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 1k6y_1_D DATA FIRST_RESID 1 DATA SEQUENCE FLDGIDKAQE EHEKYHSNWR AMASDFNLPP VVAKEIVASC DKCQLKXXXX DATA SEQUENCE XXXXXCSPGI WQLDCTHLEG KVILVAVHVA SGYIEAEVIP AETGQETAYF DATA SEQUENCE LLKLAGRWPV KTVHTDNGSN FTSTTVKAAC DWAGIKQEDX XXXXXXXXXX DATA SEQUENCE XXSMNKELKK IIGQVRDQAE HLKTAVQMAV FIHNKKRKGG IGGYSAGERI DATA SEQUENCE VDIIATDIQT K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.826 175.800 0.044 0.000 0.967 1 F CA 0.000 58.031 58.000 0.052 0.000 1.383 1 F CB 0.000 39.025 39.000 0.042 0.000 1.145 2 L N 2.615 123.982 121.223 0.240 0.000 2.533 2 L HA 0.145 4.485 4.340 -0.000 0.000 0.239 2 L C -0.252 176.694 176.870 0.127 0.000 1.376 2 L CA 0.348 55.276 54.840 0.147 0.000 1.240 2 L CB -0.763 41.365 42.059 0.117 0.000 1.487 2 L HN 0.180 nan 8.230 nan 0.000 0.419 3 D N 0.296 120.774 120.400 0.129 0.000 3.041 3 D HA -0.178 4.462 4.640 -0.000 0.000 0.220 3 D C 1.435 177.793 176.300 0.095 0.000 1.157 3 D CA 1.038 55.094 54.000 0.094 0.000 0.876 3 D CB -0.918 39.921 40.800 0.065 0.000 1.107 3 D HN 0.662 nan 8.370 nan 0.000 0.422 4 G N 0.164 109.045 108.800 0.135 0.000 2.448 4 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.218 4 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.218 4 G C 1.801 176.707 174.900 0.011 0.000 1.135 4 G CA 0.532 45.713 45.100 0.134 0.000 0.784 4 G HN 0.453 nan 8.290 nan 0.000 0.543 5 I N 0.616 121.208 120.570 0.036 0.000 2.179 5 I HA -0.160 4.010 4.170 -0.000 0.000 0.242 5 I C 2.411 178.477 176.117 -0.084 0.000 1.088 5 I CA 1.368 62.657 61.300 -0.018 0.000 1.357 5 I CB -0.166 37.872 38.000 0.062 0.000 1.051 5 I HN 0.075 nan 8.210 nan 0.000 0.409 6 D N 0.886 121.258 120.400 -0.046 0.000 2.104 6 D HA -0.184 4.456 4.640 -0.000 0.000 0.194 6 D C 2.215 178.434 176.300 -0.134 0.000 0.994 6 D CA 1.382 55.343 54.000 -0.064 0.000 0.830 6 D CB 0.066 40.854 40.800 -0.020 0.000 0.959 6 D HN 0.186 nan 8.370 nan 0.000 0.452 7 K N -0.019 120.284 120.400 -0.163 0.000 2.057 7 K HA -0.032 4.288 4.320 -0.000 0.000 0.207 7 K C 2.127 178.289 176.600 -0.731 0.000 1.049 7 K CA 1.104 57.231 56.287 -0.267 0.000 0.931 7 K CB -0.113 32.364 32.500 -0.037 0.000 0.714 7 K HN 0.060 nan 8.250 nan 0.000 0.440 8 A N 1.196 123.397 122.820 -1.032 0.000 1.933 8 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 8 A C 2.137 179.459 177.584 -0.436 0.000 1.175 8 A CA 1.456 52.815 52.037 -1.129 0.000 0.628 8 A CB -0.422 18.186 19.000 -0.653 0.000 0.814 8 A HN 0.256 nan 8.150 nan 0.000 0.444 9 Q N 0.252 119.883 119.800 -0.282 0.000 2.050 9 Q HA -0.222 4.118 4.340 -0.000 0.000 0.202 9 Q C 1.964 177.892 176.000 -0.120 0.000 0.980 9 Q CA 2.217 57.935 55.803 -0.141 0.000 0.840 9 Q CB -0.247 28.427 28.738 -0.106 0.000 0.898 9 Q HN 0.888 nan 8.270 nan 0.000 0.424 10 E N -0.627 119.477 120.200 -0.159 0.000 2.152 10 E HA -0.223 4.127 4.350 -0.000 0.000 0.192 10 E C 1.785 178.274 176.600 -0.185 0.000 0.983 10 E CA 1.226 57.538 56.400 -0.147 0.000 0.818 10 E CB -0.248 29.382 29.700 -0.117 0.000 0.758 10 E HN 0.373 nan 8.360 nan 0.000 0.467 11 E N 0.938 121.040 120.200 -0.163 0.000 2.051 11 E HA -0.281 4.069 4.350 -0.000 0.000 0.192 11 E C 1.989 178.522 176.600 -0.112 0.000 0.991 11 E CA 1.722 58.085 56.400 -0.061 0.000 0.799 11 E CB -0.281 29.490 29.700 0.117 0.000 0.748 11 E HN 0.531 nan 8.360 nan 0.000 0.449 12 H N -0.032 118.942 119.070 -0.160 0.000 2.389 12 H HA 0.015 4.571 4.556 -0.000 0.000 0.299 12 H C 1.922 177.011 175.328 -0.399 0.000 1.081 12 H CA 1.823 57.770 56.048 -0.169 0.000 1.345 12 H CB 0.040 29.745 29.762 -0.094 0.000 1.393 12 H HN 0.303 nan 8.280 nan 0.000 0.520 13 E N -0.038 119.988 120.200 -0.290 0.000 2.160 13 E HA -0.196 4.154 4.350 -0.000 0.000 0.195 13 E C 1.665 177.938 176.600 -0.544 0.000 0.991 13 E CA 1.364 57.551 56.400 -0.355 0.000 0.810 13 E CB 0.169 29.758 29.700 -0.184 0.000 0.742 13 E HN 0.483 nan 8.360 nan 0.000 0.466 14 K N -1.055 118.991 120.400 -0.591 0.000 2.121 14 K HA -0.022 4.298 4.320 -0.000 0.000 0.203 14 K C 1.383 177.650 176.600 -0.556 0.000 1.041 14 K CA 0.893 56.789 56.287 -0.652 0.000 0.969 14 K CB 0.135 32.030 32.500 -1.009 0.000 0.799 14 K HN 0.133 nan 8.250 nan 0.000 0.456 15 Y N -0.236 119.916 120.300 -0.248 0.000 2.458 15 Y HA 0.198 4.748 4.550 -0.000 0.000 0.256 15 Y C -0.300 175.500 175.900 -0.166 0.000 1.159 15 Y CA -0.396 57.621 58.100 -0.139 0.000 1.261 15 Y CB -0.339 38.086 38.460 -0.058 0.000 1.119 15 Y HN 0.110 nan 8.280 nan 0.000 0.524 16 H N -0.212 118.657 119.070 -0.335 0.000 2.626 16 H HA -0.151 4.405 4.556 -0.000 0.000 0.317 16 H C 0.081 175.252 175.328 -0.262 0.000 1.140 16 H CA 0.606 56.180 56.048 -0.790 0.000 1.134 16 H CB -1.533 28.001 29.762 -0.380 0.000 1.486 16 H HN 0.214 nan 8.280 nan 0.000 0.417 17 S N 1.309 117.043 115.700 0.056 0.000 2.568 17 S HA 0.037 4.507 4.470 -0.000 0.000 0.282 17 S C 1.188 175.988 174.600 0.332 0.000 1.338 17 S CA -0.639 57.701 58.200 0.234 0.000 1.045 17 S CB 0.871 64.227 63.200 0.261 0.000 0.873 17 S HN 0.337 nan 8.310 nan 0.000 0.516 18 N N 2.359 121.166 118.700 0.179 0.000 2.371 18 N HA 0.021 4.761 4.740 -0.000 0.000 0.243 18 N C 1.470 177.056 175.510 0.126 0.000 1.287 18 N CA -0.222 52.901 53.050 0.121 0.000 0.911 18 N CB 0.266 38.722 38.487 -0.051 0.000 1.142 18 N HN 0.892 nan 8.380 nan 0.000 0.451 19 W N 1.543 122.889 121.300 0.077 0.000 2.402 19 W HA -0.041 4.619 4.660 -0.000 0.000 0.286 19 W C 1.189 177.743 176.519 0.058 0.000 1.221 19 W CA 0.213 57.587 57.345 0.048 0.000 1.257 19 W CB -0.570 28.899 29.460 0.014 0.000 1.120 19 W HN 0.443 nan 8.180 nan 0.000 0.551 20 R N 1.145 121.211 120.500 -0.724 0.000 2.081 20 R HA -0.091 4.249 4.340 -0.000 0.000 0.235 20 R C 2.840 179.038 176.300 -0.170 0.000 1.131 20 R CA 2.151 57.870 56.100 -0.635 0.000 0.960 20 R CB -0.826 28.964 30.300 -0.850 0.000 0.856 20 R HN 0.215 nan 8.270 nan 0.000 0.436 21 A N 0.947 123.690 122.820 -0.129 0.000 1.902 21 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 21 A C 2.160 179.801 177.584 0.094 0.000 1.181 21 A CA 1.480 53.505 52.037 -0.020 0.000 0.623 21 A CB -0.409 18.593 19.000 0.004 0.000 0.818 21 A HN 0.199 nan 8.150 nan 0.000 0.443 22 M N -0.740 118.973 119.600 0.189 0.000 2.254 22 M HA -0.056 4.423 4.480 -0.000 0.000 0.265 22 M C 2.512 178.990 176.300 0.298 0.000 1.066 22 M CA 1.141 56.646 55.300 0.343 0.000 1.123 22 M CB -0.415 32.352 32.600 0.277 0.000 1.388 22 M HN 0.475 nan 8.290 nan 0.000 0.425 23 A N -0.297 122.653 122.820 0.216 0.000 1.902 23 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 23 A C 2.311 179.968 177.584 0.122 0.000 1.181 23 A CA 2.283 54.429 52.037 0.182 0.000 0.623 23 A CB -0.809 18.351 19.000 0.266 0.000 0.818 23 A HN 0.445 nan 8.150 nan 0.000 0.443 24 S N -0.600 115.149 115.700 0.082 0.000 2.357 24 S HA -0.135 4.335 4.470 -0.000 0.000 0.221 24 S C 1.686 176.243 174.600 -0.073 0.000 1.031 24 S CA 1.427 59.633 58.200 0.010 0.000 0.982 24 S CB -0.458 62.720 63.200 -0.037 0.000 0.853 24 S HN 0.530 nan 8.310 nan 0.000 0.458 25 D N 0.541 120.867 120.400 -0.123 0.000 2.117 25 D HA -0.023 4.617 4.640 -0.000 0.000 0.197 25 D C 0.799 176.713 176.300 -0.644 0.000 0.987 25 D CA 1.125 54.876 54.000 -0.416 0.000 0.829 25 D CB -0.271 40.194 40.800 -0.559 0.000 0.961 25 D HN 0.523 nan 8.370 nan 0.000 0.460 26 F N 0.289 120.242 119.950 0.005 0.000 2.647 26 F HA 0.245 4.772 4.527 -0.000 0.000 0.300 26 F C 0.337 176.121 175.800 -0.026 0.000 1.106 26 F CA -0.513 57.485 58.000 -0.003 0.000 1.313 26 F CB -0.381 38.621 39.000 0.003 0.000 1.007 26 F HN -0.243 nan 8.300 nan 0.000 0.536 27 N N 2.115 120.844 118.700 0.049 0.000 2.688 27 N HA -0.204 4.536 4.740 -0.000 0.000 0.258 27 N C -0.804 174.670 175.510 -0.060 0.000 1.016 27 N CA 0.579 53.638 53.050 0.015 0.000 0.747 27 N CB -1.120 37.379 38.487 0.020 0.000 0.895 27 N HN 0.356 nan 8.380 nan 0.000 0.543 28 L N 0.635 121.811 121.223 -0.079 0.000 2.334 28 L HA 0.567 4.907 4.340 -0.000 0.000 0.273 28 L C -1.794 174.946 176.870 -0.216 0.000 1.013 28 L CA -1.825 52.836 54.840 -0.299 0.000 0.816 28 L CB 1.740 43.684 42.059 -0.192 0.000 1.278 28 L HN -0.095 nan 8.230 nan 0.000 0.431 29 P HA 0.135 nan 4.420 nan 0.000 0.271 29 P C -2.377 174.892 177.300 -0.051 0.000 1.218 29 P CA -1.388 61.640 63.100 -0.121 0.000 0.780 29 P CB 0.493 32.150 31.700 -0.072 0.000 0.901 30 P HA -0.195 nan 4.420 nan 0.000 0.217 30 P C 1.682 178.892 177.300 -0.150 0.000 1.151 30 P CA 0.969 64.075 63.100 0.010 0.000 0.849 30 P CB -0.106 31.585 31.700 -0.015 0.000 0.787 31 V N -0.607 119.229 119.914 -0.130 0.000 2.407 31 V HA -0.200 3.920 4.120 -0.000 0.000 0.248 31 V C 2.090 178.131 176.094 -0.088 0.000 1.055 31 V CA 1.864 64.085 62.300 -0.132 0.000 1.049 31 V CB -0.829 30.953 31.823 -0.068 0.000 0.662 31 V HN -0.078 nan 8.190 nan 0.000 0.455 32 V N 0.344 120.229 119.914 -0.049 0.000 2.379 32 V HA -0.133 3.987 4.120 -0.000 0.000 0.245 32 V C 2.799 178.870 176.094 -0.037 0.000 1.044 32 V CA 1.939 64.223 62.300 -0.026 0.000 1.036 32 V CB -1.077 30.718 31.823 -0.046 0.000 0.664 32 V HN 0.637 nan 8.190 nan 0.000 0.453 33 A N -0.007 122.804 122.820 -0.015 0.000 1.902 33 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 33 A C 2.234 179.838 177.584 0.034 0.000 1.181 33 A CA 1.884 53.955 52.037 0.058 0.000 0.623 33 A CB -0.425 18.702 19.000 0.212 0.000 0.818 33 A HN 0.554 nan 8.150 nan 0.000 0.443 34 K N -0.639 119.710 120.400 -0.086 0.000 2.283 34 K HA -0.137 4.183 4.320 -0.000 0.000 0.202 34 K C 1.919 178.443 176.600 -0.128 0.000 1.048 34 K CA 1.312 57.478 56.287 -0.202 0.000 0.948 34 K CB 0.003 32.199 32.500 -0.507 0.000 0.742 34 K HN 0.497 nan 8.250 nan 0.000 0.458 35 E N 1.499 121.638 120.200 -0.101 0.000 2.158 35 E HA -0.051 4.299 4.350 -0.000 0.000 0.191 35 E C 1.631 178.182 176.600 -0.081 0.000 0.982 35 E CA 0.814 57.168 56.400 -0.077 0.000 0.823 35 E CB -0.049 29.619 29.700 -0.053 0.000 0.766 35 E HN 0.218 nan 8.360 nan 0.000 0.468 36 I N -0.307 120.204 120.570 -0.099 0.000 2.226 36 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 36 I C 2.071 178.032 176.117 -0.259 0.000 1.100 36 I CA 0.761 61.962 61.300 -0.164 0.000 1.374 36 I CB -0.192 37.695 38.000 -0.187 0.000 1.057 36 I HN 0.050 nan 8.210 nan 0.000 0.413 37 V N 1.055 120.836 119.914 -0.222 0.000 2.307 37 V HA -0.270 3.850 4.120 -0.000 0.000 0.245 37 V C 2.740 178.801 176.094 -0.055 0.000 1.045 37 V CA 1.955 64.153 62.300 -0.169 0.000 1.024 37 V CB -1.010 30.824 31.823 0.018 0.000 0.651 37 V HN 0.488 nan 8.190 nan 0.000 0.449 38 A N -0.230 122.561 122.820 -0.048 0.000 1.978 38 A HA -0.214 4.106 4.320 -0.000 0.000 0.220 38 A C 2.406 179.979 177.584 -0.018 0.000 1.170 38 A CA 2.270 54.291 52.037 -0.027 0.000 0.636 38 A CB -0.617 18.358 19.000 -0.043 0.000 0.810 38 A HN 0.534 nan 8.150 nan 0.000 0.448 39 S N -1.683 113.997 115.700 -0.032 0.000 2.453 39 S HA -0.043 4.427 4.470 -0.000 0.000 0.231 39 S C 0.930 175.539 174.600 0.015 0.000 1.005 39 S CA 0.458 58.649 58.200 -0.015 0.000 0.949 39 S CB -0.725 62.458 63.200 -0.027 0.000 0.774 39 S HN 0.651 nan 8.310 nan 0.000 0.510 40 C N 3.105 122.426 119.300 0.035 0.000 2.514 40 C HA 0.219 4.679 4.460 -0.000 0.000 0.392 40 C C 1.371 176.420 174.990 0.099 0.000 1.294 40 C CA -0.745 58.344 59.018 0.117 0.000 1.957 40 C CB -0.376 27.532 27.740 0.279 0.000 2.541 40 C HN 0.399 nan 8.230 nan 0.000 0.569 41 D N 2.471 122.921 120.400 0.084 0.000 2.312 41 D HA -0.047 4.593 4.640 -0.000 0.000 0.211 41 D C 1.509 177.828 176.300 0.032 0.000 0.964 41 D CA 1.037 55.066 54.000 0.049 0.000 0.877 41 D CB 0.142 40.963 40.800 0.036 0.000 0.924 41 D HN 0.623 nan 8.370 nan 0.000 0.515 42 K N -0.205 120.216 120.400 0.034 0.000 2.426 42 K HA 0.096 4.416 4.320 -0.000 0.000 0.193 42 K C 0.818 177.394 176.600 -0.039 0.000 1.028 42 K CA 0.041 56.290 56.287 -0.064 0.000 1.047 42 K CB 0.239 32.571 32.500 -0.281 0.000 0.821 42 K HN 0.156 nan 8.250 nan 0.000 0.513 43 C N 0.240 119.576 119.300 0.059 0.000 3.017 43 C HA 0.539 4.999 4.460 -0.000 0.000 0.380 43 C C -0.568 174.464 174.990 0.071 0.000 1.583 43 C CA -0.838 58.231 59.018 0.086 0.000 1.616 43 C CB 1.933 29.794 27.740 0.202 0.000 2.145 43 C HN 0.278 nan 8.230 nan 0.000 0.466 44 Q N 0.177 120.027 119.800 0.083 0.000 2.426 44 Q HA 0.424 4.764 4.340 -0.000 0.000 0.278 44 Q C -1.526 174.531 176.000 0.095 0.000 1.007 44 Q CA -0.459 55.384 55.803 0.066 0.000 0.850 44 Q CB 1.954 30.720 28.738 0.048 0.000 1.427 44 Q HN 0.598 nan 8.270 nan 0.000 0.391 45 L N 1.767 123.039 121.223 0.082 0.000 2.461 45 L HA 0.174 4.514 4.340 -0.000 0.000 0.272 45 L C 0.679 177.652 176.870 0.172 0.000 1.197 45 L CA 0.526 55.438 54.840 0.121 0.000 0.836 45 L CB 0.163 42.242 42.059 0.033 0.000 1.105 45 L HN 0.604 nan 8.230 nan 0.000 0.477 57 S N 4.045 119.709 115.700 -0.061 0.000 2.549 57 S HA 0.308 4.778 4.470 -0.000 0.000 0.283 57 S C -1.352 173.227 174.600 -0.034 0.000 1.320 57 S CA -0.278 57.905 58.200 -0.027 0.000 1.058 57 S CB 0.958 64.163 63.200 0.008 0.000 0.882 57 S HN 0.671 nan 8.310 nan 0.000 0.498 58 P HA 0.017 nan 4.420 nan 0.000 0.223 58 P C 0.903 178.329 177.300 0.210 0.000 1.144 58 P CA 0.952 64.114 63.100 0.102 0.000 0.783 58 P CB -0.032 31.720 31.700 0.085 0.000 0.771 59 G N -1.695 107.202 108.800 0.163 0.000 3.393 59 G HA2 0.196 4.156 3.960 -0.000 0.000 0.255 59 G HA3 0.196 4.156 3.960 -0.000 0.000 0.255 59 G C 0.249 175.346 174.900 0.328 0.000 1.097 59 G CA -0.162 45.102 45.100 0.273 0.000 0.780 59 G HN 0.199 nan 8.290 nan 0.000 0.540 60 I N 0.742 121.397 120.570 0.142 0.000 2.342 60 I HA 0.393 4.563 4.170 -0.000 0.000 0.291 60 I C -0.797 175.338 176.117 0.029 0.000 1.010 60 I CA -0.698 60.676 61.300 0.124 0.000 1.308 60 I CB 1.043 39.023 38.000 -0.034 0.000 1.400 60 I HN 0.003 nan 8.210 nan 0.000 0.488 61 W N 4.747 126.096 121.300 0.082 0.000 2.819 61 W HA 0.488 5.148 4.660 -0.000 0.000 0.337 61 W C -0.346 176.212 176.519 0.064 0.000 1.077 61 W CA -0.461 56.932 57.345 0.080 0.000 1.226 61 W CB 1.288 30.824 29.460 0.126 0.000 1.419 61 W HN 0.323 nan 8.180 nan 0.000 0.502 62 Q N 2.119 122.068 119.800 0.249 0.000 2.293 62 Q HA 0.591 4.931 4.340 -0.000 0.000 0.261 62 Q C -1.487 174.598 176.000 0.141 0.000 0.960 62 Q CA -0.992 54.895 55.803 0.139 0.000 0.882 62 Q CB 1.764 30.523 28.738 0.035 0.000 1.275 62 Q HN 0.421 nan 8.270 nan 0.000 0.445 63 L N 3.260 124.490 121.223 0.012 0.000 2.341 63 L HA 0.570 4.910 4.340 -0.000 0.000 0.278 63 L C -1.127 175.611 176.870 -0.221 0.000 1.005 63 L CA 0.035 54.846 54.840 -0.049 0.000 0.818 63 L CB 1.807 43.806 42.059 -0.100 0.000 1.259 63 L HN 0.631 nan 8.230 nan 0.000 0.418 64 D N 1.582 121.991 120.400 0.015 0.000 2.615 64 D HA 0.510 5.150 4.640 -0.000 0.000 0.267 64 D C -1.661 174.767 176.300 0.215 0.000 1.236 64 D CA -0.129 53.954 54.000 0.138 0.000 0.839 64 D CB 2.097 42.926 40.800 0.049 0.000 1.380 64 D HN 0.544 nan 8.370 nan 0.000 0.433 65 C N 0.166 119.575 119.300 0.182 0.000 2.561 65 C HA 0.910 5.370 4.460 -0.000 0.000 0.319 65 C C -0.054 174.849 174.990 -0.145 0.000 1.198 65 C CA -0.285 58.706 59.018 -0.045 0.000 1.665 65 C CB 1.495 29.158 27.740 -0.128 0.000 2.258 65 C HN 0.556 nan 8.230 nan 0.000 0.493 66 T N 0.523 114.898 114.554 -0.297 0.000 2.864 66 T HA 0.614 4.964 4.350 -0.000 0.000 0.299 66 T C -1.730 172.678 174.700 -0.487 0.000 1.166 66 T CA -0.384 61.553 62.100 -0.272 0.000 1.007 66 T CB 0.950 69.765 68.868 -0.089 0.000 1.219 66 T HN 0.797 nan 8.240 nan 0.000 0.506 67 H N 0.785 119.852 119.070 -0.005 0.000 2.622 67 H HA 0.867 5.423 4.556 -0.000 0.000 0.363 67 H C -1.116 174.210 175.328 -0.004 0.000 1.151 67 H CA -0.756 55.287 56.048 -0.009 0.000 1.184 67 H CB 1.748 31.504 29.762 -0.010 0.000 1.643 67 H HN 0.391 nan 8.280 nan 0.000 0.531 68 L N 1.139 122.426 121.223 0.108 0.000 2.565 68 L HA 0.243 4.583 4.340 -0.000 0.000 0.261 68 L C -0.359 176.544 176.870 0.054 0.000 0.932 68 L CA -0.177 54.701 54.840 0.064 0.000 0.878 68 L CB 1.640 43.720 42.059 0.036 0.000 1.333 68 L HN 0.932 nan 8.230 nan 0.000 0.409 69 E N 3.415 123.641 120.200 0.044 0.000 2.539 69 E HA -0.244 4.106 4.350 -0.000 0.000 0.253 69 E C 0.975 177.595 176.600 0.034 0.000 1.145 69 E CA 0.919 57.340 56.400 0.034 0.000 0.738 69 E CB -1.291 28.428 29.700 0.033 0.000 1.308 69 E HN 1.300 nan 8.360 nan 0.000 0.409 70 G N -0.185 108.641 108.800 0.043 0.000 2.155 70 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.257 70 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.257 70 G C 0.118 175.051 174.900 0.055 0.000 0.983 70 G CA 0.980 46.102 45.100 0.038 0.000 0.676 70 G HN 0.260 nan 8.290 nan 0.000 0.528 71 K N -0.595 119.845 120.400 0.066 0.000 2.281 71 K HA 0.661 4.981 4.320 -0.000 0.000 0.242 71 K C -0.078 176.551 176.600 0.048 0.000 0.971 71 K CA -0.948 55.367 56.287 0.047 0.000 0.834 71 K CB 2.652 35.161 32.500 0.015 0.000 1.181 71 K HN 0.016 nan 8.250 nan 0.000 0.435 72 V N 3.140 123.052 119.914 -0.003 0.000 2.407 72 V HA 0.341 4.461 4.120 -0.000 0.000 0.278 72 V C -0.044 175.969 176.094 -0.135 0.000 1.037 72 V CA -0.583 61.651 62.300 -0.110 0.000 0.900 72 V CB 0.728 32.491 31.823 -0.099 0.000 0.983 72 V HN 0.565 nan 8.190 nan 0.000 0.459 73 I N 5.747 126.202 120.570 -0.193 0.000 2.382 73 I HA 0.325 4.495 4.170 -0.000 0.000 0.286 73 I C -0.672 175.328 176.117 -0.195 0.000 1.002 73 I CA -0.656 60.554 61.300 -0.150 0.000 1.135 73 I CB 1.700 39.637 38.000 -0.104 0.000 1.288 73 I HN 0.401 nan 8.210 nan 0.000 0.448 74 L N 9.010 130.084 121.223 -0.248 0.000 2.265 74 L HA 0.486 4.826 4.340 -0.000 0.000 0.288 74 L C -0.513 176.157 176.870 -0.333 0.000 1.058 74 L CA -0.101 54.528 54.840 -0.351 0.000 0.809 74 L CB 1.218 42.902 42.059 -0.624 0.000 1.179 74 L HN 0.278 nan 8.230 nan 0.000 0.429 75 V N 5.010 124.832 119.914 -0.152 0.000 2.495 75 V HA 0.843 4.963 4.120 -0.000 0.000 0.298 75 V C 0.095 176.244 176.094 0.092 0.000 1.031 75 V CA -0.526 61.757 62.300 -0.028 0.000 0.871 75 V CB 1.304 33.113 31.823 -0.024 0.000 0.988 75 V HN 0.952 nan 8.190 nan 0.000 0.432 76 A N 4.504 127.474 122.820 0.251 0.000 2.331 76 A HA 0.888 5.208 4.320 -0.000 0.000 0.320 76 A C -0.943 176.873 177.584 0.387 0.000 1.138 76 A CA -0.546 51.737 52.037 0.411 0.000 0.790 76 A CB 1.606 20.971 19.000 0.608 0.000 1.206 76 A HN 0.685 nan 8.150 nan 0.000 0.470 77 V N 3.192 123.311 119.914 0.342 0.000 2.487 77 V HA 0.269 4.389 4.120 -0.000 0.000 0.298 77 V C 0.044 176.072 176.094 -0.109 0.000 1.028 77 V CA -0.556 61.812 62.300 0.114 0.000 0.860 77 V CB 1.623 33.444 31.823 -0.003 0.000 0.991 77 V HN 0.970 nan 8.190 nan 0.000 0.427 78 H N 4.333 123.030 119.070 -0.623 0.000 3.067 78 H HA 0.181 4.737 4.556 -0.000 0.000 0.265 78 H C 0.892 175.887 175.328 -0.555 0.000 1.234 78 H CA -0.309 55.023 56.048 -1.193 0.000 1.452 78 H CB 1.310 30.291 29.762 -1.302 0.000 1.527 78 H HN 0.574 nan 8.280 nan 0.000 0.486 79 V N 5.008 124.529 119.914 -0.653 0.000 2.277 79 V HA -0.391 3.729 4.120 -0.000 0.000 0.253 79 V C 2.673 178.488 176.094 -0.466 0.000 1.067 79 V CA 2.286 64.317 62.300 -0.448 0.000 1.047 79 V CB -1.129 30.484 31.823 -0.350 0.000 0.649 79 V HN 0.840 nan 8.190 nan 0.000 0.447 80 A N 0.285 122.683 122.820 -0.703 0.000 1.930 80 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 80 A C 2.456 179.878 177.584 -0.269 0.000 1.175 80 A CA 2.392 54.165 52.037 -0.440 0.000 0.627 80 A CB -0.505 18.254 19.000 -0.402 0.000 0.815 80 A HN 0.738 nan 8.150 nan 0.000 0.443 81 S N -3.191 112.346 115.700 -0.271 0.000 2.475 81 S HA 0.411 4.881 4.470 -0.000 0.000 0.224 81 S C 1.537 176.133 174.600 -0.007 0.000 1.042 81 S CA 1.174 59.359 58.200 -0.024 0.000 0.935 81 S CB 0.106 63.391 63.200 0.141 0.000 0.801 81 S HN 1.866 nan 8.310 nan 0.000 0.509 82 G N 0.377 109.154 108.800 -0.037 0.000 2.176 82 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.232 82 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.232 82 G C -0.043 174.950 174.900 0.155 0.000 0.986 82 G CA 0.070 45.194 45.100 0.039 0.000 0.643 82 G HN 0.782 nan 8.290 nan 0.000 0.522 83 Y N 1.335 121.623 120.300 -0.020 0.000 2.683 83 Y HA 0.508 5.058 4.550 -0.000 0.000 0.340 83 Y C 0.603 176.513 175.900 0.017 0.000 1.245 83 Y CA 0.441 58.538 58.100 -0.006 0.000 1.485 83 Y CB 0.264 38.613 38.460 -0.184 0.000 1.328 83 Y HN 0.262 nan 8.280 nan 0.000 0.603 84 I N 4.296 124.450 120.570 -0.692 0.000 3.042 84 I HA 0.432 4.602 4.170 -0.000 0.000 0.310 84 I C -1.060 174.712 176.117 -0.575 0.000 1.117 84 I CA -1.055 59.966 61.300 -0.465 0.000 1.003 84 I CB 2.368 40.161 38.000 -0.345 0.000 1.228 84 I HN 0.630 nan 8.210 nan 0.000 0.443 85 E N 2.200 122.354 120.200 -0.078 0.000 2.335 85 E HA 0.787 5.137 4.350 -0.000 0.000 0.280 85 E C -1.801 174.955 176.600 0.260 0.000 0.918 85 E CA -0.552 55.921 56.400 0.121 0.000 0.765 85 E CB 2.484 32.364 29.700 0.299 0.000 1.218 85 E HN 0.732 nan 8.360 nan 0.000 0.425 86 A N 3.409 126.374 122.820 0.243 0.000 2.602 86 A HA 0.818 5.138 4.320 -0.000 0.000 0.290 86 A C -1.401 176.301 177.584 0.196 0.000 1.114 86 A CA -0.561 51.588 52.037 0.187 0.000 0.683 86 A CB 2.129 21.157 19.000 0.046 0.000 1.281 86 A HN 0.591 nan 8.150 nan 0.000 0.416 87 E N -0.312 119.932 120.200 0.073 0.000 2.388 87 E HA 0.442 4.792 4.350 -0.000 0.000 0.282 87 E C -1.869 174.727 176.600 -0.007 0.000 1.026 87 E CA -0.639 55.813 56.400 0.087 0.000 0.820 87 E CB 1.973 31.808 29.700 0.225 0.000 1.226 87 E HN 0.558 nan 8.360 nan 0.000 0.432 88 V N 4.878 124.800 119.914 0.014 0.000 2.439 88 V HA 0.231 4.351 4.120 -0.000 0.000 0.271 88 V C 0.428 176.515 176.094 -0.010 0.000 1.040 88 V CA 0.063 62.354 62.300 -0.015 0.000 1.002 88 V CB -0.238 31.582 31.823 -0.005 0.000 1.000 88 V HN 0.431 nan 8.190 nan 0.000 0.477 89 I N 3.320 123.866 120.570 -0.040 0.000 2.525 89 I HA 0.522 4.692 4.170 -0.000 0.000 0.301 89 I C -1.811 174.286 176.117 -0.033 0.000 0.992 89 I CA -2.411 58.874 61.300 -0.026 0.000 1.162 89 I CB 1.601 39.571 38.000 -0.050 0.000 1.332 89 I HN 0.285 nan 8.210 nan 0.000 0.458 90 P HA -0.104 nan 4.420 nan 0.000 0.215 90 P C 0.020 177.302 177.300 -0.030 0.000 1.163 90 P CA 1.603 64.685 63.100 -0.030 0.000 0.894 90 P CB 0.155 31.836 31.700 -0.032 0.000 0.791 91 A N -1.580 121.218 122.820 -0.037 0.000 2.572 91 A HA 0.342 4.662 4.320 -0.000 0.000 0.295 91 A C -0.717 176.830 177.584 -0.061 0.000 1.072 91 A CA -0.499 51.515 52.037 -0.038 0.000 0.691 91 A CB 0.749 19.729 19.000 -0.034 0.000 1.291 91 A HN -0.096 nan 8.150 nan 0.000 0.404 92 E N 1.507 121.669 120.200 -0.064 0.000 2.467 92 E HA 0.182 4.532 4.350 -0.000 0.000 0.321 92 E C 0.068 176.590 176.600 -0.130 0.000 1.388 92 E CA 0.216 56.545 56.400 -0.117 0.000 1.508 92 E CB -0.266 29.385 29.700 -0.083 0.000 1.250 92 E HN 0.638 nan 8.360 nan 0.000 0.500 93 T N -3.071 111.418 114.554 -0.110 0.000 2.855 93 T HA 0.392 4.742 4.350 -0.000 0.000 0.281 93 T C 1.371 176.019 174.700 -0.087 0.000 1.007 93 T CA -0.506 61.541 62.100 -0.089 0.000 1.009 93 T CB 1.862 70.697 68.868 -0.054 0.000 0.983 93 T HN 0.109 nan 8.240 nan 0.000 0.455 94 G N 0.614 109.372 108.800 -0.071 0.000 2.503 94 G HA2 -0.280 3.679 3.960 -0.000 0.000 0.221 94 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.221 94 G C 1.222 176.126 174.900 0.006 0.000 1.131 94 G CA 1.163 46.243 45.100 -0.033 0.000 0.756 94 G HN 0.828 nan 8.290 nan 0.000 0.572 95 Q N -0.525 119.275 119.800 -0.001 0.000 2.061 95 Q HA -0.132 4.208 4.340 -0.000 0.000 0.204 95 Q C 2.568 178.598 176.000 0.050 0.000 0.984 95 Q CA 1.360 57.172 55.803 0.015 0.000 0.846 95 Q CB -0.061 28.669 28.738 -0.013 0.000 0.902 95 Q HN 0.379 nan 8.270 nan 0.000 0.421 96 E N -0.503 119.716 120.200 0.032 0.000 2.106 96 E HA -0.119 4.231 4.350 -0.000 0.000 0.192 96 E C 2.002 178.689 176.600 0.145 0.000 0.984 96 E CA 1.351 57.799 56.400 0.081 0.000 0.806 96 E CB -0.180 29.530 29.700 0.018 0.000 0.750 96 E HN 0.367 nan 8.360 nan 0.000 0.458 97 T N 1.058 115.658 114.554 0.076 0.000 2.777 97 T HA -0.091 4.259 4.350 -0.000 0.000 0.266 97 T C 1.928 176.762 174.700 0.224 0.000 1.040 97 T CA 1.436 63.610 62.100 0.124 0.000 1.141 97 T CB -0.157 68.731 68.868 0.035 0.000 0.868 97 T HN 0.256 nan 8.240 nan 0.000 0.444 98 A N 0.430 123.351 122.820 0.169 0.000 1.930 98 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 98 A C 2.099 179.782 177.584 0.165 0.000 1.175 98 A CA 1.344 53.473 52.037 0.152 0.000 0.627 98 A CB -0.924 18.140 19.000 0.106 0.000 0.815 98 A HN 0.573 nan 8.150 nan 0.000 0.443 99 Y N -0.876 119.463 120.300 0.065 0.000 2.242 99 Y HA -0.163 4.387 4.550 -0.000 0.000 0.291 99 Y C 1.922 177.866 175.900 0.074 0.000 1.137 99 Y CA 1.556 59.678 58.100 0.038 0.000 1.181 99 Y CB -0.564 37.916 38.460 0.033 0.000 0.989 99 Y HN 0.340 nan 8.280 nan 0.000 0.527 100 F N -0.044 119.896 119.950 -0.017 0.000 2.102 100 F HA -0.225 4.302 4.527 -0.000 0.000 0.298 100 F C 2.036 177.771 175.800 -0.109 0.000 1.105 100 F CA 1.695 59.646 58.000 -0.082 0.000 1.239 100 F CB -0.633 38.386 39.000 0.032 0.000 0.991 100 F HN 0.065 nan 8.300 nan 0.000 0.474 101 L N -0.347 120.915 121.223 0.065 0.000 2.017 101 L HA -0.261 4.079 4.340 -0.000 0.000 0.208 101 L C 2.578 179.353 176.870 -0.158 0.000 1.073 101 L CA 1.222 56.038 54.840 -0.040 0.000 0.745 101 L CB -0.680 41.432 42.059 0.088 0.000 0.894 101 L HN 0.241 nan 8.230 nan 0.000 0.432 102 L N -0.405 120.734 121.223 -0.139 0.000 2.013 102 L HA -0.305 4.035 4.340 -0.000 0.000 0.212 102 L C 2.701 179.422 176.870 -0.248 0.000 1.073 102 L CA 1.626 56.371 54.840 -0.158 0.000 0.753 102 L CB -0.314 41.634 42.059 -0.185 0.000 0.890 102 L HN 0.285 nan 8.230 nan 0.000 0.432 103 K N -0.655 119.502 120.400 -0.405 0.000 2.057 103 K HA -0.230 4.090 4.320 -0.000 0.000 0.207 103 K C 1.951 178.337 176.600 -0.356 0.000 1.049 103 K CA 1.204 57.243 56.287 -0.412 0.000 0.931 103 K CB -0.272 31.912 32.500 -0.528 0.000 0.714 103 K HN 0.120 nan 8.250 nan 0.000 0.440 104 L N 1.247 122.205 121.223 -0.442 0.000 1.994 104 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 104 L C 2.269 178.985 176.870 -0.257 0.000 1.071 104 L CA 1.866 56.474 54.840 -0.388 0.000 0.745 104 L CB -0.744 40.980 42.059 -0.557 0.000 0.892 104 L HN 0.131 nan 8.230 nan 0.000 0.431 105 A N -0.700 121.988 122.820 -0.220 0.000 1.978 105 A HA -0.114 4.206 4.320 -0.000 0.000 0.220 105 A C 2.149 179.687 177.584 -0.077 0.000 1.170 105 A CA 1.573 53.539 52.037 -0.117 0.000 0.636 105 A CB -1.474 17.501 19.000 -0.041 0.000 0.810 105 A HN 0.551 nan 8.150 nan 0.000 0.448 106 G N -1.717 107.022 108.800 -0.101 0.000 2.920 106 G HA2 0.105 4.065 3.960 -0.000 0.000 0.208 106 G HA3 0.105 4.065 3.960 -0.000 0.000 0.208 106 G C 1.388 176.181 174.900 -0.178 0.000 1.159 106 G CA 0.627 45.673 45.100 -0.090 0.000 0.784 106 G HN 0.548 nan 8.290 nan 0.000 0.535 107 R N -1.473 118.870 120.500 -0.261 0.000 2.164 107 R HA 0.232 4.572 4.340 -0.000 0.000 0.198 107 R C -0.246 175.636 176.300 -0.696 0.000 1.028 107 R CA -0.119 55.673 56.100 -0.512 0.000 1.083 107 R CB 0.409 30.380 30.300 -0.549 0.000 1.026 107 R HN 0.296 nan 8.270 nan 0.000 0.514 108 W N 1.038 122.281 121.300 -0.096 0.000 2.882 108 W HA 0.435 5.095 4.660 0.000 0.000 0.345 108 W C -2.190 174.323 176.519 -0.010 0.000 1.125 108 W CA -2.462 54.868 57.345 -0.025 0.000 1.167 108 W CB 1.199 30.719 29.460 0.100 0.000 1.431 108 W HN -0.102 nan 8.180 nan 0.000 0.543 109 P HA 0.051 nan 4.420 nan 0.000 0.237 109 P C -0.351 177.103 177.300 0.257 0.000 1.788 109 P CA 0.254 63.476 63.100 0.203 0.000 1.061 109 P CB -0.125 31.676 31.700 0.170 0.000 1.967 110 V N 4.788 124.805 119.914 0.172 0.000 2.439 110 V HA 0.032 4.152 4.120 -0.000 0.000 0.271 110 V C 1.455 177.631 176.094 0.137 0.000 1.040 110 V CA 0.550 62.930 62.300 0.132 0.000 1.002 110 V CB 0.771 32.496 31.823 -0.163 0.000 1.000 110 V HN 0.285 nan 8.190 nan 0.000 0.477 111 K N 2.309 122.831 120.400 0.204 0.000 2.329 111 K HA 0.249 4.569 4.320 -0.000 0.000 0.198 111 K C 0.531 177.215 176.600 0.139 0.000 1.085 111 K CA 0.518 56.889 56.287 0.140 0.000 0.961 111 K CB 0.714 33.292 32.500 0.129 0.000 0.971 111 K HN 0.617 nan 8.250 nan 0.000 0.502 112 T N 1.051 115.726 114.554 0.202 0.000 2.921 112 T HA 0.444 4.794 4.350 -0.000 0.000 0.297 112 T C -1.108 173.748 174.700 0.260 0.000 1.013 112 T CA -0.549 61.664 62.100 0.189 0.000 0.990 112 T CB 2.655 71.637 68.868 0.191 0.000 1.023 112 T HN -0.311 nan 8.240 nan 0.000 0.447 113 V N 3.620 123.642 119.914 0.178 0.000 2.409 113 V HA 0.412 4.532 4.120 -0.000 0.000 0.291 113 V C -0.730 175.427 176.094 0.105 0.000 1.020 113 V CA -0.806 61.606 62.300 0.186 0.000 0.848 113 V CB 1.241 33.128 31.823 0.106 0.000 0.990 113 V HN 0.846 nan 8.190 nan 0.000 0.430 114 H N 2.056 121.143 119.070 0.029 0.000 2.458 114 H HA 0.763 5.319 4.556 -0.000 0.000 0.330 114 H C 0.234 175.487 175.328 -0.125 0.000 1.111 114 H CA 0.358 56.388 56.048 -0.029 0.000 1.245 114 H CB 1.776 31.530 29.762 -0.014 0.000 1.456 114 H HN 0.765 nan 8.280 nan 0.000 0.488 115 T N 1.336 115.821 114.554 -0.114 0.000 2.739 115 T HA 0.286 4.636 4.350 -0.000 0.000 0.303 115 T C -1.037 173.572 174.700 -0.152 0.000 1.389 115 T CA -0.940 60.980 62.100 -0.301 0.000 1.001 115 T CB 0.753 69.198 68.868 -0.705 0.000 1.436 115 T HN 0.688 nan 8.240 nan 0.000 0.500 116 D N 0.786 121.119 120.400 -0.111 0.000 2.478 116 D HA 0.240 4.880 4.640 -0.000 0.000 0.274 116 D C 0.991 177.350 176.300 0.099 0.000 1.234 116 D CA -0.377 53.645 54.000 0.037 0.000 1.069 116 D CB 0.099 40.957 40.800 0.098 0.000 1.113 116 D HN 0.555 nan 8.370 nan 0.000 0.571 117 N N -1.658 117.106 118.700 0.106 0.000 2.449 117 N HA 0.093 4.833 4.740 -0.000 0.000 0.191 117 N C 0.864 176.463 175.510 0.148 0.000 1.161 117 N CA -0.088 53.026 53.050 0.108 0.000 0.863 117 N CB -0.530 37.998 38.487 0.069 0.000 0.980 117 N HN 0.546 nan 8.380 nan 0.000 0.458 118 G N 0.245 109.187 108.800 0.235 0.000 2.115 118 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.244 118 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.244 118 G C 0.961 175.923 174.900 0.102 0.000 1.105 118 G CA 0.349 45.571 45.100 0.203 0.000 0.893 118 G HN 0.314 nan 8.290 nan 0.000 0.443 119 S N 2.737 118.454 115.700 0.028 0.000 2.381 119 S HA -0.310 4.160 4.470 -0.000 0.000 0.230 119 S C 2.373 176.954 174.600 -0.032 0.000 1.052 119 S CA 2.454 60.655 58.200 0.002 0.000 1.068 119 S CB -0.370 62.821 63.200 -0.015 0.000 0.918 119 S HN 0.946 nan 8.310 nan 0.000 0.448 120 N N -0.201 118.416 118.700 -0.138 0.000 2.459 120 N HA 0.041 4.781 4.740 -0.000 0.000 0.181 120 N C 1.337 176.746 175.510 -0.169 0.000 1.046 120 N CA 1.195 54.120 53.050 -0.208 0.000 0.904 120 N CB -0.748 37.525 38.487 -0.357 0.000 0.964 120 N HN 0.574 nan 8.380 nan 0.000 0.444 121 F N -0.089 119.875 119.950 0.023 0.000 2.664 121 F HA 0.140 4.667 4.527 -0.000 0.000 0.296 121 F C 1.574 177.391 175.800 0.028 0.000 1.125 121 F CA 0.572 58.589 58.000 0.029 0.000 1.444 121 F CB 0.299 39.316 39.000 0.028 0.000 1.114 121 F HN 0.218 nan 8.300 nan 0.000 0.576 122 T N -3.229 111.433 114.554 0.181 0.000 3.044 122 T HA 0.114 4.464 4.350 -0.000 0.000 0.260 122 T C 0.761 175.506 174.700 0.075 0.000 1.019 122 T CA -0.047 62.122 62.100 0.114 0.000 0.921 122 T CB -0.544 68.378 68.868 0.090 0.000 1.053 122 T HN 0.064 nan 8.240 nan 0.000 0.533 123 S N 2.116 117.854 115.700 0.063 0.000 2.566 123 S HA 0.093 4.563 4.470 -0.000 0.000 0.280 123 S C 1.741 176.370 174.600 0.048 0.000 1.343 123 S CA 0.219 58.443 58.200 0.040 0.000 1.036 123 S CB 0.817 64.030 63.200 0.022 0.000 0.866 123 S HN 0.529 nan 8.310 nan 0.000 0.526 124 T N -1.130 113.446 114.554 0.037 0.000 2.788 124 T HA -0.177 4.173 4.350 -0.000 0.000 0.268 124 T C 1.995 176.722 174.700 0.044 0.000 1.044 124 T CA 1.656 63.780 62.100 0.039 0.000 1.139 124 T CB -1.846 67.040 68.868 0.030 0.000 0.867 124 T HN 0.948 nan 8.240 nan 0.000 0.454 125 T N 0.220 114.797 114.554 0.038 0.000 2.849 125 T HA -0.064 4.286 4.350 -0.000 0.000 0.270 125 T C 1.926 176.661 174.700 0.059 0.000 1.066 125 T CA 1.107 63.231 62.100 0.040 0.000 1.130 125 T CB -0.995 67.890 68.868 0.028 0.000 0.864 125 T HN 0.292 nan 8.240 nan 0.000 0.481 126 V N 1.241 121.198 119.914 0.072 0.000 2.407 126 V HA -0.012 4.108 4.120 -0.000 0.000 0.245 126 V C 2.812 178.964 176.094 0.097 0.000 1.041 126 V CA 1.456 63.816 62.300 0.099 0.000 1.040 126 V CB -0.457 31.444 31.823 0.131 0.000 0.671 126 V HN 0.450 nan 8.190 nan 0.000 0.455 127 K N 0.296 120.747 120.400 0.084 0.000 2.103 127 K HA -0.161 4.159 4.320 -0.000 0.000 0.207 127 K C 2.300 178.951 176.600 0.086 0.000 1.048 127 K CA 1.463 57.796 56.287 0.078 0.000 0.930 127 K CB -0.412 32.126 32.500 0.063 0.000 0.716 127 K HN 0.466 nan 8.250 nan 0.000 0.444 128 A N 1.619 124.488 122.820 0.082 0.000 1.865 128 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 128 A C 2.397 180.059 177.584 0.130 0.000 1.191 128 A CA 2.174 54.267 52.037 0.094 0.000 0.623 128 A CB -0.912 18.128 19.000 0.067 0.000 0.826 128 A HN 0.363 nan 8.150 nan 0.000 0.444 129 A N -1.050 121.834 122.820 0.107 0.000 1.883 129 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 129 A C 2.356 180.046 177.584 0.176 0.000 1.186 129 A CA 1.822 53.933 52.037 0.123 0.000 0.624 129 A CB -1.394 17.657 19.000 0.085 0.000 0.822 129 A HN 0.636 nan 8.150 nan 0.000 0.444 130 C N -0.474 118.906 119.300 0.134 0.000 2.413 130 C HA -0.106 4.353 4.460 -0.000 0.000 0.276 130 C C 2.411 177.475 174.990 0.123 0.000 1.236 130 C CA 1.120 60.208 59.018 0.117 0.000 1.735 130 C CB -1.233 26.561 27.740 0.089 0.000 2.031 130 C HN 0.605 nan 8.230 nan 0.000 0.474 131 D N -0.940 119.535 120.400 0.124 0.000 2.144 131 D HA -0.165 4.475 4.640 -0.000 0.000 0.199 131 D C 1.685 178.062 176.300 0.130 0.000 0.984 131 D CA 1.144 55.206 54.000 0.104 0.000 0.834 131 D CB -0.417 40.441 40.800 0.096 0.000 0.955 131 D HN 0.767 nan 8.370 nan 0.000 0.465 132 W N 1.557 122.864 121.300 0.011 0.000 2.381 132 W HA -0.059 4.601 4.660 -0.000 0.000 0.301 132 W C 2.137 178.656 176.519 -0.000 0.000 1.205 132 W CA 1.999 59.347 57.345 0.006 0.000 1.285 132 W CB -0.055 29.410 29.460 0.008 0.000 1.133 132 W HN -0.070 nan 8.180 nan 0.000 0.521 133 A N -0.153 122.858 122.820 0.319 0.000 2.238 133 A HA 0.353 4.673 4.320 -0.000 0.000 0.208 133 A C 1.567 179.155 177.584 0.008 0.000 1.177 133 A CA 0.898 53.035 52.037 0.168 0.000 0.804 133 A CB -1.164 17.985 19.000 0.248 0.000 0.823 133 A HN 0.846 nan 8.150 nan 0.000 0.482 134 G N -0.444 108.352 108.800 -0.006 0.000 2.225 134 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.264 134 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.264 134 G C -0.062 174.851 174.900 0.021 0.000 1.060 134 G CA 0.401 45.491 45.100 -0.017 0.000 0.833 134 G HN 0.486 nan 8.290 nan 0.000 0.498 135 I N -0.245 120.352 120.570 0.045 0.000 2.392 135 I HA 0.387 4.557 4.170 -0.000 0.000 0.295 135 I C 0.524 176.672 176.117 0.051 0.000 0.985 135 I CA -0.772 60.561 61.300 0.055 0.000 1.221 135 I CB 1.765 39.801 38.000 0.060 0.000 1.366 135 I HN 0.071 nan 8.210 nan 0.000 0.467 136 K N 6.354 126.784 120.400 0.051 0.000 2.240 136 K HA 0.334 4.654 4.320 -0.000 0.000 0.271 136 K C -0.621 175.991 176.600 0.021 0.000 1.018 136 K CA -0.547 55.761 56.287 0.034 0.000 0.874 136 K CB 0.930 33.449 32.500 0.032 0.000 1.098 136 K HN 0.527 nan 8.250 nan 0.000 0.458 137 Q N 2.336 122.138 119.800 0.004 0.000 2.293 137 Q HA 0.123 4.463 4.340 -0.000 0.000 0.251 137 Q C -0.609 175.330 176.000 -0.101 0.000 0.930 137 Q CA -0.191 55.595 55.803 -0.028 0.000 0.893 137 Q CB 1.517 30.254 28.738 -0.001 0.000 1.215 137 Q HN 0.504 nan 8.270 nan 0.000 0.425 138 E N 0.687 120.755 120.200 -0.220 0.000 2.431 138 E HA 0.277 4.627 4.350 -0.000 0.000 0.268 138 E C -1.189 175.204 176.600 -0.345 0.000 0.953 138 E CA -0.315 55.849 56.400 -0.393 0.000 0.810 138 E CB 1.082 30.229 29.700 -0.923 0.000 1.369 138 E HN 0.534 nan 8.360 nan 0.000 0.440 154 M N 2.992 122.580 119.600 -0.021 0.000 2.394 154 M HA 0.315 4.795 4.480 -0.000 0.000 0.264 154 M C 1.169 177.435 176.300 -0.056 0.000 1.073 154 M CA 1.583 56.856 55.300 -0.046 0.000 1.111 154 M CB -0.994 31.565 32.600 -0.068 0.000 1.401 154 M HN 0.481 nan 8.290 nan 0.000 0.448 155 N N -0.434 118.246 118.700 -0.032 0.000 2.120 155 N HA -0.208 4.532 4.740 -0.000 0.000 0.188 155 N C 1.683 177.184 175.510 -0.015 0.000 1.024 155 N CA 1.234 54.269 53.050 -0.025 0.000 0.852 155 N CB -0.100 38.382 38.487 -0.008 0.000 1.003 155 N HN 0.379 nan 8.380 nan 0.000 0.424 156 K N 1.168 121.566 120.400 -0.004 0.000 2.057 156 K HA -0.184 4.136 4.320 -0.000 0.000 0.206 156 K C 1.847 178.452 176.600 0.009 0.000 1.050 156 K CA 1.209 57.500 56.287 0.006 0.000 0.935 156 K CB 0.087 32.594 32.500 0.011 0.000 0.715 156 K HN -0.024 nan 8.250 nan 0.000 0.439 157 E N 0.926 121.131 120.200 0.008 0.000 2.077 157 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 157 E C 1.838 178.451 176.600 0.022 0.000 0.989 157 E CA 0.923 57.341 56.400 0.030 0.000 0.800 157 E CB -0.275 29.461 29.700 0.059 0.000 0.746 157 E HN 0.288 nan 8.360 nan 0.000 0.452 158 L N 0.769 121.976 121.223 -0.027 0.000 2.017 158 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 158 L C 1.861 178.732 176.870 0.002 0.000 1.073 158 L CA 1.884 56.703 54.840 -0.033 0.000 0.745 158 L CB -0.473 41.542 42.059 -0.073 0.000 0.894 158 L HN -0.037 nan 8.230 nan 0.000 0.432 159 K N 0.113 120.514 120.400 0.002 0.000 2.074 159 K HA -0.263 4.057 4.320 -0.000 0.000 0.209 159 K C 2.192 178.805 176.600 0.022 0.000 1.048 159 K CA 1.853 58.148 56.287 0.013 0.000 0.926 159 K CB -0.440 32.068 32.500 0.014 0.000 0.713 159 K HN 0.432 nan 8.250 nan 0.000 0.444 160 K N 0.971 121.386 120.400 0.025 0.000 2.057 160 K HA -0.078 4.242 4.320 -0.000 0.000 0.207 160 K C 2.223 178.846 176.600 0.037 0.000 1.049 160 K CA 1.039 57.344 56.287 0.030 0.000 0.931 160 K CB -0.061 32.459 32.500 0.032 0.000 0.714 160 K HN 0.036 nan 8.250 nan 0.000 0.440 161 I N 0.830 121.429 120.570 0.048 0.000 2.252 161 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 161 I C 2.226 178.373 176.117 0.050 0.000 1.102 161 I CA 0.959 62.295 61.300 0.060 0.000 1.385 161 I CB -0.195 37.858 38.000 0.089 0.000 1.064 161 I HN 0.177 nan 8.210 nan 0.000 0.414 162 I N 0.968 121.563 120.570 0.042 0.000 2.194 162 I HA -0.272 3.898 4.170 -0.000 0.000 0.246 162 I C 2.651 178.787 176.117 0.031 0.000 1.093 162 I CA 1.792 63.114 61.300 0.036 0.000 1.355 162 I CB -0.807 37.211 38.000 0.029 0.000 1.046 162 I HN 0.283 nan 8.210 nan 0.000 0.413 163 G N 0.015 108.832 108.800 0.029 0.000 2.450 163 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.220 163 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.220 163 G C 1.492 176.406 174.900 0.024 0.000 1.130 163 G CA 0.475 45.590 45.100 0.024 0.000 0.760 163 G HN 0.486 nan 8.290 nan 0.000 0.557 164 Q N -0.494 119.323 119.800 0.028 0.000 2.378 164 Q HA 0.135 4.475 4.340 -0.000 0.000 0.205 164 Q C 2.017 178.031 176.000 0.024 0.000 0.954 164 Q CA 0.578 56.397 55.803 0.026 0.000 0.901 164 Q CB 0.291 29.048 28.738 0.032 0.000 0.981 164 Q HN 0.420 nan 8.270 nan 0.000 0.483 165 V N -0.273 119.657 119.914 0.026 0.000 3.645 165 V HA 0.038 4.158 4.120 -0.000 0.000 0.275 165 V C 1.742 177.845 176.094 0.015 0.000 1.356 165 V CA 0.093 62.405 62.300 0.020 0.000 1.051 165 V CB 0.280 32.118 31.823 0.026 0.000 0.828 165 V HN 0.101 nan 8.190 nan 0.000 0.441 166 R N 2.786 123.297 120.500 0.018 0.000 2.134 166 R HA -0.227 4.113 4.340 -0.000 0.000 0.248 166 R C 1.824 178.130 176.300 0.010 0.000 1.143 166 R CA 2.506 58.616 56.100 0.017 0.000 0.957 166 R CB -0.712 29.599 30.300 0.019 0.000 0.867 166 R HN 0.724 nan 8.270 nan 0.000 0.441 167 D N -0.585 119.819 120.400 0.006 0.000 2.392 167 D HA -0.156 4.484 4.640 -0.000 0.000 0.228 167 D C 0.884 177.181 176.300 -0.005 0.000 1.003 167 D CA 0.628 54.629 54.000 0.001 0.000 0.917 167 D CB -0.129 40.672 40.800 0.001 0.000 0.890 167 D HN 0.470 nan 8.370 nan 0.000 0.532 168 Q N -0.257 119.540 119.800 -0.006 0.000 2.356 168 Q HA 0.303 4.643 4.340 -0.000 0.000 0.205 168 Q C 0.458 176.447 176.000 -0.019 0.000 0.901 168 Q CA 0.043 55.838 55.803 -0.014 0.000 0.938 168 Q CB 0.857 29.585 28.738 -0.016 0.000 1.081 168 Q HN 0.326 nan 8.270 nan 0.000 0.517 169 A N -0.296 122.516 122.820 -0.012 0.000 2.435 169 A HA 0.445 4.765 4.320 -0.000 0.000 0.296 169 A C -0.043 177.528 177.584 -0.022 0.000 1.147 169 A CA -0.662 51.366 52.037 -0.015 0.000 0.775 169 A CB 1.379 20.381 19.000 0.004 0.000 1.340 169 A HN -0.055 nan 8.150 nan 0.000 0.427 170 E N 0.226 120.396 120.200 -0.050 0.000 2.098 170 E HA 0.084 4.434 4.350 -0.000 0.000 0.196 170 E C -0.151 176.436 176.600 -0.022 0.000 0.955 170 E CA 0.409 56.753 56.400 -0.092 0.000 0.936 170 E CB -0.667 28.896 29.700 -0.228 0.000 1.054 170 E HN 0.707 nan 8.360 nan 0.000 0.482 171 H N 1.334 120.408 119.070 0.007 0.000 2.790 171 H HA -0.026 4.530 4.556 -0.000 0.000 0.358 171 H C 1.323 176.657 175.328 0.011 0.000 1.103 171 H CA -0.142 55.911 56.048 0.010 0.000 1.426 171 H CB 0.940 30.709 29.762 0.012 0.000 1.424 171 H HN 0.029 nan 8.280 nan 0.000 0.599 172 L N 3.152 124.463 121.223 0.146 0.000 2.079 172 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 172 L C 1.974 178.888 176.870 0.073 0.000 1.081 172 L CA 1.693 56.580 54.840 0.079 0.000 0.752 172 L CB -0.481 41.608 42.059 0.050 0.000 0.896 172 L HN 0.498 nan 8.230 nan 0.000 0.433 173 K N -1.014 119.432 120.400 0.078 0.000 2.030 173 K HA -0.259 4.061 4.320 -0.000 0.000 0.222 173 K C 1.930 178.575 176.600 0.076 0.000 1.056 173 K CA 2.537 58.865 56.287 0.067 0.000 0.957 173 K CB -0.875 31.664 32.500 0.065 0.000 0.727 173 K HN 0.420 nan 8.250 nan 0.000 0.452 174 T N 0.822 115.431 114.554 0.092 0.000 2.746 174 T HA -0.147 4.203 4.350 -0.000 0.000 0.267 174 T C 1.929 176.656 174.700 0.046 0.000 1.039 174 T CA 1.391 63.530 62.100 0.065 0.000 1.142 174 T CB -0.259 68.641 68.868 0.054 0.000 0.866 174 T HN 0.410 nan 8.240 nan 0.000 0.444 175 A N 0.855 123.703 122.820 0.048 0.000 1.933 175 A HA -0.041 4.279 4.320 -0.000 0.000 0.218 175 A C 2.572 180.183 177.584 0.045 0.000 1.175 175 A CA 1.263 53.322 52.037 0.038 0.000 0.628 175 A CB -0.965 18.057 19.000 0.037 0.000 0.814 175 A HN 0.358 nan 8.150 nan 0.000 0.444 176 V N 0.086 120.030 119.914 0.050 0.000 2.295 176 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 176 V C 2.758 178.894 176.094 0.070 0.000 1.049 176 V CA 2.118 64.448 62.300 0.050 0.000 1.024 176 V CB -0.734 31.115 31.823 0.044 0.000 0.648 176 V HN 0.549 nan 8.190 nan 0.000 0.447 177 Q N -0.905 118.943 119.800 0.080 0.000 2.124 177 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 177 Q C 2.180 178.253 176.000 0.122 0.000 0.977 177 Q CA 1.631 57.499 55.803 0.107 0.000 0.850 177 Q CB -0.438 28.360 28.738 0.101 0.000 0.901 177 Q HN 0.604 nan 8.270 nan 0.000 0.429 178 M N -0.137 119.505 119.600 0.070 0.000 2.117 178 M HA -0.146 4.334 4.480 -0.000 0.000 0.262 178 M C 2.237 178.614 176.300 0.129 0.000 1.065 178 M CA 1.617 56.943 55.300 0.043 0.000 1.114 178 M CB -0.393 32.201 32.600 -0.009 0.000 1.361 178 M HN 0.175 nan 8.290 nan 0.000 0.408 179 A N -0.206 122.679 122.820 0.109 0.000 1.902 179 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 179 A C 2.236 179.918 177.584 0.163 0.000 1.181 179 A CA 1.519 53.628 52.037 0.121 0.000 0.623 179 A CB -0.963 18.083 19.000 0.076 0.000 0.818 179 A HN 0.292 nan 8.150 nan 0.000 0.443 180 V N -1.110 118.892 119.914 0.146 0.000 2.255 180 V HA -0.261 3.859 4.120 -0.000 0.000 0.247 180 V C 2.264 178.491 176.094 0.222 0.000 1.051 180 V CA 2.249 64.631 62.300 0.137 0.000 1.018 180 V CB -0.975 30.912 31.823 0.108 0.000 0.641 180 V HN 0.636 nan 8.190 nan 0.000 0.445 181 F N 0.512 120.514 119.950 0.087 0.000 2.065 181 F HA -0.246 4.281 4.527 -0.000 0.000 0.298 181 F C 2.220 178.076 175.800 0.093 0.000 1.112 181 F CA 1.799 59.856 58.000 0.095 0.000 1.212 181 F CB -0.298 38.751 39.000 0.081 0.000 0.975 181 F HN 0.025 nan 8.300 nan 0.000 0.476 182 I N 0.304 121.142 120.570 0.446 0.000 2.091 182 I HA -0.355 3.815 4.170 -0.000 0.000 0.239 182 I C 2.508 178.718 176.117 0.155 0.000 1.061 182 I CA 2.267 63.740 61.300 0.287 0.000 1.317 182 I CB -1.893 36.233 38.000 0.210 0.000 1.031 182 I HN 0.305 nan 8.210 nan 0.000 0.401 183 H N 1.573 120.687 119.070 0.074 0.000 2.352 183 H HA -0.150 4.406 4.556 -0.000 0.000 0.299 183 H C 1.949 177.280 175.328 0.006 0.000 1.097 183 H CA 2.207 58.271 56.048 0.027 0.000 1.311 183 H CB 0.101 29.867 29.762 0.006 0.000 1.377 183 H HN 0.277 nan 8.280 nan 0.000 0.504 184 N N -0.158 118.594 118.700 0.087 0.000 2.300 184 N HA -0.049 4.691 4.740 -0.000 0.000 0.179 184 N C 1.034 176.525 175.510 -0.033 0.000 1.016 184 N CA 1.154 54.233 53.050 0.048 0.000 0.876 184 N CB 0.173 38.724 38.487 0.107 0.000 0.979 184 N HN 0.494 nan 8.380 nan 0.000 0.432 185 K N -0.452 119.877 120.400 -0.119 0.000 2.412 185 K HA 0.225 4.545 4.320 -0.000 0.000 0.202 185 K C 0.357 176.907 176.600 -0.083 0.000 1.102 185 K CA 0.080 56.273 56.287 -0.156 0.000 1.027 185 K CB 0.955 33.221 32.500 -0.389 0.000 0.931 185 K HN -0.128 nan 8.250 nan 0.000 0.557 186 K N 1.032 121.411 120.400 -0.036 0.000 2.478 186 K HA 0.196 4.516 4.320 -0.000 0.000 0.205 186 K C -0.092 176.502 176.600 -0.010 0.000 1.033 186 K CA -0.029 56.264 56.287 0.009 0.000 1.091 186 K CB 0.963 33.512 32.500 0.081 0.000 0.844 186 K HN -0.102 nan 8.250 nan 0.000 0.507 187 R N 1.505 121.973 120.500 -0.053 0.000 2.443 187 R HA 0.296 4.636 4.340 -0.000 0.000 0.287 187 R C -0.313 175.944 176.300 -0.073 0.000 1.425 187 R CA -0.264 55.792 56.100 -0.073 0.000 1.300 187 R CB 0.934 31.153 30.300 -0.135 0.000 1.129 187 R HN -0.006 nan 8.270 nan 0.000 0.577 188 K N 0.209 120.582 120.400 -0.045 0.000 2.087 188 K HA 0.762 5.082 4.320 -0.000 0.000 0.255 188 K C 0.495 177.067 176.600 -0.047 0.000 0.988 188 K CA -0.539 55.725 56.287 -0.038 0.000 0.915 188 K CB 1.725 34.203 32.500 -0.036 0.000 1.043 188 K HN 0.587 nan 8.250 nan 0.000 0.457 189 G N -0.731 108.042 108.800 -0.045 0.000 2.428 189 G HA2 0.504 4.464 3.960 -0.000 0.000 0.304 189 G HA3 0.504 4.464 3.960 -0.000 0.000 0.304 189 G C -0.635 174.232 174.900 -0.055 0.000 1.303 189 G CA -0.150 44.918 45.100 -0.053 0.000 0.825 189 G HN 0.841 nan 8.290 nan 0.000 0.484 190 G N -1.433 107.332 108.800 -0.059 0.000 2.860 190 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.553 190 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.553 190 G C 1.088 175.929 174.900 -0.098 0.000 1.439 190 G CA 0.092 45.154 45.100 -0.064 0.000 0.879 190 G HN 1.305 nan 8.290 nan 0.000 0.545 191 I N 0.822 121.330 120.570 -0.104 0.000 2.145 191 I HA -0.207 3.963 4.170 -0.000 0.000 0.244 191 I C 2.828 178.840 176.117 -0.174 0.000 1.075 191 I CA 2.391 63.616 61.300 -0.126 0.000 1.332 191 I CB -0.386 37.536 38.000 -0.129 0.000 1.033 191 I HN 0.722 nan 8.210 nan 0.000 0.410 192 G N -0.589 108.080 108.800 -0.218 0.000 2.985 192 G HA2 0.190 4.150 3.960 -0.000 0.000 0.209 192 G HA3 0.190 4.150 3.960 -0.000 0.000 0.209 192 G C 1.228 175.695 174.900 -0.722 0.000 1.165 192 G CA 0.433 45.205 45.100 -0.547 0.000 0.776 192 G HN 0.619 nan 8.290 nan 0.000 0.541 193 G N -0.580 107.992 108.800 -0.380 0.000 2.295 193 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.287 193 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.287 193 G C 0.082 174.824 174.900 -0.263 0.000 1.055 193 G CA 0.163 45.103 45.100 -0.267 0.000 0.922 193 G HN 0.509 nan 8.290 nan 0.000 0.503 194 Y N 0.410 120.686 120.300 -0.040 0.000 2.326 194 Y HA 0.532 5.082 4.550 -0.000 0.000 0.324 194 Y C 1.342 177.218 175.900 -0.040 0.000 1.291 194 Y CA -0.111 57.970 58.100 -0.032 0.000 1.348 194 Y CB 1.213 39.660 38.460 -0.022 0.000 1.294 194 Y HN 0.402 nan 8.280 nan 0.000 0.525 195 S N 0.097 115.898 115.700 0.168 0.000 2.654 195 S HA 0.549 5.019 4.470 -0.000 0.000 0.283 195 S C 0.848 175.478 174.600 0.050 0.000 1.180 195 S CA -0.423 57.809 58.200 0.053 0.000 1.021 195 S CB 1.553 64.767 63.200 0.023 0.000 1.018 195 S HN 0.860 nan 8.310 nan 0.000 0.532 196 A N 1.971 124.796 122.820 0.007 0.000 1.940 196 A HA 0.069 4.389 4.320 -0.000 0.000 0.219 196 A C 2.161 179.810 177.584 0.109 0.000 1.176 196 A CA 1.938 54.006 52.037 0.053 0.000 0.631 196 A CB -1.833 17.198 19.000 0.051 0.000 0.814 196 A HN 1.195 nan 8.150 nan 0.000 0.446 197 G N -0.531 108.352 108.800 0.137 0.000 2.442 197 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.219 197 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.219 197 G C 1.425 176.334 174.900 0.015 0.000 1.141 197 G CA 1.040 46.225 45.100 0.141 0.000 0.763 197 G HN 0.693 nan 8.290 nan 0.000 0.554 198 E N -0.072 120.132 120.200 0.007 0.000 2.112 198 E HA 0.009 4.359 4.350 -0.000 0.000 0.190 198 E C 2.735 179.240 176.600 -0.159 0.000 0.979 198 E CA 0.145 56.511 56.400 -0.056 0.000 0.814 198 E CB -0.046 29.657 29.700 0.007 0.000 0.762 198 E HN 0.315 nan 8.360 nan 0.000 0.460 199 R N 0.710 121.144 120.500 -0.110 0.000 2.066 199 R HA -0.073 4.266 4.340 -0.000 0.000 0.232 199 R C 2.530 178.765 176.300 -0.109 0.000 1.131 199 R CA 0.997 57.026 56.100 -0.117 0.000 0.955 199 R CB -0.389 29.897 30.300 -0.023 0.000 0.851 199 R HN 0.212 nan 8.270 nan 0.000 0.432 200 I N 0.705 121.182 120.570 -0.155 0.000 2.226 200 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 200 I C 2.000 177.965 176.117 -0.253 0.000 1.100 200 I CA 1.283 62.390 61.300 -0.323 0.000 1.374 200 I CB 0.020 37.540 38.000 -0.800 0.000 1.057 200 I HN -0.027 nan 8.210 nan 0.000 0.413 201 V N 1.009 120.831 119.914 -0.153 0.000 2.261 201 V HA -0.338 3.782 4.120 -0.000 0.000 0.246 201 V C 2.217 178.284 176.094 -0.044 0.000 1.047 201 V CA 2.474 64.763 62.300 -0.019 0.000 1.015 201 V CB -0.745 31.086 31.823 0.013 0.000 0.642 201 V HN 0.502 nan 8.190 nan 0.000 0.446 202 D N -0.172 120.171 120.400 -0.095 0.000 2.104 202 D HA -0.166 4.474 4.640 -0.000 0.000 0.194 202 D C 1.982 178.252 176.300 -0.050 0.000 0.994 202 D CA 1.553 55.495 54.000 -0.097 0.000 0.830 202 D CB -0.201 40.478 40.800 -0.202 0.000 0.959 202 D HN 0.437 nan 8.370 nan 0.000 0.452 203 I N 0.127 120.676 120.570 -0.036 0.000 2.163 203 I HA -0.257 3.913 4.170 -0.000 0.000 0.243 203 I C 2.381 178.496 176.117 -0.004 0.000 1.085 203 I CA 0.825 62.126 61.300 0.002 0.000 1.347 203 I CB -0.219 37.814 38.000 0.054 0.000 1.044 203 I HN 0.091 nan 8.210 nan 0.000 0.408 204 I N 0.621 121.186 120.570 -0.009 0.000 2.252 204 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 204 I C 2.797 178.924 176.117 0.017 0.000 1.102 204 I CA 1.231 62.543 61.300 0.020 0.000 1.385 204 I CB -0.466 37.568 38.000 0.056 0.000 1.064 204 I HN 0.180 nan 8.210 nan 0.000 0.414 205 A N 0.230 123.053 122.820 0.006 0.000 1.933 205 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 205 A C 2.362 179.939 177.584 -0.012 0.000 1.175 205 A CA 2.411 54.449 52.037 0.001 0.000 0.628 205 A CB -1.049 17.949 19.000 -0.003 0.000 0.814 205 A HN 0.366 nan 8.150 nan 0.000 0.444 206 T N -0.572 113.964 114.554 -0.029 0.000 2.867 206 T HA -0.118 4.232 4.350 -0.000 0.000 0.268 206 T C 1.606 176.270 174.700 -0.059 0.000 1.057 206 T CA 1.680 63.746 62.100 -0.058 0.000 1.136 206 T CB -0.334 68.474 68.868 -0.100 0.000 0.874 206 T HN 0.634 nan 8.240 nan 0.000 0.466 207 D N 0.577 120.954 120.400 -0.037 0.000 2.183 207 D HA 0.039 4.679 4.640 -0.000 0.000 0.203 207 D C 1.893 178.183 176.300 -0.017 0.000 0.969 207 D CA 0.559 54.543 54.000 -0.028 0.000 0.842 207 D CB -0.176 40.624 40.800 -0.000 0.000 0.957 207 D HN 0.352 nan 8.370 nan 0.000 0.484 208 I N 0.267 120.832 120.570 -0.008 0.000 2.394 208 I HA -0.199 3.971 4.170 -0.000 0.000 0.251 208 I C 2.108 178.219 176.117 -0.010 0.000 1.136 208 I CA 0.631 61.929 61.300 -0.004 0.000 1.425 208 I CB -0.147 37.854 38.000 0.002 0.000 1.079 208 I HN 0.079 nan 8.210 nan 0.000 0.425 209 Q N 0.169 119.960 119.800 -0.016 0.000 2.167 209 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 209 Q C 2.022 178.008 176.000 -0.023 0.000 0.970 209 Q CA 1.889 57.683 55.803 -0.015 0.000 0.855 209 Q CB -0.507 28.221 28.738 -0.016 0.000 0.911 209 Q HN 0.568 nan 8.270 nan 0.000 0.438 210 T N -2.309 112.224 114.554 -0.035 0.000 3.244 210 T HA 0.296 4.646 4.350 -0.000 0.000 0.254 210 T C 0.393 175.076 174.700 -0.028 0.000 1.024 210 T CA -0.257 61.819 62.100 -0.039 0.000 0.920 210 T CB 0.197 69.029 68.868 -0.061 0.000 1.042 210 T HN -0.061 nan 8.240 nan 0.000 0.572 211 K N 0.000 120.388 120.400 -0.019 0.000 2.780 211 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 211 K CA 0.000 56.279 56.287 -0.014 0.000 0.838 211 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 211 K HN 0.000 nan 8.250 nan 0.000 0.543