 0.000 0.431 37 T N 1.381 115.869 114.554 -0.110 0.000 2.868 37 T HA 0.527 4.879 4.350 0.004 0.000 0.306 37 T C -2.376 172.300 174.700 -0.039 0.000 1.224 37 T CA -1.408 60.654 62.100 -0.064 0.000 1.012 37 T CB 1.339 70.178 68.868 -0.048 0.000 1.221 37 T HN 0.335 nan 8.240 nan 0.000 0.499 38 P HA -0.246 nan 4.420 nan 0.000 0.218 38 P C 1.519 178.819 177.300 0.001 0.000 1.154 38 P CA 1.733 64.828 63.100 -0.008 0.000 0.872 38 P CB 0.138 31.834 31.700 -0.007 0.000 0.790 39 E N -0.068 120.132 120.200 -0.000 0.000 2.048 39 E HA -0.211 4.141 4.350 0.004 0.000 0.202 39 E C 1.702 178.322 176.600 0.033 0.000 1.021 39 E CA 2.934 59.342 56.400 0.013 0.000 0.825 39 E CB -1.538 28.169 29.700 0.011 0.000 0.756 39 E HN 0.217 nan 8.360 nan 0.000 0.454 40 T N 0.456 115.038 114.554 0.045 0.000 2.770 40 T HA 0.040 4.392 4.350 0.004 0.000 0.263 40 T C 2.014 176.783 174.700 0.114 0.000 1.039 40 T CA 1.536 63.704 62.100 0.113 0.000 1.142 40 T CB -0.963 67.988 68.868 0.138 0.000 0.868 40 T HN 0.400 nan 8.240 nan 0.000 0.435 41 A N 2.777 125.604 122.820 0.013 0.000 2.144 41 A HA -0.347 3.976 4.320 0.004 0.000 0.225 41 A C 2.187 179.817 177.584 0.076 0.000 1.181 41 A CA 1.977 54.022 52.037 0.014 0.000 0.680 41 A CB -0.603 18.399 19.000 0.004 0.000 0.819 41 A HN 0.559 nan 8.150 nan 0.000 0.485 42 K N -0.827 119.608 120.400 0.059 0.000 2.001 42 K HA -0.060 4.263 4.320 0.004 0.000 0.208 42 K C 1.794 178.384 176.600 -0.016 0.000 1.048 42 K CA 1.061 57.361 56.287 0.022 0.000 0.932 42 K CB -1.218 31.287 32.500 0.008 0.000 0.715 42 K HN 0.371 nan 8.250 nan 0.000 0.437 43 L N 1.947 123.166 121.223 -0.006 0.000 2.082 43 L HA -0.187 4.155 4.340 0.004 0.000 0.223 43 L C 1.708 178.210 176.870 -0.613 0.000 1.086 43 L CA 2.205 56.922 54.840 -0.205 0.000 0.793 43 L CB -1.523 40.537 42.059 0.002 0.000 0.896 43 L HN 0.314 nan 8.230 nan 0.000 0.441 44 A N -0.405 122.228 122.820 -0.311 0.000 2.305 44 A HA -0.025 4.297 4.320 0.004 0.000 0.236 44 A C 0.828 178.316 177.584 -0.159 0.000 1.392 44 A CA -0.147 51.705 52.037 -0.309 0.000 1.205 44 A CB -1.002 18.215 19.000 0.363 0.000 0.881 44 A HN 0.344 nan 8.150 nan 0.000 0.558 45 K N 0.315 120.581 120.400 -0.223 0.000 2.419 45 K HA 0.334 4.657 4.320 0.004 0.000 0.282 45 K C 1.356 177.907 176.600 -0.082 0.000 1.056 45 K CA 1.188 57.407 56.287 -0.114 0.000 1.035 45 K CB -0.323 32.109 32.500 -0.112 0.000 0.921 45 K HN 0.845 nan 8.250 nan 0.000 0.472 46 G N 2.531 111.309 108.800 -0.036 0.000 2.234 46 G HA2 -0.330 3.633 3.960 0.004 0.000 0.260 46 G HA3 -0.330 3.633 3.960 0.004 0.000 0.260 46 G C 0.229 175.133 174.900 0.006 0.000 0.987 46 G CA 0.160 45.251 45.100 -0.015 0.000 0.625 46 G HN 0.950 nan 8.290 nan 0.000 0.532 47 A N 0.783 123.612 122.820 0.016 0.000 2.444 47 A HA 0.476 4.798 4.320 0.004 0.000 0.287 47 A C 1.321 178.939 177.584 0.056 0.000 1.195 47 A CA 0.905 52.982 52.037 0.066 0.000 0.858 47 A CB 0.020 19.111 19.000 0.152 0.000 1.117 47 A HN 0.306 nan 8.150 nan 0.000 0.521 48 D N 2.314 122.738 120.400 0.040 0.000 2.254 48 D HA -0.134 4.508 4.640 0.004 0.000 0.201 48 D C 0.932 177.243 176.300 0.018 0.000 0.998 48 D CA 2.061 56.075 54.000 0.022 0.000 0.885 48 D CB 0.330 41.146 40.800 0.026 0.000 0.915 48 D HN 0.711 nan 8.370 nan 0.000 0.460 49 G N -1.340 107.477 108.800 0.028 0.000 2.672 49 G HA2 0.508 4.470 3.960 0.004 0.000 0.292 49 G HA3 0.508 4.470 3.960 0.004 0.000 0.292 49 G C -1.550 173.374 174.900 0.041 0.000 1.375 49 G CA -0.403 44.704 45.100 0.012 0.000 0.890 49 G HN -0.035 nan 8.290 nan 0.000 0.476 50 V N 0.540 120.482 119.914 0.047 0.000 2.525 50 V HA 0.485 4.607 4.120 0.004 0.000 0.299 50 V C -0.353 175.727 176.094 -0.023 0.000 1.034 50 V CA -0.666 61.694 62.300 0.099 0.000 0.863 50 V CB 1.638 33.625 31.823 0.273 0.000 0.999 50 V HN 0.614 nan 8.190 nan 0.000 0.423 51 V N 5.417 125.244 119.914 -0.144 0.000 2.472 51 V HA 0.808 4.930 4.120 0.004 0.000 0.290 51 V C -0.246 175.838 176.094 -0.017 0.000 1.037 51 V CA -0.355 61.821 62.300 -0.207 0.000 0.908 51 V CB 1.812 33.298 31.823 -0.561 0.000 0.985 51 V HN 0.709 nan 8.190 nan 0.000 0.454 52 V N 5.431 125.375 119.914 0.049 0.000 3.108 52 V HA 0.611 4.734 4.120 0.004 0.000 0.287 52 V C -2.415 173.837 176.094 0.264 0.000 1.436 52 V CA -0.539 61.867 62.300 0.178 0.000 1.001 52 V CB 2.185 34.131 31.823 0.204 0.000 1.141 52 V HN 0.850 nan 8.190 nan 0.000 0.443 53 Y N 5.539 125.929 120.300 0.149 0.000 2.462 53 Y HA 0.891 5.443 4.550 0.004 0.000 0.346 53 Y C -0.680 175.316 175.900 0.159 0.000 0.976 53 Y CA 0.016 58.208 58.100 0.153 0.000 1.044 53 Y CB 1.953 40.483 38.460 0.117 0.000 1.230 53 Y HN 1.037 nan 8.280 nan 0.000 0.455 54 Q N 3.803 123.642 119.800 0.066 0.000 2.900 54 Q HA 0.142 4.484 4.340 0.004 0.000 0.297 54 Q C -1.509 174.408 176.000 -0.138 0.000 0.889 54 Q CA -0.463 55.254 55.803 -0.144 0.000 0.777 54 Q CB 1.586 30.282 28.738 -0.069 0.000 1.518 54 Q HN 0.937 nan 8.270 nan 0.000 0.430 55 Q N 0.618 120.303 119.800 -0.192 0.000 2.316 55 Q HA 0.354 4.696 4.340 0.004 0.000 0.235 55 Q C -0.001 175.880 176.000 -0.198 0.000 0.863 55 Q CA -0.121 55.595 55.803 -0.145 0.000 0.939 55 Q CB 0.691 29.362 28.738 -0.112 0.000 1.108 55 Q HN 0.647 nan 8.270 nan 0.000 0.522 56 L N 2.699 123.766 121.223 -0.260 0.000 2.485 56 L HA 0.008 4.351 4.340 0.004 0.000 0.275 56 L C -0.638 175.960 176.870 -0.454 0.000 1.207 56 L CA 0.176 54.845 54.840 -0.286 0.000 0.855 56 L CB 0.609 42.511 42.059 -0.261 0.000 1.114 56 L HN 0.140 nan 8.230 nan 0.000 0.485 57 D N 2.410 122.614 120.400 -0.328 0.000 2.382 57 D HA 0.035 4.677 4.640 0.004 0.000 0.240 57 D C -0.806 175.217 176.300 -0.461 0.000 1.146 57 D CA 0.491 54.291 54.000 -0.333 0.000 0.897 57 D CB 0.203 40.907 40.800 -0.160 0.000 1.197 57 D HN 0.262 nan 8.370 nan 0.000 0.432 58 Y N 0.498 120.740 120.300 -0.096 0.000 2.735 58 Y HA 0.148 4.701 4.550 0.004 0.000 0.354 58 Y C 0.931 176.760 175.900 -0.118 0.000 1.288 58 Y CA -0.761 57.262 58.100 -0.128 0.000 1.836 58 Y CB -1.009 37.349 38.460 -0.171 0.000 1.920 58 Y HN 0.182 nan 8.280 nan 0.000 0.438 59 T N -2.153 112.368 114.554 -0.055 0.000 2.946 59 T HA 0.092 4.445 4.350 0.004 0.000 0.312 59 T C 1.665 176.349 174.700 -0.027 0.000 1.066 59 T CA -0.020 62.052 62.100 -0.047 0.000 1.138 59 T CB 1.110 69.942 68.868 -0.060 0.000 1.014 59 T HN 0.688 nan 8.240 nan 0.000 0.544 60 A N 3.331 126.136 122.820 -0.026 0.000 1.962 60 A HA -0.390 3.932 4.320 0.004 0.000 0.239 60 A C 1.808 179.387 177.584 -0.007 0.000 1.810 60 A CA 3.034 55.061 52.037 -0.018 0.000 0.738 60 A CB -1.540 17.449 19.000 -0.018 0.000 0.839 60 A HN 1.073 nan 8.150 nan 0.000 0.533 61 D N -2.905 117.490 120.400 -0.008 0.000 2.259 61 D HA 0.031 4.674 4.640 0.004 0.000 0.216 61 D C 1.636 177.939 176.300 0.005 0.000 0.961 61 D CA 0.963 54.964 54.000 0.001 0.000 0.878 61 D CB -0.920 39.877 40.800 -0.005 0.000 1.009 61 D HN 0.305 nan 8.370 nan 0.000 0.490 62 T N 1.031 115.580 114.554 -0.007 0.000 2.755 62 T HA -0.208 4.144 4.350 0.004 0.000 0.266 62 T C 1.531 176.235 174.700 0.006 0.000 1.041 62 T CA 1.174 63.270 62.100 -0.006 0.000 1.147 62 T CB -0.319 68.546 68.868 -0.005 0.000 0.847 62 T HN 0.046 nan 8.240 nan 0.000 0.478 63 L N 0.848 122.070 121.223 -0.002 0.000 1.937 63 L HA -0.033 4.309 4.340 0.004 0.000 0.213 63 L C 2.746 179.720 176.870 0.172 0.000 1.077 63 L CA 1.582 56.440 54.840 0.030 0.000 0.758 63 L CB -1.322 40.714 42.059 -0.037 0.000 0.888 63 L HN 0.051 nan 8.230 nan 0.000 0.433 64 Q N 0.190 120.070 119.800 0.133 0.000 2.133 64 Q HA -0.244 4.098 4.340 0.004 0.000 0.208 64 Q C 2.256 178.308 176.000 0.086 0.000 0.991 64 Q CA 2.146 58.016 55.803 0.112 0.000 0.867 64 Q CB -0.528 28.250 28.738 0.065 0.000 0.911 64 Q HN 0.514 nan 8.270 nan 0.000 0.417 65 A N 0.449 123.305 122.820 0.061 0.000 2.009 65 A HA -0.229 4.093 4.320 0.004 0.000 0.222 65 A C 2.064 179.684 177.584 0.060 0.000 1.175 65 A CA 1.781 53.843 52.037 0.043 0.000 0.651 65 A CB -0.652 18.362 19.000 0.024 0.000 0.815 65 A HN 0.423 nan 8.150 nan 0.000 0.459 66 L N -1.073 120.210 121.223 0.101 0.000 2.071 66 L HA 0.228 4.570 4.340 0.004 0.000 0.201 66 L C 2.711 179.659 176.870 0.131 0.000 1.076 66 L CA 1.940 56.866 54.840 0.143 0.000 0.755 66 L CB -1.149 41.055 42.059 0.243 0.000 0.915 66 L HN 0.331 nan 8.230 nan 0.000 0.445 67 A N 0.643 123.561 122.820 0.163 0.000 1.894 67 A HA -0.380 3.943 4.320 0.004 0.000 0.220 67 A C 1.986 179.578 177.584 0.014 0.000 1.237 67 A CA 2.660 54.728 52.037 0.052 0.000 0.660 67 A CB -1.586 17.457 19.000 0.071 0.000 0.835 67 A HN 0.746 nan 8.150 nan 0.000 0.461 68 D N 0.228 120.644 120.400 0.027 0.000 2.190 68 D HA -0.071 4.571 4.640 0.004 0.000 0.200 68 D C 1.651 177.954 176.300 0.005 0.000 0.992 68 D CA 1.548 55.555 54.000 0.011 0.000 0.854 68 D CB -0.708 40.100 40.800 0.014 0.000 0.936 68 D HN 0.514 nan 8.370 nan 0.000 0.462 69 A N -0.086 122.742 122.820 0.014 0.000 2.209 69 A HA 0.395 4.718 4.320 0.004 0.000 0.212 69 A C 1.835 179.416 177.584 -0.005 0.000 1.158 69 A CA 1.055 53.094 52.037 0.003 0.000 0.742 69 A CB -0.519 18.486 19.000 0.008 0.000 0.790 69 A HN 0.703 nan 8.150 nan 0.000 0.472 70 G N -1.931 106.863 108.800 -0.011 0.000 2.145 70 G HA2 -0.011 3.952 3.960 0.004 0.000 0.176 70 G HA3 -0.011 3.952 3.960 0.004 0.000 0.176 70 G C -0.243 174.629 174.900 -0.047 0.000 1.013 70 G CA -0.142 44.941 45.100 -0.029 0.000 0.689 70 G HN 1.089 nan 8.290 nan 0.000 0.506 71 V N -0.512 119.366 119.914 -0.060 0.000 2.841 71 V HA 0.858 4.980 4.120 0.004 0.000 0.310 71 V C 0.606 176.513 176.094 -0.312 0.000 1.090 71 V CA 0.064 62.302 62.300 -0.102 0.000 0.930 71 V CB 1.954 33.782 31.823 0.008 0.000 1.014 71 V HN 0.815 nan 8.190 nan 0.000 0.425 72 T N -1.272 112.992 114.554 -0.485 0.000 3.192 72 T HA 0.291 4.643 4.350 0.004 0.000 0.295 72 T C -0.001 174.379 174.700 -0.534 0.000 0.947 72 T CA -0.477 60.920 62.100 -1.173 0.000 0.916 72 T CB -0.148 68.132 68.868 -0.980 0.000 1.169 72 T HN 0.584 nan 8.240 nan 0.000 0.540 73 K N 2.906 123.218 120.400 -0.146 0.000 2.354 73 K HA 0.610 4.932 4.320 0.004 0.000 0.257 73 K C -0.528 176.133 176.600 0.102 0.000 1.062 73 K CA -0.371 55.921 56.287 0.008 0.000 0.971 73 K CB 1.139 33.629 32.500 -0.018 0.000 1.305 73 K HN 0.364 nan 8.250 nan 0.000 0.449 74 M N 1.000 120.710 119.600 0.183 0.000 2.326 74 M HA 0.438 4.920 4.480 0.004 0.000 0.306 74 M C -1.545 174.757 176.300 0.002 0.000 1.054 74 M CA -0.276 55.081 55.300 0.095 0.000 0.922 74 M CB 2.085 34.758 32.600 0.122 0.000 1.632 74 M HN 0.361 nan 8.290 nan 0.000 0.436 75 S N 5.082 120.759 115.700 -0.038 0.000 2.605 75 S HA 0.550 5.022 4.470 0.004 0.000 0.308 75 S C -0.462 174.113 174.600 -0.041 0.000 1.113 75 S CA -0.808 57.368 58.200 -0.041 0.000 1.049 75 S CB 1.466 64.650 63.200 -0.027 0.000 1.001 75 S HN 0.673 nan 8.310 nan 0.000 0.480 76 L N 2.913 124.118 121.223 -0.031 0.000 2.467 76 L HA 0.310 4.652 4.340 0.004 0.000 0.270 76 L C 1.374 178.264 176.870 0.035 0.000 1.205 76 L CA 0.553 55.405 54.840 0.020 0.000 0.828 76 L CB 0.099 42.182 42.059 0.040 0.000 1.101 76 L HN 0.745 nan 8.230 nan 0.000 0.479 77 R N 1.165 121.694 120.500 0.047 0.000 2.393 77 R HA 0.099 4.441 4.340 0.004 0.000 0.244 77 R C -0.063 176.210 176.300 -0.045 0.000 0.920 77 R CA -0.070 56.022 56.100 -0.013 0.000 1.076 77 R CB 0.156 30.409 30.300 -0.080 0.000 1.119 77 R HN 0.743 nan 8.270 nan 0.000 0.524 78 N N -2.214 116.502 118.700 0.027 0.000 2.761 78 N HA 0.031 4.773 4.740 0.004 0.000 0.283 78 N C 0.423 175.993 175.510 0.100 0.000 1.377 78 N CA -0.635 52.514 53.050 0.164 0.000 0.791 78 N CB 0.987 39.546 38.487 0.121 0.000 1.540 78 N HN -0.226 nan 8.380 nan 0.000 0.539 79 V N 0.238 120.204 119.914 0.087 0.000 2.229 79 V HA 0.080 4.202 4.120 0.004 0.000 0.243 79 V C 1.272 177.390 176.094 0.040 0.000 1.042 79 V CA 2.037 64.323 62.300 -0.024 0.000 1.000 79 V CB -1.003 30.776 31.823 -0.073 0.000 0.637 79 V HN 0.838 nan 8.190 nan 0.000 0.446 80 G N -0.482 108.370 108.800 0.087 0.000 2.340 80 G HA2 0.301 4.263 3.960 0.004 0.000 0.245 80 G HA3 0.301 4.263 3.960 0.004 0.000 0.245 80 G C 0.191 175.150 174.900 0.097 0.000 1.294 80 G CA 0.473 45.627 45.100 0.090 0.000 0.896 80 G HN 0.888 nan 8.290 nan 0.000 0.522 81 V N -0.172 119.787 119.914 0.075 0.000 3.176 81 V HA 0.184 4.306 4.120 0.004 0.000 0.332 81 V C 0.638 176.770 176.094 0.063 0.000 1.414 81 V CA 0.274 62.613 62.300 0.065 0.000 1.133 81 V CB 0.059 31.902 31.823 0.033 0.000 1.088 81 V HN 0.661 nan 8.190 nan 0.000 0.473 82 D N 0.733 121.176 120.400 0.072 0.000 2.336 82 D HA -0.018 4.625 4.640 0.004 0.000 0.228 82 D C 1.026 177.344 176.300 0.029 0.000 1.120 82 D CA 0.404 54.434 54.000 0.050 0.000 0.839 82 D CB -0.296 40.558 40.800 0.091 0.000 0.932 82 D HN 0.584 nan 8.370 nan 0.000 0.509 83 N N 1.239 119.975 118.700 0.061 0.000 2.291 83 N HA 0.088 4.830 4.740 0.004 0.000 0.244 83 N C -0.512 175.073 175.510 0.124 0.000 1.216 83 N CA -0.367 52.707 53.050 0.040 0.000 0.879 83 N CB 0.219 38.707 38.487 0.003 0.000 1.167 83 N HN 0.269 nan 8.380 nan 0.000 0.515 84 I N -1.338 119.301 120.570 0.116 0.000 2.646 84 I HA 0.364 4.537 4.170 0.004 0.000 0.299 84 I C -0.605 175.521 176.117 0.015 0.000 1.036 84 I CA -1.074 60.295 61.300 0.114 0.000 1.074 84 I CB 1.731 39.751 38.000 0.034 0.000 1.258 84 I HN -0.248 nan 8.210 nan 0.000 0.430 85 D N 5.127 125.522 120.400 -0.009 0.000 2.508 85 D HA 0.174 4.816 4.640 0.004 0.000 0.224 85 D C 1.188 177.468 176.300 -0.033 0.000 1.171 85 D CA -0.155 53.828 54.000 -0.029 0.000 1.006 85 D CB 0.607 41.389 40.800 -0.031 0.000 1.073 85 D HN 0.413 nan 8.370 nan 0.000 0.513 86 M N 1.542 121.127 119.600 -0.026 0.000 2.088 86 M HA -0.182 4.300 4.480 0.004 0.000 0.256 86 M C 1.147 177.445 176.300 -0.005 0.000 1.071 86 M CA 1.644 56.935 55.300 -0.016 0.000 1.097 86 M CB -0.810 31.781 32.600 -0.014 0.000 1.315 86 M HN 0.370 nan 8.290 nan 0.000 0.406 87 D N 0.129 120.525 120.400 -0.007 0.000 2.081 87 D HA -0.116 4.527 4.640 0.004 0.000 0.194 87 D C 2.057 178.365 176.300 0.013 0.000 0.986 87 D CA 1.009 55.010 54.000 0.002 0.000 0.837 87 D CB -0.409 40.389 40.800 -0.004 0.000 0.985 87 D HN 0.120 nan 8.370 nan 0.000 0.448 88 K N 0.708 121.113 120.400 0.009 0.000 2.052 88 K HA -0.195 4.127 4.320 0.004 0.000 0.215 88 K C 2.081 178.712 176.600 0.052 0.000 1.053 88 K CA 1.362 57.664 56.287 0.025 0.000 0.934 88 K CB -0.785 31.723 32.500 0.013 0.000 0.717 88 K HN 0.150 nan 8.250 nan 0.000 0.450 89 A N 1.564 124.396 122.820 0.020 0.000 1.896 89 A HA -0.288 4.034 4.320 0.004 0.000 0.220 89 A C 2.201 179.852 177.584 0.111 0.000 1.206 89 A CA 2.572 54.636 52.037 0.045 0.000 0.647 89 A CB -0.463 18.524 19.000 -0.023 0.000 0.828 89 A HN 0.201 nan 8.150 nan 0.000 0.455 90 K N -0.536 119.900 120.400 0.060 0.000 2.031 90 K HA -0.044 4.278 4.320 0.004 0.000 0.205 90 K C 1.849 178.479 176.600 0.051 0.000 1.049 90 K CA 1.688 58.008 56.287 0.054 0.000 0.939 90 K CB -0.540 31.979 32.500 0.031 0.000 0.717 90 K HN 0.413 nan 8.250 nan 0.000 0.438 91 E N 0.181 120.406 120.200 0.041 0.000 2.147 91 E HA -0.159 4.193 4.350 0.004 0.000 0.199 91 E C 1.808 178.437 176.600 0.048 0.000 1.005 91 E CA 1.272 57.694 56.400 0.035 0.000 0.810 91 E CB -0.176 29.541 29.700 0.028 0.000 0.736 91 E HN 0.197 nan 8.360 nan 0.000 0.460 92 L N -1.446 119.827 121.223 0.084 0.000 2.240 92 L HA 0.141 4.484 4.340 0.004 0.000 0.211 92 L C 1.427 178.346 176.870 0.082 0.000 1.106 92 L CA 0.789 55.695 54.840 0.110 0.000 0.793 92 L CB -0.187 42.015 42.059 0.238 0.000 0.927 92 L HN 0.281 nan 8.230 nan 0.000 0.446 93 G N -0.386 108.470 108.800 0.094 0.000 2.272 93 G HA2 -0.326 3.636 3.960 0.004 0.000 0.280 93 G HA3 -0.326 3.636 3.960 0.004 0.000 0.280 93 G C 0.142 175.081 174.900 0.064 0.000 1.067 93 G CA -0.242 44.893 45.100 0.059 0.000 0.902 93 G HN 0.090 nan 8.290 nan 0.000 0.500 94 F N 0.435 120.375 119.950 -0.016 0.000 2.406 94 F HA 0.498 5.027 4.527 0.004 0.000 0.327 94 F C 1.243 177.028 175.800 -0.025 0.000 1.153 94 F CA 0.142 58.128 58.000 -0.023 0.000 1.218 94 F CB 0.803 39.783 39.000 -0.032 0.000 1.215 94 F HN 0.368 nan 8.300 nan 0.000 0.570 95 Q N 5.100 125.018 119.800 0.197 0.000 2.341 95 Q HA 0.621 4.964 4.340 0.004 0.000 0.268 95 Q C -1.224 174.858 176.000 0.137 0.000 1.013 95 Q CA -0.459 55.414 55.803 0.117 0.000 0.798 95 Q CB 2.111 30.872 28.738 0.039 0.000 1.253 95 Q HN 0.470 nan 8.270 nan 0.000 0.457 96 I N 0.718 121.337 120.570 0.082 0.000 2.892 96 I HA 0.556 4.728 4.170 0.004 0.000 0.306 96 I C -0.518 175.608 176.117 0.014 0.000 1.078 96 I CA -1.144 60.178 61.300 0.037 0.000 1.032 96 I CB 2.582 40.573 38.000 -0.015 0.000 1.229 96 I HN 0.484 nan 8.210 nan 0.000 0.435 97 T N 1.492 116.046 114.554 -0.000 0.000 2.906 97 T HA 0.302 4.654 4.350 0.004 0.000 0.302 97 T C -0.345 174.352 174.700 -0.006 0.000 1.002 97 T CA -0.911 61.189 62.100 0.001 0.000 0.988 97 T CB 0.668 69.541 68.868 0.008 0.000 0.972 97 T HN 0.790 nan 8.240 nan 0.000 0.447 98 N N 1.037 119.733 118.700 -0.006 0.000 2.366 98 N HA 0.576 5.318 4.740 0.004 0.000 0.277 98 N C -0.983 174.517 175.510 -0.016 0.000 1.275 98 N CA -0.914 52.132 53.050 -0.006 0.000 0.964 98 N CB 0.807 39.290 38.487 -0.007 0.000 1.167 98 N HN 0.256 nan 8.380 nan 0.000 0.568 99 V N 1.464 121.356 119.914 -0.037 0.000 2.385 99 V HA 0.248 4.370 4.120 0.004 0.000 0.277 99 V C -1.544 174.424 176.094 -0.210 0.000 1.012 99 V CA -1.226 61.030 62.300 -0.073 0.000 0.832 99 V CB 1.529 33.337 31.823 -0.025 0.000 1.028 99 V HN 0.750 nan 8.190 nan 0.000 0.436 100 P HA 0.021 nan 4.420 nan 0.000 0.218 100 P C 0.208 177.310 177.300 -0.330 0.000 1.152 100 P CA 0.901 63.868 63.100 -0.221 0.000 0.826 100 P CB 0.669 32.311 31.700 -0.098 0.000 0.790 101 V N 0.294 120.040 119.914 -0.279 0.000 2.638 101 V HA 0.322 4.445 4.120 0.004 0.000 0.306 101 V C -1.101 174.901 176.094 -0.153 0.000 1.052 101 V CA -0.834 61.347 62.300 -0.198 0.000 0.885 101 V CB 1.380 33.217 31.823 0.023 0.000 0.999 101 V HN -0.042 nan 8.190 nan 0.000 0.424 102 Y N 2.225 122.569 120.300 0.073 0.000 2.787 102 Y HA 0.644 5.197 4.550 0.006 0.000 0.352 102 Y C 0.599 176.558 175.900 0.099 0.000 1.027 102 Y CA -0.763 57.386 58.100 0.082 0.000 1.219 102 Y CB 1.164 39.675 38.460 0.084 0.000 1.110 102 Y HN 0.836 nan 8.280 nan 0.000 0.614 103 S N 3.020 118.863 115.700 0.238 0.000 3.349 103 S HA -0.127 4.345 4.470 0.004 0.000 0.437 103 S C -1.567 173.076 174.600 0.072 0.000 0.771 103 S CA -0.004 58.262 58.200 0.111 0.000 1.354 103 S CB 0.236 63.445 63.200 0.015 0.000 1.126 103 S HN 0.606 nan 8.310 nan 0.000 0.687 104 P HA -0.059 nan 4.420 nan 0.000 0.229 104 P C 1.473 178.767 177.300 -0.010 0.000 1.160 104 P CA 0.630 63.710 63.100 -0.034 0.000 0.777 104 P CB -0.049 31.581 31.700 -0.118 0.000 0.814 105 N N 0.648 119.331 118.700 -0.029 0.000 2.084 105 N HA -0.141 4.601 4.740 0.004 0.000 0.190 105 N C 1.924 177.436 175.510 0.003 0.000 1.030 105 N CA 1.542 54.573 53.050 -0.032 0.000 0.849 105 N CB -0.456 37.969 38.487 -0.104 0.000 1.012 105 N HN 0.055 nan 8.380 nan 0.000 0.423 106 A N 1.774 124.590 122.820 -0.007 0.000 1.971 106 A HA -0.180 4.142 4.320 0.004 0.000 0.222 106 A C 2.142 179.775 177.584 0.083 0.000 1.182 106 A CA 1.314 53.364 52.037 0.023 0.000 0.649 106 A CB -0.631 18.382 19.000 0.022 0.000 0.818 106 A HN 0.280 nan 8.150 nan 0.000 0.458 107 I N -1.357 119.271 120.570 0.097 0.000 2.480 107 I HA -0.090 4.083 4.170 0.004 0.000 0.251 107 I C 2.790 179.016 176.117 0.182 0.000 1.124 107 I CA 0.990 62.368 61.300 0.131 0.000 1.444 107 I CB -0.561 37.499 38.000 0.100 0.000 1.098 107 I HN 0.346 nan 8.210 nan 0.000 0.428 108 A N 0.503 123.425 122.820 0.171 0.000 2.016 108 A HA -0.123 4.199 4.320 0.004 0.000 0.217 108 A C 2.190 179.931 177.584 0.263 0.000 1.162 108 A CA 0.985 53.180 52.037 0.263 0.000 0.662 108 A CB -0.346 18.773 19.000 0.200 0.000 0.812 108 A HN 0.351 nan 8.150 nan 0.000 0.450 109 E N -1.131 119.164 120.200 0.158 0.000 2.028 109 E HA -0.230 4.123 4.350 0.004 0.000 0.191 109 E C 1.889 178.566 176.600 0.129 0.000 0.988 109 E CA 1.331 57.805 56.400 0.123 0.000 0.799 109 E CB -0.218 29.528 29.700 0.077 0.000 0.755 109 E HN 0.816 nan 8.360 nan 0.000 0.447 110 H N -0.143 118.964 119.070 0.063 0.000 2.421 110 H HA -0.044 4.515 4.556 0.004 0.000 0.298 110 H C 1.635 176.997 175.328 0.058 0.000 1.087 110 H CA 1.692 57.763 56.048 0.037 0.000 1.330 110 H CB -0.005 29.762 29.762 0.008 0.000 1.388 110 H HN 0.190 nan 8.280 nan 0.000 0.526 111 A N 0.605 123.467 122.820 0.071 0.000 1.854 111 A HA 0.052 4.374 4.320 0.004 0.000 0.214 111 A C 2.620 180.292 177.584 0.147 0.000 1.192 111 A CA 1.369 53.437 52.037 0.052 0.000 0.611 111 A CB -1.329 17.716 19.000 0.076 0.000 0.832 111 A HN 0.562 nan 8.150 nan 0.000 0.442 112 A N 0.108 123.121 122.820 0.322 0.000 1.908 112 A HA -0.142 4.180 4.320 0.004 0.000 0.218 112 A C 2.125 179.660 177.584 -0.082 0.000 1.181 112 A CA 1.698 53.807 52.037 0.121 0.000 0.627 112 A CB -0.689 18.250 19.000 -0.102 0.000 0.818 112 A HN 0.523 nan 8.150 nan 0.000 0.445 113 I N -0.664 119.854 120.570 -0.085 0.000 2.163 113 I HA -0.265 3.908 4.170 0.004 0.000 0.240 113 I C 2.623 178.644 176.117 -0.160 0.000 1.081 113 I CA 1.225 62.452 61.300 -0.123 0.000 1.353 113 I CB -0.542 37.402 38.000 -0.094 0.000 1.054 113 I HN 0.296 nan 8.210 nan 0.000 0.407 114 Q N 0.929 120.583 119.800 -0.244 0.000 2.173 114 Q HA -0.239 4.103 4.340 0.004 0.000 0.208 114 Q C 2.354 178.280 176.000 -0.124 0.000 0.989 114 Q CA 2.103 57.775 55.803 -0.219 0.000 0.872 114 Q CB -0.818 27.731 28.738 -0.315 0.000 0.909 114 Q HN 0.624 nan 8.270 nan 0.000 0.420 115 A N 1.047 123.817 122.820 -0.084 0.000 1.855 115 A HA -0.012 4.310 4.320 0.004 0.000 0.215 115 A C 2.401 179.949 177.584 -0.061 0.000 1.191 115 A CA 2.017 54.033 52.037 -0.035 0.000 0.613 115 A CB -0.927 18.088 19.000 0.026 0.000 0.829 115 A HN 0.372 nan 8.150 nan 0.000 0.442 116 A N -0.130 122.610 122.820 -0.134 0.000 1.917 116 A HA -0.255 4.068 4.320 0.004 0.000 0.219 116 A C 2.251 179.793 177.584 -0.070 0.000 1.182 116 A CA 1.897 53.839 52.037 -0.158 0.000 0.633 116 A CB -0.571 18.276 19.000 -0.255 0.000 0.819 116 A HN 0.568 nan 8.150 nan 0.000 0.448 117 R N -0.870 119.587 120.500 -0.070 0.000 2.080 117 R HA -0.124 4.218 4.340 0.004 0.000 0.236 117 R C 2.071 178.349 176.300 -0.036 0.000 1.137 117 R CA 1.751 57.822 56.100 -0.050 0.000 0.943 117 R CB -0.640 29.619 30.300 -0.069 0.000 0.846 117 R HN 0.435 nan 8.270 nan 0.000 0.431 118 V N 1.349 121.235 119.914 -0.047 0.000 2.427 118 V HA -0.197 3.925 4.120 0.004 0.000 0.248 118 V C 2.344 178.459 176.094 0.035 0.000 1.051 118 V CA 1.434 63.691 62.300 -0.072 0.000 1.048 118 V CB -0.477 31.293 31.823 -0.089 0.000 0.666 118 V HN 0.297 nan 8.190 nan 0.000 0.456 119 L N -0.264 121.029 121.223 0.117 0.000 2.042 119 L HA -0.194 4.148 4.340 0.004 0.000 0.210 119 L C 2.655 179.656 176.870 0.217 0.000 1.076 119 L CA 1.761 56.745 54.840 0.240 0.000 0.749 119 L CB -0.273 41.835 42.059 0.083 0.000 0.893 119 L HN 0.247 nan 8.230 nan 0.000 0.432 120 R N -0.122 120.437 120.500 0.099 0.000 2.300 120 R HA 0.012 4.354 4.340 0.004 0.000 0.199 120 R C 0.349 176.697 176.300 0.080 0.000 0.920 120 R CA 0.206 56.352 56.100 0.077 0.000 1.046 120 R CB 0.231 30.549 30.300 0.030 0.000 0.984 120 R HN 0.257 nan 8.270 nan 0.000 0.493 121 Q N -0.120 119.718 119.800 0.063 0.000 2.493 121 Q HA -0.261 4.081 4.340 0.004 0.000 0.278 121 Q C -0.362 175.644 176.000 0.010 0.000 1.216 121 Q CA 0.749 56.565 55.803 0.023 0.000 0.875 121 Q CB -1.226 27.558 28.738 0.078 0.000 1.262 121 Q HN 0.434 nan 8.270 nan 0.000 0.468 122 D N 0.948 121.347 120.400 -0.002 0.000 2.084 122 D HA -0.125 4.517 4.640 0.004 0.000 0.194 122 D C 1.698 177.992 176.300 -0.009 0.000 0.990 122 D CA 1.419 55.417 54.000 -0.002 0.000 0.826 122 D CB 0.021 40.816 40.800 -0.009 0.000 0.971 122 D HN 0.365 nan 8.370 nan 0.000 0.453 123 K N 0.685 121.069 120.400 -0.027 0.000 2.052 123 K HA -0.229 4.093 4.320 0.004 0.000 0.215 123 K C 2.224 178.812 176.600 -0.019 0.000 1.053 123 K CA 1.443 57.712 56.287 -0.030 0.000 0.934 123 K CB 0.011 32.481 32.500 -0.049 0.000 0.717 123 K HN -0.043 nan 8.250 nan 0.000 0.450 124 R N -0.206 120.284 120.500 -0.018 0.000 2.091 124 R HA -0.159 4.184 4.340 0.004 0.000 0.238 124 R C 2.381 178.689 176.300 0.013 0.000 1.136 124 R CA 1.931 58.028 56.100 -0.004 0.000 0.959 124 R CB -0.190 30.112 30.300 0.002 0.000 0.856 124 R HN 0.259 nan 8.270 nan 0.000 0.437 125 M N 0.928 120.540 119.600 0.020 0.000 2.074 125 M HA -0.163 4.320 4.480 0.004 0.000 0.259 125 M C 1.135 177.448 176.300 0.023 0.000 1.079 125 M CA 1.937 57.257 55.300 0.034 0.000 1.119 125 M CB -0.134 32.493 32.600 0.044 0.000 1.297 125 M HN -0.003 nan 8.290 nan 0.000 0.416 126 D N 0.011 120.419 120.400 0.013 0.000 2.203 126 D HA -0.268 4.374 4.640 0.004 0.000 0.199 126 D C 1.823 178.125 176.300 0.003 0.000 0.997 126 D CA 1.703 55.707 54.000 0.007 0.000 0.863 126 D CB -0.754 40.046 40.800 -0.001 0.000 0.928 126 D HN 0.658 nan 8.370 nan 0.000 0.458 127 E N 0.960 121.160 120.200 0.000 0.000 2.150 127 E HA -0.176 4.176 4.350 0.004 0.000 0.193 127 E C 1.698 178.300 176.600 0.003 0.000 0.985 127 E CA 0.736 57.134 56.400 -0.002 0.000 0.814 127 E CB 0.188 29.884 29.700 -0.007 0.000 0.752 127 E HN 0.217 nan 8.360 nan 0.000 0.466 128 K N -0.054 120.353 120.400 0.011 0.000 1.984 128 K HA -0.115 4.207 4.320 0.004 0.000 0.209 128 K C 2.284 178.892 176.600 0.013 0.000 1.046 128 K CA 1.377 57.672 56.287 0.015 0.000 0.934 128 K CB -0.173 32.342 32.500 0.026 0.000 0.717 128 K HN 0.202 nan 8.250 nan 0.000 0.438 129 M N 0.732 120.343 119.600 0.017 0.000 2.082 129 M HA -0.187 4.296 4.480 0.004 0.000 0.258 129 M C 2.481 178.786 176.300 0.008 0.000 1.069 129 M CA 1.684 56.994 55.300 0.016 0.000 1.102 129 M CB -1.389 31.221 32.600 0.018 0.000 1.336 129 M HN 0.176 nan 8.290 nan 0.000 0.404 130 A N 0.593 123.416 122.820 0.005 0.000 1.892 130 A HA -0.209 4.113 4.320 0.004 0.000 0.218 130 A C 2.225 179.810 177.584 0.001 0.000 1.188 130 A CA 1.989 54.027 52.037 0.001 0.000 0.631 130 A CB -0.665 18.334 19.000 -0.002 0.000 0.822 130 A HN 0.567 nan 8.150 nan 0.000 0.447 131 K N -2.211 118.189 120.400 0.001 0.000 2.432 131 K HA 0.073 4.395 4.320 0.004 0.000 0.196 131 K C 0.062 176.662 176.600 -0.001 0.000 1.038 131 K CA 0.547 56.834 56.287 -0.001 0.000 0.986 131 K CB 0.151 32.651 32.500 -0.001 0.000 0.782 131 K HN 0.273 nan 8.250 nan 0.000 0.485 132 R N 1.318 121.819 120.500 0.001 0.000 3.155 132 R HA -0.105 4.238 4.340 0.004 0.000 0.267 132 R C -1.261 175.038 176.300 -0.001 0.000 1.078 132 R CA 0.378 56.479 56.100 0.001 0.000 0.712 132 R CB -1.934 28.365 30.300 -0.001 0.000 1.287 132 R HN 0.186 nan 8.270 nan 0.000 0.395 133 D N 0.712 121.113 120.400 0.001 0.000 2.499 133 D HA 0.163 4.805 4.640 0.004 0.000 0.225 133 D C 0.345 176.644 176.300 -0.001 0.000 1.124 133 D CA -0.520 53.476 54.000 -0.006 0.000 0.938 133 D CB 0.523 41.320 40.800 -0.005 0.000 1.014 133 D HN 0.183 nan 8.370 nan 0.000 0.517 134 L N 3.290 124.510 121.223 -0.005 0.000 2.762 134 L HA 0.051 4.394 4.340 0.004 0.000 0.250 134 L C 1.173 178.041 176.870 -0.004 0.000 1.160 134 L CA 0.391 55.237 54.840 0.010 0.000 0.951 134 L CB -0.785 41.282 42.059 0.013 0.000 1.148 134 L HN 0.304 nan 8.230 nan 0.000 0.424 135 R N -1.404 119.070 120.500 -0.043 0.000 2.532 135 R HA 0.259 4.602 4.340 0.004 0.000 0.295 135 R C 0.519 176.821 176.300 0.004 0.000 0.968 135 R CA -0.759 55.251 56.100 -0.150 0.000 0.916 135 R CB 0.607 30.757 30.300 -0.250 0.000 1.124 135 R HN 0.235 nan 8.270 nan 0.000 0.463 136 W N 1.343 122.647 121.300 0.007 0.000 2.488 136 W HA 0.208 4.870 4.660 0.003 0.000 0.304 136 W C 0.230 176.755 176.519 0.011 0.000 1.175 136 W CA -0.029 57.322 57.345 0.009 0.000 1.365 136 W CB -0.784 28.682 29.460 0.009 0.000 1.131 136 W HN 0.592 nan 8.180 nan 0.000 0.520 137 A N 4.001 127.088 122.820 0.445 0.000 2.587 137 A HA 0.045 4.367 4.320 0.004 0.000 0.235 137 A C -1.449 176.216 177.584 0.134 0.000 1.044 137 A CA -0.099 52.113 52.037 0.291 0.000 0.754 137 A CB -0.511 18.546 19.000 0.094 0.000 0.968 137 A HN 0.280 nan 8.150 nan 0.000 0.509 138 P HA 0.151 nan 4.420 nan 0.000 0.274 138 P C -0.060 177.317 177.300 0.128 0.000 1.673 138 P CA -0.038 63.145 63.100 0.138 0.000 1.193 138 P CB 0.197 31.951 31.700 0.089 0.000 1.571 139 T N 1.401 116.038 114.554 0.139 0.000 4.029 139 T HA 0.141 4.493 4.350 0.004 0.000 0.226 139 T C 0.756 175.519 174.700 0.105 0.000 0.838 139 T CA -0.056 62.113 62.100 0.115 0.000 0.907 139 T CB -1.146 67.789 68.868 0.112 0.000 1.296 139 T HN 0.196 nan 8.240 nan 0.000 0.711 140 I N 1.805 122.434 120.570 0.098 0.000 2.588 140 I HA 0.447 4.619 4.170 0.004 0.000 0.283 140 I C 0.826 176.980 176.117 0.061 0.000 1.119 140 I CA 0.019 61.354 61.300 0.060 0.000 1.419 140 I CB 0.421 38.451 38.000 0.051 0.000 1.394 140 I HN 0.321 nan 8.210 nan 0.000 0.562 141 G N 6.911 115.730 108.800 0.031 0.000 2.412 141 G HA2 0.473 4.435 3.960 0.004 0.000 0.318 141 G HA3 0.473 4.435 3.960 0.004 0.000 0.318 141 G C -0.712 174.201 174.900 0.022 0.000 1.146 141 G CA -0.813 44.314 45.100 0.046 0.000 0.882 141 G HN 0.671 nan 8.290 nan 0.000 0.501 142 R N 0.640 121.159 120.500 0.032 0.000 2.407 142 R HA 0.246 4.589 4.340 0.004 0.000 0.303 142 R C -0.410 175.887 176.300 -0.005 0.000 0.981 142 R CA -0.461 55.628 56.100 -0.018 0.000 0.905 142 R CB 1.901 32.159 30.300 -0.070 0.000 1.099 142 R HN 0.611 nan 8.270 nan 0.000 0.459 143 E N 1.459 121.653 120.200 -0.011 0.000 2.313 143 E HA 0.033 4.385 4.350 0.004 0.000 0.276 143 E C 1.032 177.633 176.600 0.000 0.000 1.031 143 E CA -0.396 56.007 56.400 0.006 0.000 0.857 143 E CB 1.366 31.075 29.700 0.015 0.000 1.040 143 E HN 0.296 nan 8.360 nan 0.000 0.408 144 V N 3.736 123.646 119.914 -0.006 0.000 2.392 144 V HA -0.319 3.803 4.120 0.004 0.000 0.249 144 V C 2.457 178.560 176.094 0.016 0.000 1.059 144 V CA 2.223 64.491 62.300 -0.053 0.000 1.051 144 V CB -0.851 30.855 31.823 -0.196 0.000 0.658 144 V HN 0.759 nan 8.190 nan 0.000 0.455 145 R N 0.892 121.436 120.500 0.074 0.000 2.139 145 R HA -0.237 4.105 4.340 0.004 0.000 0.243 145 R C 1.410 177.729 176.300 0.032 0.000 1.145 145 R CA 2.415 58.557 56.100 0.071 0.000 0.976 145 R CB -0.600 29.740 30.300 0.067 0.000 0.866 145 R HN 0.446 nan 8.270 nan 0.000 0.449 146 D N 0.414 120.823 120.400 0.014 0.000 2.349 146 D HA 0.021 4.663 4.640 0.004 0.000 0.224 146 D C 0.112 176.410 176.300 -0.004 0.000 1.029 146 D CA 0.530 54.531 54.000 0.001 0.000 0.879 146 D CB 0.154 40.946 40.800 -0.012 0.000 0.906 146 D HN 0.257 nan 8.370 nan 0.000 0.528 147 Q N -0.553 119.246 119.800 -0.002 0.000 2.180 147 Q HA 0.481 4.823 4.340 0.004 0.000 0.241 147 Q C -0.789 175.218 176.000 0.012 0.000 0.970 147 Q CA -0.655 55.147 55.803 -0.002 0.000 0.919 147 Q CB 2.095 30.828 28.738 -0.009 0.000 1.222 147 Q HN -0.155 nan 8.270 nan 0.000 0.482 148 V N 1.553 121.479 119.914 0.020 0.000 2.347 148 V HA 0.399 4.521 4.120 0.004 0.000 0.280 148 V C -0.755 175.368 176.094 0.048 0.000 1.021 148 V CA -0.785 61.536 62.300 0.035 0.000 0.847 148 V CB 1.273 33.121 31.823 0.042 0.000 0.990 148 V HN 0.462 nan 8.190 nan 0.000 0.444 149 V N 4.076 124.022 119.914 0.054 0.000 2.370 149 V HA 0.640 4.762 4.120 0.004 0.000 0.283 149 V C 0.863 177.021 176.094 0.107 0.000 1.023 149 V CA -0.199 62.155 62.300 0.089 0.000 0.857 149 V CB 1.725 33.591 31.823 0.072 0.000 0.985 149 V HN 0.960 nan 8.190 nan 0.000 0.443 150 G N 4.371 113.245 108.800 0.123 0.000 2.428 150 G HA2 0.506 4.469 3.960 0.004 0.000 0.320 150 G HA3 0.506 4.469 3.960 0.004 0.000 0.320 150 G C -0.453 174.530 174.900 0.139 0.000 1.098 150 G CA -0.343 44.831 45.100 0.124 0.000 0.984 150 G HN 0.637 nan 8.290 nan 0.000 0.444 151 V N 2.642 122.628 119.914 0.119 0.000 2.389 151 V HA 0.184 4.306 4.120 0.004 0.000 0.264 151 V C 0.395 176.573 176.094 0.139 0.000 1.049 151 V CA -0.888 61.478 62.300 0.109 0.000 0.932 151 V CB 1.001 32.852 31.823 0.047 0.000 1.011 151 V HN 0.388 nan 8.190 nan 0.000 0.475 152 V N 5.129 125.152 119.914 0.182 0.000 2.372 152 V HA 0.765 4.887 4.120 0.004 0.000 0.261 152 V C 0.872 177.105 176.094 0.231 0.000 1.055 152 V CA 0.688 63.138 62.300 0.249 0.000 0.930 152 V CB 0.120 32.086 31.823 0.238 0.000 1.031 152 V HN 1.386 nan 8.190 nan 0.000 0.479 153 G N 3.507 112.439 108.800 0.220 0.000 3.226 153 G HA2 -0.033 3.930 3.960 0.004 0.000 0.685 153 G HA3 -0.033 3.930 3.960 0.004 0.000 0.685 153 G C -0.342 174.650 174.900 0.153 0.000 1.207 153 G CA -0.494 44.724 45.100 0.197 0.000 0.877 153 G HN 0.567 nan 8.290 nan 0.000 0.585 154 T N 2.146 116.799 114.554 0.165 0.000 3.585 154 T HA 0.634 4.987 4.350 0.004 0.000 0.252 154 T C 0.864 175.658 174.700 0.156 0.000 1.382 154 T CA 0.461 62.645 62.100 0.140 0.000 1.584 154 T CB 0.370 69.343 68.868 0.175 0.000 0.892 154 T HN 1.330 nan 8.240 nan 0.000 0.671 155 G N -0.210 108.687 108.800 0.162 0.000 2.820 155 G HA2 0.499 4.461 3.960 0.004 0.000 0.291 155 G HA3 0.499 4.461 3.960 0.004 0.000 0.291 155 G C 0.706 175.752 174.900 0.243 0.000 1.323 155 G CA -0.655 44.563 45.100 0.197 0.000 1.055 155 G HN 0.652 nan 8.290 nan 0.000 0.520 156 H N -0.986 118.114 119.070 0.051 0.000 2.203 156 H HA -0.346 4.213 4.556 0.004 0.000 0.252 156 H C 2.090 177.442 175.328 0.040 0.000 1.130 156 H CA 2.043 58.118 56.048 0.044 0.000 1.320 156 H CB -0.552 29.236 29.762 0.043 0.000 1.594 156 H HN 0.284 nan 8.280 nan 0.000 0.653 157 I N 0.966 121.528 120.570 -0.013 0.000 2.163 157 I HA -0.191 3.981 4.170 0.004 0.000 0.243 157 I C 3.099 179.161 176.117 -0.092 0.000 1.085 157 I CA 1.383 62.657 61.300 -0.044 0.000 1.347 157 I CB -0.727 37.268 38.000 -0.009 0.000 1.044 157 I HN 0.590 nan 8.210 nan 0.000 0.408 158 G N -0.278 108.440 108.800 -0.136 0.000 2.443 158 G HA2 -0.202 3.761 3.960 0.004 0.000 0.219 158 G HA3 -0.202 3.761 3.960 0.004 0.000 0.219 158 G C 1.577 176.399 174.900 -0.129 0.000 1.131 158 G CA 0.258 45.129 45.100 -0.383 0.000 0.775 158 G HN 0.407 nan 8.290 nan 0.000 0.547 159 Q N -0.196 119.587 119.800 -0.027 0.000 2.020 159 Q HA -0.085 4.258 4.340 0.004 0.000 0.202 159 Q C 2.892 178.888 176.000 -0.006 0.000 0.982 159 Q CA 1.545 57.345 55.803 -0.004 0.000 0.838 159 Q CB -0.339 28.427 28.738 0.046 0.000 0.899 159 Q HN 0.368 nan 8.270 nan 0.000 0.423 160 V N 0.871 120.795 119.914 0.016 0.000 2.282 160 V HA -0.279 3.844 4.120 0.004 0.000 0.249 160 V C 1.995 178.111 176.094 0.038 0.000 1.057 160 V CA 2.040 64.354 62.300 0.023 0.000 1.032 160 V CB -0.689 31.154 31.823 0.034 0.000 0.645 160 V HN 0.356 nan 8.190 nan 0.000 0.447 161 F N -0.252 119.614 119.950 -0.140 0.000 2.250 161 F HA -0.204 4.325 4.527 0.004 0.000 0.301 161 F C 2.278 178.008 175.800 -0.116 0.000 1.077 161 F CA 1.635 59.555 58.000 -0.132 0.000 1.348 161 F CB -0.191 38.666 39.000 -0.238 0.000 1.040 161 F HN 0.053 nan 8.300 nan 0.000 0.509 162 M N -0.288 119.308 119.600 -0.007 0.000 2.059 162 M HA -0.228 4.254 4.480 0.004 0.000 0.259 162 M C 2.302 178.497 176.300 -0.175 0.000 1.072 162 M CA 1.752 56.975 55.300 -0.128 0.000 1.117 162 M CB -0.554 31.935 32.600 -0.186 0.000 1.320 162 M HN -0.006 nan 8.290 nan 0.000 0.408 163 R N 0.648 121.080 120.500 -0.114 0.000 2.096 163 R HA -0.108 4.234 4.340 0.004 0.000 0.240 163 R C 1.888 178.144 176.300 -0.072 0.000 1.139 163 R CA 1.692 57.748 56.100 -0.074 0.000 0.952 163 R CB -0.972 29.306 30.300 -0.037 0.000 0.854 163 R HN 0.381 nan 8.270 nan 0.000 0.436 164 I N -0.201 120.316 120.570 -0.088 0.000 2.163 164 I HA -0.325 3.848 4.170 0.004 0.000 0.243 164 I C 1.977 178.142 176.117 0.081 0.000 1.085 164 I CA 1.164 62.450 61.300 -0.023 0.000 1.347 164 I CB -0.247 37.731 38.000 -0.036 0.000 1.044 164 I HN 0.162 nan 8.210 nan 0.000 0.408 165 M N 0.069 119.587 119.600 -0.136 0.000 2.213 165 M HA -0.181 4.301 4.480 0.004 0.000 0.263 165 M C 2.074 178.392 176.300 0.030 0.000 1.062 165 M CA 1.690 56.926 55.300 -0.108 0.000 1.105 165 M CB -1.086 31.282 32.600 -0.386 0.000 1.385 165 M HN 0.333 nan 8.290 nan 0.000 0.417 166 E N -0.660 119.526 120.200 -0.022 0.000 2.216 166 E HA -0.004 4.349 4.350 0.004 0.000 0.192 166 E C 2.147 178.749 176.600 0.002 0.000 0.988 166 E CA 0.788 57.190 56.400 0.003 0.000 0.834 166 E CB -0.288 29.411 29.700 -0.002 0.000 0.772 166 E HN 0.570 nan 8.360 nan 0.000 0.479 167 G N 1.470 110.258 108.800 -0.019 0.000 2.446 167 G HA2 -0.265 3.697 3.960 0.004 0.000 0.217 167 G HA3 -0.265 3.697 3.960 0.004 0.000 0.217 167 G C 1.221 175.996 174.900 -0.209 0.000 1.168 167 G CA 0.528 45.553 45.100 -0.126 0.000 0.771 167 G HN 0.138 nan 8.290 nan 0.000 0.551 168 F N 1.211 121.112 119.950 -0.082 0.000 2.250 168 F HA 0.128 4.658 4.527 0.004 0.000 0.301 168 F C 2.193 177.961 175.800 -0.053 0.000 1.077 168 F CA 1.361 59.319 58.000 -0.070 0.000 1.348 168 F CB -0.156 38.790 39.000 -0.090 0.000 1.040 168 F HN 0.361 nan 8.300 nan 0.000 0.509 169 G N -0.027 108.826 108.800 0.089 0.000 2.325 169 G HA2 0.052 4.014 3.960 0.004 0.000 0.248 169 G HA3 0.052 4.014 3.960 0.004 0.000 0.248 169 G C -0.096 174.838 174.900 0.057 0.000 1.108 169 G CA -0.272 44.857 45.100 0.048 0.000 0.881 169 G HN 0.645 nan 8.290 nan 0.000 0.494 170 A N -0.506 122.348 122.820 0.056 0.000 2.281 170 A HA 0.906 5.228 4.320 0.004 0.000 0.329 170 A C 0.373 177.977 177.584 0.033 0.000 1.122 170 A CA -0.109 51.948 52.037 0.034 0.000 0.850 170 A CB 0.986 19.991 19.000 0.009 0.000 1.207 170 A HN 1.049 nan 8.150 nan 0.000 0.495 171 K N 0.784 121.206 120.400 0.036 0.000 2.262 171 K HA 0.481 4.803 4.320 0.004 0.000 0.282 171 K C -1.414 175.218 176.600 0.054 0.000 1.066 171 K CA 0.027 56.347 56.287 0.055 0.000 0.901 171 K CB 0.714 33.246 32.500 0.053 0.000 1.089 171 K HN 0.304 nan 8.250 nan 0.000 0.476 172 V N 6.968 126.920 119.914 0.063 0.000 2.370 172 V HA 0.401 4.524 4.120 0.004 0.000 0.283 172 V C -0.102 176.037 176.094 0.075 0.000 1.023 172 V CA -0.710 61.603 62.300 0.021 0.000 0.857 172 V CB 1.092 32.848 31.823 -0.110 0.000 0.985 172 V HN 0.787 nan 8.190 nan 0.000 0.443 173 I N 4.135 124.740 120.570 0.057 0.000 2.460 173 I HA 0.786 4.958 4.170 0.004 0.000 0.298 173 I C 0.323 176.445 176.117 0.009 0.000 0.989 173 I CA -0.197 61.146 61.300 0.072 0.000 1.173 173 I CB 1.935 39.991 38.000 0.093 0.000 1.338 173 I HN 0.726 nan 8.210 nan 0.000 0.456 174 A N 5.402 128.192 122.820 -0.050 0.000 2.443 174 A HA 0.819 5.141 4.320 0.004 0.000 0.278 174 A C -1.907 175.714 177.584 0.062 0.000 1.252 174 A CA -0.397 51.574 52.037 -0.109 0.000 0.816 174 A CB 1.775 20.544 19.000 -0.384 0.000 1.369 174 A HN 0.627 nan 8.150 nan 0.000 0.446 175 Y N 0.029 120.356 120.300 0.045 0.000 2.376 175 Y HA 0.550 5.102 4.550 0.004 0.000 0.321 175 Y C -2.012 174.058 175.900 0.284 0.000 1.189 175 Y CA -0.619 57.610 58.100 0.214 0.000 1.069 175 Y CB 1.780 40.330 38.460 0.150 0.000 1.292 175 Y HN 0.826 nan 8.280 nan 0.000 0.430 176 D N 4.679 124.672 120.400 -0.679 0.000 2.769 176 D HA 0.285 4.927 4.640 0.004 0.000 0.219 176 D C 0.283 176.367 176.300 -0.361 0.000 1.245 176 D CA -0.463 53.348 54.000 -0.316 0.000 0.801 176 D CB 1.705 42.610 40.800 0.176 0.000 1.598 176 D HN 0.418 nan 8.370 nan 0.000 0.485 177 I N 1.463 121.956 120.570 -0.128 0.000 2.093 177 I HA -0.169 4.003 4.170 0.004 0.000 0.239 177 I C 1.079 177.186 176.117 -0.016 0.000 1.026 177 I CA 1.553 62.841 61.300 -0.021 0.000 1.295 177 I CB -0.513 37.538 38.000 0.086 0.000 1.007 177 I HN 0.499 nan 8.210 nan 0.000 0.401 178 F N 2.161 122.047 119.950 -0.107 0.000 2.329 178 F HA 0.318 4.848 4.527 0.004 0.000 0.362 178 F C 0.733 176.412 175.800 -0.203 0.000 1.113 178 F CA -1.022 56.905 58.000 -0.122 0.000 1.212 178 F CB -0.274 38.690 39.000 -0.061 0.000 1.509 178 F HN -0.155 nan 8.300 nan 0.000 0.546 179 K N 3.831 123.809 120.400 -0.703 0.000 1.916 179 K HA -0.137 4.186 4.320 0.004 0.000 0.229 179 K C 0.266 176.350 176.600 -0.860 0.000 1.141 179 K CA 0.016 55.646 56.287 -1.095 0.000 1.235 179 K CB -0.718 31.132 32.500 -1.083 0.000 1.022 179 K HN 0.526 nan 8.250 nan 0.000 0.309 180 N N 3.286 121.780 118.700 -0.342 0.000 2.030 180 N HA -0.112 4.630 4.740 0.004 0.000 0.292 180 N C -1.849 173.613 175.510 -0.080 0.000 1.315 180 N CA -1.124 51.933 53.050 0.012 0.000 0.810 180 N CB 0.734 39.380 38.487 0.266 0.000 1.048 180 N HN 0.155 nan 8.380 nan 0.000 0.492 181 P HA -0.138 nan 4.420 nan 0.000 0.218 181 P C 0.951 178.261 177.300 0.018 0.000 1.148 181 P CA 0.948 64.002 63.100 -0.077 0.000 0.822 181 P CB 0.312 31.985 31.700 -0.045 0.000 0.784 182 E N -0.447 119.802 120.200 0.082 0.000 2.008 182 E HA -0.094 4.258 4.350 0.004 0.000 0.191 182 E C 1.958 178.653 176.600 0.158 0.000 0.986 182 E CA 1.056 57.520 56.400 0.106 0.000 0.807 182 E CB -0.881 28.887 29.700 0.113 0.000 0.766 182 E HN 0.021 nan 8.360 nan 0.000 0.450 183 L N 1.736 123.121 121.223 0.270 0.000 2.012 183 L HA -0.201 4.141 4.340 0.004 0.000 0.210 183 L C 2.523 179.611 176.870 0.364 0.000 1.073 183 L CA 2.142 57.222 54.840 0.400 0.000 0.748 183 L CB -1.590 40.768 42.059 0.497 0.000 0.891 183 L HN 0.369 nan 8.230 nan 0.000 0.431 184 E N 0.429 120.919 120.200 0.485 0.000 2.147 184 E HA -0.364 3.988 4.350 0.004 0.000 0.199 184 E C 2.157 178.829 176.600 0.120 0.000 1.005 184 E CA 2.033 58.649 56.400 0.359 0.000 0.810 184 E CB -0.263 29.403 29.700 -0.056 0.000 0.736 184 E HN 0.425 nan 8.360 nan 0.000 0.460 185 K N 1.061 121.494 120.400 0.054 0.000 2.097 185 K HA -0.122 4.201 4.320 0.004 0.000 0.206 185 K C 1.810 178.378 176.600 -0.053 0.000 1.049 185 K CA 1.592 57.878 56.287 -0.003 0.000 0.933 185 K CB 0.047 32.548 32.500 0.002 0.000 0.717 185 K HN 0.028 nan 8.250 nan 0.000 0.442 186 K N -0.635 119.698 120.400 -0.112 0.000 2.505 186 K HA 0.061 4.383 4.320 0.004 0.000 0.192 186 K C 0.276 176.630 176.600 -0.410 0.000 1.025 186 K CA 0.539 56.653 56.287 -0.289 0.000 1.086 186 K CB 0.049 32.295 32.500 -0.423 0.000 0.840 186 K HN 0.501 nan 8.250 nan 0.000 0.514 187 G N 0.864 109.546 108.800 -0.196 0.000 2.225 187 G HA2 -0.295 3.668 3.960 0.004 0.000 0.267 187 G HA3 -0.295 3.668 3.960 0.004 0.000 0.267 187 G C 0.325 175.186 174.900 -0.066 0.000 1.024 187 G CA 0.528 45.571 45.100 -0.096 0.000 0.784 187 G HN 0.336 nan 8.290 nan 0.000 0.507 188 Y N -0.893 119.423 120.300 0.026 0.000 2.200 188 Y HA 0.148 4.700 4.550 0.004 0.000 0.290 188 Y C 2.051 177.882 175.900 -0.114 0.000 1.137 188 Y CA 0.669 58.721 58.100 -0.081 0.000 1.163 188 Y CB -0.660 37.680 38.460 -0.200 0.000 0.988 188 Y HN 0.418 nan 8.280 nan 0.000 0.518 189 Y N -0.563 119.845 120.300 0.179 0.000 2.607 189 Y HA 0.198 4.750 4.550 0.004 0.000 0.348 189 Y C 0.464 176.433 175.900 0.115 0.000 1.261 189 Y CA -0.066 58.105 58.100 0.119 0.000 1.480 189 Y CB 0.025 38.507 38.460 0.036 0.000 1.358 189 Y HN -0.314 nan 8.280 nan 0.000 0.630 190 V N 2.118 122.212 119.914 0.299 0.000 2.823 190 V HA 0.139 4.262 4.120 0.004 0.000 0.312 190 V C 0.162 176.426 176.094 0.283 0.000 1.072 190 V CA -0.642 61.799 62.300 0.235 0.000 0.937 190 V CB 2.011 33.958 31.823 0.205 0.000 1.013 190 V HN 0.842 nan 8.190 nan 0.000 0.430 191 D N 1.415 121.932 120.400 0.196 0.000 2.084 191 D HA -0.021 4.621 4.640 0.004 0.000 0.196 191 D C 0.986 177.462 176.300 0.293 0.000 0.985 191 D CA 1.632 55.740 54.000 0.180 0.000 0.826 191 D CB 0.261 41.120 40.800 0.098 0.000 0.978 191 D HN 0.670 nan 8.370 nan 0.000 0.456 192 S N -0.892 114.918 115.700 0.183 0.000 2.726 192 S HA 0.305 4.778 4.470 0.004 0.000 0.308 192 S C 0.691 175.133 174.600 -0.264 0.000 1.115 192 S CA -0.765 57.469 58.200 0.057 0.000 0.965 192 S CB 1.823 65.000 63.200 -0.039 0.000 1.145 192 S HN -0.043 nan 8.310 nan 0.000 0.532 193 L N 0.778 121.591 121.223 -0.682 0.000 2.217 193 L HA 0.136 4.478 4.340 0.004 0.000 0.211 193 L C 1.156 177.584 176.870 -0.738 0.000 1.107 193 L CA 1.734 56.055 54.840 -0.865 0.000 0.783 193 L CB -0.963 40.533 42.059 -0.939 0.000 0.919 193 L HN 0.726 nan 8.230 nan 0.000 0.442 194 D N -0.950 119.146 120.400 -0.507 0.000 2.363 194 D HA -0.099 4.544 4.640 0.004 0.000 0.220 194 D C 1.516 177.715 176.300 -0.169 0.000 0.994 194 D CA 0.444 54.218 54.000 -0.376 0.000 0.890 194 D CB 0.035 40.697 40.800 -0.229 0.000 0.906 194 D HN 0.301 nan 8.370 nan 0.000 0.530 195 D N 0.017 120.338 120.400 -0.132 0.000 2.120 195 D HA -0.044 4.598 4.640 0.004 0.000 0.202 195 D C 2.091 178.404 176.300 0.023 0.000 0.972 195 D CA 0.239 54.224 54.000 -0.026 0.000 0.837 195 D CB -0.155 40.653 40.800 0.013 0.000 0.989 195 D HN 0.165 nan 8.370 nan 0.000 0.469 196 L N 0.098 121.332 121.223 0.018 0.000 1.976 196 L HA -0.204 4.139 4.340 0.004 0.000 0.209 196 L C 1.596 178.611 176.870 0.242 0.000 1.071 196 L CA 1.279 56.194 54.840 0.125 0.000 0.746 196 L CB -0.380 41.754 42.059 0.126 0.000 0.890 196 L HN 0.065 nan 8.230 nan 0.000 0.432 197 Y N 0.972 121.257 120.300 -0.024 0.000 2.715 197 Y HA -0.111 4.442 4.550 0.005 0.000 0.332 197 Y C 1.528 177.425 175.900 -0.006 0.000 1.213 197 Y CA 0.615 58.705 58.100 -0.017 0.000 1.304 197 Y CB -1.244 37.198 38.460 -0.029 0.000 1.041 197 Y HN 0.504 nan 8.280 nan 0.000 0.502 198 K N -1.258 119.229 120.400 0.145 0.000 2.608 198 K HA 0.120 4.442 4.320 0.004 0.000 0.209 198 K C 0.939 177.575 176.600 0.061 0.000 1.369 198 K CA 0.081 56.419 56.287 0.085 0.000 1.029 198 K CB -0.001 32.535 32.500 0.059 0.000 1.139 198 K HN 0.288 nan 8.250 nan 0.000 0.623 199 Q N 0.564 120.404 119.800 0.068 0.000 2.211 199 Q HA 0.392 4.734 4.340 0.004 0.000 0.242 199 Q C 0.148 176.180 176.000 0.053 0.000 0.825 199 Q CA -0.186 55.648 55.803 0.052 0.000 0.951 199 Q CB 0.840 29.609 28.738 0.052 0.000 1.130 199 Q HN 0.171 nan 8.270 nan 0.000 0.496 200 A N 1.132 123.994 122.820 0.069 0.000 2.327 200 A HA 0.255 4.577 4.320 0.004 0.000 0.283 200 A C -0.129 177.483 177.584 0.046 0.000 1.127 200 A CA -0.281 51.796 52.037 0.067 0.000 0.810 200 A CB 0.602 19.655 19.000 0.089 0.000 1.066 200 A HN 0.261 nan 8.150 nan 0.000 0.492 201 D N 0.728 121.153 120.400 0.040 0.000 2.525 201 D HA 0.132 4.775 4.640 0.004 0.000 0.248 201 D C -0.069 176.259 176.300 0.045 0.000 1.000 201 D CA 0.931 54.947 54.000 0.027 0.000 0.923 201 D CB 0.575 41.382 40.800 0.011 0.000 1.101 201 D HN 0.292 nan 8.370 nan 0.000 0.493 202 V N 1.673 121.621 119.914 0.058 0.000 2.581 202 V HA 0.428 4.551 4.120 0.004 0.000 0.303 202 V C -0.369 175.774 176.094 0.081 0.000 1.041 202 V CA -0.532 61.816 62.300 0.080 0.000 0.907 202 V CB 2.467 34.345 31.823 0.092 0.000 0.994 202 V HN -0.033 nan 8.190 nan 0.000 0.442 203 I N 3.087 123.694 120.570 0.062 0.000 2.499 203 I HA 0.407 4.580 4.170 0.004 0.000 0.288 203 I C -0.371 175.760 176.117 0.023 0.000 1.048 203 I CA -0.143 61.183 61.300 0.042 0.000 1.062 203 I CB 2.223 40.206 38.000 -0.029 0.000 1.238 203 I HN 0.556 nan 8.210 nan 0.000 0.426 204 S N 6.996 122.706 115.700 0.017 0.000 2.566 204 S HA 0.514 4.986 4.470 0.004 0.000 0.324 204 S C -0.731 173.843 174.600 -0.044 0.000 1.081 204 S CA -0.609 57.529 58.200 -0.103 0.000 1.105 204 S CB 0.422 63.372 63.200 -0.416 0.000 0.981 204 S HN 0.342 nan 8.310 nan 0.000 0.464 205 L N 6.308 127.451 121.223 -0.134 0.000 2.433 205 L HA 0.337 4.679 4.340 0.004 0.000 0.275 205 L C 0.599 177.267 176.870 -0.337 0.000 1.128 205 L CA 0.802 55.571 54.840 -0.118 0.000 0.875 205 L CB -0.167 41.839 42.059 -0.089 0.000 1.171 205 L HN 0.732 nan 8.230 nan 0.000 0.463 206 H N 3.127 122.182 119.070 -0.025 0.000 2.716 206 H HA 0.408 4.966 4.556 0.004 0.000 0.230 206 H C -0.838 174.517 175.328 0.046 0.000 1.401 206 H CA 0.028 56.067 56.048 -0.015 0.000 1.168 206 H CB 1.556 31.292 29.762 -0.044 0.000 1.935 206 H HN 0.335 nan 8.280 nan 0.000 0.538 207 V N 1.739 121.714 119.914 0.102 0.000 3.130 207 V HA 0.429 4.551 4.120 0.004 0.000 0.310 207 V C -2.328 173.818 176.094 0.086 0.000 1.158 207 V CA -2.231 60.140 62.300 0.118 0.000 1.029 207 V CB 3.128 35.036 31.823 0.143 0.000 1.057 207 V HN 0.220 nan 8.190 nan 0.000 0.436 208 P HA 0.270 nan 4.420 nan 0.000 0.277 208 P C -1.064 176.271 177.300 0.059 0.000 1.240 208 P CA -0.217 62.924 63.100 0.069 0.000 0.798 208 P CB 0.410 32.149 31.700 0.065 0.000 0.979 209 D N 1.669 122.096 120.400 0.045 0.000 2.662 209 D HA 0.086 4.728 4.640 0.004 0.000 0.228 209 D C -0.616 175.699 176.300 0.025 0.000 1.093 209 D CA 0.291 54.312 54.000 0.035 0.000 1.075 209 D CB -0.789 40.023 40.800 0.020 0.000 1.122 209 D HN -0.084 nan 8.370 nan 0.000 0.475 210 V N 3.715 123.651 119.914 0.037 0.000 2.481 210 V HA 0.207 4.330 4.120 0.004 0.000 0.286 210 V C -1.059 175.052 176.094 0.029 0.000 1.042 210 V CA -1.502 60.816 62.300 0.030 0.000 0.928 210 V CB 1.761 33.610 31.823 0.043 0.000 0.986 210 V HN 0.252 nan 8.190 nan 0.000 0.462 211 P HA -0.263 nan 4.420 nan 0.000 0.219 211 P C 1.145 178.459 177.300 0.023 0.000 1.147 211 P CA 1.965 65.069 63.100 0.007 0.000 0.821 211 P CB 0.270 31.967 31.700 -0.005 0.000 0.771 212 A N -0.219 122.622 122.820 0.035 0.000 1.878 212 A HA -0.078 4.245 4.320 0.004 0.000 0.213 212 A C 2.139 179.762 177.584 0.064 0.000 1.192 212 A CA 1.035 53.100 52.037 0.047 0.000 0.619 212 A CB -0.897 18.135 19.000 0.054 0.000 0.837 212 A HN 0.136 nan 8.150 nan 0.000 0.446 213 N N 0.582 119.325 118.700 0.073 0.000 2.457 213 N HA -0.030 4.713 4.740 0.004 0.000 0.180 213 N C 0.385 175.954 175.510 0.097 0.000 1.050 213 N CA 0.620 53.722 53.050 0.087 0.000 0.906 213 N CB -0.092 38.449 38.487 0.089 0.000 0.968 213 N HN 0.193 nan 8.380 nan 0.000 0.445 214 V N 2.917 122.891 119.914 0.100 0.000 2.359 214 V HA -0.137 3.986 4.120 0.004 0.000 0.222 214 V C -0.257 176.024 176.094 0.312 0.000 1.437 214 V CA 1.056 63.454 62.300 0.163 0.000 1.486 214 V CB -1.862 30.024 31.823 0.105 0.000 1.457 214 V HN 0.426 nan 8.190 nan 0.000 0.490 215 H N 0.083 119.164 119.070 0.018 0.000 3.189 215 H HA -0.105 4.453 4.556 0.004 0.000 0.226 215 H C 1.036 176.381 175.328 0.029 0.000 1.208 215 H CA 0.502 56.559 56.048 0.016 0.000 1.195 215 H CB -1.583 28.183 29.762 0.005 0.000 1.221 215 H HN 0.568 nan 8.280 nan 0.000 0.316 216 M N -1.841 117.817 119.600 0.096 0.000 2.108 216 M HA -0.017 4.466 4.480 0.004 0.000 0.261 216 M C 0.358 176.703 176.300 0.076 0.000 1.066 216 M CA 1.669 57.033 55.300 0.107 0.000 1.107 216 M CB -0.247 32.430 32.600 0.127 0.000 1.356 216 M HN 0.064 nan 8.290 nan 0.000 0.406 217 I N 2.946 123.505 120.570 -0.017 0.000 2.287 217 I HA 0.241 4.413 4.170 0.004 0.000 0.290 217 I C 0.040 176.111 176.117 -0.077 0.000 1.069 217 I CA -0.791 60.460 61.300 -0.081 0.000 1.237 217 I CB -0.204 37.705 38.000 -0.152 0.000 1.418 217 I HN 0.431 nan 8.210 nan 0.000 0.481 218 N N 3.595 122.283 118.700 -0.020 0.000 3.343 218 N HA 0.310 5.053 4.740 0.004 0.000 0.330 218 N C -0.351 175.156 175.510 -0.004 0.000 1.560 218 N CA -0.630 52.424 53.050 0.007 0.000 0.752 218 N CB 0.877 39.412 38.487 0.079 0.000 1.863 218 N HN 0.176 nan 8.380 nan 0.000 0.636 219 D N 0.160 120.564 120.400 0.008 0.000 2.264 219 D HA -0.054 4.589 4.640 0.004 0.000 0.208 219 D C 1.179 177.486 176.300 0.011 0.000 0.966 219 D CA 1.185 55.184 54.000 -0.001 0.000 0.864 219 D CB 0.103 40.903 40.800 -0.001 0.000 0.933 219 D HN 0.446 nan 8.370 nan 0.000 0.499 220 K N 0.700 121.118 120.400 0.029 0.000 2.067 220 K HA -0.024 4.299 4.320 0.004 0.000 0.203 220 K C 2.400 179.046 176.600 0.076 0.000 1.048 220 K CA 0.995 57.308 56.287 0.043 0.000 0.954 220 K CB -0.014 32.513 32.500 0.045 0.000 0.737 220 K HN 0.138 nan 8.250 nan 0.000 0.444 221 S N 2.184 117.946 115.700 0.103 0.000 2.359 221 S HA -0.193 4.280 4.470 0.004 0.000 0.223 221 S C 2.131 176.794 174.600 0.105 0.000 1.039 221 S CA 1.205 59.533 58.200 0.213 0.000 1.042 221 S CB -0.870 62.444 63.200 0.190 0.000 0.915 221 S HN 0.164 nan 8.310 nan 0.000 0.439 222 I N 3.189 123.751 120.570 -0.014 0.000 2.069 222 I HA -0.266 3.907 4.170 0.004 0.000 0.237 222 I C 3.162 179.282 176.117 0.005 0.000 1.053 222 I CA 1.656 62.929 61.300 -0.044 0.000 1.311 222 I CB -1.537 36.425 38.000 -0.062 0.000 1.030 222 I HN 0.452 nan 8.210 nan 0.000 0.398 223 A N 0.682 123.512 122.820 0.017 0.000 1.997 223 A HA -0.248 4.074 4.320 0.004 0.000 0.221 223 A C 2.201 179.811 177.584 0.043 0.000 1.172 223 A CA 1.972 54.023 52.037 0.024 0.000 0.645 223 A CB -0.687 18.326 19.000 0.021 0.000 0.813 223 A HN 0.570 nan 8.150 nan 0.000 0.454 224 E N -0.802 119.445 120.200 0.078 0.000 2.077 224 E HA -0.148 4.205 4.350 0.004 0.000 0.193 224 E C 0.838 177.492 176.600 0.090 0.000 0.989 224 E CA 0.420 56.877 56.400 0.095 0.000 0.800 224 E CB -0.356 29.445 29.700 0.169 0.000 0.746 224 E HN 0.690 nan 8.360 nan 0.000 0.452 225 M N 1.361 121.015 119.600 0.091 0.000 2.189 225 M HA -0.137 4.345 4.480 0.004 0.000 0.319 225 M C 0.385 176.705 176.300 0.034 0.000 0.991 225 M CA 1.059 56.387 55.300 0.047 0.000 1.000 225 M CB 0.369 32.956 32.600 -0.022 0.000 1.542 225 M HN -0.206 nan 8.290 nan 0.000 0.442 226 K N 1.811 122.228 120.400 0.028 0.000 2.185 226 K HA 0.112 4.434 4.320 0.004 0.000 0.271 226 K C -0.894 175.714 176.600 0.012 0.000 1.013 226 K CA -0.721 55.578 56.287 0.020 0.000 0.943 226 K CB 0.520 33.031 32.500 0.018 0.000 0.998 226 K HN 0.530 nan 8.250 nan 0.000 0.468 227 D N 0.797 121.201 120.400 0.007 0.000 2.424 227 D HA 0.077 4.720 4.640 0.004 0.000 0.244 227 D C 1.008 177.305 176.300 -0.005 0.000 1.134 227 D CA 0.757 54.761 54.000 0.007 0.000 0.881 227 D CB 0.881 41.682 40.800 0.002 0.000 1.191 227 D HN 0.794 nan 8.370 nan 0.000 0.445 228 G N 0.697 109.506 108.800 0.016 0.000 2.137 228 G HA2 -0.231 3.732 3.960 0.004 0.000 0.237 228 G HA3 -0.231 3.732 3.960 0.004 0.000 0.237 228 G C 0.332 175.264 174.900 0.054 0.000 1.002 228 G CA 0.241 45.340 45.100 -0.002 0.000 0.702 228 G HN 0.571 nan 8.290 nan 0.000 0.515 229 V N -0.433 119.526 119.914 0.074 0.000 3.051 229 V HA 0.630 4.752 4.120 0.004 0.000 0.306 229 V C 0.502 176.682 176.094 0.143 0.000 1.083 229 V CA 0.073 62.415 62.300 0.071 0.000 1.104 229 V CB 1.762 33.599 31.823 0.023 0.000 1.027 229 V HN 0.591 nan 8.190 nan 0.000 0.483 230 V N 7.228 127.215 119.914 0.122 0.000 2.419 230 V HA 0.436 4.559 4.120 0.004 0.000 0.287 230 V C -0.105 176.047 176.094 0.098 0.000 1.017 230 V CA -0.355 62.033 62.300 0.146 0.000 0.844 230 V CB 1.366 33.303 31.823 0.190 0.000 1.011 230 V HN 0.700 nan 8.190 nan 0.000 0.429 231 I N 4.964 125.602 120.570 0.113 0.000 2.365 231 I HA 0.467 4.639 4.170 0.004 0.000 0.291 231 I C -0.485 175.741 176.117 0.181 0.000 1.004 231 I CA -0.587 60.786 61.300 0.121 0.000 1.311 231 I CB 1.798 39.868 38.000 0.117 0.000 1.401 231 I HN 0.256 nan 8.210 nan 0.000 0.491 232 V N 5.239 125.205 119.914 0.086 0.000 2.398 232 V HA 0.245 4.368 4.120 0.004 0.000 0.282 232 V C -0.477 175.592 176.094 -0.043 0.000 1.014 232 V CA -0.643 61.661 62.300 0.006 0.000 0.838 232 V CB 1.351 33.160 31.823 -0.024 0.000 1.018 232 V HN 0.693 nan 8.190 nan 0.000 0.432 233 N N 3.226 121.914 118.700 -0.019 0.000 2.501 233 N HA 0.306 5.048 4.740 0.004 0.000 0.245 233 N C -0.175 175.294 175.510 -0.068 0.000 0.974 233 N CA -0.278 52.746 53.050 -0.042 0.000 0.941 233 N CB 1.369 39.895 38.487 0.066 0.000 1.122 233 N HN 0.548 nan 8.380 nan 0.000 0.507 234 C N 2.208 121.420 119.300 -0.146 0.000 2.742 234 C HA 0.324 4.786 4.460 0.004 0.000 0.283 234 C C 1.566 176.493 174.990 -0.105 0.000 1.451 234 C CA -0.118 58.846 59.018 -0.090 0.000 1.785 234 C CB -1.969 25.729 27.740 -0.070 0.000 2.664 234 C HN 0.848 nan 8.230 nan 0.000 0.544 235 S N 0.515 116.166 115.700 -0.082 0.000 3.290 235 S HA 0.426 4.899 4.470 0.004 0.000 0.176 235 S C 0.380 175.038 174.600 0.097 0.000 0.815 235 S CA -0.148 58.036 58.200 -0.027 0.000 1.075 235 S CB 0.312 63.456 63.200 -0.093 0.000 0.879 235 S HN 0.334 nan 8.310 nan 0.000 0.795 236 R N 0.469 121.012 120.500 0.070 0.000 2.596 236 R HA 0.543 4.885 4.340 0.004 0.000 0.267 236 R C 1.320 177.669 176.300 0.080 0.000 1.026 236 R CA 0.294 56.449 56.100 0.092 0.000 1.087 236 R CB 0.797 31.132 30.300 0.058 0.000 1.132 236 R HN 0.719 nan 8.270 nan 0.000 0.531 237 G N 0.590 109.430 108.800 0.066 0.000 2.437 237 G HA2 -0.123 3.839 3.960 0.004 0.000 0.212 237 G HA3 -0.123 3.839 3.960 0.004 0.000 0.212 237 G C 1.159 176.066 174.900 0.013 0.000 1.174 237 G CA -0.078 45.059 45.100 0.063 0.000 0.811 237 G HN 0.460 nan 8.290 nan 0.000 0.537 238 R N 0.153 120.654 120.500 0.002 0.000 2.294 238 R HA -0.084 4.258 4.340 0.004 0.000 0.250 238 R C 2.367 178.651 176.300 -0.027 0.000 1.181 238 R CA 0.795 56.912 56.100 0.028 0.000 1.016 238 R CB -0.477 29.863 30.300 0.068 0.000 0.869 238 R HN 0.368 nan 8.270 nan 0.000 0.476 239 L N 0.128 121.334 121.223 -0.029 0.000 2.131 239 L HA -0.080 4.262 4.340 0.004 0.000 0.210 239 L C 0.817 177.600 176.870 -0.145 0.000 1.092 239 L CA 0.692 55.510 54.840 -0.037 0.000 0.759 239 L CB -0.335 41.726 42.059 0.003 0.000 0.903 239 L HN -0.058 nan 8.230 nan 0.000 0.435 240 V N -0.709 119.088 119.914 -0.195 0.000 2.834 240 V HA 0.194 4.316 4.120 0.004 0.000 0.313 240 V C -0.554 175.273 176.094 -0.445 0.000 1.060 240 V CA -0.699 61.474 62.300 -0.213 0.000 0.989 240 V CB 1.952 33.753 31.823 -0.036 0.000 1.041 240 V HN 0.011 nan 8.190 nan 0.000 0.459 241 D N 0.870 121.078 120.400 -0.321 0.000 2.460 241 D HA 0.256 4.898 4.640 0.004 0.000 0.268 241 D C 1.223 177.463 176.300 -0.099 0.000 1.153 241 D CA -0.190 53.673 54.000 -0.228 0.000 0.929 241 D CB 0.862 41.636 40.800 -0.043 0.000 1.015 241 D HN 0.570 nan 8.370 nan 0.000 0.502 242 T N 1.114 115.650 114.554 -0.029 0.000 2.668 242 T HA -0.261 4.091 4.350 0.004 0.000 0.265 242 T C 1.078 175.764 174.700 -0.024 0.000 1.041 242 T CA 1.744 63.856 62.100 0.020 0.000 1.160 242 T CB -0.075 68.904 68.868 0.185 0.000 0.857 242 T HN 0.468 nan 8.240 nan 0.000 0.455 243 D N 1.000 121.405 120.400 0.009 0.000 2.224 243 D HA 0.091 4.734 4.640 0.004 0.000 0.205 243 D C 2.405 178.683 176.300 -0.037 0.000 0.965 243 D CA 0.978 54.977 54.000 -0.003 0.000 0.852 243 D CB -0.349 40.462 40.800 0.019 0.000 0.947 243 D HN 0.484 nan 8.370 nan 0.000 0.494 244 A N 1.235 124.025 122.820 -0.050 0.000 1.841 244 A HA -0.174 4.149 4.320 0.004 0.000 0.216 244 A C 2.587 180.096 177.584 -0.125 0.000 1.199 244 A CA 1.575 53.570 52.037 -0.070 0.000 0.621 244 A CB -0.979 17.980 19.000 -0.067 0.000 0.835 244 A HN 0.118 nan 8.150 nan 0.000 0.445 245 V N 0.031 119.813 119.914 -0.221 0.000 2.250 245 V HA -0.337 3.786 4.120 0.004 0.000 0.250 245 V C 2.440 178.392 176.094 -0.236 0.000 1.060 245 V CA 2.384 64.472 62.300 -0.354 0.000 1.030 245 V CB -0.853 30.495 31.823 -0.792 0.000 0.643 245 V HN 0.555 nan 8.190 nan 0.000 0.445 246 I N -0.736 119.742 120.570 -0.152 0.000 2.286 246 I HA -0.228 3.945 4.170 0.004 0.000 0.248 246 I C 2.722 178.807 176.117 -0.054 0.000 1.115 246 I CA 1.575 62.832 61.300 -0.072 0.000 1.392 246 I CB -0.352 37.632 38.000 -0.027 0.000 1.065 246 I HN 0.182 nan 8.210 nan 0.000 0.418 247 R N 0.074 120.541 120.500 -0.056 0.000 2.075 247 R HA -0.087 4.255 4.340 0.004 0.000 0.232 247 R C 2.389 178.665 176.300 -0.040 0.000 1.126 247 R CA 1.383 57.461 56.100 -0.036 0.000 0.963 247 R CB -0.718 29.564 30.300 -0.030 0.000 0.858 247 R HN 0.454 nan 8.270 nan 0.000 0.435 248 G N 0.734 109.495 108.800 -0.065 0.000 2.422 248 G HA2 -0.194 3.769 3.960 0.004 0.000 0.218 248 G HA3 -0.194 3.769 3.960 0.004 0.000 0.218 248 G C 1.411 176.285 174.900 -0.043 0.000 1.140 248 G CA 0.285 45.350 45.100 -0.058 0.000 0.775 248 G HN 0.118 nan 8.290 nan 0.000 0.545 249 L N 0.180 121.369 121.223 -0.057 0.000 2.072 249 L HA -0.008 4.334 4.340 0.004 0.000 0.205 249 L C 2.507 179.370 176.870 -0.010 0.000 1.079 249 L CA 0.960 55.782 54.840 -0.029 0.000 0.752 249 L CB -0.252 41.791 42.059 -0.028 0.000 0.906 249 L HN 0.061 nan 8.230 nan 0.000 0.436 250 D N -0.507 119.884 120.400 -0.014 0.000 2.117 250 D HA -0.178 4.465 4.640 0.004 0.000 0.197 250 D C 2.401 178.702 176.300 0.001 0.000 0.987 250 D CA 1.741 55.738 54.000 -0.005 0.000 0.829 250 D CB -0.102 40.694 40.800 -0.007 0.000 0.961 250 D HN 0.306 nan 8.370 nan 0.000 0.460 251 S N -1.159 114.540 115.700 -0.001 0.000 2.387 251 S HA 0.066 4.538 4.470 0.004 0.000 0.226 251 S C 1.854 176.463 174.600 0.014 0.000 1.026 251 S CA 1.618 59.821 58.200 0.004 0.000 0.972 251 S CB 0.200 63.400 63.200 -0.001 0.000 0.814 251 S HN 0.365 nan 8.310 nan 0.000 0.477 252 G N 1.027 109.837 108.800 0.018 0.000 2.192 252 G HA2 -0.248 3.714 3.960 0.004 0.000 0.193 252 G HA3 -0.248 3.714 3.960 0.004 0.000 0.193 252 G C 0.751 175.678 174.900 0.045 0.000 0.999 252 G CA 0.615 45.738 45.100 0.039 0.000 0.659 252 G HN 0.637 nan 8.290 nan 0.000 0.503 253 K N 0.731 121.145 120.400 0.023 0.000 2.103 253 K HA 0.136 4.458 4.320 0.004 0.000 0.207 253 K C 1.014 177.638 176.600 0.039 0.000 1.048 253 K CA 1.159 57.459 56.287 0.022 0.000 0.930 253 K CB -0.208 32.294 32.500 0.003 0.000 0.716 253 K HN 0.515 nan 8.250 nan 0.000 0.444 254 I N 1.495 122.084 120.570 0.033 0.000 2.331 254 I HA 0.088 4.260 4.170 0.004 0.000 0.292 254 I C 0.592 176.780 176.117 0.119 0.000 0.998 254 I CA -0.614 60.720 61.300 0.056 0.000 1.267 254 I CB 1.119 39.114 38.000 -0.008 0.000 1.386 254 I HN 0.038 nan 8.210 nan 0.000 0.476 255 F N 5.607 125.560 119.950 0.005 0.000 2.098 255 F HA 0.232 4.762 4.527 0.005 0.000 0.294 255 F C 1.146 176.963 175.800 0.028 0.000 1.107 255 F CA 0.816 58.824 58.000 0.013 0.000 1.234 255 F CB -0.019 38.987 39.000 0.010 0.000 1.002 255 F HN 0.364 nan 8.300 nan 0.000 0.472 256 G N -1.506 107.264 108.800 -0.051 0.000 2.677 256 G HA2 0.442 4.405 3.960 0.004 0.000 0.291 256 G HA3 0.442 4.405 3.960 0.004 0.000 0.291 256 G C -2.298 172.667 174.900 0.109 0.000 1.435 256 G CA -0.455 44.582 45.100 -0.105 0.000 0.826 256 G HN 0.067 nan 8.290 nan 0.000 0.491 257 F N 0.677 120.574 119.950 -0.088 0.000 2.588 257 F HA 0.823 5.352 4.527 0.005 0.000 0.314 257 F C -1.314 174.452 175.800 -0.056 0.000 1.069 257 F CA -1.803 56.162 58.000 -0.058 0.000 0.931 257 F CB 2.347 41.313 39.000 -0.056 0.000 1.260 257 F HN 0.429 nan 8.300 nan 0.000 0.465 258 V N 6.571 126.272 119.914 -0.355 0.000 2.577 258 V HA 0.512 4.634 4.120 0.004 0.000 0.303 258 V C -0.826 174.938 176.094 -0.550 0.000 1.042 258 V CA -0.638 61.432 62.300 -0.383 0.000 0.872 258 V CB 1.908 33.625 31.823 -0.178 0.000 0.998 258 V HN 0.864 nan 8.190 nan 0.000 0.423 259 M N 3.765 123.069 119.600 -0.493 0.000 2.259 259 M HA 0.497 4.980 4.480 0.004 0.000 0.304 259 M C -0.414 175.849 176.300 -0.062 0.000 1.019 259 M CA -0.293 54.806 55.300 -0.335 0.000 0.922 259 M CB 1.835 34.138 32.600 -0.495 0.000 1.600 259 M HN 0.704 nan 8.290 nan 0.000 0.433 260 D N 1.721 122.156 120.400 0.058 0.000 2.474 260 D HA 0.230 4.872 4.640 0.004 0.000 0.213 260 D C -0.849 175.685 176.300 0.389 0.000 1.120 260 D CA 0.526 54.609 54.000 0.138 0.000 0.836 260 D CB 0.955 41.802 40.800 0.079 0.000 1.019 260 D HN 0.606 nan 8.370 nan 0.000 0.507 261 T N -0.141 114.641 114.554 0.381 0.000 2.861 261 T HA 0.359 4.711 4.350 0.004 0.000 0.287 261 T C -1.638 173.271 174.700 0.348 0.000 1.003 261 T CA -0.564 61.813 62.100 0.462 0.000 0.977 261 T CB 1.709 70.806 68.868 0.381 0.000 0.996 261 T HN -0.052 nan 8.240 nan 0.000 0.448 262 Y N 2.283 122.602 120.300 0.032 0.000 2.421 262 Y HA 0.330 4.882 4.550 0.003 0.000 0.339 262 Y C 1.101 176.880 175.900 -0.203 0.000 0.996 262 Y CA -2.122 55.909 58.100 -0.116 0.000 1.046 262 Y CB 1.681 39.942 38.460 -0.331 0.000 1.226 262 Y HN 0.821 nan 8.280 nan 0.000 0.445 263 E N 1.112 121.176 120.200 -0.226 0.000 2.072 263 E HA -0.137 4.215 4.350 0.004 0.000 0.191 263 E C -0.204 176.034 176.600 -0.603 0.000 0.985 263 E CA 1.790 57.990 56.400 -0.333 0.000 0.801 263 E CB 0.021 29.621 29.700 -0.167 0.000 0.750 263 E HN 0.592 nan 8.360 nan 0.000 0.452 264 D N 1.167 120.854 120.400 -1.188 0.000 2.690 264 D HA -0.008 4.635 4.640 0.004 0.000 0.236 264 D C 0.945 176.732 176.300 -0.856 0.000 1.218 264 D CA 0.148 53.604 54.000 -0.907 0.000 0.829 264 D CB 0.242 40.632 40.800 -0.682 0.000 1.009 264 D HN 0.514 nan 8.370 nan 0.000 0.482 265 E N -0.637 119.102 120.200 -0.768 0.000 2.140 265 E HA -0.052 4.301 4.350 0.004 0.000 0.191 265 E C 0.740 177.133 176.600 -0.344 0.000 0.973 265 E CA 0.073 56.071 56.400 -0.669 0.000 0.829 265 E CB 0.234 29.226 29.700 -1.180 0.000 0.781 265 E HN 0.042 nan 8.360 nan 0.000 0.466 266 V N 1.298 121.062 119.914 -0.249 0.000 2.599 266 V HA 0.230 4.352 4.120 0.004 0.000 0.300 266 V C 1.134 177.202 176.094 -0.043 0.000 1.034 266 V CA 1.672 63.907 62.300 -0.107 0.000 1.115 266 V CB 0.369 32.137 31.823 -0.092 0.000 0.934 266 V HN 0.718 nan 8.190 nan 0.000 0.485 267 G N 4.474 113.304 108.800 0.050 0.000 2.490 267 G HA2 -0.264 3.699 3.960 0.004 0.000 0.214 267 G HA3 -0.264 3.699 3.960 0.004 0.000 0.214 267 G C 0.643 175.717 174.900 0.291 0.000 1.151 267 G CA 0.400 45.573 45.100 0.122 0.000 0.684 267 G HN 0.910 nan 8.290 nan 0.000 0.518 268 V N 1.902 121.969 119.914 0.254 0.000 2.300 268 V HA 0.353 4.476 4.120 0.004 0.000 0.241 268 V C 1.714 178.268 176.094 0.767 0.000 1.034 268 V CA 1.271 63.850 62.300 0.466 0.000 1.021 268 V CB -0.702 31.222 31.823 0.168 0.000 0.662 268 V HN 0.257 nan 8.190 nan 0.000 0.458 269 F N 1.466 121.617 119.950 0.335 0.000 2.628 269 F HA 0.100 4.630 4.527 0.005 0.000 0.346 269 F C 1.606 177.536 175.800 0.218 0.000 1.188 269 F CA 0.408 58.574 58.000 0.277 0.000 1.376 269 F CB -0.813 38.301 39.000 0.190 0.000 1.104 269 F HN 0.274 nan 8.300 nan 0.000 0.616 270 N N 0.045 118.915 118.700 0.284 0.000 2.753 270 N HA -0.231 4.511 4.740 0.004 0.000 0.251 270 N C -0.644 174.912 175.510 0.078 0.000 1.097 270 N CA 0.711 53.844 53.050 0.137 0.000 0.786 270 N CB -0.588 37.965 38.487 0.110 0.000 1.137 270 N HN 0.353 nan 8.380 nan 0.000 0.566 271 K N 0.948 121.420 120.400 0.120 0.000 2.270 271 K HA 0.327 4.650 4.320 0.004 0.000 0.255 271 K C -0.923 175.466 176.600 -0.351 0.000 0.936 271 K CA -0.653 55.496 56.287 -0.230 0.000 0.809 271 K CB 1.226 33.437 32.500 -0.483 0.000 1.131 271 K HN 0.089 nan 8.250 nan 0.000 0.427 272 D N 2.096 122.272 120.400 -0.373 0.000 2.402 272 D HA 0.096 4.738 4.640 0.004 0.000 0.235 272 D C -0.201 175.929 176.300 -0.284 0.000 1.226 272 D CA -0.134 53.738 54.000 -0.213 0.000 0.918 272 D CB 0.261 40.987 40.800 -0.123 0.000 1.043 272 D HN 0.438 nan 8.370 nan 0.000 0.506 273 W N 2.322 123.685 121.300 0.105 0.000 3.345 273 W HA 0.145 4.807 4.660 0.004 0.000 0.282 273 W C 0.823 177.398 176.519 0.094 0.000 1.302 273 W CA -0.624 56.811 57.345 0.150 0.000 1.724 273 W CB -0.103 29.560 29.460 0.337 0.000 1.104 273 W HN 0.389 nan 8.180 nan 0.000 0.694 274 E N 0.746 121.050 120.200 0.172 0.000 2.493 274 E HA 0.197 4.549 4.350 0.004 0.000 0.255 274 E C 1.375 178.034 176.600 0.098 0.000 0.999 274 E CA 1.017 57.483 56.400 0.110 0.000 0.934 274 E CB 0.142 29.872 29.700 0.050 0.000 0.940 274 E HN 0.350 nan 8.360 nan 0.000 0.473 275 G N 3.878 112.741 108.800 0.105 0.000 2.179 275 G HA2 -0.230 3.733 3.960 0.004 0.000 0.260 275 G HA3 -0.230 3.733 3.960 0.004 0.000 0.260 275 G C -0.018 174.949 174.900 0.112 0.000 0.977 275 G CA 0.436 45.588 45.100 0.086 0.000 0.641 275 G HN 0.477 nan 8.290 nan 0.000 0.533 276 K N 0.064 120.572 120.400 0.180 0.000 2.303 276 K HA 0.596 4.919 4.320 0.004 0.000 0.233 276 K C -0.077 176.676 176.600 0.255 0.000 1.046 276 K CA -0.989 55.429 56.287 0.218 0.000 0.895 276 K CB 0.885 33.560 32.500 0.293 0.000 1.220 276 K HN 0.123 nan 8.250 nan 0.000 0.470 277 E N 1.134 121.471 120.200 0.229 0.000 2.316 277 E HA 0.088 4.440 4.350 0.004 0.000 0.275 277 E C -0.884 175.829 176.600 0.188 0.000 1.029 277 E CA -0.273 56.232 56.400 0.174 0.000 0.871 277 E CB 0.393 30.152 29.700 0.099 0.000 1.022 277 E HN 0.266 nan 8.360 nan 0.000 0.418 278 F N 6.394 126.333 119.950 -0.018 0.000 2.471 278 F HA 0.182 4.711 4.527 0.004 0.000 0.365 278 F C -1.425 174.212 175.800 -0.272 0.000 1.095 278 F CA -2.130 55.764 58.000 -0.177 0.000 1.174 278 F CB 0.748 39.673 39.000 -0.125 0.000 1.105 278 F HN 0.377 nan 8.300 nan 0.000 0.535 279 P HA -0.152 nan 4.420 nan 0.000 0.217 279 P C -0.438 176.383 177.300 -0.798 0.000 1.148 279 P CA 1.324 63.846 63.100 -0.965 0.000 0.828 279 P CB 0.158 31.083 31.700 -1.292 0.000 0.783 280 D N -0.851 118.906 120.400 -1.072 0.000 2.542 280 D HA 0.062 4.705 4.640 0.004 0.000 0.252 280 D C 0.621 176.784 176.300 -0.228 0.000 1.222 280 D CA -0.500 53.195 54.000 -0.508 0.000 0.895 280 D CB 1.151 41.737 40.800 -0.357 0.000 1.207 280 D HN -0.292 nan 8.370 nan 0.000 0.558 281 K N 3.626 123.983 120.400 -0.071 0.000 2.228 281 K HA -0.050 4.273 4.320 0.004 0.000 0.202 281 K C 1.694 178.340 176.600 0.076 0.000 1.051 281 K CA 0.623 56.939 56.287 0.048 0.000 0.960 281 K CB 0.359 32.875 32.500 0.026 0.000 0.743 281 K HN 0.522 nan 8.250 nan 0.000 0.458 282 R N 0.327 120.868 120.500 0.068 0.000 2.057 282 R HA -0.071 4.271 4.340 0.004 0.000 0.229 282 R C 2.375 178.712 176.300 0.061 0.000 1.136 282 R CA 0.906 57.047 56.100 0.068 0.000 0.952 282 R CB -1.167 29.181 30.300 0.079 0.000 0.848 282 R HN -0.007 nan 8.270 nan 0.000 0.430 283 L N 1.657 122.920 121.223 0.067 0.000 2.030 283 L HA -0.300 4.043 4.340 0.004 0.000 0.222 283 L C 2.424 179.367 176.870 0.122 0.000 1.082 283 L CA 2.304 57.141 54.840 -0.005 0.000 0.785 283 L CB -0.959 41.174 42.059 0.123 0.000 0.895 283 L HN 0.393 nan 8.230 nan 0.000 0.439 284 A N -1.042 121.947 122.820 0.282 0.000 1.854 284 A HA -0.236 4.087 4.320 0.004 0.000 0.214 284 A C 2.088 179.699 177.584 0.044 0.000 1.192 284 A CA 1.557 53.679 52.037 0.143 0.000 0.611 284 A CB -1.130 17.976 19.000 0.176 0.000 0.832 284 A HN 0.620 nan 8.150 nan 0.000 0.442 285 D N -0.083 120.351 120.400 0.057 0.000 2.172 285 D HA -0.198 4.444 4.640 0.004 0.000 0.196 285 D C 1.750 178.057 176.300 0.012 0.000 0.999 285 D CA 1.627 55.643 54.000 0.027 0.000 0.856 285 D CB -0.229 40.591 40.800 0.034 0.000 0.934 285 D HN 0.433 nan 8.370 nan 0.000 0.453 286 L N -0.082 121.149 121.223 0.014 0.000 1.988 286 L HA -0.114 4.228 4.340 0.004 0.000 0.207 286 L C 2.691 179.545 176.870 -0.026 0.000 1.071 286 L CA 0.871 55.715 54.840 0.006 0.000 0.744 286 L CB -0.453 41.607 42.059 0.002 0.000 0.893 286 L HN 0.168 nan 8.230 nan 0.000 0.433 287 I N 0.394 120.938 120.570 -0.043 0.000 2.181 287 I HA -0.375 3.798 4.170 0.004 0.000 0.247 287 I C 1.248 177.326 176.117 -0.065 0.000 1.081 287 I CA 1.681 62.939 61.300 -0.070 0.000 1.340 287 I CB -0.445 37.495 38.000 -0.100 0.000 1.036 287 I HN 0.349 nan 8.210 nan 0.000 0.417 288 D N 0.053 120.421 120.400 -0.052 0.000 2.328 288 D HA 0.031 4.673 4.640 0.004 0.000 0.221 288 D C 0.485 176.765 176.300 -0.033 0.000 1.072 288 D CA 0.147 54.120 54.000 -0.045 0.000 0.850 288 D CB 0.036 40.811 40.800 -0.041 0.000 0.922 288 D HN 0.016 nan 8.370 nan 0.000 0.516 289 R N 1.544 122.027 120.500 -0.028 0.000 2.370 289 R HA 0.075 4.417 4.340 0.004 0.000 0.309 289 R C -1.480 174.796 176.300 -0.039 0.000 1.059 289 R CA -1.474 54.612 56.100 -0.022 0.000 0.981 289 R CB 0.295 30.592 30.300 -0.004 0.000 0.972 289 R HN 0.028 nan 8.270 nan 0.000 0.437 290 P HA -0.216 nan 4.420 nan 0.000 0.219 290 P C 0.451 177.705 177.300 -0.077 0.000 1.151 290 P CA 1.628 64.698 63.100 -0.050 0.000 0.850 290 P CB 0.247 31.922 31.700 -0.043 0.000 0.784 291 N N -2.192 116.453 118.700 -0.092 0.000 2.177 291 N HA 0.065 4.808 4.740 0.004 0.000 0.218 291 N C -0.078 175.366 175.510 -0.110 0.000 1.182 291 N CA -0.176 52.787 53.050 -0.146 0.000 0.882 291 N CB -0.160 38.188 38.487 -0.233 0.000 1.052 291 N HN -0.047 nan 8.380 nan 0.000 0.519 292 V N 0.837 120.709 119.914 -0.069 0.000 2.973 292 V HA 0.402 4.524 4.120 0.004 0.000 0.314 292 V C -0.454 175.572 176.094 -0.114 0.000 1.066 292 V CA -0.762 61.497 62.300 -0.070 0.000 1.021 292 V CB 1.740 33.549 31.823 -0.022 0.000 1.076 292 V HN 0.043 nan 8.190 nan 0.000 0.462 293 L N 3.100 124.226 121.223 -0.161 0.000 2.401 293 L HA 0.471 4.814 4.340 0.004 0.000 0.263 293 L C -0.327 176.453 176.870 -0.151 0.000 1.004 293 L CA -0.005 54.755 54.840 -0.132 0.000 0.881 293 L CB 1.387 43.377 42.059 -0.115 0.000 1.219 293 L HN 0.414 nan 8.230 nan 0.000 0.441 294 V N 1.524 121.364 119.914 -0.124 0.000 2.539 294 V HA 0.872 4.994 4.120 0.004 0.000 0.292 294 V C 0.380 176.418 176.094 -0.094 0.000 1.045 294 V CA -0.500 61.729 62.300 -0.119 0.000 0.945 294 V CB 1.629 33.388 31.823 -0.107 0.000 0.993 294 V HN 0.807 nan 8.190 nan 0.000 0.464 295 T N 1.697 116.193 114.554 -0.096 0.000 2.916 295 T HA 0.545 4.897 4.350 0.004 0.000 0.305 295 T C -3.174 171.377 174.700 -0.248 0.000 1.119 295 T CA -1.923 60.106 62.100 -0.119 0.000 1.008 295 T CB 2.251 71.105 68.868 -0.024 0.000 1.129 295 T HN 0.460 nan 8.240 nan 0.000 0.480 296 P HA 0.339 nan 4.420 nan 0.000 0.241 296 P C -0.324 176.902 177.300 -0.123 0.000 1.780 296 P CA -0.211 62.487 63.100 -0.670 0.000 1.111 296 P CB -0.796 30.571 31.700 -0.554 0.000 1.852 297 H N 0.458 119.532 119.070 0.007 0.000 2.499 297 H HA -0.180 4.378 4.556 0.003 0.000 0.321 297 H C 0.482 175.942 175.328 0.221 0.000 1.026 297 H CA 1.376 57.543 56.048 0.198 0.000 1.077 297 H CB -1.651 28.289 29.762 0.297 0.000 1.612 297 H HN 0.203 nan 8.280 nan 0.000 0.374 298 T N -0.472 114.094 114.554 0.020 0.000 3.043 298 T HA 0.423 4.775 4.350 0.004 0.000 0.272 298 T C 1.775 176.327 174.700 -0.247 0.000 0.990 298 T CA 0.486 62.531 62.100 -0.091 0.000 0.897 298 T CB 0.015 68.776 68.868 -0.179 0.000 1.111 298 T HN 0.613 nan 8.240 nan 0.000 0.529 299 A N 0.938 123.658 122.820 -0.167 0.000 2.076 299 A HA 0.027 4.349 4.320 0.004 0.000 0.220 299 A C 1.549 179.127 177.584 -0.009 0.000 1.160 299 A CA 1.377 53.331 52.037 -0.140 0.000 0.653 299 A CB -0.761 18.240 19.000 0.002 0.000 0.801 299 A HN 0.738 nan 8.150 nan 0.000 0.455 300 F N -3.837 116.069 119.950 -0.073 0.000 2.749 300 F HA 0.347 4.876 4.527 0.004 0.000 0.300 300 F C 0.535 176.352 175.800 0.028 0.000 1.103 300 F CA -1.157 56.833 58.000 -0.016 0.000 1.342 300 F CB -0.366 38.621 39.000 -0.022 0.000 1.098 300 F HN 0.125 nan 8.300 nan 0.000 0.586 301 Y N 3.224 122.727 120.300 -1.329 0.000 2.573 301 Y HA 0.439 4.990 4.550 0.002 0.000 0.346 301 Y C -0.448 175.173 175.900 -0.464 0.000 1.198 301 Y CA -0.657 56.798 58.100 -1.076 0.000 1.627 301 Y CB -0.677 37.206 38.460 -0.962 0.000 1.457 301 Y HN 0.071 nan 8.280 nan 0.000 0.483 302 T N 2.640 116.988 114.554 -0.343 0.000 2.896 302 T HA 0.169 4.521 4.350 0.004 0.000 0.297 302 T C 1.111 175.719 174.700 -0.153 0.000 1.108 302 T CA -0.356 61.599 62.100 -0.242 0.000 1.004 302 T CB 1.735 70.536 68.868 -0.112 0.000 1.159 302 T HN 0.459 nan 8.240 nan 0.000 0.499 303 T N 0.772 115.278 114.554 -0.081 0.000 2.737 303 T HA -0.168 4.184 4.350 0.004 0.000 0.269 303 T C 1.557 176.252 174.700 -0.009 0.000 1.040 303 T CA 1.824 63.950 62.100 0.045 0.000 1.142 303 T CB -0.383 68.549 68.868 0.106 0.000 0.861 303 T HN 0.691 nan 8.240 nan 0.000 0.456 304 H N 0.563 119.586 119.070 -0.079 0.000 2.333 304 H HA 0.163 4.721 4.556 0.004 0.000 0.302 304 H C 2.315 177.580 175.328 -0.106 0.000 1.075 304 H CA 1.241 57.245 56.048 -0.073 0.000 1.348 304 H CB -0.208 29.545 29.762 -0.015 0.000 1.393 304 H HN 0.343 nan 8.280 nan 0.000 0.509 305 A N 0.042 122.926 122.820 0.107 0.000 1.828 305 A HA -0.154 4.168 4.320 0.004 0.000 0.215 305 A C 2.507 180.060 177.584 -0.051 0.000 1.203 305 A CA 1.800 53.898 52.037 0.102 0.000 0.614 305 A CB -1.077 17.983 19.000 0.101 0.000 0.844 305 A HN 0.294 nan 8.150 nan 0.000 0.445 306 V N 1.057 120.880 119.914 -0.152 0.000 2.636 306 V HA -0.282 3.841 4.120 0.004 0.000 0.258 306 V C 2.625 178.390 176.094 -0.549 0.000 1.092 306 V CA 2.293 64.444 62.300 -0.248 0.000 1.110 306 V CB -1.160 30.576 31.823 -0.144 0.000 0.685 306 V HN 0.659 nan 8.190 nan 0.000 0.481 307 R N 0.395 120.463 120.500 -0.719 0.000 2.080 307 R HA -0.087 4.255 4.340 0.004 0.000 0.222 307 R C 2.043 178.134 176.300 -0.348 0.000 1.107 307 R CA 1.475 57.037 56.100 -0.896 0.000 0.980 307 R CB -0.237 29.632 30.300 -0.717 0.000 0.879 307 R HN 0.470 nan 8.270 nan 0.000 0.439 308 N N 0.866 119.463 118.700 -0.172 0.000 2.216 308 N HA -0.084 4.658 4.740 0.004 0.000 0.183 308 N C 1.865 177.376 175.510 0.003 0.000 1.017 308 N CA 1.260 54.289 53.050 -0.035 0.000 0.861 308 N CB -0.200 38.324 38.487 0.061 0.000 0.986 308 N HN 0.224 nan 8.380 nan 0.000 0.428 309 M N 0.035 119.641 119.600 0.011 0.000 2.110 309 M HA -0.213 4.270 4.480 0.004 0.000 0.257 309 M C 1.949 178.243 176.300 -0.011 0.000 1.071 309 M CA 1.570 56.891 55.300 0.036 0.000 1.096 309 M CB -0.365 32.197 32.600 -0.064 0.000 1.300 309 M HN -0.069 nan 8.290 nan 0.000 0.411 310 V N -0.652 119.214 119.914 -0.080 0.000 2.216 310 V HA -0.244 3.879 4.120 0.004 0.000 0.243 310 V C 2.255 178.285 176.094 -0.105 0.000 1.044 310 V CA 1.865 64.108 62.300 -0.095 0.000 0.995 310 V CB -0.819 30.861 31.823 -0.238 0.000 0.633 310 V HN 0.300 nan 8.190 nan 0.000 0.446 311 V N -0.161 119.671 119.914 -0.137 0.000 2.231 311 V HA -0.390 3.732 4.120 0.004 0.000 0.250 311 V C 2.497 178.657 176.094 0.108 0.000 1.058 311 V CA 2.572 64.881 62.300 0.016 0.000 1.022 311 V CB -0.778 31.080 31.823 0.058 0.000 0.640 311 V HN 0.526 nan 8.190 nan 0.000 0.445 312 K N -0.613 119.830 120.400 0.072 0.000 2.103 312 K HA -0.172 4.150 4.320 0.004 0.000 0.207 312 K C 2.215 178.873 176.600 0.097 0.000 1.048 312 K CA 1.404 57.743 56.287 0.087 0.000 0.930 312 K CB -0.367 32.168 32.500 0.058 0.000 0.716 312 K HN 0.535 nan 8.250 nan 0.000 0.444 313 A N 1.072 123.951 122.820 0.099 0.000 1.832 313 A HA -0.143 4.179 4.320 0.004 0.000 0.214 313 A C 1.893 179.549 177.584 0.119 0.000 1.200 313 A CA 1.282 53.382 52.037 0.105 0.000 0.610 313 A CB -0.830 18.244 19.000 0.122 0.000 0.842 313 A HN 0.158 nan 8.150 nan 0.000 0.444 314 F N 1.090 120.891 119.950 -0.248 0.000 2.091 314 F HA -0.230 4.299 4.527 0.003 0.000 0.299 314 F C 2.281 178.019 175.800 -0.103 0.000 1.103 314 F CA 1.162 58.915 58.000 -0.412 0.000 1.228 314 F CB -1.110 37.181 39.000 -1.181 0.000 0.984 314 F HN 0.214 nan 8.300 nan 0.000 0.477 315 N N 0.726 119.606 118.700 0.300 0.000 2.018 315 N HA -0.261 4.482 4.740 0.004 0.000 0.197 315 N C 1.668 177.284 175.510 0.176 0.000 1.071 315 N CA 1.655 54.893 53.050 0.313 0.000 0.887 315 N CB -1.232 37.414 38.487 0.264 0.000 1.077 315 N HN 0.112 nan 8.380 nan 0.000 0.469 316 N N 1.134 119.909 118.700 0.126 0.000 2.200 316 N HA -0.225 4.517 4.740 0.004 0.000 0.199 316 N C 1.357 176.900 175.510 0.056 0.000 0.987 316 N CA 1.295 54.392 53.050 0.079 0.000 0.908 316 N CB -0.753 37.768 38.487 0.056 0.000 1.035 316 N HN 0.439 nan 8.380 nan 0.000 0.481 317 N N 0.188 118.910 118.700 0.036 0.000 2.135 317 N HA -0.014 4.728 4.740 0.004 0.000 0.186 317 N C 1.856 177.381 175.510 0.024 0.000 1.027 317 N CA 0.599 53.647 53.050 -0.003 0.000 0.849 317 N CB -0.332 38.104 38.487 -0.085 0.000 1.002 317 N HN 0.232 nan 8.380 nan 0.000 0.425 318 L N 0.754 122.016 121.223 0.065 0.000 2.079 318 L HA -0.139 4.204 4.340 0.004 0.000 0.210 318 L C 2.049 178.973 176.870 0.089 0.000 1.081 318 L CA 1.361 56.263 54.840 0.103 0.000 0.752 318 L CB -0.223 41.945 42.059 0.181 0.000 0.896 318 L HN 0.219 nan 8.230 nan 0.000 0.433 319 K N -0.909 119.544 120.400 0.088 0.000 2.360 319 K HA -0.180 4.142 4.320 0.004 0.000 0.201 319 K C 1.823 178.451 176.600 0.047 0.000 1.046 319 K CA 0.784 57.112 56.287 0.069 0.000 0.945 319 K CB 0.043 32.583 32.500 0.067 0.000 0.750 319 K HN 0.204 nan 8.250 nan 0.000 0.464 320 L N 0.697 121.944 121.223 0.039 0.000 2.084 320 L HA -0.043 4.300 4.340 0.004 0.000 0.202 320 L C 2.022 178.903 176.870 0.018 0.000 1.074 320 L CA 1.296 56.150 54.840 0.023 0.000 0.757 320 L CB -0.417 41.651 42.059 0.015 0.000 0.918 320 L HN 0.097 nan 8.230 nan 0.000 0.444 321 I N -0.412 120.172 120.570 0.023 0.000 2.163 321 I HA -0.348 3.824 4.170 0.004 0.000 0.243 321 I C 2.124 178.259 176.117 0.031 0.000 1.085 321 I CA 1.274 62.588 61.300 0.024 0.000 1.347 321 I CB -0.164 37.859 38.000 0.038 0.000 1.044 321 I HN 0.367 nan 8.210 nan 0.000 0.408 322 N N 0.733 119.460 118.700 0.045 0.000 2.142 322 N HA -0.067 4.675 4.740 0.004 0.000 0.186 322 N C 0.697 176.227 175.510 0.033 0.000 1.023 322 N CA 1.445 54.523 53.050 0.047 0.000 0.852 322 N CB -0.099 38.426 38.487 0.062 0.000 0.998 322 N HN 0.438 nan 8.380 nan 0.000 0.424 323 G N 0.521 109.339 108.800 0.030 0.000 2.956 323 G HA2 -0.154 3.808 3.960 0.004 0.000 0.263 323 G HA3 -0.154 3.808 3.960 0.004 0.000 0.263 323 G C -0.667 174.248 174.900 0.025 0.000 1.090 323 G CA -0.112 45.001 45.100 0.022 0.000 1.185 323 G HN 0.380 nan 8.290 nan 0.000 0.566 324 E N -0.463 119.755 120.200 0.029 0.000 2.450 324 E HA 0.599 4.951 4.350 0.004 0.000 0.272 324 E C -0.235 176.382 176.600 0.028 0.000 0.967 324 E CA -1.104 55.315 56.400 0.030 0.000 0.818 324 E CB 1.526 31.250 29.700 0.040 0.000 1.401 324 E HN 0.155 nan 8.360 nan 0.000 0.450 325 K N 2.408 122.824 120.400 0.027 0.000 2.268 325 K HA 0.326 4.648 4.320 0.004 0.000 0.276 325 K C -2.407 174.211 176.600 0.031 0.000 1.080 325 K CA -1.825 54.477 56.287 0.025 0.000 0.910 325 K CB 0.691 33.203 32.500 0.020 0.000 1.163 325 K HN 0.191 nan 8.250 nan 0.000 0.465 326 P HA 0.257 nan 4.420 nan 0.000 0.304 326 P C -1.121 176.198 177.300 0.031 0.000 1.310 326 P CA -0.613 62.510 63.100 0.038 0.000 0.796 326 P CB 1.015 32.740 31.700 0.041 0.000 1.297 327 D N -0.259 120.161 120.400 0.034 0.000 2.280 327 D HA 0.264 4.906 4.640 0.004 0.000 0.243 327 D C -0.209 176.101 176.300 0.017 0.000 1.129 327 D CA 0.402 54.417 54.000 0.025 0.000 0.848 327 D CB 0.182 41.000 40.800 0.030 0.000 1.107 327 D HN 0.339 nan 8.370 nan 0.000 0.471 328 S N 1.215 116.920 115.700 0.009 0.000 3.777 328 S HA -0.095 4.378 4.470 0.004 0.000 0.296 328 S C -2.493 172.110 174.600 0.005 0.000 1.173 328 S CA -0.755 57.447 58.200 0.002 0.000 0.824 328 S CB -1.279 61.919 63.200 -0.004 0.000 0.932 328 S HN 0.458 nan 8.310 nan 0.000 0.571 329 P HA 0.205 nan 4.420 nan 0.000 0.261 329 P C -0.118 177.187 177.300 0.008 0.000 1.183 329 P CA 0.160 63.266 63.100 0.011 0.000 0.761 329 P CB 0.374 32.081 31.700 0.012 0.000 0.785 330 V N 3.581 123.499 119.914 0.008 0.000 2.389 330 V HA 0.363 4.486 4.120 0.004 0.000 0.264 330 V C 0.942 177.041 176.094 0.010 0.000 1.049 330 V CA -0.663 61.641 62.300 0.006 0.000 0.932 330 V CB 0.216 32.039 31.823 0.001 0.000 1.011 330 V HN 0.638 nan 8.190 nan 0.000 0.475 331 A N 5.309 128.135 122.820 0.009 0.000 2.366 331 A HA 0.512 4.835 4.320 0.004 0.000 0.272 331 A C 0.184 177.774 177.584 0.010 0.000 1.135 331 A CA -0.499 51.545 52.037 0.011 0.000 0.804 331 A CB 0.371 19.376 19.000 0.009 0.000 1.064 331 A HN 0.993 nan 8.150 nan 0.000 0.499 332 L N 3.218 124.448 121.223 0.012 0.000 2.737 332 L HA -0.007 4.336 4.340 0.004 0.000 0.288 332 L C 0.387 177.262 176.870 0.008 0.000 1.185 332 L CA 0.035 54.880 54.840 0.009 0.000 1.127 332 L CB -0.723 41.343 42.059 0.012 0.000 1.432 332 L HN 0.842 nan 8.230 nan 0.000 0.449 333 N N 3.357 122.061 118.700 0.008 0.000 2.767 333 N HA 0.022 4.764 4.740 0.004 0.000 0.238 333 N C 1.373 176.886 175.510 0.006 0.000 1.083 333 N CA -0.704 52.352 53.050 0.009 0.000 0.964 333 N CB 0.640 39.135 38.487 0.014 0.000 1.252 333 N HN 0.451 nan 8.380 nan 0.000 0.512 334 K N 2.799 123.200 120.400 0.001 0.000 2.108 334 K HA -0.336 3.987 4.320 0.004 0.000 0.219 334 K C 0.013 176.604 176.600 -0.016 0.000 1.054 334 K CA 1.749 58.031 56.287 -0.008 0.000 0.945 334 K CB -1.294 31.201 32.500 -0.008 0.000 0.728 334 K HN 0.649 nan 8.250 nan 0.000 0.462 335 N N 1.656 120.354 118.700 -0.003 0.000 2.434 335 N HA 0.013 4.755 4.740 0.004 0.000 0.273 335 N C -0.961 174.558 175.510 0.015 0.000 1.210 335 N CA -0.090 52.961 53.050 0.001 0.000 0.992 335 N CB 0.236 38.744 38.487 0.035 0.000 1.355 335 N HN 0.069 nan 8.380 nan 0.000 0.495 336 K N 3.563 123.937 120.400 -0.043 0.000 2.155 336 K HA 0.284 4.606 4.320 0.004 0.000 0.240 336 K C -1.264 175.338 176.600 0.005 0.000 1.193 336 K CA 0.153 56.425 56.287 -0.025 0.000 1.104 336 K CB -0.250 32.209 32.500 -0.068 0.000 1.558 336 K HN 0.344 nan 8.250 nan 0.000 0.313 337 F N 0.000 119.952 119.950 0.003 0.000 2.286 337 F HA 0.000 4.529 4.527 0.003 0.000 0.279 337 F CA 0.000 58.001 58.000 0.002 0.000 1.383 337 F CB 0.000 38.999 39.000 -0.001 0.000 1.145 337 F HN 0.000 nan 8.300 nan 0.000 0.574