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 3e8c_1_C DATA FIRST_RESID 7 DATA SEQUENCE KKGXEQESVK EFLAKAKEDF LKKWENPAQN TAHLDQFERI KTLGTGSFGR DATA SEQUENCE VMLVKHMETG NHYAMKILDK QKVVKLKQIE HTLNEKRILQ AVNFPFLVKL DATA SEQUENCE EFSFKDNSNL YMVMEYVPGG EMFSHLRRIG RFSEPHARFY AAQIVLTFEY DATA SEQUENCE LHSLDLIYRD LKPENLLIDQ QGYIQVTDFG FAKRVKGRTW XLCGTPEYLA DATA SEQUENCE PEIILSKGYN KAVDWWALGV LIYEMAAGYP PFFADQPIQI YEKIVSGKVR DATA SEQUENCE FPSHFSSDLK DLLRNLLQVD LTKRFGNLKN GVNDIKNHKW FATTDWIAIY DATA SEQUENCE QRKVEAPFIP KFKGPGDTSN FDDYEEEEIR VXINEKCGKE FSEF 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.613 176.600 0.022 0.000 0.988 7 K CA 0.000 56.303 56.287 0.026 0.000 0.838 7 K CB 0.000 32.515 32.500 0.024 0.000 1.064 8 K N 1.226 121.636 120.400 0.016 0.000 3.050 8 K HA 0.419 4.738 4.320 -0.001 0.000 0.185 8 K C -0.812 175.795 176.600 0.011 0.000 1.147 8 K CA 0.196 56.491 56.287 0.012 0.000 0.916 8 K CB 1.787 34.293 32.500 0.010 0.000 1.119 8 K HN 0.536 nan 8.250 nan 0.000 0.605 12 Q N -0.039 119.756 119.800 -0.008 0.000 2.302 12 Q HA 0.136 4.476 4.340 -0.001 0.000 0.202 12 Q C 1.907 177.907 176.000 -0.000 0.000 0.936 12 Q CA 1.268 57.062 55.803 -0.014 0.000 0.886 12 Q CB 0.364 29.088 28.738 -0.023 0.000 0.986 12 Q HN 0.457 nan 8.270 nan 0.000 0.487 13 E N 0.664 120.868 120.200 0.006 0.000 2.268 13 E HA -0.125 4.224 4.350 -0.001 0.000 0.195 13 E C 1.686 178.302 176.600 0.028 0.000 0.995 13 E CA 1.316 57.725 56.400 0.015 0.000 0.836 13 E CB -0.399 29.309 29.700 0.014 0.000 0.763 13 E HN 0.230 nan 8.360 nan 0.000 0.491 14 S N -0.800 114.916 115.700 0.026 0.000 2.439 14 S HA -0.035 4.434 4.470 -0.001 0.000 0.224 14 S C 2.173 176.811 174.600 0.062 0.000 1.029 14 S CA 1.089 59.313 58.200 0.041 0.000 0.946 14 S CB -0.090 63.123 63.200 0.022 0.000 0.797 14 S HN 0.378 nan 8.310 nan 0.000 0.504 15 V N 1.610 121.544 119.914 0.032 0.000 2.379 15 V HA -0.084 4.036 4.120 -0.001 0.000 0.245 15 V C 2.677 178.841 176.094 0.115 0.000 1.044 15 V CA 1.888 64.216 62.300 0.047 0.000 1.036 15 V CB -0.823 30.991 31.823 -0.015 0.000 0.664 15 V HN 0.509 nan 8.190 nan 0.000 0.453 16 K N -0.188 120.253 120.400 0.067 0.000 2.057 16 K HA -0.213 4.106 4.320 -0.001 0.000 0.207 16 K C 2.091 178.735 176.600 0.073 0.000 1.049 16 K CA 2.053 58.375 56.287 0.059 0.000 0.931 16 K CB -0.452 32.066 32.500 0.029 0.000 0.714 16 K HN 0.767 nan 8.250 nan 0.000 0.440 17 E N -1.153 119.095 120.200 0.080 0.000 2.106 17 E HA -0.106 4.244 4.350 -0.001 0.000 0.192 17 E C 1.879 178.539 176.600 0.101 0.000 0.984 17 E CA 1.520 57.965 56.400 0.075 0.000 0.806 17 E CB -0.283 29.459 29.700 0.070 0.000 0.750 17 E HN 0.551 nan 8.360 nan 0.000 0.458 18 F N 1.320 121.278 119.950 0.013 0.000 2.102 18 F HA -0.177 4.349 4.527 -0.001 0.000 0.298 18 F C 1.852 177.689 175.800 0.062 0.000 1.105 18 F CA 1.319 59.334 58.000 0.027 0.000 1.239 18 F CB -0.069 38.923 39.000 -0.014 0.000 0.991 18 F HN -0.087 nan 8.300 nan 0.000 0.474 19 L N -0.168 121.137 121.223 0.137 0.000 2.201 19 L HA -0.129 4.210 4.340 -0.001 0.000 0.212 19 L C 2.723 179.558 176.870 -0.057 0.000 1.105 19 L CA 0.868 55.732 54.840 0.040 0.000 0.775 19 L CB -1.031 41.101 42.059 0.120 0.000 0.913 19 L HN 0.288 nan 8.230 nan 0.000 0.440 20 A N -0.315 122.485 122.820 -0.032 0.000 1.898 20 A HA -0.146 4.174 4.320 -0.001 0.000 0.216 20 A C 2.321 179.875 177.584 -0.051 0.000 1.181 20 A CA 1.182 53.200 52.037 -0.031 0.000 0.620 20 A CB -0.204 18.793 19.000 -0.006 0.000 0.819 20 A HN 0.130 nan 8.150 nan 0.000 0.442 21 K N 0.003 120.350 120.400 -0.088 0.000 2.097 21 K HA -0.020 4.299 4.320 -0.001 0.000 0.205 21 K C 2.227 178.759 176.600 -0.113 0.000 1.050 21 K CA 1.259 57.489 56.287 -0.096 0.000 0.938 21 K CB -0.683 31.746 32.500 -0.117 0.000 0.718 21 K HN 0.445 nan 8.250 nan 0.000 0.442 22 A N 1.421 124.115 122.820 -0.209 0.000 1.933 22 A HA -0.180 4.140 4.320 -0.001 0.000 0.218 22 A C 2.197 179.791 177.584 0.017 0.000 1.175 22 A CA 1.684 53.661 52.037 -0.100 0.000 0.628 22 A CB -0.304 18.634 19.000 -0.104 0.000 0.814 22 A HN 0.260 nan 8.150 nan 0.000 0.444 23 K N -0.356 120.026 120.400 -0.030 0.000 2.057 23 K HA -0.134 4.185 4.320 -0.001 0.000 0.206 23 K C 1.954 178.616 176.600 0.104 0.000 1.050 23 K CA 1.367 57.668 56.287 0.024 0.000 0.935 23 K CB -0.146 32.336 32.500 -0.030 0.000 0.715 23 K HN 0.616 nan 8.250 nan 0.000 0.439 24 E N 0.577 120.807 120.200 0.050 0.000 2.058 24 E HA -0.211 4.138 4.350 -0.001 0.000 0.194 24 E C 1.662 178.304 176.600 0.069 0.000 0.997 24 E CA 1.580 58.010 56.400 0.049 0.000 0.801 24 E CB -0.025 29.688 29.700 0.022 0.000 0.746 24 E HN 0.347 nan 8.360 nan 0.000 0.450 25 D N 0.088 120.535 120.400 0.080 0.000 2.117 25 D HA -0.151 4.489 4.640 -0.001 0.000 0.197 25 D C 1.708 178.094 176.300 0.144 0.000 0.987 25 D CA 0.688 54.745 54.000 0.095 0.000 0.829 25 D CB -0.370 40.488 40.800 0.096 0.000 0.961 25 D HN 0.108 nan 8.370 nan 0.000 0.460 26 F N 1.498 121.475 119.950 0.045 0.000 2.102 26 F HA -0.117 4.409 4.527 -0.001 0.000 0.298 26 F C 2.102 177.961 175.800 0.099 0.000 1.105 26 F CA 1.154 59.190 58.000 0.060 0.000 1.239 26 F CB -0.365 38.617 39.000 -0.030 0.000 0.991 26 F HN -0.133 nan 8.300 nan 0.000 0.474 27 L N 0.192 121.393 121.223 -0.036 0.000 2.141 27 L HA -0.189 4.150 4.340 -0.001 0.000 0.209 27 L C 2.529 179.388 176.870 -0.019 0.000 1.094 27 L CA 0.981 55.773 54.840 -0.080 0.000 0.763 27 L CB -0.668 41.420 42.059 0.047 0.000 0.908 27 L HN 0.070 nan 8.230 nan 0.000 0.437 28 K N 0.703 121.102 120.400 -0.001 0.000 2.026 28 K HA -0.178 4.142 4.320 -0.001 0.000 0.208 28 K C 2.056 178.649 176.600 -0.012 0.000 1.048 28 K CA 1.453 57.743 56.287 0.005 0.000 0.929 28 K CB -0.179 32.330 32.500 0.016 0.000 0.713 28 K HN 0.345 nan 8.250 nan 0.000 0.439 29 K N -0.206 120.179 120.400 -0.024 0.000 2.155 29 K HA -0.103 4.216 4.320 -0.001 0.000 0.203 29 K C 1.915 178.485 176.600 -0.050 0.000 1.052 29 K CA 0.705 56.976 56.287 -0.026 0.000 0.948 29 K CB -0.099 32.407 32.500 0.011 0.000 0.728 29 K HN 0.311 nan 8.250 nan 0.000 0.448 30 W N 2.345 123.415 121.300 -0.383 0.000 2.358 30 W HA -0.192 4.467 4.660 -0.001 0.000 0.303 30 W C 1.626 178.019 176.519 -0.210 0.000 1.208 30 W CA 1.322 58.422 57.345 -0.410 0.000 1.274 30 W CB 0.230 29.247 29.460 -0.737 0.000 1.138 30 W HN 0.106 nan 8.180 nan 0.000 0.515 31 E N 0.819 120.996 120.200 -0.039 0.000 2.047 31 E HA -0.148 4.202 4.350 -0.001 0.000 0.191 31 E C -0.167 176.367 176.600 -0.110 0.000 0.987 31 E CA 1.130 57.486 56.400 -0.073 0.000 0.799 31 E CB -0.488 29.212 29.700 -0.001 0.000 0.752 31 E HN 0.338 nan 8.360 nan 0.000 0.449 32 N N 1.726 120.377 118.700 -0.082 0.000 2.976 32 N HA 0.202 4.941 4.740 -0.001 0.000 0.255 32 N C -2.549 172.914 175.510 -0.077 0.000 1.312 32 N CA -1.011 51.997 53.050 -0.071 0.000 0.897 32 N CB 1.577 40.041 38.487 -0.038 0.000 1.184 32 N HN 0.073 nan 8.380 nan 0.000 0.497 33 P HA 0.216 nan 4.420 nan 0.000 0.276 33 P C -0.789 176.468 177.300 -0.071 0.000 1.252 33 P CA -0.460 62.575 63.100 -0.107 0.000 0.802 33 P CB 0.973 32.572 31.700 -0.168 0.000 1.035 34 A N 1.761 124.546 122.820 -0.059 0.000 2.310 34 A HA 0.474 4.793 4.320 -0.001 0.000 0.299 34 A C -0.130 177.432 177.584 -0.037 0.000 1.147 34 A CA -0.320 51.699 52.037 -0.030 0.000 0.818 34 A CB 0.343 19.336 19.000 -0.013 0.000 1.096 34 A HN 0.575 nan 8.150 nan 0.000 0.495 35 Q N 0.522 120.324 119.800 0.004 0.000 2.421 35 Q HA 0.330 4.669 4.340 -0.001 0.000 0.280 35 Q C -0.916 175.144 176.000 0.100 0.000 1.085 35 Q CA -1.111 54.708 55.803 0.028 0.000 0.807 35 Q CB 1.676 30.428 28.738 0.023 0.000 1.405 35 Q HN 0.829 nan 8.270 nan 0.000 0.419 36 N N 0.912 119.716 118.700 0.174 0.000 2.678 36 N HA -0.185 4.554 4.740 -0.001 0.000 0.268 36 N C 0.255 175.880 175.510 0.192 0.000 1.010 36 N CA 1.215 54.405 53.050 0.234 0.000 0.784 36 N CB -0.483 38.108 38.487 0.173 0.000 0.905 36 N HN 0.704 nan 8.380 nan 0.000 0.552 37 T N -3.478 111.238 114.554 0.270 0.000 3.148 37 T HA 0.512 4.861 4.350 -0.001 0.000 0.253 37 T C 0.682 175.576 174.700 0.322 0.000 1.134 37 T CA 0.479 62.756 62.100 0.295 0.000 1.051 37 T CB 0.385 69.462 68.868 0.348 0.000 0.959 37 T HN 0.512 nan 8.240 nan 0.000 0.525 38 A N 1.303 124.249 122.820 0.209 0.000 2.515 38 A HA 0.692 5.011 4.320 -0.001 0.000 0.299 38 A C -1.383 175.899 177.584 -0.504 0.000 1.179 38 A CA -1.055 50.924 52.037 -0.096 0.000 0.656 38 A CB 0.917 19.824 19.000 -0.156 0.000 1.306 38 A HN 0.614 nan 8.150 nan 0.000 0.459 39 H N -1.044 117.498 119.070 -0.880 0.000 2.980 39 H HA 0.579 5.135 4.556 -0.001 0.000 0.367 39 H C 0.049 174.871 175.328 -0.843 0.000 1.206 39 H CA -0.673 54.720 56.048 -1.091 0.000 1.126 39 H CB 0.750 30.210 29.762 -0.505 0.000 1.838 39 H HN 0.773 nan 8.280 nan 0.000 0.552 40 L N 1.024 121.843 121.223 -0.672 0.000 2.083 40 L HA -0.133 4.207 4.340 -0.001 0.000 0.209 40 L C 1.517 178.231 176.870 -0.260 0.000 1.083 40 L CA 2.362 57.042 54.840 -0.266 0.000 0.752 40 L CB -0.791 41.134 42.059 -0.223 0.000 0.899 40 L HN 0.793 nan 8.230 nan 0.000 0.433 41 D N -1.472 118.630 120.400 -0.496 0.000 2.378 41 D HA -0.210 4.429 4.640 -0.001 0.000 0.227 41 D C 1.612 177.585 176.300 -0.544 0.000 1.012 41 D CA 0.546 54.281 54.000 -0.442 0.000 0.905 41 D CB -0.313 40.261 40.800 -0.376 0.000 0.895 41 D HN 0.564 nan 8.370 nan 0.000 0.532 42 Q N -0.790 118.548 119.800 -0.769 0.000 2.451 42 Q HA 0.114 4.454 4.340 -0.001 0.000 0.206 42 Q C -0.336 175.036 176.000 -1.047 0.000 0.947 42 Q CA 0.327 55.567 55.803 -0.938 0.000 0.937 42 Q CB 0.233 28.261 28.738 -1.184 0.000 1.025 42 Q HN 0.249 nan 8.270 nan 0.000 0.511 43 F N 0.235 119.984 119.950 -0.336 0.000 2.495 43 F HA 0.318 4.845 4.527 -0.001 0.000 0.327 43 F C 0.057 175.775 175.800 -0.138 0.000 1.103 43 F CA -1.093 56.795 58.000 -0.187 0.000 0.949 43 F CB 1.527 40.486 39.000 -0.069 0.000 1.142 43 F HN -0.225 nan 8.300 nan 0.000 0.457 44 E N 2.899 123.140 120.200 0.068 0.000 2.115 44 E HA 0.307 4.656 4.350 -0.001 0.000 0.282 44 E C -0.577 176.056 176.600 0.055 0.000 0.987 44 E CA -0.699 55.713 56.400 0.021 0.000 0.797 44 E CB 0.727 30.414 29.700 -0.022 0.000 1.086 44 E HN 0.511 nan 8.360 nan 0.000 0.397 45 R N 4.125 124.649 120.500 0.040 0.000 2.347 45 R HA 0.212 4.552 4.340 -0.001 0.000 0.304 45 R C 0.700 177.012 176.300 0.020 0.000 1.072 45 R CA 0.170 56.290 56.100 0.034 0.000 0.980 45 R CB 0.716 31.034 30.300 0.029 0.000 0.986 45 R HN 0.628 nan 8.270 nan 0.000 0.448 46 I N 1.208 121.786 120.570 0.014 0.000 3.136 46 I HA 0.116 4.285 4.170 -0.001 0.000 0.262 46 I C 0.436 176.554 176.117 0.002 0.000 1.132 46 I CA 0.324 61.630 61.300 0.011 0.000 1.450 46 I CB 0.406 38.417 38.000 0.019 0.000 1.315 46 I HN 0.401 nan 8.210 nan 0.000 0.460 47 K N 0.091 120.481 120.400 -0.016 0.000 2.598 47 K HA 0.245 4.564 4.320 -0.001 0.000 0.271 47 K C -1.233 175.351 176.600 -0.028 0.000 0.947 47 K CA -0.463 55.818 56.287 -0.009 0.000 0.854 47 K CB 1.906 34.403 32.500 -0.005 0.000 1.401 47 K HN -0.199 nan 8.250 nan 0.000 0.415 48 T N 4.139 118.697 114.554 0.007 0.000 2.814 48 T HA 0.203 4.553 4.350 -0.001 0.000 0.297 48 T C 1.194 175.896 174.700 0.002 0.000 0.956 48 T CA -0.076 62.011 62.100 -0.021 0.000 1.123 48 T CB 0.365 69.235 68.868 0.003 0.000 0.902 48 T HN 0.442 nan 8.240 nan 0.000 0.528 49 L N 2.372 123.523 121.223 -0.120 0.000 2.463 49 L HA 0.380 4.720 4.340 -0.001 0.000 0.219 49 L C 1.347 178.145 176.870 -0.120 0.000 1.088 49 L CA 0.007 54.762 54.840 -0.141 0.000 0.849 49 L CB 0.142 41.974 42.059 -0.378 0.000 1.012 49 L HN 0.748 nan 8.230 nan 0.000 0.468 50 G N -0.797 107.755 108.800 -0.414 0.000 2.601 50 G HA2 0.494 4.453 3.960 -0.001 0.000 0.291 50 G HA3 0.494 4.453 3.960 -0.001 0.000 0.291 50 G C -1.244 173.241 174.900 -0.691 0.000 1.456 50 G CA -0.111 44.590 45.100 -0.665 0.000 0.804 50 G HN -0.117 nan 8.290 nan 0.000 0.499 51 T N -2.225 111.936 114.554 -0.656 0.000 2.916 51 T HA 0.921 5.270 4.350 -0.001 0.000 0.292 51 T C 0.176 174.716 174.700 -0.267 0.000 1.064 51 T CA -0.121 61.743 62.100 -0.394 0.000 1.011 51 T CB 2.190 70.887 68.868 -0.284 0.000 1.152 51 T HN 1.886 nan 8.240 nan 0.000 0.510 52 G N -0.260 108.386 108.800 -0.256 0.000 2.687 52 G HA2 0.497 4.456 3.960 -0.001 0.000 0.291 52 G HA3 0.497 4.456 3.960 -0.001 0.000 0.291 52 G C 0.383 175.149 174.900 -0.223 0.000 1.420 52 G CA -0.356 44.572 45.100 -0.285 0.000 0.796 52 G HN 0.692 nan 8.290 nan 0.000 0.485 53 S N -0.652 114.947 115.700 -0.167 0.000 2.423 53 S HA -0.037 4.432 4.470 -0.001 0.000 0.231 53 S C 1.125 175.789 174.600 0.106 0.000 1.014 53 S CA 1.650 59.871 58.200 0.035 0.000 0.965 53 S CB -0.345 62.976 63.200 0.201 0.000 0.785 53 S HN 0.754 nan 8.310 nan 0.000 0.495 54 F N -0.494 119.444 119.950 -0.020 0.000 2.814 54 F HA 0.772 5.299 4.527 -0.001 0.000 0.326 54 F C 0.578 176.329 175.800 -0.082 0.000 1.159 54 F CA -0.566 57.411 58.000 -0.039 0.000 1.234 54 F CB 0.204 39.192 39.000 -0.021 0.000 1.016 54 F HN 0.186 nan 8.300 nan 0.000 0.510 55 G N 1.285 109.923 108.800 -0.270 0.000 2.367 55 G HA2 0.483 4.442 3.960 -0.001 0.000 0.272 55 G HA3 0.483 4.442 3.960 -0.001 0.000 0.272 55 G C -1.765 172.976 174.900 -0.265 0.000 1.271 55 G CA -0.722 44.232 45.100 -0.243 0.000 0.893 55 G HN 0.518 nan 8.290 nan 0.000 0.485 56 R N -1.800 118.558 120.500 -0.237 0.000 2.716 56 R HA 0.755 5.094 4.340 -0.001 0.000 0.271 56 R C -1.675 174.508 176.300 -0.194 0.000 1.028 56 R CA -0.977 54.987 56.100 -0.227 0.000 0.883 56 R CB 1.676 31.866 30.300 -0.184 0.000 1.250 56 R HN 0.615 nan 8.270 nan 0.000 0.465 57 V N 2.128 121.923 119.914 -0.198 0.000 2.483 57 V HA 0.548 4.667 4.120 -0.001 0.000 0.295 57 V C -0.119 175.891 176.094 -0.140 0.000 1.035 57 V CA -0.575 61.638 62.300 -0.145 0.000 0.896 57 V CB 1.554 33.303 31.823 -0.123 0.000 0.986 57 V HN 0.631 nan 8.190 nan 0.000 0.447 58 M N 4.262 123.801 119.600 -0.101 0.000 2.530 58 M HA 0.501 4.981 4.480 -0.001 0.000 0.307 58 M C -1.122 175.110 176.300 -0.112 0.000 1.161 58 M CA -0.901 54.342 55.300 -0.095 0.000 0.903 58 M CB 2.430 34.999 32.600 -0.052 0.000 1.711 58 M HN 0.498 nan 8.290 nan 0.000 0.451 59 L N 2.867 123.993 121.223 -0.161 0.000 2.367 59 L HA 0.552 4.892 4.340 -0.001 0.000 0.275 59 L C -1.076 175.749 176.870 -0.075 0.000 1.129 59 L CA 0.202 54.907 54.840 -0.226 0.000 0.839 59 L CB 0.850 42.705 42.059 -0.339 0.000 1.133 59 L HN 0.527 nan 8.230 nan 0.000 0.453 60 V N 5.048 124.958 119.914 -0.007 0.000 3.078 60 V HA 0.519 4.638 4.120 -0.001 0.000 0.311 60 V C -0.875 175.301 176.094 0.136 0.000 1.138 60 V CA -0.994 61.362 62.300 0.093 0.000 1.007 60 V CB 2.480 34.370 31.823 0.112 0.000 1.045 60 V HN 0.801 nan 8.190 nan 0.000 0.432 61 K N 1.949 122.419 120.400 0.117 0.000 2.450 61 K HA 0.438 4.757 4.320 -0.001 0.000 0.257 61 K C -0.941 175.743 176.600 0.139 0.000 0.953 61 K CA -0.699 55.573 56.287 -0.025 0.000 0.844 61 K CB 0.874 33.251 32.500 -0.205 0.000 1.103 61 K HN 0.891 nan 8.250 nan 0.000 0.429 62 H N 4.691 123.865 119.070 0.174 0.000 3.026 62 H HA 0.017 4.572 4.556 -0.001 0.000 0.289 62 H C 1.128 176.400 175.328 -0.093 0.000 1.022 62 H CA 0.596 56.683 56.048 0.064 0.000 1.477 62 H CB 0.599 30.549 29.762 0.313 0.000 1.510 62 H HN 0.655 nan 8.280 nan 0.000 0.535 63 M N 3.173 122.521 119.600 -0.420 0.000 2.156 63 M HA -0.129 4.351 4.480 -0.001 0.000 0.264 63 M C 2.000 178.206 176.300 -0.157 0.000 1.067 63 M CA 1.146 56.295 55.300 -0.252 0.000 1.131 63 M CB 0.039 32.466 32.600 -0.288 0.000 1.368 63 M HN 0.720 nan 8.290 nan 0.000 0.416 64 E N -0.258 119.830 120.200 -0.186 0.000 2.110 64 E HA -0.173 4.177 4.350 -0.001 0.000 0.193 64 E C 1.819 178.462 176.600 0.072 0.000 0.988 64 E CA 2.153 58.533 56.400 -0.033 0.000 0.804 64 E CB -1.089 28.604 29.700 -0.012 0.000 0.745 64 E HN 0.588 nan 8.360 nan 0.000 0.458 65 T N -3.567 111.111 114.554 0.207 0.000 3.040 65 T HA 0.378 4.727 4.350 -0.001 0.000 0.252 65 T C 1.662 176.408 174.700 0.077 0.000 1.064 65 T CA 0.919 63.108 62.100 0.148 0.000 1.110 65 T CB 0.335 69.302 68.868 0.166 0.000 0.921 65 T HN 0.382 nan 8.240 nan 0.000 0.480 66 G N 1.862 110.695 108.800 0.055 0.000 2.175 66 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.244 66 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.244 66 G C -0.107 174.725 174.900 -0.114 0.000 0.982 66 G CA -0.143 44.934 45.100 -0.037 0.000 0.641 66 G HN 0.629 nan 8.290 nan 0.000 0.527 67 N N 1.597 120.261 118.700 -0.061 0.000 2.483 67 N HA 0.240 4.980 4.740 -0.001 0.000 0.264 67 N C 0.129 175.413 175.510 -0.377 0.000 1.197 67 N CA 0.226 53.155 53.050 -0.201 0.000 0.927 67 N CB 0.212 38.540 38.487 -0.264 0.000 1.065 67 N HN 0.395 nan 8.380 nan 0.000 0.461 68 H N 1.883 120.805 119.070 -0.246 0.000 2.582 68 H HA 0.233 4.789 4.556 -0.001 0.000 0.345 68 H C -0.455 174.675 175.328 -0.329 0.000 1.104 68 H CA 0.459 56.399 56.048 -0.180 0.000 1.390 68 H CB 0.647 30.371 29.762 -0.064 0.000 1.461 68 H HN 0.459 nan 8.280 nan 0.000 0.551 69 Y N -0.709 119.731 120.300 0.232 0.000 2.615 69 Y HA 0.444 4.993 4.550 -0.001 0.000 0.341 69 Y C -0.058 175.892 175.900 0.083 0.000 1.089 69 Y CA -1.046 57.181 58.100 0.211 0.000 1.049 69 Y CB 1.348 39.949 38.460 0.234 0.000 1.296 69 Y HN 0.689 nan 8.280 nan 0.000 0.470 70 A N 2.423 125.430 122.820 0.311 0.000 2.310 70 A HA 0.744 5.064 4.320 -0.001 0.000 0.299 70 A C -0.762 176.871 177.584 0.082 0.000 1.147 70 A CA -0.594 51.531 52.037 0.146 0.000 0.818 70 A CB 0.586 19.707 19.000 0.200 0.000 1.096 70 A HN 0.776 nan 8.150 nan 0.000 0.495 71 M N 2.944 122.546 119.600 0.003 0.000 2.106 71 M HA 0.352 4.831 4.480 -0.001 0.000 0.288 71 M C -0.810 175.466 176.300 -0.041 0.000 0.941 71 M CA -0.369 54.907 55.300 -0.040 0.000 0.934 71 M CB 1.097 33.646 32.600 -0.084 0.000 1.551 71 M HN 0.717 nan 8.290 nan 0.000 0.437 72 K N 5.761 126.135 120.400 -0.043 0.000 2.297 72 K HA 0.487 4.807 4.320 -0.001 0.000 0.286 72 K C -1.373 175.153 176.600 -0.124 0.000 1.053 72 K CA -0.234 56.008 56.287 -0.075 0.000 0.940 72 K CB 0.666 33.140 32.500 -0.044 0.000 1.019 72 K HN 0.749 nan 8.250 nan 0.000 0.475 73 I N 6.165 126.631 120.570 -0.174 0.000 2.355 73 I HA 0.210 4.380 4.170 -0.001 0.000 0.288 73 I C -0.883 175.046 176.117 -0.313 0.000 0.999 73 I CA -1.028 60.088 61.300 -0.306 0.000 1.163 73 I CB 1.275 39.160 38.000 -0.192 0.000 1.316 73 I HN 0.335 nan 8.210 nan 0.000 0.454 74 L N 5.371 126.355 121.223 -0.398 0.000 2.305 74 L HA 0.362 4.702 4.340 -0.001 0.000 0.284 74 L C -0.153 176.531 176.870 -0.311 0.000 1.013 74 L CA -0.454 54.237 54.840 -0.249 0.000 0.819 74 L CB 1.237 43.192 42.059 -0.173 0.000 1.227 74 L HN 0.522 nan 8.230 nan 0.000 0.417 75 D N 3.062 123.365 120.400 -0.161 0.000 2.338 75 D HA 0.064 4.704 4.640 -0.001 0.000 0.255 75 D C 1.069 177.269 176.300 -0.166 0.000 1.237 75 D CA 0.118 54.027 54.000 -0.151 0.000 0.883 75 D CB 1.116 41.882 40.800 -0.057 0.000 1.087 75 D HN 0.442 nan 8.370 nan 0.000 0.485 76 K N 2.508 122.734 120.400 -0.289 0.000 2.063 76 K HA -0.202 4.117 4.320 -0.001 0.000 0.208 76 K C 1.854 178.451 176.600 -0.006 0.000 1.048 76 K CA 1.271 57.338 56.287 -0.366 0.000 0.928 76 K CB 0.120 32.371 32.500 -0.416 0.000 0.713 76 K HN 0.577 nan 8.250 nan 0.000 0.442 77 Q N 0.605 120.409 119.800 0.007 0.000 2.124 77 Q HA -0.157 4.183 4.340 -0.001 0.000 0.202 77 Q C 1.872 177.902 176.000 0.051 0.000 0.977 77 Q CA 1.403 57.236 55.803 0.050 0.000 0.850 77 Q CB -0.000 28.754 28.738 0.027 0.000 0.901 77 Q HN 0.264 nan 8.270 nan 0.000 0.429 78 K N -0.164 120.262 120.400 0.044 0.000 2.228 78 K HA -0.031 4.288 4.320 -0.001 0.000 0.202 78 K C 2.016 178.644 176.600 0.048 0.000 1.051 78 K CA 0.589 56.920 56.287 0.073 0.000 0.960 78 K CB 0.193 32.766 32.500 0.121 0.000 0.743 78 K HN -0.004 nan 8.250 nan 0.000 0.458 79 V N 0.958 120.881 119.914 0.016 0.000 2.358 79 V HA -0.211 3.908 4.120 -0.001 0.000 0.246 79 V C 2.169 178.261 176.094 -0.004 0.000 1.047 79 V CA 1.427 63.667 62.300 -0.100 0.000 1.035 79 V CB -0.140 31.680 31.823 -0.005 0.000 0.658 79 V HN 0.063 nan 8.190 nan 0.000 0.452 80 V N -0.257 119.722 119.914 0.109 0.000 2.307 80 V HA -0.275 3.844 4.120 -0.001 0.000 0.245 80 V C 2.397 178.490 176.094 -0.002 0.000 1.045 80 V CA 2.251 64.578 62.300 0.045 0.000 1.024 80 V CB -0.683 31.180 31.823 0.067 0.000 0.651 80 V HN 0.515 nan 8.190 nan 0.000 0.449 81 K N 0.024 120.432 120.400 0.013 0.000 2.044 81 K HA -0.153 4.166 4.320 -0.001 0.000 0.210 81 K C 1.812 178.412 176.600 -0.001 0.000 1.049 81 K CA 1.682 57.975 56.287 0.010 0.000 0.927 81 K CB -0.214 32.303 32.500 0.028 0.000 0.713 81 K HN 0.401 nan 8.250 nan 0.000 0.443 82 L N 1.011 122.225 121.223 -0.015 0.000 2.612 82 L HA 0.070 4.409 4.340 -0.001 0.000 0.230 82 L C -0.047 176.792 176.870 -0.053 0.000 1.140 82 L CA 0.178 55.008 54.840 -0.018 0.000 0.896 82 L CB -0.108 41.948 42.059 -0.004 0.000 1.065 82 L HN 0.201 nan 8.230 nan 0.000 0.447 83 K N 0.407 120.766 120.400 -0.068 0.000 3.162 83 K HA -0.196 4.124 4.320 -0.001 0.000 0.268 83 K C 0.135 176.663 176.600 -0.120 0.000 1.062 83 K CA 0.191 56.428 56.287 -0.084 0.000 0.769 83 K CB -1.173 31.291 32.500 -0.060 0.000 1.274 83 K HN 0.344 nan 8.250 nan 0.000 0.478 84 Q N -0.389 119.321 119.800 -0.151 0.000 2.172 84 Q HA 0.256 4.595 4.340 -0.001 0.000 0.217 84 Q C 1.626 177.595 176.000 -0.051 0.000 0.832 84 Q CA -0.050 55.670 55.803 -0.139 0.000 1.010 84 Q CB 0.314 28.823 28.738 -0.383 0.000 1.133 84 Q HN 0.493 nan 8.270 nan 0.000 0.489 85 I N 0.506 121.041 120.570 -0.058 0.000 2.099 85 I HA -0.313 3.857 4.170 -0.001 0.000 0.239 85 I C 2.407 178.537 176.117 0.023 0.000 1.066 85 I CA 1.555 62.842 61.300 -0.022 0.000 1.324 85 I CB -0.092 37.762 38.000 -0.243 0.000 1.037 85 I HN 0.300 nan 8.210 nan 0.000 0.401 86 E N 0.457 120.623 120.200 -0.056 0.000 2.085 86 E HA -0.266 4.083 4.350 -0.001 0.000 0.194 86 E C 2.133 178.818 176.600 0.141 0.000 0.994 86 E CA 1.542 57.942 56.400 -0.000 0.000 0.801 86 E CB -0.103 29.553 29.700 -0.073 0.000 0.743 86 E HN 0.592 nan 8.360 nan 0.000 0.453 87 H N -1.002 118.144 119.070 0.128 0.000 2.353 87 H HA -0.078 4.477 4.556 -0.001 0.000 0.300 87 H C 2.197 177.646 175.328 0.200 0.000 1.090 87 H CA 1.453 57.611 56.048 0.183 0.000 1.327 87 H CB 0.083 29.978 29.762 0.221 0.000 1.383 87 H HN 0.149 nan 8.280 nan 0.000 0.508 88 T N 0.896 115.640 114.554 0.316 0.000 2.788 88 T HA -0.116 4.234 4.350 -0.001 0.000 0.268 88 T C 2.121 177.043 174.700 0.370 0.000 1.044 88 T CA 0.901 63.194 62.100 0.322 0.000 1.139 88 T CB -0.174 68.871 68.868 0.295 0.000 0.867 88 T HN 0.203 nan 8.240 nan 0.000 0.454 89 L N 0.947 122.369 121.223 0.330 0.000 2.056 89 L HA -0.079 4.260 4.340 -0.001 0.000 0.207 89 L C 2.603 179.602 176.870 0.214 0.000 1.078 89 L CA 0.858 55.864 54.840 0.277 0.000 0.749 89 L CB -0.634 41.539 42.059 0.192 0.000 0.901 89 L HN 0.180 nan 8.230 nan 0.000 0.433 90 N N 0.263 119.113 118.700 0.249 0.000 2.043 90 N HA -0.260 4.479 4.740 -0.001 0.000 0.193 90 N C 1.738 177.441 175.510 0.321 0.000 1.037 90 N CA 1.586 54.812 53.050 0.294 0.000 0.851 90 N CB -0.294 38.390 38.487 0.329 0.000 1.027 90 N HN 0.405 nan 8.380 nan 0.000 0.422 91 E N 0.894 121.283 120.200 0.315 0.000 2.049 91 E HA -0.220 4.129 4.350 -0.001 0.000 0.198 91 E C 1.905 178.657 176.600 0.253 0.000 1.007 91 E CA 1.255 57.851 56.400 0.327 0.000 0.809 91 E CB 0.075 29.953 29.700 0.296 0.000 0.749 91 E HN 0.098 nan 8.360 nan 0.000 0.450 92 K N 0.789 121.298 120.400 0.182 0.000 2.025 92 K HA -0.163 4.156 4.320 -0.001 0.000 0.207 92 K C 2.340 178.949 176.600 0.016 0.000 1.049 92 K CA 1.285 57.590 56.287 0.029 0.000 0.933 92 K CB -0.266 32.118 32.500 -0.193 0.000 0.714 92 K HN 0.069 nan 8.250 nan 0.000 0.438 93 R N 0.394 120.921 120.500 0.044 0.000 2.096 93 R HA -0.040 4.299 4.340 -0.001 0.000 0.235 93 R C 2.417 178.872 176.300 0.258 0.000 1.127 93 R CA 1.175 57.283 56.100 0.012 0.000 0.968 93 R CB -0.157 30.054 30.300 -0.149 0.000 0.861 93 R HN 0.167 nan 8.270 nan 0.000 0.440 94 I N 0.528 121.359 120.570 0.434 0.000 2.202 94 I HA -0.284 3.885 4.170 -0.001 0.000 0.242 94 I C 2.209 178.548 176.117 0.371 0.000 1.091 94 I CA 1.026 62.678 61.300 0.588 0.000 1.368 94 I CB -0.188 38.175 38.000 0.604 0.000 1.058 94 I HN 0.193 nan 8.210 nan 0.000 0.410 95 L N 0.629 121.963 121.223 0.185 0.000 2.042 95 L HA -0.266 4.074 4.340 -0.001 0.000 0.210 95 L C 2.735 179.628 176.870 0.038 0.000 1.076 95 L CA 1.743 56.574 54.840 -0.016 0.000 0.749 95 L CB -0.602 41.412 42.059 -0.076 0.000 0.893 95 L HN 0.450 nan 8.230 nan 0.000 0.432 96 Q N -0.810 119.027 119.800 0.061 0.000 2.472 96 Q HA -0.039 4.301 4.340 -0.001 0.000 0.208 96 Q C 1.746 177.802 176.000 0.094 0.000 0.958 96 Q CA 1.009 56.835 55.803 0.038 0.000 0.932 96 Q CB 0.025 28.755 28.738 -0.013 0.000 1.007 96 Q HN 0.434 nan 8.270 nan 0.000 0.508 97 A N 1.239 124.179 122.820 0.200 0.000 2.115 97 A HA 0.242 4.561 4.320 -0.001 0.000 0.211 97 A C 1.098 178.938 177.584 0.426 0.000 1.169 97 A CA 0.312 52.503 52.037 0.258 0.000 0.787 97 A CB 0.168 19.308 19.000 0.234 0.000 0.858 97 A HN 0.281 nan 8.150 nan 0.000 0.474 98 V N -1.231 118.929 119.914 0.410 0.000 2.904 98 V HA 0.652 4.771 4.120 -0.001 0.000 0.305 98 V C -0.517 175.759 176.094 0.304 0.000 1.067 98 V CA -0.743 61.824 62.300 0.446 0.000 1.044 98 V CB 1.257 33.333 31.823 0.421 0.000 1.050 98 V HN 0.332 nan 8.190 nan 0.000 0.475 99 N N 1.750 120.651 118.700 0.336 0.000 2.599 99 N HA 0.549 5.288 4.740 -0.001 0.000 0.283 99 N C -1.812 173.693 175.510 -0.009 0.000 1.160 99 N CA -0.326 52.808 53.050 0.140 0.000 0.869 99 N CB 1.344 39.912 38.487 0.134 0.000 1.448 99 N HN 0.821 nan 8.380 nan 0.000 0.535 100 F N 3.921 123.705 119.950 -0.276 0.000 2.650 100 F HA 0.490 5.017 4.527 -0.001 0.000 0.310 100 F C -1.827 173.774 175.800 -0.332 0.000 1.112 100 F CA -1.638 56.119 58.000 -0.406 0.000 0.986 100 F CB 2.046 40.657 39.000 -0.649 0.000 1.285 100 F HN 0.279 nan 8.300 nan 0.000 0.440 101 P HA -0.145 nan 4.420 nan 0.000 0.216 101 P C 0.529 177.451 177.300 -0.629 0.000 1.150 101 P CA 1.680 64.185 63.100 -0.993 0.000 0.843 101 P CB -0.012 30.664 31.700 -1.707 0.000 0.787 102 F N -1.701 118.230 119.950 -0.032 0.000 2.668 102 F HA 0.273 4.800 4.527 -0.001 0.000 0.297 102 F C 0.718 176.608 175.800 0.150 0.000 1.124 102 F CA -0.452 57.607 58.000 0.098 0.000 1.353 102 F CB -0.719 38.380 39.000 0.164 0.000 0.992 102 F HN -0.209 nan 8.300 nan 0.000 0.524 103 L N 0.942 122.304 121.223 0.232 0.000 2.346 103 L HA 0.545 4.885 4.340 -0.001 0.000 0.276 103 L C -0.033 176.900 176.870 0.104 0.000 1.006 103 L CA -1.548 53.412 54.840 0.200 0.000 0.817 103 L CB 1.972 44.151 42.059 0.199 0.000 1.272 103 L HN -0.138 nan 8.230 nan 0.000 0.421 104 V N -0.000 119.976 119.914 0.103 0.000 2.655 104 V HA 0.193 4.313 4.120 -0.001 0.000 0.300 104 V C 0.092 176.187 176.094 0.003 0.000 1.044 104 V CA -0.477 61.867 62.300 0.072 0.000 1.095 104 V CB 0.144 32.032 31.823 0.108 0.000 0.952 104 V HN 0.705 nan 8.190 nan 0.000 0.485 105 K N 3.720 124.131 120.400 0.017 0.000 2.201 105 K HA 0.523 4.843 4.320 -0.001 0.000 0.278 105 K C -0.652 175.934 176.600 -0.024 0.000 1.027 105 K CA -0.833 55.445 56.287 -0.015 0.000 0.909 105 K CB 1.680 34.175 32.500 -0.009 0.000 1.062 105 K HN 0.722 nan 8.250 nan 0.000 0.465 106 L N 3.840 125.028 121.223 -0.059 0.000 2.313 106 L HA 0.049 4.388 4.340 -0.001 0.000 0.282 106 L C 0.848 177.636 176.870 -0.138 0.000 1.092 106 L CA 0.755 55.553 54.840 -0.069 0.000 0.831 106 L CB 0.503 42.525 42.059 -0.060 0.000 1.159 106 L HN 0.652 nan 8.230 nan 0.000 0.442 107 E N 4.506 124.574 120.200 -0.220 0.000 2.132 107 E HA 0.167 4.516 4.350 -0.001 0.000 0.193 107 E C -0.463 175.655 176.600 -0.804 0.000 0.951 107 E CA 0.906 56.979 56.400 -0.546 0.000 0.843 107 E CB 0.225 29.503 29.700 -0.702 0.000 0.807 107 E HN 0.516 nan 8.360 nan 0.000 0.467 108 F N -0.132 119.797 119.950 -0.035 0.000 2.626 108 F HA 0.378 4.904 4.527 -0.001 0.000 0.311 108 F C -0.191 175.664 175.800 0.093 0.000 1.088 108 F CA -1.092 56.964 58.000 0.093 0.000 0.949 108 F CB 1.981 41.138 39.000 0.261 0.000 1.322 108 F HN -0.269 nan 8.300 nan 0.000 0.461 109 S N 1.283 117.208 115.700 0.376 0.000 2.541 109 S HA 0.929 5.398 4.470 -0.001 0.000 0.271 109 S C -1.307 173.559 174.600 0.444 0.000 1.133 109 S CA -0.699 57.634 58.200 0.221 0.000 0.876 109 S CB 2.156 65.340 63.200 -0.027 0.000 1.105 109 S HN 0.920 nan 8.310 nan 0.000 0.470 110 F N -1.049 119.133 119.950 0.386 0.000 2.858 110 F HA 0.831 5.358 4.527 -0.001 0.000 0.319 110 F C -1.535 174.576 175.800 0.517 0.000 1.166 110 F CA -1.165 57.067 58.000 0.387 0.000 0.899 110 F CB 1.012 40.163 39.000 0.253 0.000 1.332 110 F HN 0.884 nan 8.300 nan 0.000 0.461 111 K N -0.149 120.609 120.400 0.598 0.000 2.512 111 K HA 0.750 5.069 4.320 -0.001 0.000 0.263 111 K C -2.188 174.647 176.600 0.392 0.000 0.966 111 K CA -0.721 55.790 56.287 0.374 0.000 0.851 111 K CB 2.965 35.547 32.500 0.137 0.000 1.395 111 K HN 0.807 nan 8.250 nan 0.000 0.440 112 D N -0.006 120.580 120.400 0.310 0.000 2.846 112 D HA 0.234 4.873 4.640 -0.001 0.000 0.273 112 D C 0.245 176.618 176.300 0.122 0.000 1.145 112 D CA -0.540 53.600 54.000 0.233 0.000 1.091 112 D CB -0.024 40.945 40.800 0.282 0.000 1.364 112 D HN 0.448 nan 8.370 nan 0.000 0.613 113 N N -0.631 118.130 118.700 0.101 0.000 2.104 113 N HA -0.097 4.642 4.740 -0.001 0.000 0.190 113 N C 1.426 176.953 175.510 0.027 0.000 1.024 113 N CA 1.514 54.600 53.050 0.061 0.000 0.853 113 N CB -0.271 38.250 38.487 0.057 0.000 1.008 113 N HN 0.328 nan 8.380 nan 0.000 0.424 114 S N -0.440 115.273 115.700 0.020 0.000 2.502 114 S HA 0.215 4.684 4.470 -0.001 0.000 0.228 114 S C 0.214 174.733 174.600 -0.135 0.000 1.061 114 S CA -0.129 58.053 58.200 -0.031 0.000 0.935 114 S CB 0.361 63.559 63.200 -0.005 0.000 0.809 114 S HN 0.292 nan 8.310 nan 0.000 0.510 115 N N 0.597 119.192 118.700 -0.174 0.000 2.312 115 N HA 0.488 5.227 4.740 -0.001 0.000 0.296 115 N C -1.368 173.778 175.510 -0.606 0.000 1.193 115 N CA -0.448 52.330 53.050 -0.453 0.000 0.773 115 N CB 1.458 39.553 38.487 -0.653 0.000 1.435 115 N HN 0.074 nan 8.380 nan 0.000 0.484 116 L N 0.956 121.680 121.223 -0.830 0.000 2.334 116 L HA 0.534 4.873 4.340 -0.001 0.000 0.275 116 L C -1.022 175.315 176.870 -0.888 0.000 1.036 116 L CA -0.729 53.580 54.840 -0.885 0.000 0.807 116 L CB 0.550 41.885 42.059 -1.207 0.000 1.231 116 L HN 0.415 nan 8.230 nan 0.000 0.438 117 Y N 1.924 121.989 120.300 -0.392 0.000 2.406 117 Y HA 0.587 5.137 4.550 -0.001 0.000 0.340 117 Y C -0.270 175.430 175.900 -0.332 0.000 0.975 117 Y CA -0.644 57.147 58.100 -0.515 0.000 1.056 117 Y CB 2.103 39.849 38.460 -1.190 0.000 1.210 117 Y HN 0.407 nan 8.280 nan 0.000 0.448 118 M N 4.222 123.788 119.600 -0.057 0.000 2.134 118 M HA 0.521 5.000 4.480 -0.001 0.000 0.310 118 M C -1.431 174.847 176.300 -0.038 0.000 0.966 118 M CA -0.838 54.462 55.300 -0.001 0.000 0.922 118 M CB 1.804 34.445 32.600 0.069 0.000 1.537 118 M HN 0.310 nan 8.290 nan 0.000 0.424 119 V N 5.497 125.397 119.914 -0.023 0.000 2.398 119 V HA 0.630 4.750 4.120 -0.001 0.000 0.286 119 V C 0.051 176.134 176.094 -0.018 0.000 1.026 119 V CA -0.490 61.783 62.300 -0.044 0.000 0.868 119 V CB 1.448 33.218 31.823 -0.088 0.000 0.982 119 V HN 0.959 nan 8.190 nan 0.000 0.443 120 M N 1.881 121.508 119.600 0.045 0.000 2.716 120 M HA 0.693 5.173 4.480 -0.001 0.000 0.278 120 M C -0.705 175.750 176.300 0.259 0.000 1.281 120 M CA -0.898 54.457 55.300 0.091 0.000 0.814 120 M CB 2.134 34.785 32.600 0.085 0.000 1.719 120 M HN 0.420 nan 8.290 nan 0.000 0.457 121 E N 1.412 121.756 120.200 0.239 0.000 2.465 121 E HA -0.010 4.340 4.350 -0.001 0.000 0.260 121 E C -1.643 175.154 176.600 0.328 0.000 0.980 121 E CA 0.366 56.946 56.400 0.299 0.000 0.927 121 E CB 0.407 30.218 29.700 0.185 0.000 0.934 121 E HN 0.443 nan 8.360 nan 0.000 0.459 122 Y N 3.258 123.686 120.300 0.213 0.000 2.313 122 Y HA 0.248 4.797 4.550 -0.001 0.000 0.332 122 Y C -0.638 175.373 175.900 0.185 0.000 1.071 122 Y CA -0.825 57.376 58.100 0.169 0.000 1.169 122 Y CB 0.789 39.334 38.460 0.141 0.000 1.192 122 Y HN 0.165 nan 8.280 nan 0.000 0.487 123 V N 9.906 129.625 119.914 -0.324 0.000 2.266 123 V HA 0.227 4.346 4.120 -0.001 0.000 0.271 123 V C -1.755 174.109 176.094 -0.383 0.000 1.032 123 V CA -1.299 60.867 62.300 -0.225 0.000 0.806 123 V CB 1.062 32.909 31.823 0.041 0.000 1.052 123 V HN 0.749 nan 8.190 nan 0.000 0.449 124 P HA -0.081 nan 4.420 nan 0.000 0.222 124 P C 1.649 179.016 177.300 0.111 0.000 1.147 124 P CA 1.214 64.186 63.100 -0.214 0.000 0.790 124 P CB 0.361 32.058 31.700 -0.004 0.000 0.780 125 G N -0.241 108.613 108.800 0.089 0.000 2.501 125 G HA2 0.097 4.056 3.960 -0.001 0.000 0.220 125 G HA3 0.097 4.056 3.960 -0.001 0.000 0.220 125 G C 0.938 175.923 174.900 0.141 0.000 1.114 125 G CA 0.676 45.863 45.100 0.144 0.000 0.757 125 G HN 0.662 nan 8.290 nan 0.000 0.559 126 G N -0.473 108.291 108.800 -0.060 0.000 2.693 126 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.226 126 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.226 126 G C -0.367 174.468 174.900 -0.109 0.000 1.354 126 G CA -0.208 44.590 45.100 -0.503 0.000 0.873 126 G HN 0.525 nan 8.290 nan 0.000 0.562 127 E N -0.160 119.938 120.200 -0.170 0.000 2.331 127 E HA 0.350 4.700 4.350 -0.001 0.000 0.272 127 E C 1.656 178.353 176.600 0.162 0.000 1.036 127 E CA -0.203 56.230 56.400 0.055 0.000 0.864 127 E CB 1.193 30.945 29.700 0.087 0.000 1.035 127 E HN 0.550 nan 8.360 nan 0.000 0.408 128 M N 3.346 123.077 119.600 0.218 0.000 2.144 128 M HA -0.226 4.254 4.480 -0.001 0.000 0.260 128 M C 1.759 178.212 176.300 0.256 0.000 1.067 128 M CA 1.680 57.143 55.300 0.271 0.000 1.095 128 M CB -0.147 32.527 32.600 0.124 0.000 1.365 128 M HN 0.731 nan 8.290 nan 0.000 0.406 129 F N 1.137 121.122 119.950 0.059 0.000 2.063 129 F HA -0.370 4.156 4.527 -0.001 0.000 0.298 129 F C 2.590 178.376 175.800 -0.023 0.000 1.105 129 F CA 2.694 60.704 58.000 0.016 0.000 1.215 129 F CB -0.664 38.343 39.000 0.012 0.000 0.972 129 F HN 0.406 nan 8.300 nan 0.000 0.483 130 S N -0.813 114.932 115.700 0.075 0.000 2.383 130 S HA -0.235 4.234 4.470 -0.001 0.000 0.227 130 S C 1.970 176.454 174.600 -0.193 0.000 1.026 130 S CA 1.356 59.491 58.200 -0.107 0.000 0.981 130 S CB -1.093 62.024 63.200 -0.139 0.000 0.818 130 S HN 0.572 nan 8.310 nan 0.000 0.472 131 H N 1.026 120.110 119.070 0.022 0.000 2.357 131 H HA 0.091 4.647 4.556 -0.001 0.000 0.301 131 H C 2.247 177.565 175.328 -0.016 0.000 1.082 131 H CA 1.441 57.501 56.048 0.019 0.000 1.342 131 H CB -0.587 29.211 29.762 0.060 0.000 1.389 131 H HN 0.361 nan 8.280 nan 0.000 0.511 132 L N 1.358 122.607 121.223 0.043 0.000 2.027 132 L HA -0.108 4.231 4.340 -0.001 0.000 0.206 132 L C 2.370 179.040 176.870 -0.334 0.000 1.074 132 L CA 1.447 56.084 54.840 -0.338 0.000 0.745 132 L CB -0.337 41.397 42.059 -0.542 0.000 0.898 132 L HN -0.054 nan 8.230 nan 0.000 0.433 133 R N -0.330 119.947 120.500 -0.372 0.000 2.096 133 R HA -0.151 4.189 4.340 -0.001 0.000 0.235 133 R C 2.401 178.587 176.300 -0.190 0.000 1.127 133 R CA 1.510 57.404 56.100 -0.344 0.000 0.968 133 R CB -0.686 29.332 30.300 -0.471 0.000 0.861 133 R HN 0.471 nan 8.270 nan 0.000 0.440 134 R N 0.573 120.994 120.500 -0.133 0.000 2.055 134 R HA 0.038 4.378 4.340 -0.001 0.000 0.226 134 R C 2.303 178.577 176.300 -0.045 0.000 1.135 134 R CA 1.006 57.069 56.100 -0.062 0.000 0.959 134 R CB -0.136 30.154 30.300 -0.016 0.000 0.854 134 R HN 0.092 nan 8.270 nan 0.000 0.431 135 I N -0.250 120.298 120.570 -0.036 0.000 2.676 135 I HA -0.034 4.135 4.170 -0.001 0.000 0.259 135 I C 1.709 177.793 176.117 -0.056 0.000 1.194 135 I CA 1.092 62.380 61.300 -0.022 0.000 1.473 135 I CB 0.028 38.040 38.000 0.020 0.000 1.096 135 I HN 0.652 nan 8.210 nan 0.000 0.443 136 G N 1.536 110.268 108.800 -0.114 0.000 3.922 136 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.208 136 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.208 136 G C 0.473 175.261 174.900 -0.188 0.000 1.491 136 G CA 0.069 45.096 45.100 -0.122 0.000 1.017 136 G HN 0.493 nan 8.290 nan 0.000 0.603 137 R N -0.801 119.588 120.500 -0.185 0.000 2.710 137 R HA 0.721 5.060 4.340 -0.001 0.000 0.270 137 R C -1.322 174.895 176.300 -0.138 0.000 1.021 137 R CA -1.003 54.938 56.100 -0.266 0.000 0.889 137 R CB 0.718 30.927 30.300 -0.152 0.000 1.243 137 R HN 0.256 nan 8.270 nan 0.000 0.464 138 F N 0.980 120.836 119.950 -0.158 0.000 2.397 138 F HA 0.400 4.927 4.527 -0.001 0.000 0.331 138 F C 1.034 176.768 175.800 -0.111 0.000 1.090 138 F CA -1.144 56.722 58.000 -0.224 0.000 1.065 138 F CB 1.682 40.440 39.000 -0.404 0.000 1.184 138 F HN 0.732 nan 8.300 nan 0.000 0.499 139 S N 0.671 116.457 115.700 0.144 0.000 2.589 139 S HA 0.086 4.556 4.470 -0.001 0.000 0.265 139 S C 0.909 175.558 174.600 0.082 0.000 1.342 139 S CA -0.486 57.755 58.200 0.068 0.000 1.005 139 S CB 0.620 63.840 63.200 0.033 0.000 0.909 139 S HN 0.692 nan 8.310 nan 0.000 0.555 140 E N 1.274 121.503 120.200 0.048 0.000 2.110 140 E HA -0.085 4.265 4.350 -0.001 0.000 0.193 140 E C -0.789 175.780 176.600 -0.051 0.000 0.988 140 E CA 1.246 57.703 56.400 0.096 0.000 0.804 140 E CB -1.239 28.545 29.700 0.140 0.000 0.745 140 E HN 0.609 nan 8.360 nan 0.000 0.458 141 P HA -0.166 nan 4.420 nan 0.000 0.217 141 P C 1.057 178.259 177.300 -0.163 0.000 1.150 141 P CA 1.291 64.258 63.100 -0.222 0.000 0.832 141 P CB -0.053 31.528 31.700 -0.197 0.000 0.787 142 H N -0.473 118.462 119.070 -0.224 0.000 2.326 142 H HA -0.041 4.515 4.556 -0.001 0.000 0.301 142 H C 1.917 177.075 175.328 -0.283 0.000 1.081 142 H CA 1.212 57.057 56.048 -0.339 0.000 1.334 142 H CB -0.157 29.406 29.762 -0.332 0.000 1.385 142 H HN -0.018 nan 8.280 nan 0.000 0.504 143 A N 1.093 123.994 122.820 0.134 0.000 1.933 143 A HA -0.192 4.127 4.320 -0.001 0.000 0.218 143 A C 2.362 180.112 177.584 0.277 0.000 1.175 143 A CA 1.550 53.756 52.037 0.281 0.000 0.628 143 A CB -0.637 18.560 19.000 0.328 0.000 0.814 143 A HN 0.488 nan 8.150 nan 0.000 0.444 144 R N -1.687 118.842 120.500 0.049 0.000 2.096 144 R HA -0.148 4.191 4.340 -0.001 0.000 0.235 144 R C 1.933 178.204 176.300 -0.048 0.000 1.127 144 R CA 1.696 57.647 56.100 -0.249 0.000 0.968 144 R CB -0.435 29.280 30.300 -0.975 0.000 0.861 144 R HN 0.497 nan 8.270 nan 0.000 0.440 145 F N 0.476 120.274 119.950 -0.254 0.000 2.126 145 F HA -0.243 4.284 4.527 -0.001 0.000 0.299 145 F C 1.383 177.084 175.800 -0.166 0.000 1.096 145 F CA 1.501 59.317 58.000 -0.307 0.000 1.255 145 F CB -0.324 38.377 39.000 -0.497 0.000 0.997 145 F HN 0.007 nan 8.300 nan 0.000 0.479 146 Y N 0.271 120.542 120.300 -0.048 0.000 2.220 146 Y HA 0.061 4.611 4.550 -0.001 0.000 0.291 146 Y C 2.641 178.512 175.900 -0.049 0.000 1.129 146 Y CA 0.509 58.541 58.100 -0.114 0.000 1.161 146 Y CB -1.648 36.865 38.460 0.088 0.000 0.997 146 Y HN 0.142 nan 8.280 nan 0.000 0.522 147 A N 0.372 123.375 122.820 0.304 0.000 1.908 147 A HA -0.185 4.135 4.320 -0.001 0.000 0.218 147 A C 2.519 180.296 177.584 0.322 0.000 1.181 147 A CA 2.197 54.473 52.037 0.397 0.000 0.627 147 A CB -1.246 18.172 19.000 0.696 0.000 0.818 147 A HN 0.387 nan 8.150 nan 0.000 0.445 148 A N -0.827 122.131 122.820 0.230 0.000 1.940 148 A HA -0.228 4.092 4.320 -0.001 0.000 0.219 148 A C 2.104 179.728 177.584 0.067 0.000 1.176 148 A CA 1.728 53.801 52.037 0.061 0.000 0.631 148 A CB -0.526 18.266 19.000 -0.347 0.000 0.814 148 A HN 0.697 nan 8.150 nan 0.000 0.446 149 Q N -0.814 118.862 119.800 -0.207 0.000 2.123 149 Q HA -0.044 4.295 4.340 -0.001 0.000 0.199 149 Q C 1.876 177.778 176.000 -0.164 0.000 0.966 149 Q CA 0.950 56.476 55.803 -0.462 0.000 0.845 149 Q CB -0.164 28.013 28.738 -0.934 0.000 0.907 149 Q HN 0.581 nan 8.270 nan 0.000 0.439 150 I N 0.182 120.678 120.570 -0.125 0.000 2.252 150 I HA -0.180 3.989 4.170 -0.001 0.000 0.245 150 I C 2.268 178.240 176.117 -0.241 0.000 1.102 150 I CA 0.987 62.127 61.300 -0.267 0.000 1.385 150 I CB -0.991 36.849 38.000 -0.266 0.000 1.064 150 I HN 0.044 nan 8.210 nan 0.000 0.414 151 V N 1.084 121.046 119.914 0.081 0.000 2.343 151 V HA -0.251 3.868 4.120 -0.001 0.000 0.247 151 V C 2.591 178.824 176.094 0.231 0.000 1.051 151 V CA 1.503 63.967 62.300 0.272 0.000 1.036 151 V CB -0.584 31.378 31.823 0.231 0.000 0.654 151 V HN 0.321 nan 8.190 nan 0.000 0.451 152 L N -0.439 120.944 121.223 0.266 0.000 2.093 152 L HA -0.134 4.206 4.340 -0.001 0.000 0.208 152 L C 2.609 179.623 176.870 0.239 0.000 1.085 152 L CA 1.706 56.755 54.840 0.349 0.000 0.755 152 L CB -0.857 41.581 42.059 0.632 0.000 0.904 152 L HN 0.362 nan 8.230 nan 0.000 0.435 153 T N -0.404 114.274 114.554 0.207 0.000 2.737 153 T HA -0.114 4.235 4.350 -0.001 0.000 0.265 153 T C 1.675 176.355 174.700 -0.034 0.000 1.038 153 T CA 1.107 63.210 62.100 0.004 0.000 1.144 153 T CB -0.208 68.712 68.868 0.087 0.000 0.866 153 T HN 0.054 nan 8.240 nan 0.000 0.434 154 F N 1.629 121.440 119.950 -0.231 0.000 2.171 154 F HA 0.042 4.568 4.527 -0.001 0.000 0.300 154 F C 2.464 177.950 175.800 -0.524 0.000 1.090 154 F CA 0.340 57.978 58.000 -0.602 0.000 1.293 154 F CB -0.969 37.392 39.000 -1.066 0.000 1.013 154 F HN 0.288 nan 8.300 nan 0.000 0.486 155 E N -0.733 119.494 120.200 0.045 0.000 2.085 155 E HA -0.300 4.049 4.350 -0.001 0.000 0.194 155 E C 2.273 178.887 176.600 0.022 0.000 0.994 155 E CA 1.404 57.862 56.400 0.097 0.000 0.801 155 E CB -0.460 29.314 29.700 0.122 0.000 0.743 155 E HN 0.451 nan 8.360 nan 0.000 0.453 156 Y N 0.924 121.099 120.300 -0.209 0.000 2.133 156 Y HA -0.149 4.401 4.550 -0.001 0.000 0.287 156 Y C 1.907 177.685 175.900 -0.204 0.000 1.134 156 Y CA 1.639 59.566 58.100 -0.289 0.000 1.133 156 Y CB -0.269 37.679 38.460 -0.853 0.000 0.987 156 Y HN 0.010 nan 8.280 nan 0.000 0.502 157 L N -0.615 120.481 121.223 -0.211 0.000 2.046 157 L HA -0.259 4.080 4.340 -0.001 0.000 0.208 157 L C 2.485 179.264 176.870 -0.152 0.000 1.077 157 L CA 1.788 56.504 54.840 -0.208 0.000 0.747 157 L CB -0.842 41.248 42.059 0.052 0.000 0.896 157 L HN 0.394 nan 8.230 nan 0.000 0.432 158 H N -0.850 118.091 119.070 -0.215 0.000 2.423 158 H HA -0.125 4.431 4.556 -0.001 0.000 0.297 158 H C 2.539 177.753 175.328 -0.190 0.000 1.075 158 H CA 1.163 57.100 56.048 -0.184 0.000 1.342 158 H CB 0.176 29.882 29.762 -0.093 0.000 1.395 158 H HN 0.422 nan 8.280 nan 0.000 0.530 159 S N 0.823 116.474 115.700 -0.082 0.000 2.447 159 S HA -0.090 4.379 4.470 -0.001 0.000 0.233 159 S C 1.587 176.027 174.600 -0.266 0.000 1.006 159 S CA 0.736 58.851 58.200 -0.141 0.000 0.957 159 S CB -0.154 62.971 63.200 -0.125 0.000 0.773 159 S HN 0.124 nan 8.310 nan 0.000 0.507 160 L N 1.967 122.924 121.223 -0.443 0.000 2.629 160 L HA 0.330 4.670 4.340 -0.001 0.000 0.230 160 L C 0.189 176.766 176.870 -0.489 0.000 1.151 160 L CA 0.188 54.647 54.840 -0.635 0.000 0.924 160 L CB -1.084 40.262 42.059 -1.188 0.000 1.137 160 L HN 0.210 nan 8.230 nan 0.000 0.457 161 D N -0.173 120.045 120.400 -0.305 0.000 2.870 161 D HA -0.216 4.424 4.640 -0.001 0.000 0.228 161 D C 0.007 176.168 176.300 -0.232 0.000 1.147 161 D CA 0.631 54.490 54.000 -0.234 0.000 0.757 161 D CB -1.113 39.575 40.800 -0.187 0.000 1.091 161 D HN 0.268 nan 8.370 nan 0.000 0.429 162 L N 0.750 121.832 121.223 -0.235 0.000 2.309 162 L HA 0.518 4.857 4.340 -0.001 0.000 0.282 162 L C 0.862 177.666 176.870 -0.111 0.000 1.036 162 L CA -0.705 54.050 54.840 -0.142 0.000 0.806 162 L CB 1.500 43.492 42.059 -0.113 0.000 1.220 162 L HN -0.107 nan 8.230 nan 0.000 0.429 163 I N 1.674 122.185 120.570 -0.098 0.000 2.377 163 I HA 0.130 4.299 4.170 -0.001 0.000 0.293 163 I C 0.096 176.199 176.117 -0.022 0.000 0.987 163 I CA -0.598 60.631 61.300 -0.118 0.000 1.185 163 I CB 1.707 39.631 38.000 -0.127 0.000 1.341 163 I HN 0.615 nan 8.210 nan 0.000 0.455 164 Y N 6.271 126.457 120.300 -0.189 0.000 2.177 164 Y HA 0.035 4.584 4.550 -0.001 0.000 0.291 164 Y C 1.385 177.239 175.900 -0.077 0.000 1.117 164 Y CA 0.984 58.971 58.100 -0.189 0.000 1.114 164 Y CB 0.212 38.611 38.460 -0.102 0.000 1.017 164 Y HN 0.556 nan 8.280 nan 0.000 0.505 165 R N 0.130 120.535 120.500 -0.159 0.000 3.878 165 R HA -0.239 4.101 4.340 -0.001 0.000 0.330 165 R C -0.692 175.518 176.300 -0.150 0.000 1.186 165 R CA 1.052 57.078 56.100 -0.125 0.000 0.885 165 R CB -2.280 27.985 30.300 -0.059 0.000 1.377 165 R HN 0.407 nan 8.270 nan 0.000 0.523 166 D N 0.019 120.162 120.400 -0.428 0.000 3.118 166 D HA 0.159 4.799 4.640 -0.001 0.000 0.352 166 D C -0.986 175.270 176.300 -0.073 0.000 1.498 166 D CA -0.435 53.411 54.000 -0.258 0.000 0.759 166 D CB 0.430 41.021 40.800 -0.348 0.000 1.251 166 D HN 0.062 nan 8.370 nan 0.000 0.504 167 L N 2.204 123.555 121.223 0.213 0.000 2.410 167 L HA 0.371 4.711 4.340 -0.001 0.000 0.273 167 L C -0.135 176.644 176.870 -0.152 0.000 1.144 167 L CA 0.856 55.896 54.840 0.333 0.000 0.863 167 L CB -0.100 42.273 42.059 0.522 0.000 1.140 167 L HN 0.208 nan 8.230 nan 0.000 0.463 168 K N 2.657 122.945 120.400 -0.187 0.000 2.703 168 K HA 0.359 4.678 4.320 -0.001 0.000 0.285 168 K C -2.836 173.730 176.600 -0.056 0.000 1.014 168 K CA -1.349 54.651 56.287 -0.479 0.000 0.858 168 K CB 0.455 32.580 32.500 -0.625 0.000 1.467 168 K HN 0.026 nan 8.250 nan 0.000 0.383 169 P HA -0.183 nan 4.420 nan 0.000 0.217 169 P C 0.418 177.837 177.300 0.198 0.000 1.148 169 P CA 1.449 64.659 63.100 0.184 0.000 0.828 169 P CB 0.149 32.014 31.700 0.274 0.000 0.783 170 E N -0.893 119.393 120.200 0.143 0.000 2.160 170 E HA -0.154 4.196 4.350 -0.001 0.000 0.195 170 E C 1.217 177.856 176.600 0.065 0.000 0.991 170 E CA 1.024 57.436 56.400 0.020 0.000 0.810 170 E CB -0.639 28.963 29.700 -0.164 0.000 0.742 170 E HN 0.258 nan 8.360 nan 0.000 0.466 171 N N -0.236 118.516 118.700 0.086 0.000 2.230 171 N HA 0.110 4.850 4.740 -0.001 0.000 0.202 171 N C -0.701 174.908 175.510 0.166 0.000 1.119 171 N CA 0.182 53.319 53.050 0.146 0.000 0.851 171 N CB 0.590 39.194 38.487 0.195 0.000 0.990 171 N HN 0.109 nan 8.380 nan 0.000 0.497 172 L N 1.604 122.901 121.223 0.124 0.000 2.316 172 L HA 0.462 4.801 4.340 -0.001 0.000 0.280 172 L C -0.297 176.628 176.870 0.091 0.000 1.006 172 L CA -0.490 54.403 54.840 0.087 0.000 0.836 172 L CB 1.389 43.461 42.059 0.023 0.000 1.221 172 L HN -0.236 nan 8.230 nan 0.000 0.418 173 L N 3.981 125.274 121.223 0.116 0.000 2.357 173 L HA 0.501 4.840 4.340 -0.001 0.000 0.273 173 L C -0.210 176.725 176.870 0.109 0.000 1.080 173 L CA -0.767 54.151 54.840 0.131 0.000 0.803 173 L CB 1.607 43.765 42.059 0.165 0.000 1.174 173 L HN 0.383 nan 8.230 nan 0.000 0.443 174 I N 1.731 122.380 120.570 0.131 0.000 2.339 174 I HA 0.208 4.378 4.170 -0.001 0.000 0.290 174 I C -0.167 176.023 176.117 0.121 0.000 0.994 174 I CA -0.627 60.750 61.300 0.128 0.000 1.191 174 I CB 1.051 39.140 38.000 0.148 0.000 1.343 174 I HN 0.591 nan 8.210 nan 0.000 0.458 175 D N 5.084 125.562 120.400 0.131 0.000 2.451 175 D HA 0.113 4.753 4.640 -0.001 0.000 0.259 175 D C 0.649 176.985 176.300 0.060 0.000 1.201 175 D CA -0.373 53.687 54.000 0.101 0.000 1.028 175 D CB 0.699 41.569 40.800 0.116 0.000 1.095 175 D HN 0.453 nan 8.370 nan 0.000 0.539 176 Q N -1.313 118.495 119.800 0.014 0.000 2.297 176 Q HA -0.195 4.145 4.340 -0.001 0.000 0.208 176 Q C 1.569 177.530 176.000 -0.066 0.000 0.981 176 Q CA 1.149 56.909 55.803 -0.071 0.000 0.876 176 Q CB -0.050 28.561 28.738 -0.212 0.000 0.921 176 Q HN 0.570 nan 8.270 nan 0.000 0.446 177 Q N -1.142 118.674 119.800 0.027 0.000 2.360 177 Q HA 0.061 4.401 4.340 -0.001 0.000 0.202 177 Q C 0.518 176.630 176.000 0.185 0.000 0.915 177 Q CA 0.393 56.257 55.803 0.102 0.000 0.943 177 Q CB 0.579 29.411 28.738 0.157 0.000 1.064 177 Q HN 0.507 nan 8.270 nan 0.000 0.511 178 G N 0.142 109.013 108.800 0.118 0.000 2.157 178 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.248 178 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.248 178 G C -0.382 174.675 174.900 0.262 0.000 0.979 178 G CA 0.133 45.288 45.100 0.092 0.000 0.650 178 G HN 0.326 nan 8.290 nan 0.000 0.529 179 Y N 0.085 120.533 120.300 0.247 0.000 2.354 179 Y HA 0.625 5.174 4.550 -0.001 0.000 0.322 179 Y C 1.236 177.238 175.900 0.170 0.000 1.253 179 Y CA -1.143 57.109 58.100 0.254 0.000 1.272 179 Y CB 0.630 39.226 38.460 0.227 0.000 1.255 179 Y HN 0.024 nan 8.280 nan 0.000 0.500 180 I N 2.656 123.360 120.570 0.224 0.000 2.529 180 I HA 0.069 4.239 4.170 -0.001 0.000 0.284 180 I C -0.308 175.945 176.117 0.226 0.000 1.082 180 I CA -0.375 60.990 61.300 0.108 0.000 1.406 180 I CB 0.749 38.721 38.000 -0.046 0.000 1.405 180 I HN 0.476 nan 8.210 nan 0.000 0.548 181 Q N 5.577 125.482 119.800 0.175 0.000 2.347 181 Q HA 0.329 4.669 4.340 -0.001 0.000 0.265 181 Q C -0.840 175.266 176.000 0.177 0.000 1.024 181 Q CA -0.648 55.271 55.803 0.193 0.000 0.731 181 Q CB 2.380 31.217 28.738 0.165 0.000 1.245 181 Q HN 0.327 nan 8.270 nan 0.000 0.472 182 V N 2.517 122.548 119.914 0.195 0.000 2.521 182 V HA 0.236 4.356 4.120 -0.001 0.000 0.286 182 V C 0.734 177.010 176.094 0.303 0.000 1.034 182 V CA 0.451 62.864 62.300 0.188 0.000 1.045 182 V CB 1.187 33.064 31.823 0.089 0.000 0.974 182 V HN 0.675 nan 8.190 nan 0.000 0.480 183 T N 2.393 117.147 114.554 0.332 0.000 2.773 183 T HA 0.437 4.786 4.350 -0.001 0.000 0.278 183 T C -0.542 174.446 174.700 0.479 0.000 1.011 183 T CA -0.185 62.135 62.100 0.366 0.000 1.014 183 T CB 1.203 70.220 68.868 0.249 0.000 1.293 183 T HN 0.911 nan 8.240 nan 0.000 0.554 184 D N 0.436 121.061 120.400 0.376 0.000 3.357 184 D HA -0.160 4.479 4.640 -0.001 0.000 0.238 184 D C -0.592 175.933 176.300 0.376 0.000 1.126 184 D CA 0.382 54.545 54.000 0.272 0.000 0.984 184 D CB -1.240 39.623 40.800 0.104 0.000 0.925 184 D HN 0.376 nan 8.370 nan 0.000 0.414 185 F N 0.853 120.900 119.950 0.162 0.000 2.701 185 F HA 0.371 4.898 4.527 -0.001 0.000 0.295 185 F C 2.175 178.006 175.800 0.051 0.000 1.165 185 F CA 0.285 58.397 58.000 0.187 0.000 1.399 185 F CB 0.163 39.311 39.000 0.247 0.000 0.996 185 F HN 0.370 nan 8.300 nan 0.000 0.513 186 G N -0.340 108.456 108.800 -0.006 0.000 2.422 186 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.218 186 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.218 186 G C 1.152 175.940 174.900 -0.188 0.000 1.146 186 G CA 0.693 45.707 45.100 -0.143 0.000 0.769 186 G HN 0.279 nan 8.290 nan 0.000 0.547 187 F N 1.292 121.141 119.950 -0.167 0.000 2.653 187 F HA 0.602 5.129 4.527 -0.001 0.000 0.304 187 F C 1.402 177.074 175.800 -0.212 0.000 1.092 187 F CA -1.368 56.427 58.000 -0.342 0.000 1.279 187 F CB -0.354 38.434 39.000 -0.354 0.000 1.044 187 F HN 0.137 nan 8.300 nan 0.000 0.564 188 A N 1.451 124.294 122.820 0.037 0.000 2.477 188 A HA 0.397 4.717 4.320 -0.001 0.000 0.246 188 A C 0.368 178.057 177.584 0.174 0.000 1.078 188 A CA 0.055 52.134 52.037 0.070 0.000 0.770 188 A CB 0.174 19.253 19.000 0.132 0.000 1.011 188 A HN 0.317 nan 8.150 nan 0.000 0.494 189 K N 1.523 122.005 120.400 0.136 0.000 2.525 189 K HA 0.407 4.727 4.320 -0.001 0.000 0.254 189 K C -0.689 175.972 176.600 0.102 0.000 0.934 189 K CA -0.712 55.672 56.287 0.161 0.000 0.802 189 K CB 1.603 34.181 32.500 0.130 0.000 1.295 189 K HN 0.762 nan 8.250 nan 0.000 0.433 190 R N 2.955 123.543 120.500 0.147 0.000 2.248 190 R HA 0.316 4.655 4.340 -0.001 0.000 0.328 190 R C -1.402 174.913 176.300 0.025 0.000 1.067 190 R CA -0.213 55.910 56.100 0.038 0.000 0.924 190 R CB 0.641 30.953 30.300 0.019 0.000 1.013 190 R HN 0.262 nan 8.270 nan 0.000 0.454 191 V N 5.909 125.792 119.914 -0.052 0.000 2.488 191 V HA 0.248 4.368 4.120 -0.001 0.000 0.293 191 V C -0.706 175.332 176.094 -0.093 0.000 1.027 191 V CA -0.902 61.359 62.300 -0.066 0.000 0.862 191 V CB 1.747 33.501 31.823 -0.116 0.000 1.008 191 V HN 0.750 nan 8.190 nan 0.000 0.428 192 K N 3.741 124.105 120.400 -0.059 0.000 2.262 192 K HA 0.687 5.007 4.320 -0.001 0.000 0.282 192 K C 0.850 177.416 176.600 -0.056 0.000 1.066 192 K CA 0.396 56.647 56.287 -0.061 0.000 0.901 192 K CB 1.612 34.092 32.500 -0.034 0.000 1.089 192 K HN 1.034 nan 8.250 nan 0.000 0.476 193 G N 3.227 111.980 108.800 -0.078 0.000 2.520 193 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.248 193 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.248 193 G C -0.638 174.169 174.900 -0.155 0.000 1.161 193 G CA -0.637 44.413 45.100 -0.083 0.000 0.946 193 G HN 0.588 nan 8.290 nan 0.000 0.565 194 R N -0.284 120.108 120.500 -0.181 0.000 2.720 194 R HA 0.757 5.097 4.340 -0.001 0.000 0.272 194 R C -0.352 175.678 176.300 -0.450 0.000 0.991 194 R CA -0.017 55.825 56.100 -0.430 0.000 1.010 194 R CB 1.853 31.762 30.300 -0.651 0.000 1.141 194 R HN 0.641 nan 8.270 nan 0.000 0.494 195 T N -0.106 113.969 114.554 -0.799 0.000 2.864 195 T HA 0.502 4.852 4.350 -0.001 0.000 0.299 195 T C -1.467 172.670 174.700 -0.939 0.000 1.166 195 T CA -0.562 61.187 62.100 -0.585 0.000 1.007 195 T CB 0.986 69.573 68.868 -0.468 0.000 1.219 195 T HN 0.390 nan 8.240 nan 0.000 0.506 199 C N 1.427 120.578 119.300 -0.248 0.000 3.285 199 C HA 1.076 5.536 4.460 -0.001 0.000 0.325 199 C C 0.407 175.103 174.990 -0.491 0.000 1.304 199 C CA -0.052 58.654 59.018 -0.521 0.000 1.319 199 C CB 1.197 28.330 27.740 -1.011 0.000 1.640 199 C HN 2.433 nan 8.230 nan 0.000 0.477 200 G N 0.908 109.445 108.800 -0.439 0.000 2.373 200 G HA2 0.395 4.355 3.960 -0.001 0.000 0.634 200 G HA3 0.395 4.355 3.960 -0.001 0.000 0.634 200 G C -0.857 174.119 174.900 0.126 0.000 1.267 200 G CA -0.207 44.881 45.100 -0.019 0.000 1.008 200 G HN 1.369 nan 8.290 nan 0.000 0.497 201 T N 2.758 117.426 114.554 0.191 0.000 2.795 201 T HA 0.556 4.906 4.350 -0.001 0.000 0.282 201 T C -1.201 173.677 174.700 0.296 0.000 0.980 201 T CA -0.607 61.635 62.100 0.236 0.000 1.012 201 T CB 1.973 70.979 68.868 0.230 0.000 0.936 201 T HN 0.309 nan 8.240 nan 0.000 0.457 202 P HA -0.165 nan 4.420 nan 0.000 0.217 202 P C 1.205 178.722 177.300 0.362 0.000 1.158 202 P CA 1.199 64.526 63.100 0.378 0.000 0.887 202 P CB 0.240 32.096 31.700 0.260 0.000 0.792 203 E N -2.425 117.985 120.200 0.350 0.000 2.265 203 E HA -0.169 4.180 4.350 -0.001 0.000 0.196 203 E C 1.265 178.008 176.600 0.239 0.000 0.996 203 E CA 1.092 57.681 56.400 0.314 0.000 0.832 203 E CB -0.639 29.245 29.700 0.306 0.000 0.756 203 E HN 0.460 nan 8.360 nan 0.000 0.491 204 Y N -0.584 119.899 120.300 0.306 0.000 2.467 204 Y HA 0.252 4.802 4.550 -0.000 0.000 0.250 204 Y C 0.161 176.248 175.900 0.312 0.000 1.155 204 Y CA -0.321 57.980 58.100 0.335 0.000 1.249 204 Y CB 0.477 39.095 38.460 0.264 0.000 1.146 204 Y HN -0.116 nan 8.280 nan 0.000 0.524 205 L N 1.146 122.537 121.223 0.281 0.000 2.410 205 L HA 0.287 4.626 4.340 -0.001 0.000 0.273 205 L C 0.748 177.477 176.870 -0.236 0.000 1.144 205 L CA -0.630 54.211 54.840 0.002 0.000 0.863 205 L CB 0.414 42.412 42.059 -0.102 0.000 1.140 205 L HN 0.101 nan 8.230 nan 0.000 0.463 206 A N 5.999 128.494 122.820 -0.542 0.000 2.425 206 A HA 0.275 4.595 4.320 -0.001 0.000 0.242 206 A C -1.515 175.511 177.584 -0.930 0.000 1.077 206 A CA -1.034 50.267 52.037 -1.226 0.000 0.781 206 A CB -0.010 18.506 19.000 -0.807 0.000 1.020 206 A HN 0.614 nan 8.150 nan 0.000 0.494 207 P HA -0.163 nan 4.420 nan 0.000 0.216 207 P C 0.829 177.862 177.300 -0.444 0.000 1.150 207 P CA 1.649 64.370 63.100 -0.633 0.000 0.837 207 P CB 0.111 31.470 31.700 -0.568 0.000 0.786 208 E N -0.449 119.499 120.200 -0.420 0.000 2.097 208 E HA -0.181 4.168 4.350 -0.001 0.000 0.196 208 E C 1.974 178.392 176.600 -0.304 0.000 1.000 208 E CA 1.133 57.360 56.400 -0.288 0.000 0.804 208 E CB -1.048 28.519 29.700 -0.221 0.000 0.740 208 E HN 0.281 nan 8.360 nan 0.000 0.454 209 I N 0.412 120.689 120.570 -0.489 0.000 2.226 209 I HA -0.244 3.926 4.170 -0.001 0.000 0.245 209 I C 2.203 178.107 176.117 -0.356 0.000 1.100 209 I CA 1.052 62.038 61.300 -0.524 0.000 1.374 209 I CB -0.256 37.308 38.000 -0.728 0.000 1.057 209 I HN 0.083 nan 8.210 nan 0.000 0.413 210 I N 0.425 120.750 120.570 -0.410 0.000 2.286 210 I HA -0.265 3.904 4.170 -0.001 0.000 0.248 210 I C 2.113 178.071 176.117 -0.265 0.000 1.115 210 I CA 1.414 62.461 61.300 -0.422 0.000 1.392 210 I CB -0.223 37.489 38.000 -0.479 0.000 1.065 210 I HN 0.198 nan 8.210 nan 0.000 0.418 211 L N 0.144 121.240 121.223 -0.212 0.000 2.610 211 L HA 0.031 4.371 4.340 -0.001 0.000 0.232 211 L C 0.797 177.628 176.870 -0.066 0.000 1.149 211 L CA 0.082 54.845 54.840 -0.127 0.000 0.872 211 L CB -0.355 41.631 42.059 -0.120 0.000 0.992 211 L HN 0.183 nan 8.230 nan 0.000 0.447 212 S N 0.140 115.806 115.700 -0.057 0.000 3.682 212 S HA -0.216 4.254 4.470 -0.001 0.000 0.354 212 S C 1.160 175.834 174.600 0.124 0.000 1.034 212 S CA 1.290 59.515 58.200 0.043 0.000 1.084 212 S CB -1.234 61.989 63.200 0.038 0.000 0.903 212 S HN 0.766 nan 8.310 nan 0.000 0.470 213 K N 0.505 120.944 120.400 0.065 0.000 2.391 213 K HA 0.493 4.812 4.320 -0.001 0.000 0.197 213 K C 0.777 177.383 176.600 0.009 0.000 1.087 213 K CA 0.232 56.572 56.287 0.089 0.000 1.012 213 K CB 0.720 33.226 32.500 0.010 0.000 0.925 213 K HN 1.049 nan 8.250 nan 0.000 0.547 214 G N 1.386 109.966 108.800 -0.367 0.000 3.226 214 G HA2 -0.025 3.934 3.960 -0.001 0.000 0.685 214 G HA3 -0.025 3.934 3.960 -0.001 0.000 0.685 214 G C -1.056 173.502 174.900 -0.569 0.000 1.207 214 G CA -0.522 43.892 45.100 -1.143 0.000 0.877 214 G HN 0.389 nan 8.290 nan 0.000 0.585 215 Y N 0.524 120.422 120.300 -0.670 0.000 2.669 215 Y HA 0.881 5.430 4.550 -0.001 0.000 0.335 215 Y C -0.131 175.563 175.900 -0.343 0.000 1.116 215 Y CA -0.992 56.867 58.100 -0.401 0.000 1.081 215 Y CB 1.212 39.480 38.460 -0.319 0.000 1.297 215 Y HN 0.990 nan 8.280 nan 0.000 0.484 216 N N -0.776 117.890 118.700 -0.058 0.000 3.439 216 N HA 0.331 5.070 4.740 -0.001 0.000 0.343 216 N C -0.184 175.269 175.510 -0.095 0.000 1.597 216 N CA -0.997 51.971 53.050 -0.137 0.000 0.733 216 N CB 0.670 39.074 38.487 -0.138 0.000 1.973 216 N HN 0.576 nan 8.380 nan 0.000 0.646 217 K N -0.529 119.734 120.400 -0.228 0.000 2.218 217 K HA -0.035 4.285 4.320 -0.001 0.000 0.205 217 K C 1.641 178.121 176.600 -0.199 0.000 1.046 217 K CA 1.723 57.741 56.287 -0.449 0.000 0.933 217 K CB -0.608 31.423 32.500 -0.782 0.000 0.728 217 K HN 0.574 nan 8.250 nan 0.000 0.454 218 A N 0.779 123.619 122.820 0.033 0.000 2.076 218 A HA -0.142 4.177 4.320 -0.001 0.000 0.220 218 A C 2.227 179.935 177.584 0.207 0.000 1.160 218 A CA 1.686 53.868 52.037 0.241 0.000 0.653 218 A CB -0.859 18.266 19.000 0.208 0.000 0.801 218 A HN 0.231 nan 8.150 nan 0.000 0.455 219 V N -2.361 117.591 119.914 0.062 0.000 2.626 219 V HA -0.180 3.940 4.120 -0.001 0.000 0.252 219 V C 1.640 177.791 176.094 0.095 0.000 1.067 219 V CA 2.290 64.609 62.300 0.031 0.000 1.081 219 V CB -0.739 30.994 31.823 -0.151 0.000 0.686 219 V HN 0.357 nan 8.190 nan 0.000 0.468 220 D N 0.049 120.405 120.400 -0.074 0.000 2.144 220 D HA -0.106 4.533 4.640 -0.001 0.000 0.200 220 D C 1.807 178.111 176.300 0.006 0.000 0.978 220 D CA 1.746 55.579 54.000 -0.279 0.000 0.833 220 D CB -0.317 39.875 40.800 -1.014 0.000 0.961 220 D HN 0.727 nan 8.370 nan 0.000 0.470 221 W N 0.457 121.911 121.300 0.257 0.000 2.418 221 W HA -0.073 4.586 4.660 -0.001 0.000 0.292 221 W C 2.369 179.097 176.519 0.348 0.000 1.213 221 W CA -0.253 57.292 57.345 0.333 0.000 1.283 221 W CB -0.377 29.253 29.460 0.283 0.000 1.119 221 W HN 0.066 nan 8.180 nan 0.000 0.542 222 W N 1.556 123.078 121.300 0.371 0.000 2.335 222 W HA -0.256 4.403 4.660 -0.002 0.000 0.311 222 W C 2.053 178.739 176.519 0.279 0.000 1.213 222 W CA 2.545 60.050 57.345 0.266 0.000 1.274 222 W CB -0.944 28.613 29.460 0.163 0.000 1.148 222 W HN -0.088 nan 8.180 nan 0.000 0.498 223 A N 1.049 124.218 122.820 0.582 0.000 1.933 223 A HA -0.227 4.093 4.320 -0.001 0.000 0.218 223 A C 2.018 179.897 177.584 0.492 0.000 1.175 223 A CA 1.821 54.196 52.037 0.564 0.000 0.628 223 A CB -1.185 18.166 19.000 0.584 0.000 0.814 223 A HN 0.377 nan 8.150 nan 0.000 0.444 224 L N 0.149 121.672 121.223 0.500 0.000 2.042 224 L HA -0.068 4.272 4.340 -0.001 0.000 0.210 224 L C 2.383 179.431 176.870 0.297 0.000 1.076 224 L CA 2.360 57.470 54.840 0.450 0.000 0.749 224 L CB -0.990 41.420 42.059 0.585 0.000 0.893 224 L HN 0.298 nan 8.230 nan 0.000 0.432 225 G N -1.055 107.855 108.800 0.183 0.000 2.440 225 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.218 225 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.218 225 G C 1.507 176.390 174.900 -0.028 0.000 1.154 225 G CA 1.164 46.271 45.100 0.011 0.000 0.767 225 G HN 0.350 nan 8.290 nan 0.000 0.552 226 V N 0.694 120.545 119.914 -0.104 0.000 2.343 226 V HA -0.137 3.983 4.120 -0.001 0.000 0.247 226 V C 2.672 178.784 176.094 0.030 0.000 1.051 226 V CA 1.643 63.815 62.300 -0.214 0.000 1.036 226 V CB -0.528 31.000 31.823 -0.492 0.000 0.654 226 V HN 0.349 nan 8.190 nan 0.000 0.451 227 L N -0.033 121.383 121.223 0.321 0.000 2.017 227 L HA -0.125 4.214 4.340 -0.001 0.000 0.208 227 L C 2.195 179.228 176.870 0.272 0.000 1.073 227 L CA 1.906 57.006 54.840 0.433 0.000 0.745 227 L CB -0.471 41.850 42.059 0.437 0.000 0.894 227 L HN 0.207 nan 8.230 nan 0.000 0.432 228 I N -1.721 118.974 120.570 0.209 0.000 2.226 228 I HA -0.334 3.835 4.170 -0.001 0.000 0.245 228 I C 2.370 178.511 176.117 0.041 0.000 1.100 228 I CA 1.550 62.915 61.300 0.109 0.000 1.374 228 I CB -0.471 37.519 38.000 -0.016 0.000 1.057 228 I HN 0.349 nan 8.210 nan 0.000 0.413 229 Y N 1.674 121.953 120.300 -0.035 0.000 2.114 229 Y HA -0.324 4.226 4.550 -0.001 0.000 0.284 229 Y C 2.617 178.544 175.900 0.044 0.000 1.143 229 Y CA 2.214 60.347 58.100 0.055 0.000 1.135 229 Y CB -0.333 38.133 38.460 0.011 0.000 0.980 229 Y HN 0.180 nan 8.280 nan 0.000 0.499 230 E N -0.421 119.958 120.200 0.299 0.000 2.110 230 E HA -0.231 4.118 4.350 -0.001 0.000 0.193 230 E C 2.186 178.781 176.600 -0.009 0.000 0.988 230 E CA 1.513 58.009 56.400 0.160 0.000 0.804 230 E CB -0.220 29.599 29.700 0.200 0.000 0.745 230 E HN 0.550 nan 8.360 nan 0.000 0.458 231 M N 0.051 119.661 119.600 0.016 0.000 2.117 231 M HA -0.153 4.326 4.480 -0.001 0.000 0.262 231 M C 2.374 178.599 176.300 -0.125 0.000 1.065 231 M CA 1.682 56.925 55.300 -0.095 0.000 1.114 231 M CB -0.095 32.627 32.600 0.204 0.000 1.361 231 M HN 0.238 nan 8.290 nan 0.000 0.408 232 A N -0.524 122.257 122.820 -0.064 0.000 1.975 232 A HA 0.227 4.547 4.320 -0.001 0.000 0.215 232 A C 2.193 179.838 177.584 0.102 0.000 1.170 232 A CA 1.331 53.316 52.037 -0.087 0.000 0.656 232 A CB -0.466 18.261 19.000 -0.456 0.000 0.821 232 A HN 0.465 nan 8.150 nan 0.000 0.449 233 A N -2.174 120.673 122.820 0.045 0.000 1.997 233 A HA 0.425 4.745 4.320 -0.001 0.000 0.212 233 A C 1.942 179.366 177.584 -0.267 0.000 1.178 233 A CA 1.367 53.319 52.037 -0.141 0.000 0.698 233 A CB -0.493 18.037 19.000 -0.784 0.000 0.842 233 A HN 1.743 nan 8.150 nan 0.000 0.458 234 G N -2.348 106.317 108.800 -0.225 0.000 2.195 234 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.246 234 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.246 234 G C 0.100 174.981 174.900 -0.032 0.000 0.984 234 G CA 0.679 45.686 45.100 -0.156 0.000 0.633 234 G HN 1.549 nan 8.290 nan 0.000 0.525 235 Y N -1.392 118.929 120.300 0.036 0.000 2.588 235 Y HA 0.837 5.386 4.550 -0.001 0.000 0.343 235 Y C -2.874 173.149 175.900 0.205 0.000 1.065 235 Y CA -2.892 55.228 58.100 0.033 0.000 1.038 235 Y CB 0.908 39.339 38.460 -0.049 0.000 1.297 235 Y HN 0.083 nan 8.280 nan 0.000 0.467 236 P HA 0.231 nan 4.420 nan 0.000 0.278 236 P C -2.320 174.967 177.300 -0.021 0.000 1.258 236 P CA -1.920 61.266 63.100 0.143 0.000 0.811 236 P CB 1.601 33.357 31.700 0.092 0.000 1.063 237 P HA -0.021 nan 4.420 nan 0.000 0.219 237 P C -0.209 176.455 177.300 -1.060 0.000 1.150 237 P CA 1.327 63.521 63.100 -1.511 0.000 0.814 237 P CB 0.055 30.434 31.700 -2.202 0.000 0.787 238 F N 1.161 121.017 119.950 -0.156 0.000 2.445 238 F HA 0.466 4.992 4.527 -0.001 0.000 0.348 238 F C 0.051 175.892 175.800 0.067 0.000 1.125 238 F CA -1.388 56.557 58.000 -0.092 0.000 0.983 238 F CB 1.043 40.022 39.000 -0.034 0.000 1.198 238 F HN -0.192 nan 8.300 nan 0.000 0.436 239 F N 1.137 121.143 119.950 0.092 0.000 2.645 239 F HA 1.000 5.528 4.527 0.001 0.000 0.310 239 F C -0.960 174.853 175.800 0.022 0.000 1.102 239 F CA -1.472 56.563 58.000 0.059 0.000 0.952 239 F CB 1.384 40.413 39.000 0.049 0.000 1.326 239 F HN 0.605 nan 8.300 nan 0.000 0.456 240 A N 1.362 124.326 122.820 0.239 0.000 2.511 240 A HA 0.504 4.823 4.320 -0.001 0.000 0.293 240 A C -0.523 177.138 177.584 0.129 0.000 1.098 240 A CA -0.429 51.670 52.037 0.103 0.000 0.643 240 A CB 0.396 19.387 19.000 -0.014 0.000 1.302 240 A HN 0.675 nan 8.150 nan 0.000 0.446 241 D N 0.413 120.852 120.400 0.066 0.000 2.117 241 D HA 0.009 4.648 4.640 -0.001 0.000 0.198 241 D C 0.159 176.473 176.300 0.023 0.000 0.982 241 D CA 1.574 55.603 54.000 0.048 0.000 0.828 241 D CB 0.144 40.959 40.800 0.026 0.000 0.967 241 D HN 0.417 nan 8.370 nan 0.000 0.464 242 Q N -0.813 118.980 119.800 -0.011 0.000 2.377 242 Q HA 0.282 4.621 4.340 -0.001 0.000 0.271 242 Q C -1.958 173.967 176.000 -0.125 0.000 1.077 242 Q CA -1.960 53.814 55.803 -0.048 0.000 0.820 242 Q CB 1.687 30.395 28.738 -0.049 0.000 1.347 242 Q HN -0.148 nan 8.270 nan 0.000 0.444 243 P HA -0.184 nan 4.420 nan 0.000 0.216 243 P C 1.427 178.226 177.300 -0.835 0.000 1.154 243 P CA 1.249 64.071 63.100 -0.463 0.000 0.865 243 P CB 0.126 31.608 31.700 -0.362 0.000 0.789 244 I N -0.734 119.543 120.570 -0.489 0.000 2.264 244 I HA -0.334 3.835 4.170 -0.001 0.000 0.248 244 I C 1.847 177.840 176.117 -0.207 0.000 1.111 244 I CA 1.789 62.903 61.300 -0.310 0.000 1.382 244 I CB -0.244 37.706 38.000 -0.084 0.000 1.060 244 I HN -0.033 nan 8.210 nan 0.000 0.418 245 Q N 0.611 120.306 119.800 -0.174 0.000 2.230 245 Q HA -0.066 4.273 4.340 -0.001 0.000 0.202 245 Q C 2.221 178.161 176.000 -0.101 0.000 0.963 245 Q CA 1.498 57.239 55.803 -0.103 0.000 0.866 245 Q CB -0.032 28.661 28.738 -0.074 0.000 0.931 245 Q HN 0.596 nan 8.270 nan 0.000 0.452 246 I N -0.264 120.212 120.570 -0.157 0.000 2.315 246 I HA -0.257 3.913 4.170 -0.001 0.000 0.248 246 I C 1.559 177.673 176.117 -0.004 0.000 1.117 246 I CA 1.020 62.278 61.300 -0.070 0.000 1.404 246 I CB -0.233 37.728 38.000 -0.065 0.000 1.071 246 I HN 0.204 nan 8.210 nan 0.000 0.419 247 Y N 1.259 121.530 120.300 -0.048 0.000 2.242 247 Y HA -0.155 4.394 4.550 -0.002 0.000 0.291 247 Y C 2.491 178.312 175.900 -0.131 0.000 1.137 247 Y CA 0.486 58.525 58.100 -0.101 0.000 1.181 247 Y CB -1.085 37.328 38.460 -0.079 0.000 0.989 247 Y HN 0.244 nan 8.280 nan 0.000 0.527 248 E N 0.393 120.621 120.200 0.046 0.000 2.085 248 E HA -0.214 4.135 4.350 -0.001 0.000 0.194 248 E C 2.040 178.602 176.600 -0.064 0.000 0.994 248 E CA 1.460 57.851 56.400 -0.015 0.000 0.801 248 E CB -0.153 29.535 29.700 -0.020 0.000 0.743 248 E HN 0.459 nan 8.360 nan 0.000 0.453 249 K N 0.452 120.807 120.400 -0.076 0.000 2.057 249 K HA -0.106 4.214 4.320 -0.001 0.000 0.206 249 K C 2.171 178.561 176.600 -0.351 0.000 1.050 249 K CA 0.976 57.204 56.287 -0.098 0.000 0.935 249 K CB -0.115 32.399 32.500 0.023 0.000 0.715 249 K HN 0.087 nan 8.250 nan 0.000 0.439 250 I N 0.665 120.913 120.570 -0.536 0.000 2.163 250 I HA -0.288 3.881 4.170 -0.001 0.000 0.243 250 I C 2.053 177.914 176.117 -0.426 0.000 1.085 250 I CA 1.223 62.027 61.300 -0.827 0.000 1.347 250 I CB -0.192 37.545 38.000 -0.439 0.000 1.044 250 I HN -0.061 nan 8.210 nan 0.000 0.408 251 V N 0.460 120.216 119.914 -0.263 0.000 2.871 251 V HA -0.171 3.948 4.120 -0.001 0.000 0.256 251 V C 2.514 178.542 176.094 -0.111 0.000 1.082 251 V CA 1.623 63.813 62.300 -0.183 0.000 1.105 251 V CB -0.572 31.165 31.823 -0.144 0.000 0.713 251 V HN 0.595 nan 8.190 nan 0.000 0.473 252 S N 0.885 116.525 115.700 -0.100 0.000 2.419 252 S HA -0.002 4.467 4.470 -0.001 0.000 0.233 252 S C 1.800 176.392 174.600 -0.012 0.000 1.016 252 S CA 1.177 59.348 58.200 -0.048 0.000 0.974 252 S CB -0.330 62.846 63.200 -0.040 0.000 0.786 252 S HN 1.304 nan 8.310 nan 0.000 0.492 253 G N 0.840 109.647 108.800 0.011 0.000 2.147 253 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.244 253 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.244 253 G C -0.241 174.702 174.900 0.071 0.000 1.005 253 G CA 0.283 45.425 45.100 0.069 0.000 0.713 253 G HN 0.648 nan 8.290 nan 0.000 0.515 254 K N -0.010 120.434 120.400 0.074 0.000 2.358 254 K HA 0.634 4.954 4.320 -0.001 0.000 0.260 254 K C -0.515 176.128 176.600 0.072 0.000 0.956 254 K CA -0.791 55.522 56.287 0.043 0.000 0.834 254 K CB 2.918 35.424 32.500 0.010 0.000 1.102 254 K HN 0.095 nan 8.250 nan 0.000 0.431 255 V N 2.932 122.792 119.914 -0.091 0.000 2.638 255 V HA 0.449 4.569 4.120 -0.001 0.000 0.306 255 V C -0.300 175.450 176.094 -0.572 0.000 1.052 255 V CA -1.039 61.053 62.300 -0.347 0.000 0.885 255 V CB 1.907 33.437 31.823 -0.488 0.000 0.999 255 V HN 0.679 nan 8.190 nan 0.000 0.424 256 R N 2.760 122.941 120.500 -0.532 0.000 2.460 256 R HA 0.657 4.996 4.340 -0.001 0.000 0.303 256 R C -1.559 174.437 176.300 -0.507 0.000 0.968 256 R CA -0.431 55.400 56.100 -0.449 0.000 0.889 256 R CB 1.780 31.952 30.300 -0.213 0.000 1.123 256 R HN 0.550 nan 8.270 nan 0.000 0.455 257 F N 2.560 122.426 119.950 -0.139 0.000 2.450 257 F HA 0.397 4.923 4.527 -0.001 0.000 0.332 257 F C -1.588 173.865 175.800 -0.578 0.000 1.093 257 F CA -2.846 54.893 58.000 -0.436 0.000 1.003 257 F CB 0.615 39.405 39.000 -0.350 0.000 1.151 257 F HN 0.279 nan 8.300 nan 0.000 0.474 258 P HA 0.055 nan 4.420 nan 0.000 0.267 258 P C 0.595 177.582 177.300 -0.520 0.000 1.200 258 P CA 0.030 62.709 63.100 -0.702 0.000 0.772 258 P CB 0.634 31.653 31.700 -1.135 0.000 0.855 259 S N 1.261 116.810 115.700 -0.251 0.000 2.442 259 S HA -0.232 4.237 4.470 -0.001 0.000 0.236 259 S C 1.488 176.070 174.600 -0.030 0.000 1.007 259 S CA 1.437 59.582 58.200 -0.092 0.000 0.965 259 S CB -1.301 61.891 63.200 -0.013 0.000 0.773 259 S HN 0.710 nan 8.310 nan 0.000 0.504 260 H N -0.808 118.295 119.070 0.055 0.000 2.548 260 H HA 0.358 4.913 4.556 -0.001 0.000 0.268 260 H C -0.004 175.440 175.328 0.192 0.000 0.975 260 H CA -0.473 55.637 56.048 0.103 0.000 1.195 260 H CB -0.707 29.108 29.762 0.089 0.000 1.397 260 H HN 0.274 nan 8.280 nan 0.000 0.572 261 F N 3.078 122.859 119.950 -0.282 0.000 2.578 261 F HA 0.086 4.612 4.527 -0.001 0.000 0.376 261 F C 1.091 176.812 175.800 -0.133 0.000 1.085 261 F CA -0.533 57.337 58.000 -0.216 0.000 1.260 261 F CB 0.240 39.023 39.000 -0.361 0.000 1.095 261 F HN 0.314 nan 8.300 nan 0.000 0.573 262 S N 1.516 117.226 115.700 0.017 0.000 2.589 262 S HA 0.104 4.574 4.470 -0.001 0.000 0.265 262 S C 1.209 175.782 174.600 -0.046 0.000 1.342 262 S CA -0.308 57.898 58.200 0.011 0.000 1.005 262 S CB 0.976 64.208 63.200 0.054 0.000 0.909 262 S HN 0.555 nan 8.310 nan 0.000 0.555 263 S N 1.228 116.915 115.700 -0.021 0.000 2.370 263 S HA -0.129 4.340 4.470 -0.001 0.000 0.226 263 S C 1.388 175.957 174.600 -0.050 0.000 1.033 263 S CA 1.448 59.622 58.200 -0.043 0.000 1.011 263 S CB -0.637 62.556 63.200 -0.012 0.000 0.852 263 S HN 0.796 nan 8.310 nan 0.000 0.457 264 D N 1.169 121.581 120.400 0.021 0.000 2.117 264 D HA -0.063 4.577 4.640 -0.001 0.000 0.197 264 D C 1.935 178.205 176.300 -0.050 0.000 0.987 264 D CA 0.649 54.721 54.000 0.119 0.000 0.829 264 D CB -0.410 40.546 40.800 0.260 0.000 0.961 264 D HN 0.228 nan 8.370 nan 0.000 0.460 265 L N 1.494 122.528 121.223 -0.315 0.000 2.046 265 L HA -0.138 4.202 4.340 -0.001 0.000 0.208 265 L C 1.934 178.392 176.870 -0.686 0.000 1.077 265 L CA 1.773 56.087 54.840 -0.876 0.000 0.747 265 L CB -0.398 41.086 42.059 -0.957 0.000 0.896 265 L HN -0.163 nan 8.230 nan 0.000 0.432 266 K N -0.578 119.488 120.400 -0.557 0.000 2.103 266 K HA -0.228 4.092 4.320 -0.001 0.000 0.207 266 K C 1.864 178.129 176.600 -0.559 0.000 1.048 266 K CA 1.765 57.553 56.287 -0.832 0.000 0.930 266 K CB -0.281 31.799 32.500 -0.699 0.000 0.716 266 K HN 0.455 nan 8.250 nan 0.000 0.444 267 D N 0.527 120.750 120.400 -0.294 0.000 2.097 267 D HA -0.147 4.492 4.640 -0.001 0.000 0.197 267 D C 1.807 177.972 176.300 -0.225 0.000 0.984 267 D CA 0.548 54.467 54.000 -0.135 0.000 0.826 267 D CB 0.065 40.897 40.800 0.054 0.000 0.973 267 D HN -0.017 nan 8.370 nan 0.000 0.460 268 L N 0.331 121.308 121.223 -0.411 0.000 2.012 268 L HA -0.116 4.223 4.340 -0.001 0.000 0.210 268 L C 2.024 178.628 176.870 -0.444 0.000 1.073 268 L CA 1.637 56.046 54.840 -0.720 0.000 0.748 268 L CB -0.535 41.003 42.059 -0.868 0.000 0.891 268 L HN 0.214 nan 8.230 nan 0.000 0.431 269 L N -1.155 119.843 121.223 -0.375 0.000 2.141 269 L HA -0.140 4.200 4.340 -0.001 0.000 0.209 269 L C 2.744 179.583 176.870 -0.051 0.000 1.094 269 L CA 0.920 55.655 54.840 -0.175 0.000 0.763 269 L CB -0.489 41.539 42.059 -0.052 0.000 0.908 269 L HN 0.244 nan 8.230 nan 0.000 0.437 270 R N 0.012 120.483 120.500 -0.047 0.000 2.096 270 R HA -0.120 4.219 4.340 -0.001 0.000 0.235 270 R C 1.959 178.215 176.300 -0.073 0.000 1.127 270 R CA 1.230 57.352 56.100 0.036 0.000 0.968 270 R CB -0.281 30.046 30.300 0.046 0.000 0.861 270 R HN 0.512 nan 8.270 nan 0.000 0.440 271 N N 0.382 118.934 118.700 -0.247 0.000 2.300 271 N HA -0.063 4.677 4.740 -0.001 0.000 0.179 271 N C 1.843 177.260 175.510 -0.155 0.000 1.016 271 N CA 0.817 53.643 53.050 -0.375 0.000 0.876 271 N CB 0.142 37.923 38.487 -1.176 0.000 0.979 271 N HN 0.194 nan 8.380 nan 0.000 0.432 272 L N 0.718 121.873 121.223 -0.112 0.000 2.095 272 L HA 0.041 4.381 4.340 -0.001 0.000 0.204 272 L C 1.190 178.057 176.870 -0.006 0.000 1.080 272 L CA 0.600 55.466 54.840 0.042 0.000 0.759 272 L CB -0.092 41.996 42.059 0.047 0.000 0.914 272 L HN 0.026 nan 8.230 nan 0.000 0.439 273 L N 0.773 121.896 121.223 -0.168 0.000 2.955 273 L HA 0.116 4.455 4.340 -0.001 0.000 0.238 273 L C 0.058 176.939 176.870 0.018 0.000 1.359 273 L CA -0.288 54.280 54.840 -0.454 0.000 1.214 273 L CB -0.307 41.473 42.059 -0.465 0.000 1.600 273 L HN 0.144 nan 8.230 nan 0.000 0.442 274 Q N -0.148 119.796 119.800 0.240 0.000 2.349 274 Q HA 0.148 4.487 4.340 -0.001 0.000 0.254 274 Q C 0.720 176.980 176.000 0.434 0.000 0.980 274 Q CA 0.027 55.998 55.803 0.281 0.000 0.924 274 Q CB 1.690 30.542 28.738 0.190 0.000 1.209 274 Q HN 0.170 nan 8.270 nan 0.000 0.445 275 V N 2.784 122.919 119.914 0.367 0.000 2.343 275 V HA -0.146 3.973 4.120 -0.001 0.000 0.247 275 V C 0.588 176.731 176.094 0.082 0.000 1.051 275 V CA 1.706 64.128 62.300 0.204 0.000 1.036 275 V CB -0.276 31.609 31.823 0.104 0.000 0.654 275 V HN 0.784 nan 8.190 nan 0.000 0.451 276 D N -0.097 120.360 120.400 0.096 0.000 2.343 276 D HA 0.050 4.689 4.640 -0.001 0.000 0.255 276 D C 0.701 177.055 176.300 0.091 0.000 1.187 276 D CA -0.056 53.983 54.000 0.065 0.000 0.875 276 D CB 1.492 42.327 40.800 0.058 0.000 1.136 276 D HN 0.083 nan 8.370 nan 0.000 0.469 277 L N 3.958 125.218 121.223 0.062 0.000 2.201 277 L HA -0.096 4.244 4.340 -0.001 0.000 0.212 277 L C 2.129 179.051 176.870 0.087 0.000 1.105 277 L CA 1.786 56.673 54.840 0.079 0.000 0.775 277 L CB -0.527 41.553 42.059 0.034 0.000 0.913 277 L HN 0.595 nan 8.230 nan 0.000 0.440 278 T N -4.420 110.175 114.554 0.067 0.000 3.113 278 T HA -0.042 4.307 4.350 -0.001 0.000 0.263 278 T C 1.449 176.199 174.700 0.082 0.000 1.143 278 T CA 0.969 63.107 62.100 0.063 0.000 1.090 278 T CB -0.193 68.701 68.868 0.044 0.000 0.922 278 T HN 0.310 nan 8.240 nan 0.000 0.521 279 K N -0.056 120.408 120.400 0.106 0.000 2.402 279 K HA 0.293 4.612 4.320 -0.001 0.000 0.204 279 K C 0.634 177.344 176.600 0.184 0.000 1.056 279 K CA -0.368 55.997 56.287 0.130 0.000 1.069 279 K CB 0.805 33.370 32.500 0.108 0.000 0.888 279 K HN 0.161 nan 8.250 nan 0.000 0.546 280 R N 1.130 121.747 120.500 0.195 0.000 2.340 280 R HA 0.145 4.484 4.340 -0.001 0.000 0.300 280 R C -0.764 175.710 176.300 0.290 0.000 1.069 280 R CA -0.490 55.760 56.100 0.249 0.000 0.984 280 R CB 0.289 30.755 30.300 0.277 0.000 1.003 280 R HN -0.170 nan 8.270 nan 0.000 0.459 281 F N 2.879 122.845 119.950 0.026 0.000 2.607 281 F HA 0.112 4.638 4.527 -0.001 0.000 0.374 281 F C 1.702 177.347 175.800 -0.259 0.000 1.104 281 F CA 1.691 59.641 58.000 -0.083 0.000 1.296 281 F CB 0.948 39.907 39.000 -0.069 0.000 1.085 281 F HN 0.903 nan 8.300 nan 0.000 0.584 282 G N 2.871 111.412 108.800 -0.431 0.000 2.258 282 G HA2 -0.357 3.602 3.960 -0.001 0.000 0.233 282 G HA3 -0.357 3.602 3.960 -0.001 0.000 0.233 282 G C 0.918 175.657 174.900 -0.269 0.000 1.006 282 G CA 0.400 44.947 45.100 -0.922 0.000 0.620 282 G HN 0.645 nan 8.290 nan 0.000 0.511 283 N N 0.054 118.728 118.700 -0.043 0.000 2.200 283 N HA 0.394 5.134 4.740 -0.001 0.000 0.224 283 N C 0.889 176.416 175.510 0.028 0.000 1.179 283 N CA -0.078 53.018 53.050 0.076 0.000 0.877 283 N CB 0.089 38.671 38.487 0.157 0.000 1.072 283 N HN 0.518 nan 8.380 nan 0.000 0.519 284 L N 0.489 121.693 121.223 -0.031 0.000 2.569 284 L HA 0.295 4.634 4.340 -0.001 0.000 0.247 284 L C 1.960 178.796 176.870 -0.056 0.000 1.135 284 L CA -0.710 54.109 54.840 -0.034 0.000 0.812 284 L CB 0.377 42.402 42.059 -0.057 0.000 1.431 284 L HN 0.031 nan 8.230 nan 0.000 0.499 285 K N 0.371 120.742 120.400 -0.049 0.000 2.147 285 K HA -0.153 4.166 4.320 -0.001 0.000 0.205 285 K C 0.948 177.507 176.600 -0.069 0.000 1.049 285 K CA 1.963 58.223 56.287 -0.044 0.000 0.936 285 K CB -0.552 31.930 32.500 -0.030 0.000 0.722 285 K HN 0.618 nan 8.250 nan 0.000 0.446 286 N N 0.583 119.219 118.700 -0.107 0.000 2.494 286 N HA 0.029 4.768 4.740 -0.001 0.000 0.182 286 N C 0.968 176.378 175.510 -0.168 0.000 1.076 286 N CA 0.295 53.264 53.050 -0.134 0.000 0.908 286 N CB 0.238 38.626 38.487 -0.166 0.000 0.967 286 N HN 0.513 nan 8.380 nan 0.000 0.449 287 G N 0.872 109.566 108.800 -0.176 0.000 2.556 287 G HA2 -0.383 3.576 3.960 -0.001 0.000 0.283 287 G HA3 -0.383 3.576 3.960 -0.001 0.000 0.283 287 G C 0.782 175.488 174.900 -0.325 0.000 1.177 287 G CA 0.179 45.171 45.100 -0.179 0.000 0.978 287 G HN 0.155 nan 8.290 nan 0.000 0.554 288 V N 1.612 121.357 119.914 -0.282 0.000 2.759 288 V HA -0.088 4.031 4.120 -0.001 0.000 0.256 288 V C 2.581 178.429 176.094 -0.409 0.000 1.080 288 V CA 2.860 64.909 62.300 -0.419 0.000 1.101 288 V CB -0.708 30.997 31.823 -0.196 0.000 0.698 288 V HN 0.623 nan 8.190 nan 0.000 0.477 289 N N 0.603 119.112 118.700 -0.319 0.000 2.364 289 N HA -0.126 4.613 4.740 -0.001 0.000 0.183 289 N C 1.435 176.771 175.510 -0.291 0.000 1.022 289 N CA 1.409 54.285 53.050 -0.290 0.000 0.883 289 N CB -0.404 37.958 38.487 -0.207 0.000 0.965 289 N HN 0.527 nan 8.380 nan 0.000 0.438 290 D N 0.426 120.578 120.400 -0.414 0.000 2.144 290 D HA -0.062 4.577 4.640 -0.001 0.000 0.199 290 D C 1.950 178.011 176.300 -0.398 0.000 0.984 290 D CA 0.657 54.286 54.000 -0.617 0.000 0.834 290 D CB 0.003 40.068 40.800 -1.225 0.000 0.955 290 D HN 0.335 nan 8.370 nan 0.000 0.465 291 I N 0.702 121.088 120.570 -0.307 0.000 2.193 291 I HA -0.182 3.988 4.170 -0.001 0.000 0.240 291 I C 2.341 178.494 176.117 0.059 0.000 1.084 291 I CA 0.843 62.147 61.300 0.008 0.000 1.365 291 I CB -0.099 37.797 38.000 -0.173 0.000 1.064 291 I HN -0.153 nan 8.210 nan 0.000 0.410 292 K N 0.751 121.002 120.400 -0.248 0.000 2.103 292 K HA -0.135 4.184 4.320 -0.001 0.000 0.207 292 K C 1.453 178.125 176.600 0.120 0.000 1.048 292 K CA 1.283 57.367 56.287 -0.339 0.000 0.930 292 K CB -0.208 31.801 32.500 -0.818 0.000 0.716 292 K HN 0.279 nan 8.250 nan 0.000 0.444 293 N N 0.213 118.960 118.700 0.079 0.000 2.398 293 N HA -0.080 4.659 4.740 -0.001 0.000 0.188 293 N C 0.187 175.850 175.510 0.256 0.000 1.122 293 N CA 0.285 53.423 53.050 0.147 0.000 0.866 293 N CB -0.076 38.431 38.487 0.034 0.000 0.970 293 N HN 0.249 nan 8.380 nan 0.000 0.462 294 H N 1.625 120.883 119.070 0.314 0.000 2.790 294 H HA 0.043 4.598 4.556 -0.001 0.000 0.358 294 H C 0.895 176.431 175.328 0.346 0.000 1.103 294 H CA 0.702 56.975 56.048 0.376 0.000 1.426 294 H CB 1.153 31.225 29.762 0.518 0.000 1.424 294 H HN -0.085 nan 8.280 nan 0.000 0.599 295 K N 2.856 123.223 120.400 -0.056 0.000 2.089 295 K HA -0.236 4.083 4.320 -0.001 0.000 0.210 295 K C 1.932 178.687 176.600 0.259 0.000 1.048 295 K CA 1.965 58.294 56.287 0.070 0.000 0.926 295 K CB -0.188 32.272 32.500 -0.067 0.000 0.714 295 K HN 0.608 nan 8.250 nan 0.000 0.448 296 W N 0.084 121.552 121.300 0.281 0.000 2.350 296 W HA -0.151 4.509 4.660 0.000 0.000 0.289 296 W C 0.823 177.234 176.519 -0.180 0.000 1.215 296 W CA 1.292 58.631 57.345 -0.010 0.000 1.236 296 W CB -0.062 29.302 29.460 -0.160 0.000 1.130 296 W HN -0.034 nan 8.180 nan 0.000 0.541 297 F N -0.148 119.966 119.950 0.274 0.000 2.645 297 F HA 0.292 4.818 4.527 -0.001 0.000 0.300 297 F C 2.003 177.843 175.800 0.066 0.000 1.115 297 F CA 0.396 58.459 58.000 0.105 0.000 1.355 297 F CB -0.954 38.301 39.000 0.426 0.000 1.026 297 F HN -0.083 nan 8.300 nan 0.000 0.536 298 A N 0.026 122.943 122.820 0.162 0.000 1.978 298 A HA -0.214 4.106 4.320 -0.001 0.000 0.220 298 A C 2.301 179.903 177.584 0.030 0.000 1.170 298 A CA 2.317 54.419 52.037 0.108 0.000 0.636 298 A CB -1.118 17.916 19.000 0.058 0.000 0.810 298 A HN 0.381 nan 8.150 nan 0.000 0.448 299 T N -3.469 111.049 114.554 -0.060 0.000 3.100 299 T HA 0.106 4.456 4.350 -0.001 0.000 0.253 299 T C 0.614 175.229 174.700 -0.141 0.000 1.118 299 T CA 0.741 62.779 62.100 -0.104 0.000 1.058 299 T CB -0.525 68.248 68.868 -0.158 0.000 0.953 299 T HN 0.204 nan 8.240 nan 0.000 0.515 300 T N 3.597 118.042 114.554 -0.181 0.000 2.779 300 T HA 0.199 4.549 4.350 -0.001 0.000 0.296 300 T C -0.414 174.054 174.700 -0.387 0.000 0.938 300 T CA -0.393 61.475 62.100 -0.388 0.000 1.119 300 T CB 0.830 69.273 68.868 -0.709 0.000 0.891 300 T HN 0.189 nan 8.240 nan 0.000 0.526 301 D N 2.420 122.661 120.400 -0.264 0.000 2.441 301 D HA 0.131 4.770 4.640 -0.001 0.000 0.221 301 D C 0.271 176.513 176.300 -0.096 0.000 1.156 301 D CA -0.675 53.260 54.000 -0.108 0.000 0.896 301 D CB 0.329 41.111 40.800 -0.030 0.000 1.028 301 D HN 0.601 nan 8.370 nan 0.000 0.509 302 W N 2.836 124.165 121.300 0.048 0.000 2.363 302 W HA -0.101 4.558 4.660 -0.001 0.000 0.296 302 W C 1.972 178.540 176.519 0.081 0.000 1.212 302 W CA -0.086 57.289 57.345 0.051 0.000 1.260 302 W CB -0.179 29.289 29.460 0.013 0.000 1.131 302 W HN 0.425 nan 8.180 nan 0.000 0.530 303 I N 0.382 121.105 120.570 0.256 0.000 2.353 303 I HA -0.198 3.972 4.170 -0.001 0.000 0.248 303 I C 2.541 178.766 176.117 0.180 0.000 1.119 303 I CA 1.646 63.055 61.300 0.182 0.000 1.417 303 I CB -1.254 36.810 38.000 0.106 0.000 1.078 303 I HN -0.039 nan 8.210 nan 0.000 0.421 304 A N 0.272 123.170 122.820 0.130 0.000 1.933 304 A HA -0.145 4.174 4.320 -0.001 0.000 0.218 304 A C 2.383 180.057 177.584 0.150 0.000 1.175 304 A CA 1.451 53.551 52.037 0.105 0.000 0.628 304 A CB -0.812 18.228 19.000 0.067 0.000 0.814 304 A HN 0.375 nan 8.150 nan 0.000 0.444 305 I N -2.030 118.646 120.570 0.177 0.000 2.202 305 I HA -0.254 3.915 4.170 -0.001 0.000 0.242 305 I C 2.459 178.810 176.117 0.390 0.000 1.091 305 I CA 1.791 63.243 61.300 0.253 0.000 1.368 305 I CB -0.392 37.662 38.000 0.089 0.000 1.058 305 I HN 0.581 nan 8.210 nan 0.000 0.410 306 Y N 1.756 122.199 120.300 0.239 0.000 2.165 306 Y HA -0.309 4.240 4.550 -0.001 0.000 0.286 306 Y C 2.460 178.293 175.900 -0.112 0.000 1.155 306 Y CA 1.719 59.880 58.100 0.102 0.000 1.164 306 Y CB -0.177 38.265 38.460 -0.029 0.000 0.978 306 Y HN 0.199 nan 8.280 nan 0.000 0.513 307 Q N 0.226 119.976 119.800 -0.084 0.000 2.472 307 Q HA 0.000 4.340 4.340 -0.001 0.000 0.208 307 Q C 0.040 175.898 176.000 -0.237 0.000 0.958 307 Q CA 0.610 56.289 55.803 -0.206 0.000 0.932 307 Q CB 0.103 28.825 28.738 -0.028 0.000 1.007 307 Q HN 0.439 nan 8.270 nan 0.000 0.508 308 R N -0.437 119.943 120.500 -0.200 0.000 3.531 308 R HA -0.201 4.139 4.340 -0.001 0.000 0.280 308 R C 0.127 176.376 176.300 -0.085 0.000 1.130 308 R CA 0.672 56.551 56.100 -0.368 0.000 0.757 308 R CB -1.493 28.391 30.300 -0.692 0.000 1.218 308 R HN 0.189 nan 8.270 nan 0.000 0.454 309 K N 0.005 120.436 120.400 0.053 0.000 2.353 309 K HA 0.147 4.466 4.320 -0.001 0.000 0.195 309 K C 0.393 177.061 176.600 0.113 0.000 1.031 309 K CA 0.176 56.498 56.287 0.058 0.000 1.079 309 K CB 0.947 33.462 32.500 0.024 0.000 0.857 309 K HN -0.049 nan 8.250 nan 0.000 0.535 310 V N 2.522 122.574 119.914 0.229 0.000 2.530 310 V HA 0.049 4.168 4.120 -0.001 0.000 0.282 310 V C 0.286 176.470 176.094 0.151 0.000 1.048 310 V CA -0.591 61.822 62.300 0.187 0.000 0.997 310 V CB 1.169 33.147 31.823 0.259 0.000 0.987 310 V HN 0.205 nan 8.190 nan 0.000 0.477 311 E N 3.444 123.620 120.200 -0.041 0.000 2.366 311 E HA 0.404 4.753 4.350 -0.001 0.000 0.266 311 E C 0.227 176.561 176.600 -0.443 0.000 1.015 311 E CA -0.400 55.908 56.400 -0.153 0.000 0.906 311 E CB 0.815 30.419 29.700 -0.160 0.000 0.979 311 E HN 0.880 nan 8.360 nan 0.000 0.443 312 A N 5.913 128.430 122.820 -0.504 0.000 2.425 312 A HA 0.199 4.519 4.320 -0.001 0.000 0.249 312 A C -1.489 175.612 177.584 -0.806 0.000 1.084 312 A CA -1.085 50.367 52.037 -0.975 0.000 0.781 312 A CB 0.189 18.860 19.000 -0.549 0.000 1.019 312 A HN 0.728 nan 8.150 nan 0.000 0.490 313 P HA 0.040 nan 4.420 nan 0.000 0.229 313 P C -0.206 176.771 177.300 -0.537 0.000 1.160 313 P CA 0.980 63.606 63.100 -0.791 0.000 0.777 313 P CB 0.057 31.107 31.700 -1.083 0.000 0.814 314 F N 0.291 119.856 119.950 -0.643 0.000 2.607 314 F HA 0.492 5.018 4.527 -0.001 0.000 0.322 314 F C -1.584 174.076 175.800 -0.232 0.000 1.176 314 F CA -1.252 56.525 58.000 -0.372 0.000 0.977 314 F CB 1.236 40.057 39.000 -0.299 0.000 1.242 314 F HN -0.428 nan 8.300 nan 0.000 0.465 315 I N 8.147 128.237 120.570 -0.801 0.000 2.355 315 I HA 0.416 4.585 4.170 -0.001 0.000 0.288 315 I C -2.055 173.505 176.117 -0.929 0.000 0.999 315 I CA -2.059 58.840 61.300 -0.669 0.000 1.163 315 I CB 1.317 39.112 38.000 -0.342 0.000 1.316 315 I HN 0.379 nan 8.210 nan 0.000 0.454 316 P HA 0.096 nan 4.420 nan 0.000 0.272 316 P C -0.756 176.452 177.300 -0.154 0.000 1.223 316 P CA -0.535 62.272 63.100 -0.488 0.000 0.784 316 P CB 0.581 32.179 31.700 -0.171 0.000 0.923 317 K N 1.979 122.363 120.400 -0.025 0.000 2.402 317 K HA 0.100 4.419 4.320 -0.001 0.000 0.285 317 K C -0.127 176.545 176.600 0.119 0.000 1.054 317 K CA 0.185 56.499 56.287 0.045 0.000 1.001 317 K CB -0.321 32.215 32.500 0.061 0.000 0.946 317 K HN 0.486 nan 8.250 nan 0.000 0.473 318 F N 3.326 123.261 119.950 -0.025 0.000 2.421 318 F HA 0.072 4.598 4.527 -0.001 0.000 0.358 318 F C 0.732 176.540 175.800 0.013 0.000 1.115 318 F CA 0.032 58.029 58.000 -0.005 0.000 1.160 318 F CB 0.504 39.494 39.000 -0.016 0.000 1.123 318 F HN 0.384 nan 8.300 nan 0.000 0.508 319 K N 4.731 124.832 120.400 -0.498 0.000 2.646 319 K HA 0.431 4.750 4.320 -0.001 0.000 0.206 319 K C -0.100 176.167 176.600 -0.556 0.000 1.069 319 K CA -0.046 56.013 56.287 -0.379 0.000 1.067 319 K CB 0.767 33.172 32.500 -0.159 0.000 0.807 319 K HN 0.898 nan 8.250 nan 0.000 0.482 320 G N 1.792 109.859 108.800 -1.221 0.000 2.497 320 G HA2 -0.137 3.822 3.960 -0.001 0.000 0.686 320 G HA3 -0.137 3.822 3.960 -0.001 0.000 0.686 320 G C -2.603 171.929 174.900 -0.613 0.000 1.288 320 G CA -0.976 43.637 45.100 -0.812 0.000 0.899 320 G HN -0.089 nan 8.290 nan 0.000 0.608 321 P HA 0.113 nan 4.420 nan 0.000 0.225 321 P C 1.347 178.582 177.300 -0.109 0.000 1.156 321 P CA 1.750 64.900 63.100 0.083 0.000 0.787 321 P CB 0.223 32.034 31.700 0.185 0.000 0.802 322 G N -0.529 108.015 108.800 -0.428 0.000 3.575 322 G HA2 0.056 4.015 3.960 -0.001 0.000 0.273 322 G HA3 0.056 4.015 3.960 -0.001 0.000 0.273 322 G C -0.357 174.423 174.900 -0.201 0.000 1.053 322 G CA -0.039 44.667 45.100 -0.657 0.000 0.803 322 G HN 0.161 nan 8.290 nan 0.000 0.528 323 D N 0.486 120.858 120.400 -0.045 0.000 2.302 323 D HA 0.396 5.036 4.640 -0.001 0.000 0.248 323 D C 1.153 177.581 176.300 0.212 0.000 1.094 323 D CA 0.158 54.172 54.000 0.024 0.000 0.897 323 D CB 1.244 42.012 40.800 -0.055 0.000 1.200 323 D HN 0.025 nan 8.370 nan 0.000 0.429 324 T N -1.041 113.634 114.554 0.201 0.000 3.442 324 T HA 0.133 4.482 4.350 -0.001 0.000 0.295 324 T C 1.145 176.042 174.700 0.330 0.000 1.007 324 T CA 0.066 62.379 62.100 0.354 0.000 0.962 324 T CB -0.432 68.555 68.868 0.198 0.000 1.187 324 T HN 0.227 nan 8.240 nan 0.000 0.490 325 S N 1.466 117.298 115.700 0.221 0.000 2.461 325 S HA -0.026 4.444 4.470 -0.001 0.000 0.228 325 S C 1.561 176.233 174.600 0.119 0.000 1.005 325 S CA 0.163 58.448 58.200 0.142 0.000 0.942 325 S CB -0.486 62.767 63.200 0.088 0.000 0.776 325 S HN 0.484 nan 8.310 nan 0.000 0.514 326 N N 0.708 119.476 118.700 0.114 0.000 2.461 326 N HA 0.236 4.975 4.740 -0.001 0.000 0.188 326 N C -0.897 174.436 175.510 -0.295 0.000 1.134 326 N CA 0.347 53.334 53.050 -0.106 0.000 0.878 326 N CB -0.047 38.334 38.487 -0.177 0.000 0.972 326 N HN 0.440 nan 8.380 nan 0.000 0.456 327 F N 0.611 120.628 119.950 0.113 0.000 2.522 327 F HA 0.291 4.817 4.527 -0.001 0.000 0.324 327 F C 0.612 176.478 175.800 0.109 0.000 1.077 327 F CA -1.272 56.814 58.000 0.144 0.000 0.944 327 F CB 1.117 40.239 39.000 0.204 0.000 1.175 327 F HN -0.269 nan 8.300 nan 0.000 0.468 328 D N 0.867 121.426 120.400 0.264 0.000 2.361 328 D HA 0.155 4.794 4.640 -0.001 0.000 0.239 328 D C -0.867 175.398 176.300 -0.058 0.000 1.200 328 D CA 0.176 54.184 54.000 0.012 0.000 0.915 328 D CB 0.491 41.186 40.800 -0.175 0.000 1.170 328 D HN 0.406 nan 8.370 nan 0.000 0.444 329 D N -0.553 119.712 120.400 -0.226 0.000 2.175 329 D HA 0.369 5.008 4.640 -0.001 0.000 0.248 329 D C -0.791 175.280 176.300 -0.381 0.000 1.047 329 D CA -0.151 53.765 54.000 -0.139 0.000 0.883 329 D CB 0.628 41.397 40.800 -0.051 0.000 1.180 329 D HN 0.197 nan 8.370 nan 0.000 0.438 330 Y N -0.158 120.161 120.300 0.033 0.000 2.512 330 Y HA 0.242 4.792 4.550 -0.001 0.000 0.348 330 Y C 0.253 176.161 175.900 0.013 0.000 0.990 330 Y CA -1.302 56.810 58.100 0.020 0.000 1.033 330 Y CB 1.282 39.750 38.460 0.013 0.000 1.259 330 Y HN 0.306 nan 8.280 nan 0.000 0.461 331 E N 1.722 122.013 120.200 0.151 0.000 2.354 331 E HA 0.212 4.562 4.350 -0.001 0.000 0.269 331 E C -1.042 175.606 176.600 0.080 0.000 1.036 331 E CA -0.639 55.813 56.400 0.087 0.000 0.876 331 E CB 0.822 30.556 29.700 0.058 0.000 1.009 331 E HN 0.410 nan 8.360 nan 0.000 0.416 332 E N 3.194 123.427 120.200 0.055 0.000 2.081 332 E HA 0.204 4.554 4.350 -0.001 0.000 0.276 332 E C -1.031 175.586 176.600 0.029 0.000 0.950 332 E CA -0.447 55.978 56.400 0.041 0.000 0.776 332 E CB 1.374 31.096 29.700 0.036 0.000 1.094 332 E HN 0.498 nan 8.360 nan 0.000 0.402 333 E N 1.820 122.033 120.200 0.022 0.000 2.204 333 E HA 0.156 4.505 4.350 -0.001 0.000 0.276 333 E C -0.342 176.266 176.600 0.015 0.000 0.974 333 E CA -0.629 55.781 56.400 0.016 0.000 0.815 333 E CB 1.168 30.875 29.700 0.012 0.000 1.119 333 E HN 0.150 nan 8.360 nan 0.000 0.393 334 E N 1.944 122.154 120.200 0.016 0.000 2.392 334 E HA 0.044 4.393 4.350 -0.001 0.000 0.264 334 E C 0.032 176.645 176.600 0.022 0.000 1.024 334 E CA -0.035 56.376 56.400 0.019 0.000 0.903 334 E CB 0.541 30.252 29.700 0.018 0.000 0.963 334 E HN 0.360 nan 8.360 nan 0.000 0.432 335 I N 4.442 125.032 120.570 0.033 0.000 2.308 335 I HA 0.032 4.201 4.170 -0.001 0.000 0.293 335 I C 0.719 176.867 176.117 0.051 0.000 1.078 335 I CA -0.192 61.137 61.300 0.049 0.000 1.292 335 I CB -0.375 37.678 38.000 0.089 0.000 1.423 335 I HN 0.146 nan 8.210 nan 0.000 0.493 336 R N 6.422 126.945 120.500 0.039 0.000 2.207 336 R HA 0.613 4.953 4.340 -0.001 0.000 0.334 336 R C -0.534 175.793 176.300 0.045 0.000 1.013 336 R CA -0.540 55.582 56.100 0.037 0.000 0.858 336 R CB 1.018 31.333 30.300 0.024 0.000 1.094 336 R HN 0.213 nan 8.270 nan 0.000 0.457 340 N N 3.079 121.795 118.700 0.027 0.000 2.430 340 N HA 0.250 4.989 4.740 -0.001 0.000 0.292 340 N C -0.409 175.121 175.510 0.033 0.000 1.051 340 N CA -0.424 52.642 53.050 0.028 0.000 0.917 340 N CB 1.874 40.375 38.487 0.024 0.000 1.164 340 N HN 0.200 nan 8.380 nan 0.000 0.484 341 E N 1.500 121.722 120.200 0.037 0.000 2.366 341 E HA 0.006 4.355 4.350 -0.001 0.000 0.266 341 E C -0.873 175.754 176.600 0.044 0.000 1.015 341 E CA 0.015 56.441 56.400 0.044 0.000 0.906 341 E CB 0.484 30.214 29.700 0.050 0.000 0.979 341 E HN 0.160 nan 8.360 nan 0.000 0.443 342 K N 2.554 122.980 120.400 0.044 0.000 2.159 342 K HA 0.252 4.571 4.320 -0.001 0.000 0.266 342 K C -0.549 176.108 176.600 0.094 0.000 0.975 342 K CA -0.343 55.975 56.287 0.052 0.000 0.865 342 K CB 1.176 33.696 32.500 0.032 0.000 1.087 342 K HN 0.664 nan 8.250 nan 0.000 0.446 343 C N 2.323 121.688 119.300 0.109 0.000 4.235 343 C HA -0.136 4.324 4.460 -0.001 0.000 0.301 343 C C 1.816 176.917 174.990 0.186 0.000 1.409 343 C CA 0.538 59.656 59.018 0.166 0.000 2.024 343 C CB -2.387 25.565 27.740 0.353 0.000 1.286 343 C HN 1.095 nan 8.230 nan 0.000 0.746 344 G N 0.550 109.416 108.800 0.110 0.000 2.440 344 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.218 344 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.218 344 G C 1.427 176.375 174.900 0.079 0.000 1.154 344 G CA 1.285 46.447 45.100 0.102 0.000 0.767 344 G HN 0.759 nan 8.290 nan 0.000 0.552 345 K N 0.381 120.800 120.400 0.031 0.000 2.025 345 K HA -0.070 4.249 4.320 -0.001 0.000 0.207 345 K C 2.415 178.970 176.600 -0.074 0.000 1.049 345 K CA 1.525 57.805 56.287 -0.012 0.000 0.933 345 K CB -0.121 32.364 32.500 -0.024 0.000 0.714 345 K HN 0.242 nan 8.250 nan 0.000 0.438 346 E N -0.214 119.887 120.200 -0.165 0.000 2.110 346 E HA -0.137 4.213 4.350 -0.001 0.000 0.193 346 E C 0.600 176.846 176.600 -0.591 0.000 0.988 346 E CA 1.283 57.413 56.400 -0.450 0.000 0.804 346 E CB 0.007 29.284 29.700 -0.704 0.000 0.745 346 E HN 0.305 nan 8.360 nan 0.000 0.458 347 F N -0.503 119.451 119.950 0.007 0.000 2.850 347 F HA 0.305 4.831 4.527 -0.001 0.000 0.306 347 F C 1.654 177.507 175.800 0.089 0.000 1.162 347 F CA -0.310 57.712 58.000 0.036 0.000 1.327 347 F CB 0.336 39.305 39.000 -0.052 0.000 0.953 347 F HN -0.117 nan 8.300 nan 0.000 0.507 348 S N 0.365 116.153 115.700 0.146 0.000 2.383 348 S HA -0.135 4.335 4.470 -0.001 0.000 0.227 348 S C 1.964 176.644 174.600 0.135 0.000 1.026 348 S CA 1.523 59.797 58.200 0.122 0.000 0.981 348 S CB 0.039 63.272 63.200 0.054 0.000 0.818 348 S HN 0.326 nan 8.310 nan 0.000 0.472 349 E N 0.029 120.303 120.200 0.124 0.000 2.481 349 E HA 0.131 4.481 4.350 -0.001 0.000 0.195 349 E C 0.441 177.118 176.600 0.129 0.000 1.047 349 E CA -0.169 56.283 56.400 0.086 0.000 0.867 349 E CB -0.249 29.468 29.700 0.029 0.000 0.858 349 E HN 0.573 nan 8.360 nan 0.000 0.513 350 F N 0.000 120.006 119.950 0.093 0.000 2.286 350 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 350 F CA 0.000 58.063 58.000 0.106 0.000 1.383 350 F CB 0.000 39.095 39.000 0.159 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574