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 1vi2_1_A DATA FIRST_RESID 5 DATA SEQUENCE AKYELIGLXA YPIRHSLSPE XQNKALEKAG LPFTYXAFEV DNDSFPGAIE DATA SEQUENCE GLKALKXRGT GVSXPNKQLA CEYVDELTPA AKLVGAINTI VNDDGYLRGY DATA SEQUENCE NTDGTGHIRA IKESGFDIKG KTXVLLGAGG ASTAIGAQGA IEGLKEIKLF DATA SEQUENCE NRRDEFFDKA LAFAQRVNEN TDCVVTVTDL ADQQAFAEAL ASADILTNGT DATA SEQUENCE KVGXKPLENE SLVNDISLLH PGLLVTECVY NPHXTKLLQQ AQQAGCKTID DATA SEQUENCE GYGXLLWQGA EQFTLWTGKD FPLEYVKQVX GFGA 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.594 177.584 0.016 0.000 1.274 5 A CA 0.000 52.016 52.037 -0.034 0.000 0.836 5 A CB 0.000 18.984 19.000 -0.027 0.000 0.831 6 K N -0.542 119.900 120.400 0.070 0.000 2.358 6 K HA 0.338 4.658 4.320 -0.000 0.000 0.200 6 K C -0.266 176.421 176.600 0.144 0.000 1.030 6 K CA -0.310 56.035 56.287 0.096 0.000 1.097 6 K CB 0.098 32.646 32.500 0.080 0.000 0.862 6 K HN 0.457 nan 8.250 nan 0.000 0.534 7 Y N 2.393 122.627 120.300 -0.111 0.000 2.301 7 Y HA 0.130 4.680 4.550 -0.000 0.000 0.325 7 Y C 0.629 176.463 175.900 -0.110 0.000 1.203 7 Y CA -1.100 56.906 58.100 -0.156 0.000 1.255 7 Y CB 0.945 39.350 38.460 -0.093 0.000 1.232 7 Y HN 0.006 nan 8.280 nan 0.000 0.501 8 E N 2.589 122.768 120.200 -0.036 0.000 2.277 8 E HA 0.210 4.560 4.350 -0.000 0.000 0.274 8 E C -1.186 175.509 176.600 0.159 0.000 1.022 8 E CA -0.879 55.566 56.400 0.076 0.000 0.853 8 E CB 2.348 32.152 29.700 0.173 0.000 1.086 8 E HN 0.373 nan 8.360 nan 0.000 0.397 9 L N 2.528 123.812 121.223 0.100 0.000 2.307 9 L HA 0.431 4.771 4.340 -0.000 0.000 0.282 9 L C -0.825 176.013 176.870 -0.054 0.000 1.051 9 L CA -0.158 54.717 54.840 0.058 0.000 0.804 9 L CB 0.698 42.791 42.059 0.057 0.000 1.197 9 L HN 0.422 nan 8.230 nan 0.000 0.431 10 I N 4.686 125.152 120.570 -0.173 0.000 2.406 10 I HA 0.552 4.722 4.170 -0.000 0.000 0.290 10 I C 0.623 176.398 176.117 -0.569 0.000 0.999 10 I CA -0.426 60.575 61.300 -0.498 0.000 1.124 10 I CB 1.695 39.209 38.000 -0.810 0.000 1.289 10 I HN 0.767 nan 8.210 nan 0.000 0.441 11 G N 5.008 113.550 108.800 -0.430 0.000 2.531 11 G HA2 0.700 4.660 3.960 -0.000 0.000 0.313 11 G HA3 0.700 4.660 3.960 -0.000 0.000 0.313 11 G C -1.186 173.451 174.900 -0.438 0.000 1.238 11 G CA -0.294 44.649 45.100 -0.261 0.000 0.994 11 G HN 0.423 nan 8.290 nan 0.000 0.493 15 Y N 1.167 121.524 120.300 0.095 0.000 2.299 15 Y HA 0.566 5.116 4.550 -0.000 0.000 0.318 15 Y C -2.504 173.441 175.900 0.075 0.000 1.205 15 Y CA -1.466 56.682 58.100 0.080 0.000 1.106 15 Y CB 1.568 40.071 38.460 0.072 0.000 1.246 15 Y HN 0.773 nan 8.280 nan 0.000 0.415 16 P HA 0.419 nan 4.420 nan 0.000 0.279 16 P C 0.412 177.691 177.300 -0.035 0.000 1.282 16 P CA -0.228 62.603 63.100 -0.448 0.000 0.788 16 P CB 1.632 33.099 31.700 -0.388 0.000 1.139 17 I N -4.552 116.024 120.570 0.011 0.000 4.557 17 I HA 0.231 4.400 4.170 -0.000 0.000 0.333 17 I C 1.879 177.985 176.117 -0.018 0.000 1.332 17 I CA -0.497 60.835 61.300 0.053 0.000 1.240 17 I CB 0.053 38.109 38.000 0.093 0.000 1.312 17 I HN 0.016 nan 8.210 nan 0.000 0.457 18 R N 1.311 121.730 120.500 -0.135 0.000 2.113 18 R HA -0.132 4.208 4.340 -0.000 0.000 0.244 18 R C 1.276 177.376 176.300 -0.333 0.000 1.142 18 R CA 1.961 57.881 56.100 -0.300 0.000 0.953 18 R CB -0.576 29.378 30.300 -0.576 0.000 0.860 18 R HN 0.557 nan 8.270 nan 0.000 0.438 19 H N -0.571 118.525 119.070 0.043 0.000 2.538 19 H HA 0.178 4.734 4.556 -0.000 0.000 0.286 19 H C 0.173 175.556 175.328 0.092 0.000 1.035 19 H CA -0.036 56.050 56.048 0.062 0.000 1.169 19 H CB 0.185 29.977 29.762 0.049 0.000 1.417 19 H HN 0.014 nan 8.280 nan 0.000 0.567 20 S N 0.903 116.692 115.700 0.149 0.000 2.548 20 S HA 0.175 4.645 4.470 -0.000 0.000 0.277 20 S C 1.225 175.909 174.600 0.140 0.000 1.315 20 S CA -0.606 57.688 58.200 0.157 0.000 1.050 20 S CB 0.531 63.823 63.200 0.153 0.000 0.918 20 S HN 0.356 nan 8.310 nan 0.000 0.497 21 L N 4.037 125.347 121.223 0.145 0.000 2.607 21 L HA 0.137 4.477 4.340 -0.000 0.000 0.228 21 L C 2.157 179.068 176.870 0.069 0.000 1.123 21 L CA -0.026 54.888 54.840 0.124 0.000 0.890 21 L CB -0.207 41.954 42.059 0.170 0.000 1.103 21 L HN 0.576 nan 8.230 nan 0.000 0.468 22 S N 0.866 116.598 115.700 0.054 0.000 2.355 22 S HA -0.044 4.426 4.470 -0.000 0.000 0.222 22 S C -0.527 173.899 174.600 -0.290 0.000 1.031 22 S CA 1.140 59.298 58.200 -0.069 0.000 0.993 22 S CB -0.650 62.571 63.200 0.035 0.000 0.859 22 S HN 0.258 nan 8.310 nan 0.000 0.453 23 P HA -0.120 nan 4.420 nan 0.000 0.214 23 P C 0.732 177.979 177.300 -0.089 0.000 1.163 23 P CA 1.011 64.058 63.100 -0.088 0.000 0.889 23 P CB 0.003 31.782 31.700 0.131 0.000 0.790 27 N N 1.940 120.694 118.700 0.089 0.000 2.120 27 N HA -0.076 4.664 4.740 -0.000 0.000 0.188 27 N C 1.499 177.092 175.510 0.140 0.000 1.024 27 N CA 1.309 54.447 53.050 0.148 0.000 0.852 27 N CB 0.092 38.649 38.487 0.117 0.000 1.003 27 N HN 0.233 nan 8.380 nan 0.000 0.424 28 K N 0.687 121.137 120.400 0.083 0.000 2.097 28 K HA 0.012 4.332 4.320 -0.000 0.000 0.206 28 K C 2.014 178.687 176.600 0.121 0.000 1.049 28 K CA 1.122 57.461 56.287 0.086 0.000 0.933 28 K CB -0.056 32.440 32.500 -0.007 0.000 0.717 28 K HN 0.125 nan 8.250 nan 0.000 0.442 29 A N 1.142 124.011 122.820 0.081 0.000 1.930 29 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 29 A C 2.063 179.777 177.584 0.217 0.000 1.175 29 A CA 1.058 53.069 52.037 -0.044 0.000 0.627 29 A CB -0.496 18.291 19.000 -0.354 0.000 0.815 29 A HN 0.136 nan 8.150 nan 0.000 0.443 30 L N -0.145 121.324 121.223 0.411 0.000 2.017 30 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 30 L C 2.744 179.752 176.870 0.229 0.000 1.073 30 L CA 1.548 56.629 54.840 0.401 0.000 0.745 30 L CB -0.667 41.598 42.059 0.343 0.000 0.894 30 L HN 0.457 nan 8.230 nan 0.000 0.432 31 E N 0.434 120.737 120.200 0.172 0.000 2.031 31 E HA -0.290 4.060 4.350 -0.000 0.000 0.193 31 E C 2.014 178.643 176.600 0.048 0.000 0.994 31 E CA 1.280 57.750 56.400 0.117 0.000 0.800 31 E CB -0.343 29.418 29.700 0.101 0.000 0.752 31 E HN 0.248 nan 8.360 nan 0.000 0.447 32 K N 1.547 121.940 120.400 -0.011 0.000 2.077 32 K HA -0.183 4.137 4.320 -0.000 0.000 0.213 32 K C 1.865 178.397 176.600 -0.114 0.000 1.051 32 K CA 1.960 58.137 56.287 -0.184 0.000 0.929 32 K CB -0.480 31.766 32.500 -0.424 0.000 0.715 32 K HN 0.145 nan 8.250 nan 0.000 0.451 33 A N -0.863 121.955 122.820 -0.004 0.000 2.251 33 A HA 0.297 4.616 4.320 -0.000 0.000 0.209 33 A C 1.283 178.904 177.584 0.061 0.000 1.187 33 A CA 0.690 52.759 52.037 0.053 0.000 0.823 33 A CB -0.573 18.544 19.000 0.195 0.000 0.846 33 A HN 0.597 nan 8.150 nan 0.000 0.486 34 G N -0.380 108.454 108.800 0.056 0.000 2.283 34 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.280 34 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.280 34 G C 0.015 174.926 174.900 0.018 0.000 1.029 34 G CA 0.575 45.704 45.100 0.049 0.000 0.840 34 G HN 0.494 nan 8.290 nan 0.000 0.505 35 L N 0.199 121.442 121.223 0.033 0.000 2.375 35 L HA 0.424 4.764 4.340 -0.000 0.000 0.271 35 L C -1.250 175.378 176.870 -0.403 0.000 1.107 35 L CA -2.219 52.590 54.840 -0.052 0.000 0.806 35 L CB 0.950 43.112 42.059 0.172 0.000 1.146 35 L HN -0.063 nan 8.230 nan 0.000 0.447 36 P HA 0.194 nan 4.420 nan 0.000 0.218 36 P C -1.129 175.204 177.300 -1.612 0.000 1.793 36 P CA 0.243 62.368 63.100 -1.625 0.000 0.941 36 P CB -0.509 30.598 31.700 -0.989 0.000 1.919 37 F N -0.871 118.703 119.950 -0.627 0.000 2.591 37 F HA 0.433 4.960 4.527 -0.000 0.000 0.309 37 F C 0.416 176.247 175.800 0.052 0.000 1.098 37 F CA -0.536 57.352 58.000 -0.186 0.000 0.937 37 F CB 2.170 41.092 39.000 -0.130 0.000 1.250 37 F HN -0.312 nan 8.300 nan 0.000 0.447 38 T N 1.576 116.321 114.554 0.319 0.000 2.841 38 T HA 0.406 4.756 4.350 -0.000 0.000 0.283 38 T C -1.548 173.269 174.700 0.195 0.000 1.000 38 T CA -0.595 61.671 62.100 0.277 0.000 0.977 38 T CB 1.582 70.595 68.868 0.241 0.000 0.979 38 T HN 0.484 nan 8.240 nan 0.000 0.446 42 F N 0.588 120.551 119.950 0.020 0.000 2.569 42 F HA 0.427 4.954 4.527 -0.000 0.000 0.312 42 F C 0.351 176.190 175.800 0.064 0.000 1.109 42 F CA -0.357 57.655 58.000 0.020 0.000 0.919 42 F CB 2.438 41.426 39.000 -0.021 0.000 1.211 42 F HN 0.605 nan 8.300 nan 0.000 0.446 43 E N 2.919 123.267 120.200 0.247 0.000 2.029 43 E HA 0.366 4.716 4.350 -0.000 0.000 0.276 43 E C -1.048 175.616 176.600 0.106 0.000 1.163 43 E CA -0.182 56.334 56.400 0.194 0.000 0.909 43 E CB 1.018 30.777 29.700 0.099 0.000 1.046 43 E HN 0.224 nan 8.360 nan 0.000 0.406 44 V N 3.979 123.988 119.914 0.159 0.000 2.577 44 V HA 0.151 4.271 4.120 -0.000 0.000 0.303 44 V C -0.221 175.968 176.094 0.159 0.000 1.042 44 V CA -0.874 61.500 62.300 0.123 0.000 0.872 44 V CB 1.854 33.776 31.823 0.164 0.000 0.998 44 V HN 0.671 nan 8.190 nan 0.000 0.423 45 D N 2.363 122.818 120.400 0.092 0.000 2.624 45 D HA 0.276 4.916 4.640 -0.000 0.000 0.257 45 D C 0.671 177.032 176.300 0.102 0.000 1.167 45 D CA -0.654 53.410 54.000 0.105 0.000 1.086 45 D CB 0.588 41.425 40.800 0.061 0.000 1.210 45 D HN 0.283 nan 8.370 nan 0.000 0.631 46 N N -0.774 117.963 118.700 0.062 0.000 2.244 46 N HA -0.109 4.631 4.740 -0.000 0.000 0.183 46 N C 0.615 176.167 175.510 0.070 0.000 1.016 46 N CA 0.764 53.843 53.050 0.048 0.000 0.866 46 N CB 0.036 38.536 38.487 0.022 0.000 0.980 46 N HN 0.375 nan 8.380 nan 0.000 0.430 47 D N 0.348 120.776 120.400 0.047 0.000 2.144 47 D HA -0.090 4.550 4.640 -0.000 0.000 0.200 47 D C 1.994 178.306 176.300 0.019 0.000 0.978 47 D CA 1.158 55.176 54.000 0.030 0.000 0.833 47 D CB -0.184 40.623 40.800 0.011 0.000 0.961 47 D HN 0.298 nan 8.370 nan 0.000 0.470 48 S N -0.689 115.022 115.700 0.018 0.000 2.535 48 S HA 0.007 4.477 4.470 -0.000 0.000 0.214 48 S C 1.767 176.344 174.600 -0.037 0.000 0.980 48 S CA -0.477 57.711 58.200 -0.021 0.000 0.907 48 S CB -0.443 62.734 63.200 -0.038 0.000 0.790 48 S HN 0.114 nan 8.310 nan 0.000 0.510 49 F N 3.984 123.854 119.950 -0.133 0.000 2.120 49 F HA 0.041 4.568 4.527 -0.000 0.000 0.300 49 F C -1.098 174.493 175.800 -0.348 0.000 1.095 49 F CA 1.264 59.141 58.000 -0.205 0.000 1.249 49 F CB -1.096 37.791 39.000 -0.189 0.000 0.995 49 F HN 0.220 nan 8.300 nan 0.000 0.480 50 P HA -0.079 nan 4.420 nan 0.000 0.216 50 P C 1.717 178.845 177.300 -0.287 0.000 1.153 50 P CA 2.105 64.955 63.100 -0.417 0.000 0.848 50 P CB -0.483 31.147 31.700 -0.117 0.000 0.787 51 G N -0.222 108.459 108.800 -0.199 0.000 2.448 51 G HA2 -0.138 3.821 3.960 -0.000 0.000 0.218 51 G HA3 -0.138 3.821 3.960 -0.000 0.000 0.218 51 G C 1.611 176.370 174.900 -0.235 0.000 1.135 51 G CA 0.751 45.751 45.100 -0.167 0.000 0.784 51 G HN 0.309 nan 8.290 nan 0.000 0.543 52 A N 1.032 123.655 122.820 -0.327 0.000 1.930 52 A HA 0.082 4.402 4.320 -0.000 0.000 0.217 52 A C 2.275 179.611 177.584 -0.415 0.000 1.175 52 A CA 1.042 52.853 52.037 -0.377 0.000 0.627 52 A CB -0.228 18.526 19.000 -0.409 0.000 0.815 52 A HN 0.263 nan 8.150 nan 0.000 0.443 53 I N 0.295 120.537 120.570 -0.546 0.000 2.286 53 I HA -0.161 4.009 4.170 -0.000 0.000 0.248 53 I C 2.327 178.321 176.117 -0.206 0.000 1.115 53 I CA 1.178 62.239 61.300 -0.399 0.000 1.392 53 I CB -1.330 36.424 38.000 -0.410 0.000 1.065 53 I HN 0.389 nan 8.210 nan 0.000 0.418 54 E N 0.733 120.827 120.200 -0.177 0.000 2.110 54 E HA -0.157 4.192 4.350 -0.000 0.000 0.193 54 E C 2.254 178.787 176.600 -0.111 0.000 0.988 54 E CA 1.369 57.709 56.400 -0.101 0.000 0.804 54 E CB -0.274 29.376 29.700 -0.083 0.000 0.745 54 E HN 0.530 nan 8.360 nan 0.000 0.458 55 G N 1.607 110.313 108.800 -0.157 0.000 2.418 55 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.217 55 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.217 55 G C 1.695 176.509 174.900 -0.143 0.000 1.158 55 G CA 0.750 45.755 45.100 -0.157 0.000 0.771 55 G HN 0.247 nan 8.290 nan 0.000 0.545 56 L N 0.355 121.480 121.223 -0.164 0.000 2.013 56 L HA -0.091 4.249 4.340 -0.000 0.000 0.212 56 L C 2.789 179.618 176.870 -0.067 0.000 1.073 56 L CA 2.279 57.045 54.840 -0.123 0.000 0.753 56 L CB -0.261 41.722 42.059 -0.126 0.000 0.890 56 L HN 0.168 nan 8.230 nan 0.000 0.432 57 K N -0.575 119.791 120.400 -0.057 0.000 1.991 57 K HA -0.016 4.303 4.320 -0.000 0.000 0.207 57 K C 2.176 178.763 176.600 -0.022 0.000 1.045 57 K CA 1.223 57.497 56.287 -0.023 0.000 0.937 57 K CB -0.543 31.949 32.500 -0.013 0.000 0.720 57 K HN 0.445 nan 8.250 nan 0.000 0.438 58 A N 1.535 124.333 122.820 -0.036 0.000 1.892 58 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 58 A C 2.075 179.640 177.584 -0.030 0.000 1.188 58 A CA 1.558 53.576 52.037 -0.031 0.000 0.631 58 A CB -0.875 18.101 19.000 -0.041 0.000 0.822 58 A HN 0.209 nan 8.150 nan 0.000 0.447 59 L N -1.441 119.755 121.223 -0.046 0.000 2.552 59 L HA 0.011 4.351 4.340 -0.000 0.000 0.227 59 L C 0.485 177.344 176.870 -0.019 0.000 1.146 59 L CA 0.274 55.090 54.840 -0.039 0.000 0.858 59 L CB -0.609 41.411 42.059 -0.065 0.000 0.969 59 L HN 0.370 nan 8.230 nan 0.000 0.451 63 G N -1.398 107.319 108.800 -0.138 0.000 2.323 63 G HA2 0.376 4.336 3.960 -0.000 0.000 0.291 63 G HA3 0.376 4.336 3.960 -0.000 0.000 0.291 63 G C -1.629 173.181 174.900 -0.150 0.000 1.278 63 G CA 0.192 45.290 45.100 -0.003 0.000 0.860 63 G HN 0.260 nan 8.290 nan 0.000 0.504 64 T N -1.382 113.240 114.554 0.113 0.000 3.159 64 T HA 0.631 4.981 4.350 -0.000 0.000 0.343 64 T C 0.286 175.239 174.700 0.422 0.000 1.364 64 T CA 0.722 62.868 62.100 0.076 0.000 1.102 64 T CB 1.020 69.926 68.868 0.063 0.000 1.263 64 T HN 1.772 nan 8.240 nan 0.000 0.477 65 G N 1.706 110.762 108.800 0.426 0.000 2.539 65 G HA2 0.583 4.543 3.960 -0.000 0.000 0.258 65 G HA3 0.583 4.543 3.960 -0.000 0.000 0.258 65 G C -0.833 174.273 174.900 0.343 0.000 1.202 65 G CA -0.359 45.052 45.100 0.519 0.000 0.851 65 G HN 0.847 nan 8.290 nan 0.000 0.556 66 V N 0.204 120.298 119.914 0.301 0.000 2.638 66 V HA 0.700 4.820 4.120 -0.000 0.000 0.306 66 V C 0.046 176.254 176.094 0.189 0.000 1.052 66 V CA -0.658 61.794 62.300 0.253 0.000 0.885 66 V CB 1.445 33.413 31.823 0.242 0.000 0.999 66 V HN 0.895 nan 8.190 nan 0.000 0.424 70 N N 0.571 119.223 118.700 -0.079 0.000 2.205 70 N HA 0.096 4.836 4.740 -0.000 0.000 0.201 70 N C 1.210 176.558 175.510 -0.270 0.000 1.128 70 N CA 0.005 52.883 53.050 -0.287 0.000 0.867 70 N CB 1.008 39.272 38.487 -0.371 0.000 0.996 70 N HN 0.403 nan 8.380 nan 0.000 0.503 71 K N 1.037 121.378 120.400 -0.099 0.000 2.057 71 K HA -0.073 4.247 4.320 -0.000 0.000 0.207 71 K C 1.723 178.297 176.600 -0.043 0.000 1.049 71 K CA 1.144 57.407 56.287 -0.040 0.000 0.931 71 K CB 0.093 32.601 32.500 0.012 0.000 0.714 71 K HN 0.246 nan 8.250 nan 0.000 0.440 72 Q N 0.578 120.351 119.800 -0.046 0.000 2.062 72 Q HA -0.096 4.244 4.340 -0.000 0.000 0.196 72 Q C 2.222 178.199 176.000 -0.038 0.000 0.967 72 Q CA 0.797 56.585 55.803 -0.025 0.000 0.832 72 Q CB -0.199 28.532 28.738 -0.013 0.000 0.899 72 Q HN 0.146 nan 8.270 nan 0.000 0.442 73 L N 1.255 122.423 121.223 -0.091 0.000 2.081 73 L HA -0.183 4.156 4.340 -0.000 0.000 0.212 73 L C 2.171 179.032 176.870 -0.015 0.000 1.080 73 L CA 2.151 56.946 54.840 -0.075 0.000 0.754 73 L CB -0.802 41.143 42.059 -0.191 0.000 0.893 73 L HN 0.156 nan 8.230 nan 0.000 0.433 74 A N -1.472 121.235 122.820 -0.189 0.000 1.978 74 A HA -0.246 4.074 4.320 -0.000 0.000 0.220 74 A C 2.395 180.102 177.584 0.205 0.000 1.170 74 A CA 1.704 53.779 52.037 0.064 0.000 0.636 74 A CB -1.537 17.491 19.000 0.048 0.000 0.810 74 A HN 0.659 nan 8.150 nan 0.000 0.448 75 C N -0.255 119.098 119.300 0.089 0.000 2.403 75 C HA -0.135 4.324 4.460 -0.000 0.000 0.279 75 C C 2.399 177.408 174.990 0.033 0.000 1.269 75 C CA 1.320 60.370 59.018 0.055 0.000 1.774 75 C CB -1.332 26.421 27.740 0.022 0.000 1.993 75 C HN 0.680 nan 8.230 nan 0.000 0.496 76 E N -1.512 118.705 120.200 0.028 0.000 2.427 76 E HA -0.092 4.257 4.350 -0.000 0.000 0.196 76 E C 0.768 177.173 176.600 -0.324 0.000 1.028 76 E CA 0.833 57.150 56.400 -0.139 0.000 0.864 76 E CB -0.011 29.568 29.700 -0.201 0.000 0.813 76 E HN 0.797 nan 8.360 nan 0.000 0.514 77 Y N -0.158 120.204 120.300 0.103 0.000 2.467 77 Y HA 0.095 4.645 4.550 -0.000 0.000 0.250 77 Y C 0.685 176.612 175.900 0.045 0.000 1.155 77 Y CA -0.582 57.584 58.100 0.109 0.000 1.249 77 Y CB 0.751 39.358 38.460 0.245 0.000 1.146 77 Y HN -0.127 nan 8.280 nan 0.000 0.524 78 V N -3.433 116.528 119.914 0.079 0.000 2.966 78 V HA 0.358 4.478 4.120 -0.000 0.000 0.317 78 V C 0.586 176.608 176.094 -0.121 0.000 1.070 78 V CA -0.723 61.569 62.300 -0.012 0.000 1.008 78 V CB 1.711 33.526 31.823 -0.014 0.000 1.070 78 V HN 0.014 nan 8.190 nan 0.000 0.457 79 D N 0.295 120.536 120.400 -0.265 0.000 2.271 79 D HA 0.110 4.750 4.640 -0.000 0.000 0.206 79 D C 0.489 176.647 176.300 -0.237 0.000 0.967 79 D CA 1.181 54.963 54.000 -0.363 0.000 0.867 79 D CB 0.908 41.155 40.800 -0.921 0.000 0.960 79 D HN 0.847 nan 8.370 nan 0.000 0.509 80 E N 0.186 120.260 120.200 -0.210 0.000 2.335 80 E HA 0.403 4.753 4.350 -0.000 0.000 0.280 80 E C -1.586 174.944 176.600 -0.116 0.000 0.918 80 E CA -0.452 55.900 56.400 -0.080 0.000 0.765 80 E CB 1.701 31.439 29.700 0.064 0.000 1.218 80 E HN -0.120 nan 8.360 nan 0.000 0.425 81 L N 2.208 123.369 121.223 -0.103 0.000 2.333 81 L HA 0.544 4.884 4.340 -0.000 0.000 0.269 81 L C 0.435 177.217 176.870 -0.146 0.000 1.010 81 L CA -0.937 53.816 54.840 -0.144 0.000 0.818 81 L CB 2.039 44.052 42.059 -0.076 0.000 1.306 81 L HN 0.706 nan 8.230 nan 0.000 0.430 82 T N -2.322 112.116 114.554 -0.193 0.000 2.849 82 T HA 0.243 4.593 4.350 -0.000 0.000 0.284 82 T C -2.060 172.616 174.700 -0.040 0.000 1.004 82 T CA -1.558 60.476 62.100 -0.110 0.000 1.021 82 T CB 1.222 70.040 68.868 -0.083 0.000 1.013 82 T HN 0.319 nan 8.240 nan 0.000 0.527 83 P HA -0.050 nan 4.420 nan 0.000 0.216 83 P C 1.687 178.996 177.300 0.015 0.000 1.150 83 P CA 1.499 64.600 63.100 0.001 0.000 0.837 83 P CB -0.294 31.410 31.700 0.006 0.000 0.786 84 A N 0.054 122.891 122.820 0.028 0.000 1.877 84 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 84 A C 2.333 179.951 177.584 0.057 0.000 1.186 84 A CA 2.222 54.291 52.037 0.053 0.000 0.620 84 A CB -1.643 17.396 19.000 0.065 0.000 0.822 84 A HN 0.196 nan 8.150 nan 0.000 0.443 85 A N -0.150 122.689 122.820 0.033 0.000 1.933 85 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 85 A C 2.076 179.679 177.584 0.031 0.000 1.175 85 A CA 1.726 53.781 52.037 0.030 0.000 0.628 85 A CB -0.432 18.567 19.000 -0.002 0.000 0.814 85 A HN 0.564 nan 8.150 nan 0.000 0.444 86 K N -0.236 120.174 120.400 0.016 0.000 2.097 86 K HA -0.066 4.254 4.320 -0.000 0.000 0.206 86 K C 1.800 178.425 176.600 0.042 0.000 1.049 86 K CA 1.288 57.586 56.287 0.018 0.000 0.933 86 K CB -0.426 32.077 32.500 0.004 0.000 0.717 86 K HN 0.482 nan 8.250 nan 0.000 0.442 87 L N 0.593 121.851 121.223 0.059 0.000 2.046 87 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 87 L C 2.382 179.367 176.870 0.192 0.000 1.077 87 L CA 1.000 55.898 54.840 0.097 0.000 0.747 87 L CB -0.496 41.620 42.059 0.095 0.000 0.896 87 L HN -0.014 nan 8.230 nan 0.000 0.432 88 V N -0.352 119.661 119.914 0.164 0.000 2.379 88 V HA -0.033 4.086 4.120 -0.000 0.000 0.245 88 V C 1.673 177.817 176.094 0.082 0.000 1.044 88 V CA 1.470 63.848 62.300 0.130 0.000 1.036 88 V CB -0.781 31.085 31.823 0.072 0.000 0.664 88 V HN 0.728 nan 8.190 nan 0.000 0.453 89 G N -0.226 108.611 108.800 0.063 0.000 2.137 89 G HA2 0.074 4.034 3.960 -0.000 0.000 0.237 89 G HA3 0.074 4.034 3.960 -0.000 0.000 0.237 89 G C 0.021 174.939 174.900 0.029 0.000 1.002 89 G CA 0.277 45.402 45.100 0.041 0.000 0.702 89 G HN 1.537 nan 8.290 nan 0.000 0.515 90 A N -0.641 122.197 122.820 0.031 0.000 2.555 90 A HA 0.782 5.102 4.320 -0.000 0.000 0.297 90 A C -0.427 177.181 177.584 0.041 0.000 1.060 90 A CA -0.149 51.905 52.037 0.028 0.000 0.710 90 A CB 1.062 20.074 19.000 0.021 0.000 1.282 90 A HN 1.765 nan 8.150 nan 0.000 0.399 91 I N -0.179 120.423 120.570 0.053 0.000 2.740 91 I HA 0.715 4.885 4.170 -0.000 0.000 0.303 91 I C 0.154 176.335 176.117 0.106 0.000 1.044 91 I CA -1.038 60.312 61.300 0.083 0.000 1.064 91 I CB 2.489 40.545 38.000 0.094 0.000 1.249 91 I HN 0.597 nan 8.210 nan 0.000 0.433 92 N N 1.300 120.077 118.700 0.128 0.000 2.171 92 N HA 0.139 4.879 4.740 -0.000 0.000 0.212 92 N C -0.444 175.189 175.510 0.204 0.000 1.184 92 N CA -0.177 52.964 53.050 0.152 0.000 0.888 92 N CB 0.883 39.446 38.487 0.127 0.000 1.038 92 N HN 0.712 nan 8.380 nan 0.000 0.517 93 T N 1.306 115.985 114.554 0.208 0.000 2.921 93 T HA 0.569 4.919 4.350 -0.000 0.000 0.297 93 T C -0.602 174.287 174.700 0.316 0.000 1.013 93 T CA -0.460 61.788 62.100 0.247 0.000 0.990 93 T CB 1.878 70.786 68.868 0.067 0.000 1.023 93 T HN 0.020 nan 8.240 nan 0.000 0.447 94 I N 2.357 123.164 120.570 0.396 0.000 2.465 94 I HA 0.565 4.735 4.170 -0.000 0.000 0.291 94 I C -0.739 175.655 176.117 0.463 0.000 1.014 94 I CA -1.208 60.311 61.300 0.365 0.000 1.093 94 I CB 2.172 40.342 38.000 0.283 0.000 1.267 94 I HN 0.274 nan 8.210 nan 0.000 0.431 95 V N 4.581 124.733 119.914 0.397 0.000 2.417 95 V HA 0.319 4.439 4.120 -0.000 0.000 0.291 95 V C -0.134 176.127 176.094 0.278 0.000 1.024 95 V CA -0.725 61.807 62.300 0.386 0.000 0.861 95 V CB 1.697 33.701 31.823 0.301 0.000 0.985 95 V HN 0.665 nan 8.190 nan 0.000 0.436 96 N N 3.553 122.393 118.700 0.233 0.000 2.521 96 N HA 0.149 4.889 4.740 -0.000 0.000 0.236 96 N C -0.670 174.945 175.510 0.174 0.000 1.067 96 N CA -0.255 52.895 53.050 0.166 0.000 0.939 96 N CB 0.629 39.181 38.487 0.109 0.000 1.201 96 N HN 0.562 nan 8.380 nan 0.000 0.511 97 D N 3.160 123.683 120.400 0.205 0.000 2.524 97 D HA 0.107 4.747 4.640 -0.000 0.000 0.222 97 D C -0.512 175.888 176.300 0.167 0.000 1.142 97 D CA -0.051 54.062 54.000 0.189 0.000 0.973 97 D CB 0.162 41.091 40.800 0.214 0.000 1.025 97 D HN 0.480 nan 8.370 nan 0.000 0.519 98 D N 1.626 122.103 120.400 0.128 0.000 2.697 98 D HA -0.201 4.439 4.640 -0.000 0.000 0.235 98 D C 1.250 177.618 176.300 0.113 0.000 1.167 98 D CA 1.288 55.349 54.000 0.103 0.000 0.656 98 D CB -0.870 39.980 40.800 0.083 0.000 1.025 98 D HN 0.793 nan 8.370 nan 0.000 0.419 99 G N -0.326 108.543 108.800 0.116 0.000 2.234 99 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.235 99 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.235 99 G C 0.003 174.991 174.900 0.146 0.000 0.997 99 G CA 0.245 45.409 45.100 0.108 0.000 0.623 99 G HN 0.522 nan 8.290 nan 0.000 0.514 100 Y N 2.130 122.463 120.300 0.055 0.000 2.353 100 Y HA 0.680 5.230 4.550 -0.000 0.000 0.340 100 Y C 0.295 176.241 175.900 0.077 0.000 0.972 100 Y CA -1.097 57.037 58.100 0.057 0.000 1.157 100 Y CB 0.624 39.115 38.460 0.051 0.000 1.157 100 Y HN 0.137 nan 8.280 nan 0.000 0.495 101 L N 7.832 128.911 121.223 -0.239 0.000 2.264 101 L HA 0.531 4.871 4.340 -0.000 0.000 0.289 101 L C -0.244 176.545 176.870 -0.135 0.000 1.044 101 L CA -0.542 54.246 54.840 -0.087 0.000 0.807 101 L CB 1.081 43.107 42.059 -0.054 0.000 1.192 101 L HN 0.609 nan 8.230 nan 0.000 0.425 102 R N 1.882 122.423 120.500 0.068 0.000 2.387 102 R HA 0.526 4.866 4.340 -0.000 0.000 0.314 102 R C 0.021 176.322 176.300 0.001 0.000 0.958 102 R CA -0.537 55.583 56.100 0.032 0.000 0.846 102 R CB 2.075 32.503 30.300 0.213 0.000 1.147 102 R HN 0.760 nan 8.270 nan 0.000 0.447 103 G N 2.510 111.199 108.800 -0.184 0.000 2.343 103 G HA2 0.495 4.455 3.960 -0.000 0.000 0.319 103 G HA3 0.495 4.455 3.960 -0.000 0.000 0.319 103 G C -1.229 173.459 174.900 -0.353 0.000 1.126 103 G CA -0.182 44.855 45.100 -0.104 0.000 0.889 103 G HN 0.440 nan 8.290 nan 0.000 0.457 104 Y N 0.468 120.792 120.300 0.040 0.000 2.576 104 Y HA 0.461 5.011 4.550 -0.000 0.000 0.346 104 Y C 0.066 175.978 175.900 0.021 0.000 1.018 104 Y CA -1.251 56.858 58.100 0.016 0.000 1.050 104 Y CB 2.639 41.083 38.460 -0.026 0.000 1.280 104 Y HN 0.446 nan 8.280 nan 0.000 0.474 105 N N 0.895 119.704 118.700 0.183 0.000 2.776 105 N HA 0.081 4.821 4.740 -0.000 0.000 0.245 105 N C 0.297 175.865 175.510 0.097 0.000 1.121 105 N CA -0.015 53.104 53.050 0.115 0.000 0.852 105 N CB 1.161 39.696 38.487 0.081 0.000 1.142 105 N HN 0.897 nan 8.380 nan 0.000 0.514 106 T N -1.060 113.535 114.554 0.069 0.000 3.072 106 T HA -0.032 4.318 4.350 -0.000 0.000 0.266 106 T C 0.994 175.724 174.700 0.051 0.000 1.127 106 T CA 0.726 62.843 62.100 0.029 0.000 1.107 106 T CB 0.219 69.058 68.868 -0.049 0.000 0.910 106 T HN 0.133 nan 8.240 nan 0.000 0.513 107 D N 1.813 122.250 120.400 0.062 0.000 2.144 107 D HA 0.020 4.660 4.640 -0.000 0.000 0.199 107 D C 2.306 178.657 176.300 0.085 0.000 0.984 107 D CA 1.410 55.454 54.000 0.073 0.000 0.834 107 D CB -0.739 40.093 40.800 0.054 0.000 0.955 107 D HN 0.578 nan 8.370 nan 0.000 0.465 108 G N 0.098 108.939 108.800 0.068 0.000 2.404 108 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.213 108 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.213 108 G C 1.708 176.661 174.900 0.088 0.000 1.189 108 G CA 1.732 46.874 45.100 0.071 0.000 0.796 108 G HN 0.389 nan 8.290 nan 0.000 0.532 109 T N -0.612 113.986 114.554 0.074 0.000 2.788 109 T HA 0.029 4.379 4.350 -0.000 0.000 0.268 109 T C 2.419 177.151 174.700 0.055 0.000 1.044 109 T CA 1.748 63.881 62.100 0.056 0.000 1.139 109 T CB -0.747 68.148 68.868 0.045 0.000 0.867 109 T HN 0.257 nan 8.240 nan 0.000 0.454 110 G N 0.612 109.462 108.800 0.083 0.000 2.453 110 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.215 110 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.215 110 G C 1.359 176.326 174.900 0.113 0.000 1.201 110 G CA 1.050 46.225 45.100 0.125 0.000 0.784 110 G HN 0.693 nan 8.290 nan 0.000 0.545 111 H N 0.187 119.285 119.070 0.048 0.000 2.353 111 H HA -0.073 4.483 4.556 -0.000 0.000 0.298 111 H C 2.519 177.837 175.328 -0.015 0.000 1.103 111 H CA 1.694 57.758 56.048 0.026 0.000 1.293 111 H CB 0.037 29.807 29.762 0.014 0.000 1.372 111 H HN 0.237 nan 8.280 nan 0.000 0.501 112 I N 0.360 121.008 120.570 0.129 0.000 2.394 112 I HA -0.157 4.012 4.170 -0.000 0.000 0.251 112 I C 2.460 178.535 176.117 -0.069 0.000 1.136 112 I CA 0.996 62.327 61.300 0.052 0.000 1.425 112 I CB -0.977 37.059 38.000 0.060 0.000 1.079 112 I HN 0.253 nan 8.210 nan 0.000 0.425 113 R N 2.022 122.437 120.500 -0.142 0.000 2.092 113 R HA -0.008 4.331 4.340 -0.000 0.000 0.231 113 R C 2.249 178.185 176.300 -0.606 0.000 1.119 113 R CA 1.719 57.602 56.100 -0.361 0.000 0.970 113 R CB -0.703 29.376 30.300 -0.368 0.000 0.864 113 R HN 0.265 nan 8.270 nan 0.000 0.440 114 A N 0.565 123.093 122.820 -0.486 0.000 1.902 114 A HA -0.100 4.219 4.320 -0.000 0.000 0.217 114 A C 2.288 179.723 177.584 -0.248 0.000 1.181 114 A CA 1.661 53.456 52.037 -0.404 0.000 0.623 114 A CB -0.599 18.354 19.000 -0.079 0.000 0.818 114 A HN 0.373 nan 8.150 nan 0.000 0.443 115 I N -0.120 120.334 120.570 -0.193 0.000 2.142 115 I HA -0.260 3.910 4.170 -0.000 0.000 0.240 115 I C 3.134 179.234 176.117 -0.029 0.000 1.078 115 I CA 1.842 63.083 61.300 -0.098 0.000 1.343 115 I CB -0.423 37.551 38.000 -0.043 0.000 1.046 115 I HN 0.429 nan 8.210 nan 0.000 0.405 116 K N 0.548 120.908 120.400 -0.068 0.000 2.063 116 K HA -0.246 4.074 4.320 -0.000 0.000 0.208 116 K C 1.908 178.452 176.600 -0.093 0.000 1.048 116 K CA 1.982 58.238 56.287 -0.053 0.000 0.928 116 K CB -1.034 31.411 32.500 -0.092 0.000 0.713 116 K HN 0.334 nan 8.250 nan 0.000 0.442 117 E N 1.126 121.197 120.200 -0.214 0.000 2.209 117 E HA -0.139 4.211 4.350 -0.000 0.000 0.196 117 E C 2.094 178.676 176.600 -0.030 0.000 0.993 117 E CA 1.720 58.017 56.400 -0.172 0.000 0.819 117 E CB -0.233 29.258 29.700 -0.348 0.000 0.745 117 E HN 0.719 nan 8.360 nan 0.000 0.477 118 S N -1.742 113.955 115.700 -0.006 0.000 2.561 118 S HA 0.116 4.585 4.470 -0.000 0.000 0.225 118 S C 1.588 176.229 174.600 0.069 0.000 0.977 118 S CA 0.579 58.805 58.200 0.044 0.000 0.926 118 S CB 0.104 63.326 63.200 0.037 0.000 0.769 118 S HN 0.472 nan 8.310 nan 0.000 0.533 119 G N 0.190 109.027 108.800 0.063 0.000 2.144 119 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.218 119 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.218 119 G C -0.257 174.700 174.900 0.096 0.000 0.988 119 G CA -0.114 45.020 45.100 0.058 0.000 0.659 119 G HN 0.561 nan 8.290 nan 0.000 0.522 120 F N 1.804 121.736 119.950 -0.030 0.000 2.408 120 F HA 0.605 5.132 4.527 -0.000 0.000 0.344 120 F C 0.060 175.845 175.800 -0.025 0.000 1.112 120 F CA -1.034 56.952 58.000 -0.022 0.000 1.096 120 F CB 1.409 40.397 39.000 -0.020 0.000 1.129 120 F HN 0.017 nan 8.300 nan 0.000 0.486 121 D N 6.283 126.444 120.400 -0.399 0.000 2.317 121 D HA 0.171 4.811 4.640 -0.000 0.000 0.234 121 D C 1.129 177.307 176.300 -0.204 0.000 1.112 121 D CA -0.219 53.643 54.000 -0.229 0.000 0.840 121 D CB 0.752 41.418 40.800 -0.223 0.000 1.078 121 D HN 0.397 nan 8.370 nan 0.000 0.486 122 I N 2.641 123.224 120.570 0.021 0.000 2.202 122 I HA -0.156 4.014 4.170 -0.000 0.000 0.242 122 I C 1.532 177.670 176.117 0.035 0.000 1.091 122 I CA 0.896 62.258 61.300 0.104 0.000 1.368 122 I CB -1.476 36.585 38.000 0.101 0.000 1.058 122 I HN 0.489 nan 8.210 nan 0.000 0.410 123 K N 1.300 121.697 120.400 -0.006 0.000 2.473 123 K HA 0.216 4.536 4.320 -0.000 0.000 0.277 123 K C 1.348 177.937 176.600 -0.019 0.000 1.052 123 K CA 0.733 57.013 56.287 -0.011 0.000 1.114 123 K CB -1.408 31.078 32.500 -0.023 0.000 0.869 123 K HN 0.740 nan 8.250 nan 0.000 0.481 124 G N 1.055 109.855 108.800 0.000 0.000 2.168 124 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.263 124 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.263 124 G C 0.440 175.350 174.900 0.017 0.000 0.977 124 G CA 0.657 45.758 45.100 0.002 0.000 0.659 124 G HN 0.764 nan 8.290 nan 0.000 0.533 125 K N 0.233 120.657 120.400 0.039 0.000 2.117 125 K HA 0.609 4.929 4.320 -0.000 0.000 0.240 125 K C 0.590 177.245 176.600 0.092 0.000 1.031 125 K CA -0.036 56.300 56.287 0.080 0.000 0.909 125 K CB 0.601 33.198 32.500 0.163 0.000 1.097 125 K HN 0.153 nan 8.250 nan 0.000 0.492 129 L N 6.259 127.575 121.223 0.154 0.000 2.272 129 L HA 0.677 5.017 4.340 -0.000 0.000 0.289 129 L C -0.499 176.441 176.870 0.118 0.000 1.032 129 L CA 0.107 55.002 54.840 0.092 0.000 0.810 129 L CB 1.237 43.336 42.059 0.067 0.000 1.205 129 L HN 0.571 nan 8.230 nan 0.000 0.422 130 L N 6.236 127.493 121.223 0.057 0.000 2.265 130 L HA 0.787 5.127 4.340 -0.000 0.000 0.288 130 L C 0.763 177.603 176.870 -0.051 0.000 1.058 130 L CA -0.160 54.701 54.840 0.035 0.000 0.809 130 L CB 0.595 42.660 42.059 0.010 0.000 1.179 130 L HN 0.884 nan 8.230 nan 0.000 0.429 131 G N 2.632 111.393 108.800 -0.065 0.000 2.612 131 G HA2 0.166 4.126 3.960 -0.000 0.000 0.686 131 G HA3 0.166 4.126 3.960 -0.000 0.000 0.686 131 G C -0.365 174.424 174.900 -0.185 0.000 1.274 131 G CA -0.224 44.780 45.100 -0.159 0.000 0.849 131 G HN 0.975 nan 8.290 nan 0.000 0.595 132 A N -0.267 122.400 122.820 -0.256 0.000 2.538 132 A HA 0.787 5.107 4.320 -0.000 0.000 0.276 132 A C 1.217 178.648 177.584 -0.254 0.000 0.908 132 A CA 1.071 52.959 52.037 -0.248 0.000 1.042 132 A CB -0.137 18.783 19.000 -0.134 0.000 1.218 132 A HN 2.327 nan 8.150 nan 0.000 0.517 133 G N -0.469 108.091 108.800 -0.400 0.000 2.514 133 G HA2 0.403 4.363 3.960 -0.000 0.000 0.245 133 G HA3 0.403 4.363 3.960 -0.000 0.000 0.245 133 G C 1.186 175.965 174.900 -0.202 0.000 1.488 133 G CA 0.325 45.212 45.100 -0.356 0.000 1.063 133 G HN 0.626 nan 8.290 nan 0.000 0.557 134 G N -0.177 108.545 108.800 -0.130 0.000 2.433 134 G HA2 0.065 4.025 3.960 -0.000 0.000 0.216 134 G HA3 0.065 4.025 3.960 -0.000 0.000 0.216 134 G C 2.016 176.845 174.900 -0.118 0.000 1.186 134 G CA 1.947 46.994 45.100 -0.088 0.000 0.779 134 G HN 0.885 nan 8.290 nan 0.000 0.543 135 A N 0.819 123.562 122.820 -0.128 0.000 1.858 135 A HA -0.006 4.314 4.320 -0.000 0.000 0.216 135 A C 2.730 180.204 177.584 -0.183 0.000 1.190 135 A CA 2.401 54.362 52.037 -0.126 0.000 0.617 135 A CB -0.755 18.176 19.000 -0.114 0.000 0.827 135 A HN 0.327 nan 8.150 nan 0.000 0.443 136 S N -0.133 115.430 115.700 -0.228 0.000 2.356 136 S HA -0.169 4.300 4.470 -0.000 0.000 0.223 136 S C 2.217 176.616 174.600 -0.336 0.000 1.032 136 S CA 2.033 60.079 58.200 -0.256 0.000 1.005 136 S CB -0.827 62.223 63.200 -0.249 0.000 0.867 136 S HN 0.897 nan 8.310 nan 0.000 0.449 137 T N 0.973 115.237 114.554 -0.484 0.000 2.867 137 T HA 0.099 4.449 4.350 -0.000 0.000 0.268 137 T C 1.916 176.427 174.700 -0.316 0.000 1.057 137 T CA 1.022 62.614 62.100 -0.847 0.000 1.136 137 T CB -0.516 67.787 68.868 -0.942 0.000 0.874 137 T HN 0.343 nan 8.240 nan 0.000 0.466 138 A N 1.551 124.270 122.820 -0.169 0.000 1.902 138 A HA 0.130 4.450 4.320 -0.000 0.000 0.217 138 A C 2.377 179.956 177.584 -0.009 0.000 1.181 138 A CA 1.304 53.318 52.037 -0.039 0.000 0.623 138 A CB -0.816 18.168 19.000 -0.027 0.000 0.818 138 A HN 0.568 nan 8.150 nan 0.000 0.443 139 I N -0.448 120.078 120.570 -0.073 0.000 2.202 139 I HA -0.174 3.996 4.170 -0.000 0.000 0.242 139 I C 2.697 178.824 176.117 0.016 0.000 1.091 139 I CA 1.205 62.460 61.300 -0.074 0.000 1.368 139 I CB -0.544 37.302 38.000 -0.257 0.000 1.058 139 I HN 0.393 nan 8.210 nan 0.000 0.410 140 G N 0.210 109.046 108.800 0.060 0.000 2.422 140 G HA2 -0.185 3.774 3.960 -0.000 0.000 0.218 140 G HA3 -0.185 3.774 3.960 -0.000 0.000 0.218 140 G C 1.842 176.911 174.900 0.282 0.000 1.140 140 G CA 0.761 45.991 45.100 0.216 0.000 0.775 140 G HN 0.481 nan 8.290 nan 0.000 0.545 141 A N 0.334 123.366 122.820 0.353 0.000 1.877 141 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 141 A C 2.315 179.973 177.584 0.124 0.000 1.186 141 A CA 2.266 54.457 52.037 0.257 0.000 0.620 141 A CB -0.475 18.689 19.000 0.273 0.000 0.822 141 A HN 0.395 nan 8.150 nan 0.000 0.443 142 Q N -0.188 119.676 119.800 0.107 0.000 2.079 142 Q HA -0.002 4.338 4.340 -0.000 0.000 0.200 142 Q C 1.977 178.018 176.000 0.069 0.000 0.974 142 Q CA 2.053 57.902 55.803 0.077 0.000 0.840 142 Q CB -1.033 27.749 28.738 0.073 0.000 0.898 142 Q HN 0.503 nan 8.270 nan 0.000 0.430 143 G N 0.054 108.900 108.800 0.078 0.000 2.446 143 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.217 143 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.217 143 G C 1.475 176.409 174.900 0.057 0.000 1.168 143 G CA 1.237 46.381 45.100 0.073 0.000 0.771 143 G HN 0.534 nan 8.290 nan 0.000 0.551 144 A N 1.032 123.882 122.820 0.051 0.000 1.858 144 A HA 0.010 4.330 4.320 -0.000 0.000 0.216 144 A C 2.364 179.957 177.584 0.015 0.000 1.190 144 A CA 1.473 53.521 52.037 0.018 0.000 0.617 144 A CB -0.358 18.631 19.000 -0.018 0.000 0.827 144 A HN 0.274 nan 8.150 nan 0.000 0.443 145 I N 0.372 120.955 120.570 0.023 0.000 2.194 145 I HA -0.228 3.942 4.170 -0.000 0.000 0.246 145 I C 1.682 177.812 176.117 0.022 0.000 1.093 145 I CA 1.552 62.865 61.300 0.021 0.000 1.355 145 I CB -1.401 36.618 38.000 0.032 0.000 1.046 145 I HN 0.473 nan 8.210 nan 0.000 0.413 146 E N -0.021 120.196 120.200 0.029 0.000 2.403 146 E HA 0.197 4.547 4.350 -0.000 0.000 0.187 146 E C 1.339 177.952 176.600 0.022 0.000 1.073 146 E CA 0.484 56.899 56.400 0.025 0.000 0.888 146 E CB 0.097 29.815 29.700 0.030 0.000 1.035 146 E HN 0.632 nan 8.360 nan 0.000 0.471 147 G N 1.109 109.920 108.800 0.019 0.000 2.201 147 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.212 147 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.212 147 G C 0.337 175.250 174.900 0.021 0.000 0.994 147 G CA -0.513 44.596 45.100 0.015 0.000 0.644 147 G HN 0.224 nan 8.290 nan 0.000 0.508 148 L N 1.261 122.506 121.223 0.036 0.000 2.678 148 L HA 0.003 4.343 4.340 -0.000 0.000 0.285 148 L C 2.066 178.954 176.870 0.030 0.000 1.233 148 L CA 1.001 55.868 54.840 0.046 0.000 0.920 148 L CB 0.611 42.706 42.059 0.059 0.000 1.176 148 L HN 0.386 nan 8.230 nan 0.000 0.495 149 K N 3.483 123.901 120.400 0.030 0.000 2.002 149 K HA -0.121 4.199 4.320 -0.000 0.000 0.209 149 K C 0.411 177.023 176.600 0.021 0.000 1.048 149 K CA 1.499 57.797 56.287 0.020 0.000 0.930 149 K CB 0.287 32.799 32.500 0.020 0.000 0.714 149 K HN 0.796 nan 8.250 nan 0.000 0.438 150 E N -0.640 119.581 120.200 0.035 0.000 2.429 150 E HA 0.406 4.756 4.350 -0.000 0.000 0.276 150 E C -1.109 175.523 176.600 0.054 0.000 0.953 150 E CA -0.893 55.528 56.400 0.035 0.000 0.787 150 E CB 1.560 31.283 29.700 0.037 0.000 1.307 150 E HN 0.049 nan 8.360 nan 0.000 0.458 151 I N 1.206 121.809 120.570 0.054 0.000 2.478 151 I HA 0.275 4.444 4.170 -0.000 0.000 0.287 151 I C -0.662 175.512 176.117 0.095 0.000 1.042 151 I CA -0.850 60.498 61.300 0.080 0.000 1.067 151 I CB 1.980 40.030 38.000 0.083 0.000 1.233 151 I HN 0.372 nan 8.210 nan 0.000 0.431 152 K N 7.076 127.568 120.400 0.152 0.000 2.319 152 K HA 0.391 4.711 4.320 -0.000 0.000 0.237 152 K C -0.488 176.299 176.600 0.311 0.000 1.113 152 K CA -0.475 55.948 56.287 0.227 0.000 1.072 152 K CB 1.071 33.793 32.500 0.370 0.000 1.734 152 K HN 0.518 nan 8.250 nan 0.000 0.429 153 L N 2.950 124.249 121.223 0.126 0.000 2.418 153 L HA 0.194 4.534 4.340 -0.000 0.000 0.274 153 L C -1.000 175.877 176.870 0.011 0.000 1.135 153 L CA -0.073 54.832 54.840 0.109 0.000 0.870 153 L CB 0.108 42.195 42.059 0.048 0.000 1.154 153 L HN 0.290 nan 8.230 nan 0.000 0.462 154 F N 4.406 124.362 119.950 0.010 0.000 2.426 154 F HA 0.409 4.936 4.527 -0.000 0.000 0.348 154 F C 0.121 175.882 175.800 -0.064 0.000 1.124 154 F CA -0.594 57.398 58.000 -0.013 0.000 1.008 154 F CB 1.490 40.494 39.000 0.007 0.000 1.139 154 F HN 0.469 nan 8.300 nan 0.000 0.452 155 N N 2.227 120.943 118.700 0.026 0.000 2.310 155 N HA 0.392 5.132 4.740 -0.000 0.000 0.292 155 N C -0.646 174.984 175.510 0.200 0.000 1.049 155 N CA -0.973 52.098 53.050 0.035 0.000 0.849 155 N CB 1.780 40.219 38.487 -0.079 0.000 1.532 155 N HN 0.610 nan 8.380 nan 0.000 0.479 156 R N 0.567 121.174 120.500 0.179 0.000 2.919 156 R HA 0.318 4.658 4.340 -0.000 0.000 0.284 156 R C 0.072 176.582 176.300 0.350 0.000 1.104 156 R CA -0.271 55.952 56.100 0.204 0.000 1.207 156 R CB 0.071 30.429 30.300 0.097 0.000 1.162 156 R HN 0.475 nan 8.270 nan 0.000 0.561 157 R N 1.760 122.332 120.500 0.120 0.000 4.138 157 R HA 0.098 4.437 4.340 -0.000 0.000 0.206 157 R C -0.647 175.677 176.300 0.040 0.000 1.667 157 R CA 0.175 56.243 56.100 -0.053 0.000 1.481 157 R CB -1.665 28.453 30.300 -0.304 0.000 1.388 157 R HN 0.850 nan 8.270 nan 0.000 0.776 158 D N -1.569 118.933 120.400 0.170 0.000 2.577 158 D HA 0.027 4.667 4.640 -0.000 0.000 0.248 158 D C 0.963 177.323 176.300 0.099 0.000 1.181 158 D CA 0.028 54.104 54.000 0.127 0.000 1.083 158 D CB 0.175 41.083 40.800 0.180 0.000 1.198 158 D HN 0.135 nan 8.370 nan 0.000 0.626 159 E N -0.289 119.911 120.200 -0.000 0.000 2.478 159 E HA -0.069 4.281 4.350 -0.000 0.000 0.198 159 E C 1.102 177.491 176.600 -0.352 0.000 1.046 159 E CA 0.599 56.871 56.400 -0.213 0.000 0.870 159 E CB -0.554 28.934 29.700 -0.353 0.000 0.818 159 E HN 0.463 nan 8.360 nan 0.000 0.527 160 F N -0.731 119.252 119.950 0.056 0.000 2.721 160 F HA 0.236 4.763 4.527 -0.000 0.000 0.301 160 F C 1.699 177.528 175.800 0.048 0.000 1.096 160 F CA -0.492 57.525 58.000 0.029 0.000 1.308 160 F CB -0.164 38.829 39.000 -0.012 0.000 1.086 160 F HN -0.102 nan 8.300 nan 0.000 0.587 161 F N 1.652 121.668 119.950 0.111 0.000 2.069 161 F HA -0.262 4.265 4.527 -0.000 0.000 0.298 161 F C 2.175 178.004 175.800 0.047 0.000 1.113 161 F CA 1.891 59.930 58.000 0.066 0.000 1.214 161 F CB -0.191 38.828 39.000 0.031 0.000 0.978 161 F HN -0.110 nan 8.300 nan 0.000 0.474 162 D N 0.074 120.620 120.400 0.244 0.000 2.144 162 D HA -0.166 4.474 4.640 -0.000 0.000 0.199 162 D C 2.148 178.491 176.300 0.071 0.000 0.984 162 D CA 1.217 55.304 54.000 0.144 0.000 0.834 162 D CB -0.289 40.571 40.800 0.099 0.000 0.955 162 D HN 0.294 nan 8.370 nan 0.000 0.465 163 K N 0.901 121.341 120.400 0.066 0.000 2.020 163 K HA -0.142 4.178 4.320 -0.000 0.000 0.212 163 K C 2.172 178.815 176.600 0.071 0.000 1.050 163 K CA 1.452 57.781 56.287 0.071 0.000 0.929 163 K CB -0.211 32.351 32.500 0.103 0.000 0.714 163 K HN 0.030 nan 8.250 nan 0.000 0.443 164 A N 1.320 124.144 122.820 0.006 0.000 1.892 164 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 164 A C 2.147 179.737 177.584 0.010 0.000 1.188 164 A CA 1.634 53.651 52.037 -0.032 0.000 0.631 164 A CB -0.879 17.956 19.000 -0.275 0.000 0.822 164 A HN 0.208 nan 8.150 nan 0.000 0.447 165 L N -1.050 120.138 121.223 -0.058 0.000 1.989 165 L HA -0.248 4.092 4.340 -0.000 0.000 0.211 165 L C 3.146 180.030 176.870 0.023 0.000 1.071 165 L CA 1.387 56.215 54.840 -0.020 0.000 0.749 165 L CB -0.760 41.310 42.059 0.019 0.000 0.890 165 L HN 0.474 nan 8.230 nan 0.000 0.431 166 A N -0.192 122.661 122.820 0.055 0.000 1.898 166 A HA -0.259 4.061 4.320 -0.000 0.000 0.216 166 A C 2.173 179.804 177.584 0.080 0.000 1.181 166 A CA 1.436 53.506 52.037 0.055 0.000 0.620 166 A CB -0.844 18.191 19.000 0.058 0.000 0.819 166 A HN 0.392 nan 8.150 nan 0.000 0.442 167 F N 1.347 121.281 119.950 -0.027 0.000 2.065 167 F HA -0.208 4.319 4.527 -0.000 0.000 0.298 167 F C 2.511 178.291 175.800 -0.033 0.000 1.112 167 F CA 1.445 59.429 58.000 -0.027 0.000 1.212 167 F CB -0.741 38.241 39.000 -0.030 0.000 0.975 167 F HN 0.254 nan 8.300 nan 0.000 0.476 168 A N 0.101 122.856 122.820 -0.109 0.000 1.883 168 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 168 A C 2.285 179.749 177.584 -0.201 0.000 1.186 168 A CA 3.047 54.947 52.037 -0.229 0.000 0.624 168 A CB -1.711 17.232 19.000 -0.094 0.000 0.822 168 A HN 0.605 nan 8.150 nan 0.000 0.444 169 Q N -0.243 119.491 119.800 -0.109 0.000 2.030 169 Q HA -0.266 4.074 4.340 -0.000 0.000 0.204 169 Q C 2.264 178.201 176.000 -0.105 0.000 0.986 169 Q CA 2.060 57.814 55.803 -0.082 0.000 0.843 169 Q CB -0.789 27.926 28.738 -0.038 0.000 0.904 169 Q HN 0.815 nan 8.270 nan 0.000 0.420 170 R N -0.459 119.974 120.500 -0.112 0.000 2.083 170 R HA -0.082 4.257 4.340 -0.000 0.000 0.237 170 R C 2.458 178.656 176.300 -0.171 0.000 1.137 170 R CA 1.560 57.594 56.100 -0.110 0.000 0.951 170 R CB -0.782 29.477 30.300 -0.068 0.000 0.851 170 R HN 0.431 nan 8.270 nan 0.000 0.434 171 V N 1.954 121.676 119.914 -0.320 0.000 2.295 171 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 171 V C 1.952 177.927 176.094 -0.198 0.000 1.049 171 V CA 1.746 63.850 62.300 -0.327 0.000 1.024 171 V CB -0.596 30.875 31.823 -0.586 0.000 0.648 171 V HN 0.333 nan 8.190 nan 0.000 0.447 172 N N 0.262 118.853 118.700 -0.182 0.000 2.043 172 N HA -0.215 4.525 4.740 -0.000 0.000 0.193 172 N C 1.942 177.403 175.510 -0.081 0.000 1.037 172 N CA 1.832 54.814 53.050 -0.113 0.000 0.851 172 N CB -0.343 38.086 38.487 -0.097 0.000 1.027 172 N HN 0.555 nan 8.380 nan 0.000 0.422 173 E N 0.625 120.779 120.200 -0.078 0.000 2.347 173 E HA 0.033 4.383 4.350 -0.000 0.000 0.196 173 E C 0.685 177.256 176.600 -0.049 0.000 1.008 173 E CA 0.895 57.262 56.400 -0.054 0.000 0.852 173 E CB 0.002 29.674 29.700 -0.045 0.000 0.783 173 E HN 0.293 nan 8.360 nan 0.000 0.505 174 N N -0.474 118.190 118.700 -0.060 0.000 2.171 174 N HA 0.059 4.799 4.740 -0.000 0.000 0.212 174 N C -0.463 175.021 175.510 -0.044 0.000 1.184 174 N CA 0.742 53.764 53.050 -0.047 0.000 0.888 174 N CB 1.170 39.630 38.487 -0.045 0.000 1.038 174 N HN 0.190 nan 8.380 nan 0.000 0.517 175 T N -2.811 111.711 114.554 -0.053 0.000 2.865 175 T HA 0.331 4.681 4.350 -0.000 0.000 0.294 175 T C -0.301 174.375 174.700 -0.040 0.000 1.119 175 T CA -0.631 61.443 62.100 -0.043 0.000 1.007 175 T CB 2.082 70.918 68.868 -0.052 0.000 1.225 175 T HN -0.298 nan 8.240 nan 0.000 0.515 176 D N 0.200 120.583 120.400 -0.028 0.000 2.319 176 D HA 0.143 4.783 4.640 -0.000 0.000 0.230 176 D C 0.451 176.737 176.300 -0.024 0.000 1.094 176 D CA -0.045 53.941 54.000 -0.023 0.000 0.856 176 D CB -0.331 40.460 40.800 -0.015 0.000 0.915 176 D HN 0.599 nan 8.370 nan 0.000 0.517 177 C N 1.189 120.470 119.300 -0.032 0.000 2.452 177 C HA 0.381 4.841 4.460 -0.000 0.000 0.379 177 C C 0.274 175.239 174.990 -0.041 0.000 1.275 177 C CA -0.526 58.474 59.018 -0.030 0.000 2.056 177 C CB 0.060 27.781 27.740 -0.031 0.000 2.506 177 C HN -0.036 nan 8.230 nan 0.000 0.560 178 V N 7.548 127.447 119.914 -0.026 0.000 2.364 178 V HA 0.434 4.554 4.120 -0.000 0.000 0.272 178 V C 0.059 176.136 176.094 -0.029 0.000 1.036 178 V CA -0.230 62.053 62.300 -0.028 0.000 0.880 178 V CB 0.980 32.795 31.823 -0.013 0.000 0.991 178 V HN 0.740 nan 8.190 nan 0.000 0.460 179 V N 4.364 124.246 119.914 -0.054 0.000 2.555 179 V HA 0.719 4.838 4.120 -0.000 0.000 0.302 179 V C 0.226 176.289 176.094 -0.050 0.000 1.038 179 V CA -0.405 61.863 62.300 -0.053 0.000 0.887 179 V CB 2.155 33.911 31.823 -0.112 0.000 0.991 179 V HN 0.999 nan 8.190 nan 0.000 0.434 180 T N 1.090 115.621 114.554 -0.039 0.000 2.893 180 T HA 0.805 5.155 4.350 -0.000 0.000 0.291 180 T C -0.891 173.743 174.700 -0.111 0.000 1.028 180 T CA -0.791 61.272 62.100 -0.062 0.000 0.995 180 T CB 1.911 70.752 68.868 -0.046 0.000 1.051 180 T HN 0.306 nan 8.240 nan 0.000 0.470 181 V N 2.347 122.169 119.914 -0.153 0.000 2.448 181 V HA 0.637 4.757 4.120 -0.000 0.000 0.295 181 V C -0.088 175.825 176.094 -0.302 0.000 1.025 181 V CA -0.497 61.651 62.300 -0.253 0.000 0.859 181 V CB 1.737 33.393 31.823 -0.280 0.000 0.988 181 V HN 1.176 nan 8.190 nan 0.000 0.431 182 T N 2.915 117.157 114.554 -0.521 0.000 2.876 182 T HA 0.314 4.664 4.350 -0.000 0.000 0.289 182 T C -0.748 173.774 174.700 -0.296 0.000 1.014 182 T CA -0.456 61.326 62.100 -0.531 0.000 0.986 182 T CB 1.693 69.884 68.868 -1.129 0.000 1.021 182 T HN 0.803 nan 8.240 nan 0.000 0.458 183 D N 1.722 122.168 120.400 0.077 0.000 2.390 183 D HA 0.058 4.698 4.640 -0.000 0.000 0.249 183 D C 1.151 177.571 176.300 0.199 0.000 1.144 183 D CA -0.316 53.848 54.000 0.273 0.000 0.880 183 D CB 0.806 41.712 40.800 0.177 0.000 1.182 183 D HN 0.442 nan 8.370 nan 0.000 0.451 184 L N 3.996 125.343 121.223 0.206 0.000 2.127 184 L HA -0.173 4.167 4.340 -0.000 0.000 0.211 184 L C 2.159 179.065 176.870 0.059 0.000 1.089 184 L CA 1.623 56.542 54.840 0.131 0.000 0.757 184 L CB -0.248 41.815 42.059 0.005 0.000 0.899 184 L HN 0.634 nan 8.230 nan 0.000 0.434 185 A N -0.925 121.933 122.820 0.064 0.000 1.917 185 A HA -0.279 4.041 4.320 -0.000 0.000 0.219 185 A C 1.320 178.945 177.584 0.069 0.000 1.182 185 A CA 1.622 53.683 52.037 0.039 0.000 0.633 185 A CB -0.660 18.353 19.000 0.022 0.000 0.819 185 A HN 0.473 nan 8.150 nan 0.000 0.448 186 D N 0.233 120.704 120.400 0.118 0.000 2.482 186 D HA 0.091 4.731 4.640 -0.000 0.000 0.244 186 D C 1.091 177.514 176.300 0.205 0.000 1.242 186 D CA 0.173 54.264 54.000 0.151 0.000 1.097 186 D CB 0.013 40.914 40.800 0.169 0.000 1.109 186 D HN 0.502 nan 8.370 nan 0.000 0.510 187 Q N 1.360 121.247 119.800 0.145 0.000 2.226 187 Q HA -0.193 4.147 4.340 -0.000 0.000 0.204 187 Q C 1.644 177.762 176.000 0.197 0.000 0.975 187 Q CA 0.883 56.789 55.803 0.171 0.000 0.866 187 Q CB 0.204 29.010 28.738 0.114 0.000 0.915 187 Q HN 0.617 nan 8.270 nan 0.000 0.440 188 Q N -0.014 119.878 119.800 0.153 0.000 2.137 188 Q HA -0.086 4.254 4.340 -0.000 0.000 0.198 188 Q C 1.925 178.019 176.000 0.157 0.000 0.960 188 Q CA 0.987 56.863 55.803 0.123 0.000 0.847 188 Q CB -0.016 28.776 28.738 0.089 0.000 0.915 188 Q HN 0.337 nan 8.270 nan 0.000 0.448 189 A N 0.354 123.310 122.820 0.227 0.000 1.972 189 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 189 A C 1.741 179.566 177.584 0.402 0.000 1.169 189 A CA 1.050 53.277 52.037 0.316 0.000 0.635 189 A CB -0.747 18.472 19.000 0.365 0.000 0.810 189 A HN 0.561 nan 8.150 nan 0.000 0.446 190 F N 0.736 120.736 119.950 0.083 0.000 2.163 190 F HA 0.081 4.608 4.527 -0.000 0.000 0.297 190 F C 2.522 178.204 175.800 -0.197 0.000 1.094 190 F CA 0.678 58.480 58.000 -0.331 0.000 1.290 190 F CB -0.665 38.136 39.000 -0.332 0.000 1.017 190 F HN 0.238 nan 8.300 nan 0.000 0.483 191 A N 0.039 122.827 122.820 -0.053 0.000 1.902 191 A HA -0.188 4.131 4.320 -0.000 0.000 0.217 191 A C 2.139 179.662 177.584 -0.101 0.000 1.181 191 A CA 1.868 53.830 52.037 -0.126 0.000 0.623 191 A CB -0.808 18.182 19.000 -0.018 0.000 0.818 191 A HN 0.533 nan 8.150 nan 0.000 0.443 192 E N -0.318 119.871 120.200 -0.019 0.000 2.152 192 E HA -0.021 4.329 4.350 -0.000 0.000 0.192 192 E C 2.313 178.914 176.600 0.001 0.000 0.983 192 E CA 0.698 57.103 56.400 0.007 0.000 0.818 192 E CB -0.248 29.485 29.700 0.054 0.000 0.758 192 E HN 0.619 nan 8.360 nan 0.000 0.467 193 A N 1.566 124.384 122.820 -0.004 0.000 1.858 193 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 193 A C 2.212 179.741 177.584 -0.092 0.000 1.190 193 A CA 1.012 53.056 52.037 0.011 0.000 0.617 193 A CB -0.712 18.320 19.000 0.052 0.000 0.827 193 A HN 0.127 nan 8.150 nan 0.000 0.443 194 L N -0.782 120.282 121.223 -0.264 0.000 2.083 194 L HA -0.223 4.117 4.340 -0.000 0.000 0.209 194 L C 3.089 179.948 176.870 -0.019 0.000 1.083 194 L CA 1.068 55.758 54.840 -0.249 0.000 0.752 194 L CB -0.527 41.251 42.059 -0.469 0.000 0.899 194 L HN 0.477 nan 8.230 nan 0.000 0.433 195 A N -0.125 122.686 122.820 -0.014 0.000 1.933 195 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 195 A C 2.375 179.966 177.584 0.012 0.000 1.175 195 A CA 1.873 53.926 52.037 0.027 0.000 0.628 195 A CB -0.512 18.469 19.000 -0.032 0.000 0.814 195 A HN 0.518 nan 8.150 nan 0.000 0.444 196 S N -0.971 114.743 115.700 0.023 0.000 2.593 196 S HA 0.565 5.035 4.470 -0.000 0.000 0.217 196 S C 0.726 175.372 174.600 0.076 0.000 0.966 196 S CA 0.260 58.479 58.200 0.031 0.000 0.914 196 S CB -0.429 62.791 63.200 0.033 0.000 0.776 196 S HN 0.795 nan 8.310 nan 0.000 0.523 197 A N 1.115 124.001 122.820 0.110 0.000 2.304 197 A HA 0.553 4.872 4.320 -0.000 0.000 0.301 197 A C 0.515 178.195 177.584 0.160 0.000 1.132 197 A CA -0.572 51.526 52.037 0.102 0.000 0.819 197 A CB 0.604 19.623 19.000 0.032 0.000 1.094 197 A HN 0.269 nan 8.150 nan 0.000 0.492 198 D N 0.339 120.825 120.400 0.144 0.000 2.324 198 D HA 0.177 4.817 4.640 -0.000 0.000 0.212 198 D C -0.103 176.259 176.300 0.103 0.000 0.984 198 D CA 1.236 55.362 54.000 0.210 0.000 0.885 198 D CB 0.392 41.376 40.800 0.307 0.000 0.996 198 D HN 0.521 nan 8.370 nan 0.000 0.505 199 I N 1.268 121.855 120.570 0.028 0.000 2.569 199 I HA 0.216 4.386 4.170 -0.000 0.000 0.290 199 I C -1.222 174.853 176.117 -0.070 0.000 1.088 199 I CA -1.001 60.242 61.300 -0.095 0.000 1.047 199 I CB 2.945 40.882 38.000 -0.106 0.000 1.237 199 I HN -0.244 nan 8.210 nan 0.000 0.421 200 L N 5.596 126.756 121.223 -0.106 0.000 2.305 200 L HA 0.695 5.035 4.340 -0.000 0.000 0.284 200 L C -0.712 176.126 176.870 -0.053 0.000 1.013 200 L CA 0.437 55.230 54.840 -0.079 0.000 0.819 200 L CB 1.584 43.575 42.059 -0.112 0.000 1.227 200 L HN 0.590 nan 8.230 nan 0.000 0.417 201 T N 4.026 118.565 114.554 -0.025 0.000 2.881 201 T HA 0.320 4.670 4.350 -0.000 0.000 0.291 201 T C -0.778 173.900 174.700 -0.037 0.000 0.990 201 T CA -0.432 61.653 62.100 -0.025 0.000 0.976 201 T CB 0.892 69.727 68.868 -0.054 0.000 0.970 201 T HN 0.594 nan 8.240 nan 0.000 0.438 202 N N 1.899 120.576 118.700 -0.038 0.000 2.439 202 N HA 0.447 5.187 4.740 -0.000 0.000 0.249 202 N C 0.878 176.335 175.510 -0.087 0.000 1.003 202 N CA -0.390 52.629 53.050 -0.052 0.000 0.942 202 N CB 0.714 39.172 38.487 -0.048 0.000 1.115 202 N HN 0.763 nan 8.380 nan 0.000 0.505 203 G N 1.761 110.492 108.800 -0.115 0.000 3.453 203 G HA2 0.038 3.998 3.960 -0.000 0.000 0.263 203 G HA3 0.038 3.998 3.960 -0.000 0.000 0.263 203 G C 0.409 175.211 174.900 -0.163 0.000 1.060 203 G CA 0.024 45.035 45.100 -0.150 0.000 0.793 203 G HN 0.633 nan 8.290 nan 0.000 0.532 204 T N -2.696 111.771 114.554 -0.145 0.000 2.862 204 T HA 0.369 4.719 4.350 -0.000 0.000 0.276 204 T C 1.111 175.724 174.700 -0.145 0.000 0.974 204 T CA -0.537 61.464 62.100 -0.164 0.000 0.966 204 T CB 1.827 70.612 68.868 -0.138 0.000 1.072 204 T HN 0.010 nan 8.240 nan 0.000 0.538 205 K N -0.053 120.260 120.400 -0.144 0.000 2.432 205 K HA 0.162 4.481 4.320 -0.000 0.000 0.196 205 K C 0.320 176.855 176.600 -0.107 0.000 1.038 205 K CA 0.013 56.224 56.287 -0.126 0.000 0.986 205 K CB -0.143 32.290 32.500 -0.112 0.000 0.782 205 K HN 0.366 nan 8.250 nan 0.000 0.485 206 V N 2.005 121.862 119.914 -0.095 0.000 2.557 206 V HA 0.138 4.258 4.120 -0.000 0.000 0.301 206 V C 0.865 176.908 176.094 -0.084 0.000 1.026 206 V CA 0.838 63.090 62.300 -0.080 0.000 1.137 206 V CB -0.223 31.559 31.823 -0.069 0.000 0.917 206 V HN 0.675 nan 8.190 nan 0.000 0.484 210 P HA 0.149 nan 4.420 nan 0.000 0.231 210 P C 0.719 177.991 177.300 -0.047 0.000 1.168 210 P CA 0.434 63.504 63.100 -0.050 0.000 0.779 210 P CB 0.182 31.858 31.700 -0.040 0.000 0.844 211 L N 1.603 122.795 121.223 -0.052 0.000 2.821 211 L HA -0.052 4.288 4.340 -0.000 0.000 0.254 211 L C 2.209 179.047 176.870 -0.054 0.000 1.151 211 L CA 0.340 55.151 54.840 -0.049 0.000 0.937 211 L CB -0.681 41.346 42.059 -0.054 0.000 1.141 211 L HN 0.205 nan 8.230 nan 0.000 0.425 212 E N -0.527 119.640 120.200 -0.055 0.000 2.455 212 E HA -0.198 4.152 4.350 -0.000 0.000 0.202 212 E C 0.145 176.719 176.600 -0.044 0.000 1.045 212 E CA 0.739 57.105 56.400 -0.055 0.000 0.872 212 E CB -0.150 29.520 29.700 -0.050 0.000 0.792 212 E HN 0.526 nan 8.360 nan 0.000 0.542 213 N N 1.779 120.457 118.700 -0.037 0.000 2.839 213 N HA 0.098 4.838 4.740 -0.000 0.000 0.314 213 N C -0.741 174.751 175.510 -0.029 0.000 1.449 213 N CA 0.122 53.154 53.050 -0.030 0.000 1.050 213 N CB 0.525 38.998 38.487 -0.023 0.000 1.364 213 N HN 0.483 nan 8.380 nan 0.000 0.512 214 E N -1.409 118.770 120.200 -0.034 0.000 2.389 214 E HA 0.349 4.699 4.350 -0.000 0.000 0.281 214 E C -1.645 174.934 176.600 -0.036 0.000 1.111 214 E CA -0.887 55.494 56.400 -0.031 0.000 0.869 214 E CB 0.673 30.355 29.700 -0.030 0.000 1.259 214 E HN 0.015 nan 8.360 nan 0.000 0.434 215 S N 0.844 116.528 115.700 -0.028 0.000 2.627 215 S HA 0.449 4.919 4.470 -0.000 0.000 0.283 215 S C 0.355 174.944 174.600 -0.019 0.000 1.127 215 S CA -1.059 57.126 58.200 -0.026 0.000 0.863 215 S CB 1.012 64.202 63.200 -0.018 0.000 1.121 215 S HN 0.569 nan 8.310 nan 0.000 0.479 216 L N 0.806 122.019 121.223 -0.018 0.000 2.627 216 L HA 0.242 4.582 4.340 -0.000 0.000 0.233 216 L C -0.530 176.371 176.870 0.052 0.000 1.144 216 L CA 0.144 54.960 54.840 -0.040 0.000 0.892 216 L CB -0.005 41.997 42.059 -0.094 0.000 1.039 216 L HN 0.430 nan 8.230 nan 0.000 0.442 217 V N 0.888 120.861 119.914 0.099 0.000 2.350 217 V HA 0.100 4.219 4.120 -0.000 0.000 0.285 217 V C 0.522 176.660 176.094 0.073 0.000 1.014 217 V CA -0.596 61.797 62.300 0.155 0.000 0.831 217 V CB 1.435 33.308 31.823 0.083 0.000 1.000 217 V HN 0.341 nan 8.190 nan 0.000 0.433 218 N N 3.206 121.958 118.700 0.085 0.000 2.207 218 N HA -0.031 4.709 4.740 -0.000 0.000 0.182 218 N C 0.301 175.826 175.510 0.025 0.000 1.020 218 N CA 0.684 53.760 53.050 0.043 0.000 0.858 218 N CB 0.156 38.669 38.487 0.043 0.000 0.991 218 N HN 0.575 nan 8.380 nan 0.000 0.427 219 D N -0.982 119.432 120.400 0.024 0.000 2.649 219 D HA 0.310 4.950 4.640 -0.000 0.000 0.249 219 D C 0.777 177.072 176.300 -0.009 0.000 1.112 219 D CA -0.664 53.340 54.000 0.006 0.000 0.850 219 D CB 1.536 42.341 40.800 0.007 0.000 1.399 219 D HN 0.034 nan 8.370 nan 0.000 0.503 220 I N 1.821 122.383 120.570 -0.013 0.000 2.657 220 I HA -0.250 3.920 4.170 -0.000 0.000 0.261 220 I C 1.974 178.075 176.117 -0.025 0.000 1.212 220 I CA 1.015 62.301 61.300 -0.024 0.000 1.453 220 I CB -0.121 37.867 38.000 -0.020 0.000 1.092 220 I HN 0.356 nan 8.210 nan 0.000 0.452 221 S N 0.513 116.203 115.700 -0.016 0.000 2.515 221 S HA -0.011 4.459 4.470 -0.000 0.000 0.231 221 S C 1.767 176.355 174.600 -0.020 0.000 0.987 221 S CA 0.413 58.606 58.200 -0.011 0.000 0.936 221 S CB -0.372 62.825 63.200 -0.005 0.000 0.766 221 S HN 0.468 nan 8.310 nan 0.000 0.528 222 L N 0.287 121.485 121.223 -0.041 0.000 2.313 222 L HA 0.263 4.603 4.340 -0.000 0.000 0.214 222 L C 0.786 177.594 176.870 -0.104 0.000 1.119 222 L CA 0.458 55.248 54.840 -0.083 0.000 0.809 222 L CB -0.335 41.657 42.059 -0.111 0.000 0.933 222 L HN 0.327 nan 8.230 nan 0.000 0.449 223 L N -0.755 120.414 121.223 -0.090 0.000 2.375 223 L HA 0.338 4.678 4.340 -0.000 0.000 0.268 223 L C -0.510 176.332 176.870 -0.047 0.000 1.058 223 L CA -0.775 53.985 54.840 -0.134 0.000 0.803 223 L CB 1.318 43.290 42.059 -0.144 0.000 1.212 223 L HN 0.152 nan 8.230 nan 0.000 0.451 224 H N -0.925 118.109 119.070 -0.059 0.000 2.894 224 H HA 0.536 5.091 4.556 -0.000 0.000 0.367 224 H C -2.911 172.402 175.328 -0.026 0.000 1.144 224 H CA -2.477 53.547 56.048 -0.039 0.000 1.180 224 H CB 1.097 30.836 29.762 -0.037 0.000 1.758 224 H HN 0.227 nan 8.280 nan 0.000 0.541 225 P HA 0.117 nan 4.420 nan 0.000 0.269 225 P C 0.983 178.364 177.300 0.135 0.000 1.217 225 P CA 1.525 64.661 63.100 0.060 0.000 0.783 225 P CB 0.770 32.505 31.700 0.058 0.000 0.898 226 G N 0.137 108.982 108.800 0.075 0.000 2.317 226 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.227 226 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.227 226 G C -0.152 174.813 174.900 0.108 0.000 1.042 226 G CA 0.144 45.324 45.100 0.133 0.000 0.623 226 G HN 0.688 nan 8.290 nan 0.000 0.509 227 L N 1.754 122.932 121.223 -0.076 0.000 2.410 227 L HA 0.743 5.083 4.340 -0.000 0.000 0.273 227 L C 0.316 177.093 176.870 -0.155 0.000 1.152 227 L CA -0.635 54.070 54.840 -0.224 0.000 0.855 227 L CB 1.031 42.712 42.059 -0.631 0.000 1.129 227 L HN 0.451 nan 8.230 nan 0.000 0.463 228 L N 6.444 127.564 121.223 -0.173 0.000 2.275 228 L HA 0.566 4.906 4.340 -0.000 0.000 0.288 228 L C -0.925 175.807 176.870 -0.230 0.000 1.046 228 L CA -0.005 54.680 54.840 -0.258 0.000 0.805 228 L CB 1.364 43.078 42.059 -0.575 0.000 1.193 228 L HN 0.428 nan 8.230 nan 0.000 0.426 229 V N 4.034 123.844 119.914 -0.173 0.000 2.384 229 V HA 0.567 4.687 4.120 -0.000 0.000 0.287 229 V C 0.164 176.198 176.094 -0.101 0.000 1.020 229 V CA -0.286 61.936 62.300 -0.130 0.000 0.850 229 V CB 1.595 33.351 31.823 -0.111 0.000 0.987 229 V HN 0.909 nan 8.190 nan 0.000 0.436 230 T N 1.126 115.647 114.554 -0.054 0.000 2.855 230 T HA 0.768 5.118 4.350 -0.000 0.000 0.281 230 T C -0.704 174.022 174.700 0.043 0.000 1.007 230 T CA -0.709 61.395 62.100 0.007 0.000 1.009 230 T CB 2.210 71.159 68.868 0.135 0.000 0.983 230 T HN 0.619 nan 8.240 nan 0.000 0.455 231 E N 1.147 121.365 120.200 0.029 0.000 2.210 231 E HA 0.487 4.837 4.350 -0.000 0.000 0.266 231 E C -0.097 176.537 176.600 0.057 0.000 0.883 231 E CA -0.842 55.561 56.400 0.006 0.000 0.761 231 E CB 1.076 30.735 29.700 -0.069 0.000 1.156 231 E HN 0.716 nan 8.360 nan 0.000 0.412 232 C N 2.988 122.311 119.300 0.039 0.000 2.485 232 C HA 0.206 4.666 4.460 -0.000 0.000 0.278 232 C C 0.477 175.460 174.990 -0.011 0.000 1.356 232 C CA -0.287 58.761 59.018 0.051 0.000 1.747 232 C CB -0.094 27.644 27.740 -0.004 0.000 2.001 232 C HN 0.518 nan 8.230 nan 0.000 0.501 233 V N 2.150 122.010 119.914 -0.090 0.000 2.599 233 V HA -0.035 4.085 4.120 -0.000 0.000 0.300 233 V C 0.511 176.487 176.094 -0.197 0.000 1.034 233 V CA 0.687 62.877 62.300 -0.183 0.000 1.115 233 V CB -0.027 31.687 31.823 -0.181 0.000 0.934 233 V HN 0.637 nan 8.190 nan 0.000 0.485 234 Y N 2.365 122.496 120.300 -0.280 0.000 2.527 234 Y HA 0.515 5.065 4.550 -0.000 0.000 0.247 234 Y C 0.324 175.995 175.900 -0.383 0.000 1.138 234 Y CA -1.153 56.645 58.100 -0.505 0.000 1.228 234 Y CB 0.123 38.150 38.460 -0.721 0.000 1.252 234 Y HN 0.541 nan 8.280 nan 0.000 0.531 235 N N 3.088 121.551 118.700 -0.395 0.000 2.577 235 N HA 0.364 5.104 4.740 -0.000 0.000 0.275 235 N C -3.178 172.227 175.510 -0.176 0.000 1.091 235 N CA -1.911 51.007 53.050 -0.220 0.000 0.843 235 N CB 1.732 40.047 38.487 -0.285 0.000 1.295 235 N HN -0.013 nan 8.380 nan 0.000 0.530 236 P HA 0.108 nan 4.420 nan 0.000 0.276 236 P C -0.146 177.125 177.300 -0.047 0.000 1.252 236 P CA -0.202 62.877 63.100 -0.034 0.000 0.802 236 P CB 0.759 32.452 31.700 -0.012 0.000 1.035 240 K N -0.393 119.971 120.400 -0.060 0.000 2.057 240 K HA 0.017 4.337 4.320 -0.000 0.000 0.206 240 K C 2.115 178.688 176.600 -0.046 0.000 1.050 240 K CA 1.400 57.660 56.287 -0.045 0.000 0.935 240 K CB -0.371 32.107 32.500 -0.037 0.000 0.715 240 K HN 0.420 nan 8.250 nan 0.000 0.439 241 L N 1.662 122.854 121.223 -0.052 0.000 2.042 241 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 241 L C 1.934 178.768 176.870 -0.059 0.000 1.076 241 L CA 1.545 56.355 54.840 -0.049 0.000 0.749 241 L CB -0.363 41.667 42.059 -0.048 0.000 0.893 241 L HN 0.249 nan 8.230 nan 0.000 0.432 242 L N -1.051 120.128 121.223 -0.074 0.000 2.046 242 L HA -0.242 4.098 4.340 -0.000 0.000 0.208 242 L C 2.667 179.498 176.870 -0.064 0.000 1.077 242 L CA 1.510 56.301 54.840 -0.082 0.000 0.747 242 L CB -0.557 41.432 42.059 -0.117 0.000 0.896 242 L HN 0.410 nan 8.230 nan 0.000 0.432 243 Q N -0.577 119.190 119.800 -0.055 0.000 2.119 243 Q HA -0.240 4.100 4.340 -0.000 0.000 0.201 243 Q C 2.254 178.233 176.000 -0.033 0.000 0.972 243 Q CA 1.348 57.129 55.803 -0.037 0.000 0.847 243 Q CB -0.044 28.677 28.738 -0.029 0.000 0.903 243 Q HN 0.566 nan 8.270 nan 0.000 0.433 244 Q N 0.068 119.846 119.800 -0.037 0.000 2.050 244 Q HA -0.160 4.180 4.340 -0.000 0.000 0.202 244 Q C 2.132 178.106 176.000 -0.043 0.000 0.980 244 Q CA 1.447 57.229 55.803 -0.035 0.000 0.840 244 Q CB -0.226 28.491 28.738 -0.035 0.000 0.898 244 Q HN 0.377 nan 8.270 nan 0.000 0.424 245 A N 0.773 123.561 122.820 -0.054 0.000 1.933 245 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 245 A C 2.202 179.756 177.584 -0.050 0.000 1.175 245 A CA 1.986 53.985 52.037 -0.064 0.000 0.628 245 A CB -1.102 17.852 19.000 -0.078 0.000 0.814 245 A HN 0.471 nan 8.150 nan 0.000 0.444 246 Q N -0.805 118.971 119.800 -0.040 0.000 2.378 246 Q HA 0.021 4.361 4.340 -0.000 0.000 0.205 246 Q C 1.418 177.407 176.000 -0.019 0.000 0.954 246 Q CA 1.302 57.089 55.803 -0.027 0.000 0.901 246 Q CB -0.725 28.000 28.738 -0.021 0.000 0.981 246 Q HN 0.877 nan 8.270 nan 0.000 0.483 247 Q N -1.023 118.764 119.800 -0.022 0.000 2.341 247 Q HA 0.602 4.942 4.340 -0.000 0.000 0.325 247 Q C 0.257 176.247 176.000 -0.017 0.000 0.920 247 Q CA 0.207 56.001 55.803 -0.016 0.000 1.065 247 Q CB 0.774 29.504 28.738 -0.014 0.000 1.218 247 Q HN 0.570 nan 8.270 nan 0.000 0.434 248 A N -1.102 121.705 122.820 -0.021 0.000 2.654 248 A HA 0.443 4.762 4.320 -0.000 0.000 0.203 248 A C 1.043 178.616 177.584 -0.018 0.000 1.306 248 A CA 0.189 52.213 52.037 -0.022 0.000 1.041 248 A CB 0.165 19.143 19.000 -0.037 0.000 1.217 248 A HN 0.397 nan 8.150 nan 0.000 0.510 249 G N -0.727 108.063 108.800 -0.015 0.000 2.148 249 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.254 249 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.254 249 G C 0.403 175.295 174.900 -0.014 0.000 0.981 249 G CA 0.270 45.366 45.100 -0.008 0.000 0.670 249 G HN 0.988 nan 8.290 nan 0.000 0.528 250 C N 1.080 120.359 119.300 -0.036 0.000 2.652 250 C HA 0.485 4.944 4.460 -0.000 0.000 0.412 250 C C 1.265 176.231 174.990 -0.041 0.000 1.294 250 C CA -0.447 58.539 59.018 -0.054 0.000 2.127 250 C CB 0.557 28.241 27.740 -0.093 0.000 2.691 250 C HN 0.525 nan 8.230 nan 0.000 0.615 251 K N 0.939 121.316 120.400 -0.037 0.000 2.202 251 K HA 0.475 4.795 4.320 -0.000 0.000 0.264 251 K C 0.261 176.823 176.600 -0.064 0.000 1.010 251 K CA 0.180 56.448 56.287 -0.031 0.000 0.940 251 K CB 0.767 33.261 32.500 -0.010 0.000 0.983 251 K HN 0.817 nan 8.250 nan 0.000 0.475 252 T N 0.693 115.215 114.554 -0.053 0.000 2.864 252 T HA 0.629 4.979 4.350 -0.000 0.000 0.299 252 T C -1.442 173.222 174.700 -0.059 0.000 1.166 252 T CA -0.838 61.221 62.100 -0.068 0.000 1.007 252 T CB 0.823 69.656 68.868 -0.059 0.000 1.219 252 T HN 0.434 nan 8.240 nan 0.000 0.506 253 I N 3.725 124.251 120.570 -0.073 0.000 2.534 253 I HA 0.307 4.477 4.170 -0.000 0.000 0.286 253 I C -0.681 175.394 176.117 -0.070 0.000 1.094 253 I CA -1.001 60.260 61.300 -0.065 0.000 1.055 253 I CB 1.936 39.866 38.000 -0.117 0.000 1.225 253 I HN 0.770 nan 8.210 nan 0.000 0.435 254 D N 4.511 124.882 120.400 -0.050 0.000 2.433 254 D HA 0.184 4.824 4.640 -0.000 0.000 0.255 254 D C 1.391 177.649 176.300 -0.071 0.000 1.226 254 D CA -0.356 53.585 54.000 -0.098 0.000 1.015 254 D CB 0.763 41.460 40.800 -0.172 0.000 1.091 254 D HN 0.532 nan 8.370 nan 0.000 0.527 255 G N -1.244 107.476 108.800 -0.134 0.000 2.432 255 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.219 255 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.219 255 G C 1.074 175.900 174.900 -0.122 0.000 1.135 255 G CA 0.588 45.628 45.100 -0.100 0.000 0.767 255 G HN 0.453 nan 8.290 nan 0.000 0.550 256 Y N 1.495 121.767 120.300 -0.046 0.000 2.352 256 Y HA 0.117 4.667 4.550 -0.000 0.000 0.292 256 Y C 2.433 178.300 175.900 -0.055 0.000 1.136 256 Y CA -0.444 57.550 58.100 -0.177 0.000 1.227 256 Y CB -0.978 37.402 38.460 -0.132 0.000 0.991 256 Y HN 0.182 nan 8.280 nan 0.000 0.545 260 L N -1.156 120.083 121.223 0.028 0.000 2.109 260 L HA -0.112 4.227 4.340 -0.000 0.000 0.207 260 L C 1.912 178.652 176.870 -0.215 0.000 1.086 260 L CA 2.036 56.855 54.840 -0.035 0.000 0.760 260 L CB -0.354 41.666 42.059 -0.065 0.000 0.910 260 L HN 0.394 nan 8.230 nan 0.000 0.437 261 W N -0.276 121.014 121.300 -0.016 0.000 2.436 261 W HA -0.161 4.499 4.660 -0.000 0.000 0.284 261 W C 2.823 179.263 176.519 -0.132 0.000 1.225 261 W CA 0.519 57.825 57.345 -0.064 0.000 1.271 261 W CB -0.024 29.417 29.460 -0.033 0.000 1.114 261 W HN 0.168 nan 8.180 nan 0.000 0.559 262 Q N 0.642 120.498 119.800 0.094 0.000 2.079 262 Q HA -0.111 4.229 4.340 -0.000 0.000 0.200 262 Q C 2.217 178.141 176.000 -0.126 0.000 0.974 262 Q CA 2.163 57.973 55.803 0.012 0.000 0.840 262 Q CB -0.937 27.823 28.738 0.036 0.000 0.898 262 Q HN 0.319 nan 8.270 nan 0.000 0.430 263 G N 0.552 109.217 108.800 -0.225 0.000 2.402 263 G HA2 -0.166 3.793 3.960 -0.000 0.000 0.216 263 G HA3 -0.166 3.793 3.960 -0.000 0.000 0.216 263 G C 1.594 176.027 174.900 -0.779 0.000 1.162 263 G CA 1.340 46.200 45.100 -0.400 0.000 0.777 263 G HN 0.532 nan 8.290 nan 0.000 0.539 264 A N 0.969 123.161 122.820 -1.048 0.000 1.883 264 A HA -0.092 4.227 4.320 -0.000 0.000 0.217 264 A C 2.233 179.657 177.584 -0.266 0.000 1.186 264 A CA 2.033 53.534 52.037 -0.893 0.000 0.624 264 A CB -0.411 18.399 19.000 -0.316 0.000 0.822 264 A HN 0.307 nan 8.150 nan 0.000 0.444 265 E N -0.065 120.041 120.200 -0.157 0.000 2.085 265 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 265 E C 2.246 178.667 176.600 -0.298 0.000 0.994 265 E CA 1.514 57.832 56.400 -0.137 0.000 0.801 265 E CB -0.446 29.193 29.700 -0.101 0.000 0.743 265 E HN 0.785 nan 8.360 nan 0.000 0.453 266 Q N -0.257 119.312 119.800 -0.385 0.000 1.993 266 Q HA -0.158 4.181 4.340 -0.000 0.000 0.202 266 Q C 2.168 177.810 176.000 -0.598 0.000 0.984 266 Q CA 1.317 56.673 55.803 -0.745 0.000 0.837 266 Q CB -0.399 27.917 28.738 -0.704 0.000 0.902 266 Q HN 0.214 nan 8.270 nan 0.000 0.423 267 F N 1.562 121.333 119.950 -0.300 0.000 2.063 267 F HA -0.317 4.210 4.527 -0.000 0.000 0.298 267 F C 2.331 178.105 175.800 -0.044 0.000 1.109 267 F CA 2.093 60.090 58.000 -0.006 0.000 1.212 267 F CB -0.415 38.631 39.000 0.078 0.000 0.973 267 F HN 0.004 nan 8.300 nan 0.000 0.480 268 T N 1.385 116.017 114.554 0.130 0.000 2.746 268 T HA -0.182 4.168 4.350 -0.000 0.000 0.267 268 T C 2.120 176.730 174.700 -0.149 0.000 1.039 268 T CA 1.580 63.699 62.100 0.032 0.000 1.142 268 T CB -0.564 68.356 68.868 0.088 0.000 0.866 268 T HN 0.239 nan 8.240 nan 0.000 0.444 269 L N -0.595 120.443 121.223 -0.309 0.000 2.043 269 L HA -0.158 4.182 4.340 -0.000 0.000 0.212 269 L C 2.624 179.311 176.870 -0.305 0.000 1.075 269 L CA 1.459 56.039 54.840 -0.433 0.000 0.752 269 L CB -0.403 41.190 42.059 -0.776 0.000 0.891 269 L HN 0.416 nan 8.230 nan 0.000 0.432 270 W N -0.590 120.543 121.300 -0.277 0.000 2.539 270 W HA -0.008 4.652 4.660 -0.000 0.000 0.281 270 W C 2.732 178.895 176.519 -0.593 0.000 1.220 270 W CA 1.521 58.623 57.345 -0.404 0.000 1.332 270 W CB -1.108 28.080 29.460 -0.454 0.000 1.095 270 W HN 0.305 nan 8.180 nan 0.000 0.571 271 T N -3.946 110.372 114.554 -0.394 0.000 3.040 271 T HA 0.327 4.677 4.350 -0.000 0.000 0.252 271 T C 1.812 176.452 174.700 -0.100 0.000 1.064 271 T CA 1.140 63.013 62.100 -0.379 0.000 1.110 271 T CB 0.221 68.723 68.868 -0.609 0.000 0.921 271 T HN 0.195 nan 8.240 nan 0.000 0.480 272 G N 1.642 110.397 108.800 -0.074 0.000 2.205 272 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.261 272 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.261 272 G C 0.100 175.038 174.900 0.063 0.000 0.980 272 G CA 0.284 45.389 45.100 0.009 0.000 0.632 272 G HN 0.642 nan 8.290 nan 0.000 0.533 273 K N 1.099 121.558 120.400 0.099 0.000 2.139 273 K HA 0.498 4.818 4.320 -0.000 0.000 0.243 273 K C -0.209 176.607 176.600 0.361 0.000 0.983 273 K CA -0.855 55.559 56.287 0.213 0.000 0.890 273 K CB 0.786 33.441 32.500 0.259 0.000 1.090 273 K HN 0.149 nan 8.250 nan 0.000 0.445 274 D N 0.842 121.419 120.400 0.295 0.000 2.372 274 D HA 0.042 4.682 4.640 -0.000 0.000 0.243 274 D C -0.330 176.128 176.300 0.264 0.000 1.121 274 D CA 0.058 54.220 54.000 0.270 0.000 0.898 274 D CB 0.372 41.269 40.800 0.162 0.000 1.202 274 D HN 0.190 nan 8.370 nan 0.000 0.428 275 F N 3.307 123.213 119.950 -0.074 0.000 2.410 275 F HA 0.242 4.768 4.527 -0.000 0.000 0.348 275 F C -1.682 173.911 175.800 -0.345 0.000 1.106 275 F CA -2.325 55.373 58.000 -0.504 0.000 1.163 275 F CB 0.997 39.749 39.000 -0.414 0.000 1.129 275 F HN 0.064 nan 8.300 nan 0.000 0.516 276 P HA -0.005 nan 4.420 nan 0.000 0.241 276 P C 0.804 177.719 177.300 -0.641 0.000 1.760 276 P CA -0.004 62.778 63.100 -0.531 0.000 1.081 276 P CB 0.317 31.755 31.700 -0.437 0.000 1.975 277 L N 2.373 123.298 121.223 -0.497 0.000 2.017 277 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 277 L C 1.952 178.648 176.870 -0.291 0.000 1.073 277 L CA 2.127 56.726 54.840 -0.402 0.000 0.745 277 L CB -1.043 40.800 42.059 -0.359 0.000 0.894 277 L HN 0.036 nan 8.230 nan 0.000 0.432 278 E N -1.034 119.051 120.200 -0.192 0.000 2.051 278 E HA -0.271 4.079 4.350 -0.000 0.000 0.192 278 E C 2.147 178.652 176.600 -0.157 0.000 0.991 278 E CA 1.589 57.907 56.400 -0.136 0.000 0.799 278 E CB -0.809 28.848 29.700 -0.072 0.000 0.748 278 E HN 0.647 nan 8.360 nan 0.000 0.449 279 Y N 1.698 121.839 120.300 -0.265 0.000 2.097 279 Y HA -0.260 4.290 4.550 -0.000 0.000 0.282 279 Y C 2.324 178.027 175.900 -0.327 0.000 1.152 279 Y CA 1.552 59.489 58.100 -0.271 0.000 1.136 279 Y CB -0.498 37.795 38.460 -0.278 0.000 0.975 279 Y HN -0.175 nan 8.280 nan 0.000 0.498 280 V N 0.967 120.592 119.914 -0.483 0.000 2.332 280 V HA -0.343 3.777 4.120 -0.000 0.000 0.248 280 V C 2.458 178.202 176.094 -0.583 0.000 1.055 280 V CA 2.311 64.258 62.300 -0.590 0.000 1.038 280 V CB -0.786 30.715 31.823 -0.537 0.000 0.651 280 V HN 0.391 nan 8.190 nan 0.000 0.450 281 K N 0.369 120.508 120.400 -0.435 0.000 2.001 281 K HA -0.317 4.003 4.320 -0.000 0.000 0.214 281 K C 2.375 178.696 176.600 -0.464 0.000 1.050 281 K CA 2.436 58.488 56.287 -0.391 0.000 0.934 281 K CB -0.262 32.116 32.500 -0.203 0.000 0.718 281 K HN 0.761 nan 8.250 nan 0.000 0.443 282 Q N 0.095 119.660 119.800 -0.392 0.000 2.084 282 Q HA -0.057 4.283 4.340 -0.000 0.000 0.202 282 Q C 1.021 176.765 176.000 -0.426 0.000 0.978 282 Q CA 1.014 56.609 55.803 -0.346 0.000 0.844 282 Q CB -0.453 28.128 28.738 -0.261 0.000 0.898 282 Q HN 0.052 nan 8.270 nan 0.000 0.426 286 F N 0.354 120.023 119.950 -0.469 0.000 2.765 286 F HA 0.204 4.731 4.527 -0.000 0.000 0.302 286 F C 2.218 177.684 175.800 -0.557 0.000 1.111 286 F CA 0.218 57.720 58.000 -0.830 0.000 1.359 286 F CB 1.065 39.441 39.000 -1.040 0.000 1.097 286 F HN 0.363 nan 8.300 nan 0.000 0.577 287 G N 0.516 109.205 108.800 -0.185 0.000 2.777 287 G HA2 0.426 4.385 3.960 -0.000 0.000 0.211 287 G HA3 0.426 4.385 3.960 -0.000 0.000 0.211 287 G C 0.291 175.106 174.900 -0.142 0.000 1.149 287 G CA 0.771 45.785 45.100 -0.143 0.000 0.785 287 G HN 0.340 nan 8.290 nan 0.000 0.536 288 A N 0.000 122.732 122.820 -0.147 0.000 2.254 288 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 288 A CA 0.000 51.972 52.037 -0.108 0.000 0.836 288 A CB 0.000 18.958 19.000 -0.070 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486