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 2cve_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLTLADKVVY EEEIQKSRFI AKAAPVASEE EALAFLAENR EPEATHNGHA DATA SEQUENCE YKIGLLYRFS DDGEPSGTAG RPILHAIEAQ GLDRVAVLVV RYFGGVKLGA DATA SEQUENCE GGLVRAYGGV AAEALRRAPK VPLVERVGLA FLVPFAEVGR VYALLEARAL DATA SEQUENCE KAEETYTPEG VRFALLLPKP EREGFLRALL DATRGQVALE 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.604 174.600 0.007 0.000 1.055 2 S CA 0.000 58.205 58.200 0.009 0.000 1.107 2 S CB 0.000 63.209 63.200 0.014 0.000 0.593 3 L N 1.207 122.434 121.223 0.007 0.000 2.319 3 L HA 0.881 5.221 4.340 -0.000 0.000 0.267 3 L C 0.186 177.059 176.870 0.006 0.000 1.011 3 L CA -0.535 54.308 54.840 0.004 0.000 0.818 3 L CB 2.205 44.265 42.059 0.002 0.000 1.316 3 L HN 0.695 nan 8.230 nan 0.000 0.432 4 T N 0.528 115.083 114.554 0.001 0.000 2.865 4 T HA 0.576 4.926 4.350 -0.000 0.000 0.294 4 T C -0.824 173.871 174.700 -0.009 0.000 1.119 4 T CA -0.570 61.529 62.100 -0.002 0.000 1.007 4 T CB 1.177 70.042 68.868 -0.005 0.000 1.225 4 T HN 0.315 nan 8.240 nan 0.000 0.515 5 L N 2.173 123.384 121.223 -0.019 0.000 2.397 5 L HA 0.504 4.844 4.340 -0.000 0.000 0.271 5 L C 1.241 178.095 176.870 -0.026 0.000 1.148 5 L CA -0.478 54.348 54.840 -0.024 0.000 0.825 5 L CB 1.047 43.082 42.059 -0.039 0.000 1.117 5 L HN 0.877 nan 8.230 nan 0.000 0.456 6 A N 1.438 124.248 122.820 -0.017 0.000 2.345 6 A HA 0.199 4.519 4.320 -0.000 0.000 0.225 6 A C 0.035 177.611 177.584 -0.014 0.000 1.243 6 A CA 0.264 52.293 52.037 -0.014 0.000 0.875 6 A CB -0.168 18.828 19.000 -0.007 0.000 0.929 6 A HN 0.785 nan 8.150 nan 0.000 0.502 7 D N -1.225 119.164 120.400 -0.019 0.000 2.808 7 D HA 0.194 4.834 4.640 -0.000 0.000 0.294 7 D C -1.324 174.963 176.300 -0.021 0.000 1.278 7 D CA -0.485 53.507 54.000 -0.013 0.000 0.756 7 D CB 0.622 41.424 40.800 0.003 0.000 1.271 7 D HN 0.050 nan 8.370 nan 0.000 0.425 8 K N 0.208 120.604 120.400 -0.007 0.000 2.118 8 K HA 0.608 4.928 4.320 -0.000 0.000 0.264 8 K C -0.635 175.996 176.600 0.051 0.000 1.000 8 K CA -0.768 55.522 56.287 0.006 0.000 0.929 8 K CB 2.067 34.598 32.500 0.052 0.000 1.021 8 K HN 0.181 nan 8.250 nan 0.000 0.463 9 V N 2.026 121.989 119.914 0.081 0.000 3.007 9 V HA 0.505 4.624 4.120 -0.000 0.000 0.311 9 V C -1.548 174.640 176.094 0.156 0.000 1.120 9 V CA -0.730 61.633 62.300 0.105 0.000 0.980 9 V CB 2.333 34.208 31.823 0.087 0.000 1.033 9 V HN 0.459 nan 8.190 nan 0.000 0.429 10 V N 5.561 125.571 119.914 0.160 0.000 2.638 10 V HA 0.559 4.679 4.120 -0.000 0.000 0.306 10 V C -1.521 174.706 176.094 0.221 0.000 1.052 10 V CA -0.637 61.769 62.300 0.176 0.000 0.885 10 V CB 1.725 33.627 31.823 0.131 0.000 0.999 10 V HN 0.863 nan 8.190 nan 0.000 0.424 11 Y N 3.239 123.595 120.300 0.093 0.000 2.396 11 Y HA 0.636 5.186 4.550 -0.000 0.000 0.332 11 Y C -0.561 175.395 175.900 0.094 0.000 1.034 11 Y CA -0.665 57.483 58.100 0.080 0.000 1.057 11 Y CB 1.845 40.348 38.460 0.071 0.000 1.220 11 Y HN 0.751 nan 8.280 nan 0.000 0.440 12 E N 4.656 124.470 120.200 -0.644 0.000 2.212 12 E HA 0.465 4.815 4.350 -0.000 0.000 0.268 12 E C -1.604 174.603 176.600 -0.655 0.000 0.902 12 E CA -0.669 55.458 56.400 -0.455 0.000 0.779 12 E CB 1.592 31.181 29.700 -0.185 0.000 1.172 12 E HN 0.782 nan 8.360 nan 0.000 0.409 13 E N 2.796 122.811 120.200 -0.308 0.000 2.335 13 E HA 0.137 4.486 4.350 -0.000 0.000 0.280 13 E C -1.695 174.933 176.600 0.047 0.000 0.918 13 E CA -0.549 55.758 56.400 -0.155 0.000 0.765 13 E CB 1.766 31.415 29.700 -0.085 0.000 1.218 13 E HN 0.493 nan 8.360 nan 0.000 0.425 14 E N 4.733 124.960 120.200 0.045 0.000 2.156 14 E HA 0.399 4.749 4.350 -0.000 0.000 0.279 14 E C -0.971 175.693 176.600 0.107 0.000 0.965 14 E CA -0.491 55.960 56.400 0.086 0.000 0.789 14 E CB 0.898 30.613 29.700 0.025 0.000 1.098 14 E HN 0.407 nan 8.360 nan 0.000 0.397 15 I N 4.574 125.256 120.570 0.187 0.000 2.439 15 I HA 0.103 4.273 4.170 -0.000 0.000 0.283 15 I C -0.167 176.028 176.117 0.131 0.000 1.023 15 I CA -0.505 60.877 61.300 0.136 0.000 1.100 15 I CB 1.628 39.685 38.000 0.095 0.000 1.238 15 I HN 0.706 nan 8.210 nan 0.000 0.445 16 Q N 6.239 126.077 119.800 0.063 0.000 2.435 16 Q HA -0.249 4.091 4.340 -0.000 0.000 0.312 16 Q C 0.308 176.306 176.000 -0.003 0.000 1.333 16 Q CA 0.631 56.455 55.803 0.035 0.000 0.883 16 Q CB -0.902 27.868 28.738 0.053 0.000 1.170 16 Q HN 0.784 nan 8.270 nan 0.000 0.443 17 K N -3.435 116.958 120.400 -0.012 0.000 3.612 17 K HA -0.159 4.161 4.320 -0.000 0.000 0.274 17 K C -0.220 176.333 176.600 -0.080 0.000 1.123 17 K CA 1.192 57.442 56.287 -0.061 0.000 1.059 17 K CB -1.383 31.049 32.500 -0.113 0.000 1.330 17 K HN 0.326 nan 8.250 nan 0.000 0.477 18 S N 0.995 116.672 115.700 -0.039 0.000 2.548 18 S HA 0.219 4.689 4.470 -0.000 0.000 0.277 18 S C 0.165 174.715 174.600 -0.083 0.000 1.315 18 S CA -0.578 57.566 58.200 -0.094 0.000 1.050 18 S CB 1.361 64.525 63.200 -0.061 0.000 0.918 18 S HN 0.226 nan 8.310 nan 0.000 0.497 19 R N 2.575 122.984 120.500 -0.152 0.000 2.229 19 R HA 0.366 4.706 4.340 -0.000 0.000 0.328 19 R C -1.648 174.516 176.300 -0.226 0.000 1.009 19 R CA -0.248 55.815 56.100 -0.062 0.000 0.864 19 R CB 0.269 30.588 30.300 0.032 0.000 1.085 19 R HN 0.468 nan 8.270 nan 0.000 0.453 20 F N 5.564 125.510 119.950 -0.006 0.000 2.444 20 F HA 0.467 4.994 4.527 -0.001 0.000 0.342 20 F C 0.079 175.868 175.800 -0.019 0.000 1.121 20 F CA -0.668 57.311 58.000 -0.034 0.000 0.997 20 F CB 1.629 40.567 39.000 -0.102 0.000 1.130 20 F HN 0.287 nan 8.300 nan 0.000 0.454 21 I N 3.636 124.310 120.570 0.172 0.000 2.411 21 I HA 0.502 4.671 4.170 -0.000 0.000 0.284 21 I C -0.435 175.789 176.117 0.179 0.000 1.012 21 I CA -0.738 60.640 61.300 0.129 0.000 1.119 21 I CB 1.467 39.537 38.000 0.117 0.000 1.261 21 I HN 0.635 nan 8.210 nan 0.000 0.448 22 A N 7.023 129.963 122.820 0.201 0.000 2.290 22 A HA 0.697 5.017 4.320 -0.000 0.000 0.310 22 A C -0.396 177.330 177.584 0.238 0.000 1.202 22 A CA -0.521 51.664 52.037 0.248 0.000 0.837 22 A CB 0.532 19.706 19.000 0.289 0.000 1.139 22 A HN 0.697 nan 8.150 nan 0.000 0.509 23 K N 1.466 122.021 120.400 0.258 0.000 2.463 23 K HA 0.653 4.973 4.320 -0.000 0.000 0.255 23 K C -0.759 176.102 176.600 0.435 0.000 0.942 23 K CA -0.304 56.170 56.287 0.312 0.000 0.814 23 K CB 2.333 34.984 32.500 0.253 0.000 1.122 23 K HN 0.779 nan 8.250 nan 0.000 0.425 24 A N 1.821 124.834 122.820 0.322 0.000 2.413 24 A HA 0.955 5.274 4.320 -0.000 0.000 0.307 24 A C -1.420 176.078 177.584 -0.144 0.000 1.087 24 A CA -0.679 51.444 52.037 0.144 0.000 0.750 24 A CB 1.820 20.881 19.000 0.102 0.000 1.296 24 A HN 0.739 nan 8.150 nan 0.000 0.423 25 A N 1.407 123.940 122.820 -0.480 0.000 2.604 25 A HA 0.896 5.216 4.320 -0.000 0.000 0.295 25 A C -3.277 174.073 177.584 -0.390 0.000 1.067 25 A CA -1.392 50.302 52.037 -0.571 0.000 0.683 25 A CB 1.525 19.808 19.000 -1.195 0.000 1.281 25 A HN 0.581 nan 8.150 nan 0.000 0.407 26 P HA 0.468 nan 4.420 nan 0.000 0.279 26 P C -0.588 176.612 177.300 -0.167 0.000 1.239 26 P CA -0.084 62.926 63.100 -0.149 0.000 0.789 26 P CB 1.310 32.955 31.700 -0.093 0.000 0.933 27 V N -0.916 118.928 119.914 -0.116 0.000 2.686 27 V HA 0.731 4.851 4.120 -0.000 0.000 0.306 27 V C 0.512 176.571 176.094 -0.058 0.000 1.065 27 V CA -0.682 61.552 62.300 -0.109 0.000 0.894 27 V CB 1.369 33.101 31.823 -0.151 0.000 1.004 27 V HN 0.524 nan 8.190 nan 0.000 0.424 28 A N 3.206 125.997 122.820 -0.049 0.000 2.348 28 A HA 0.753 5.073 4.320 -0.000 0.000 0.224 28 A C 0.902 178.475 177.584 -0.019 0.000 1.227 28 A CA 0.608 52.631 52.037 -0.023 0.000 0.885 28 A CB -0.227 18.762 19.000 -0.019 0.000 0.933 28 A HN 1.835 nan 8.150 nan 0.000 0.506 29 S N -2.063 113.613 115.700 -0.040 0.000 2.570 29 S HA 0.400 4.870 4.470 -0.000 0.000 0.270 29 S C 0.213 174.765 174.600 -0.080 0.000 1.149 29 S CA 0.020 58.199 58.200 -0.034 0.000 0.837 29 S CB 1.125 64.310 63.200 -0.026 0.000 1.124 29 S HN 0.166 nan 8.310 nan 0.000 0.465 30 E N 0.356 120.523 120.200 -0.055 0.000 2.153 30 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 30 E C 1.137 177.665 176.600 -0.121 0.000 0.988 30 E CA 1.466 57.805 56.400 -0.101 0.000 0.811 30 E CB -0.073 29.639 29.700 0.020 0.000 0.746 30 E HN 0.700 nan 8.360 nan 0.000 0.466 31 E N 0.784 120.945 120.200 -0.065 0.000 2.058 31 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 31 E C 1.814 178.376 176.600 -0.063 0.000 0.997 31 E CA 1.417 57.787 56.400 -0.050 0.000 0.801 31 E CB -0.083 29.601 29.700 -0.028 0.000 0.746 31 E HN 0.329 nan 8.360 nan 0.000 0.450 32 E N 0.009 120.166 120.200 -0.071 0.000 2.106 32 E HA -0.142 4.208 4.350 -0.000 0.000 0.192 32 E C 1.992 178.546 176.600 -0.077 0.000 0.984 32 E CA 0.880 57.245 56.400 -0.058 0.000 0.806 32 E CB -0.134 29.529 29.700 -0.063 0.000 0.750 32 E HN 0.278 nan 8.360 nan 0.000 0.458 33 A N 1.195 123.894 122.820 -0.203 0.000 1.877 33 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 33 A C 2.167 179.632 177.584 -0.198 0.000 1.186 33 A CA 1.026 52.864 52.037 -0.332 0.000 0.620 33 A CB -0.589 17.817 19.000 -0.990 0.000 0.822 33 A HN 0.134 nan 8.150 nan 0.000 0.443 34 L N -0.926 120.184 121.223 -0.188 0.000 2.141 34 L HA -0.139 4.201 4.340 -0.000 0.000 0.209 34 L C 3.036 179.873 176.870 -0.054 0.000 1.094 34 L CA 0.909 55.689 54.840 -0.099 0.000 0.763 34 L CB -0.682 41.342 42.059 -0.057 0.000 0.908 34 L HN 0.460 nan 8.230 nan 0.000 0.437 35 A N 0.273 123.078 122.820 -0.025 0.000 1.898 35 A HA -0.254 4.066 4.320 -0.000 0.000 0.216 35 A C 2.159 179.759 177.584 0.027 0.000 1.181 35 A CA 1.357 53.395 52.037 0.001 0.000 0.620 35 A CB -0.737 18.272 19.000 0.014 0.000 0.819 35 A HN 0.385 nan 8.150 nan 0.000 0.442 36 F N 0.774 120.678 119.950 -0.077 0.000 2.134 36 F HA -0.123 4.404 4.527 -0.000 0.000 0.299 36 F C 1.847 177.617 175.800 -0.049 0.000 1.097 36 F CA 1.644 59.611 58.000 -0.056 0.000 1.264 36 F CB -0.341 38.622 39.000 -0.061 0.000 1.001 36 F HN 0.135 nan 8.300 nan 0.000 0.479 37 L N -0.047 121.057 121.223 -0.198 0.000 2.056 37 L HA -0.160 4.180 4.340 -0.000 0.000 0.207 37 L C 2.823 179.553 176.870 -0.234 0.000 1.078 37 L CA 1.163 55.828 54.840 -0.292 0.000 0.749 37 L CB -1.310 40.615 42.059 -0.223 0.000 0.901 37 L HN 0.241 nan 8.230 nan 0.000 0.433 38 A N -0.233 122.498 122.820 -0.148 0.000 1.933 38 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 38 A C 2.288 179.805 177.584 -0.111 0.000 1.175 38 A CA 1.846 53.822 52.037 -0.101 0.000 0.628 38 A CB -0.468 18.495 19.000 -0.061 0.000 0.814 38 A HN 0.488 nan 8.150 nan 0.000 0.444 39 E N -0.405 119.712 120.200 -0.138 0.000 2.208 39 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 39 E C 1.155 177.657 176.600 -0.163 0.000 0.988 39 E CA 0.962 57.291 56.400 -0.120 0.000 0.828 39 E CB -0.062 29.589 29.700 -0.083 0.000 0.763 39 E HN 0.628 nan 8.360 nan 0.000 0.478 40 N N 0.281 118.804 118.700 -0.295 0.000 2.254 40 N HA 0.041 4.781 4.740 -0.000 0.000 0.190 40 N C 0.003 175.408 175.510 -0.176 0.000 1.107 40 N CA -0.068 52.810 53.050 -0.288 0.000 0.869 40 N CB 0.451 38.598 38.487 -0.567 0.000 0.983 40 N HN 0.026 nan 8.380 nan 0.000 0.487 41 R N 1.494 121.905 120.500 -0.148 0.000 2.643 41 R HA 0.110 4.450 4.340 -0.000 0.000 0.270 41 R C -0.157 176.120 176.300 -0.038 0.000 1.061 41 R CA 0.497 56.553 56.100 -0.073 0.000 1.107 41 R CB 0.517 30.784 30.300 -0.055 0.000 0.999 41 R HN 0.119 nan 8.270 nan 0.000 0.460 42 E N 3.964 124.154 120.200 -0.016 0.000 2.149 42 E HA 0.128 4.478 4.350 -0.000 0.000 0.255 42 E C -1.584 175.015 176.600 -0.002 0.000 0.888 42 E CA -1.759 54.652 56.400 0.018 0.000 0.742 42 E CB 1.611 31.361 29.700 0.083 0.000 1.164 42 E HN 0.428 nan 8.360 nan 0.000 0.422 43 P HA -0.213 nan 4.420 nan 0.000 0.218 43 P C 0.447 177.746 177.300 -0.003 0.000 1.146 43 P CA 1.293 64.391 63.100 -0.004 0.000 0.820 43 P CB 0.499 32.199 31.700 0.001 0.000 0.778 44 E N -0.807 119.415 120.200 0.036 0.000 2.463 44 E HA 0.271 4.621 4.350 -0.000 0.000 0.193 44 E C 0.932 177.576 176.600 0.073 0.000 1.041 44 E CA -0.310 56.126 56.400 0.061 0.000 0.879 44 E CB 0.178 29.938 29.700 0.100 0.000 0.997 44 E HN 0.221 nan 8.360 nan 0.000 0.478 45 A N 0.437 123.199 122.820 -0.096 0.000 2.346 45 A HA 0.214 4.534 4.320 -0.000 0.000 0.252 45 A C 1.449 178.819 177.584 -0.357 0.000 1.089 45 A CA -0.087 51.633 52.037 -0.528 0.000 0.797 45 A CB 0.375 18.966 19.000 -0.682 0.000 1.047 45 A HN 0.041 nan 8.150 nan 0.000 0.494 46 T N 0.964 115.266 114.554 -0.420 0.000 2.821 46 T HA 0.044 4.394 4.350 -0.000 0.000 0.267 46 T C 0.430 174.697 174.700 -0.722 0.000 1.046 46 T CA 1.512 63.364 62.100 -0.414 0.000 1.139 46 T CB -0.294 68.439 68.868 -0.225 0.000 0.871 46 T HN 0.699 nan 8.240 nan 0.000 0.454 47 H N -0.065 118.929 119.070 -0.127 0.000 3.046 47 H HA 0.359 4.914 4.556 -0.000 0.000 0.361 47 H C -0.962 174.351 175.328 -0.026 0.000 1.235 47 H CA -0.766 55.260 56.048 -0.037 0.000 1.146 47 H CB 1.214 31.010 29.762 0.056 0.000 1.859 47 H HN 0.003 nan 8.280 nan 0.000 0.548 48 N N 1.323 120.111 118.700 0.147 0.000 2.841 48 N HA 0.170 4.910 4.740 -0.000 0.000 0.257 48 N C 0.212 175.830 175.510 0.180 0.000 1.396 48 N CA -0.201 52.929 53.050 0.134 0.000 0.823 48 N CB 1.920 40.456 38.487 0.081 0.000 1.162 48 N HN 0.723 nan 8.380 nan 0.000 0.503 49 G N 0.666 109.574 108.800 0.180 0.000 2.503 49 G HA2 0.390 4.350 3.960 -0.000 0.000 0.257 49 G HA3 0.390 4.350 3.960 -0.000 0.000 0.257 49 G C -0.263 174.745 174.900 0.180 0.000 1.214 49 G CA 0.256 45.381 45.100 0.042 0.000 0.839 49 G HN 0.703 nan 8.290 nan 0.000 0.559 50 H N -1.898 117.221 119.070 0.082 0.000 2.967 50 H HA 0.785 5.341 4.556 -0.000 0.000 0.318 50 H C -0.723 174.692 175.328 0.146 0.000 1.375 50 H CA -0.545 55.592 56.048 0.148 0.000 1.132 50 H CB 1.214 31.085 29.762 0.182 0.000 1.848 50 H HN 1.084 nan 8.280 nan 0.000 0.524 51 A N 0.720 123.784 122.820 0.408 0.000 2.605 51 A HA 0.651 4.971 4.320 -0.000 0.000 0.294 51 A C -2.090 175.728 177.584 0.390 0.000 1.062 51 A CA -0.469 51.742 52.037 0.289 0.000 0.682 51 A CB 1.285 20.385 19.000 0.166 0.000 1.278 51 A HN 1.321 nan 8.150 nan 0.000 0.410 52 Y N -0.941 119.521 120.300 0.270 0.000 2.581 52 Y HA 0.823 5.373 4.550 -0.000 0.000 0.337 52 Y C -0.965 175.052 175.900 0.195 0.000 1.108 52 Y CA -1.101 57.117 58.100 0.197 0.000 1.033 52 Y CB 1.500 40.060 38.460 0.166 0.000 1.318 52 Y HN 0.767 nan 8.280 nan 0.000 0.459 53 K N 3.173 123.795 120.400 0.369 0.000 2.507 53 K HA 0.708 5.028 4.320 -0.000 0.000 0.251 53 K C -2.117 174.625 176.600 0.237 0.000 0.943 53 K CA -0.653 55.800 56.287 0.278 0.000 0.794 53 K CB 1.397 34.003 32.500 0.177 0.000 1.188 53 K HN 0.901 nan 8.250 nan 0.000 0.428 54 I N 5.047 125.756 120.570 0.232 0.000 2.623 54 I HA 0.283 4.453 4.170 -0.000 0.000 0.275 54 I C 0.609 176.802 176.117 0.127 0.000 1.108 54 I CA -0.401 60.991 61.300 0.154 0.000 1.120 54 I CB 1.176 39.262 38.000 0.144 0.000 1.249 54 I HN 1.080 nan 8.210 nan 0.000 0.500 55 G N 4.373 113.235 108.800 0.103 0.000 2.561 55 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.289 55 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.289 55 G C 0.597 175.567 174.900 0.116 0.000 1.169 55 G CA 0.262 45.415 45.100 0.088 0.000 0.980 55 G HN 0.444 nan 8.290 nan 0.000 0.550 56 L N 0.103 121.394 121.223 0.113 0.000 2.313 56 L HA 0.259 4.599 4.340 -0.000 0.000 0.214 56 L C 1.548 178.543 176.870 0.208 0.000 1.119 56 L CA 0.084 55.011 54.840 0.146 0.000 0.809 56 L CB -0.256 41.865 42.059 0.104 0.000 0.933 56 L HN 0.364 nan 8.230 nan 0.000 0.449 57 L N 0.699 122.020 121.223 0.162 0.000 2.367 57 L HA 0.153 4.493 4.340 -0.000 0.000 0.275 57 L C -0.405 176.603 176.870 0.230 0.000 1.129 57 L CA 0.233 55.152 54.840 0.132 0.000 0.839 57 L CB 0.247 42.380 42.059 0.123 0.000 1.133 57 L HN 0.029 nan 8.230 nan 0.000 0.453 58 Y N 2.767 123.088 120.300 0.035 0.000 2.615 58 Y HA 0.882 5.432 4.550 -0.001 0.000 0.341 58 Y C -0.808 174.986 175.900 -0.177 0.000 1.089 58 Y CA -1.512 56.575 58.100 -0.022 0.000 1.049 58 Y CB 1.409 39.897 38.460 0.046 0.000 1.296 58 Y HN 0.539 nan 8.280 nan 0.000 0.470 59 R N 1.909 122.288 120.500 -0.202 0.000 2.643 59 R HA 0.723 5.063 4.340 -0.000 0.000 0.269 59 R C -2.335 173.866 176.300 -0.165 0.000 1.037 59 R CA -1.098 54.738 56.100 -0.440 0.000 0.894 59 R CB 1.589 31.312 30.300 -0.961 0.000 1.238 59 R HN 0.866 nan 8.270 nan 0.000 0.459 60 F N -0.372 119.445 119.950 -0.221 0.000 2.641 60 F HA 0.798 5.324 4.527 -0.000 0.000 0.308 60 F C -1.191 174.399 175.800 -0.350 0.000 1.105 60 F CA -0.870 56.978 58.000 -0.253 0.000 0.964 60 F CB 2.106 41.009 39.000 -0.162 0.000 1.294 60 F HN 0.415 nan 8.300 nan 0.000 0.442 61 S N 0.791 116.278 115.700 -0.355 0.000 2.546 61 S HA 0.376 4.846 4.470 -0.000 0.000 0.272 61 S C -0.794 173.660 174.600 -0.243 0.000 1.140 61 S CA -0.616 57.359 58.200 -0.374 0.000 0.920 61 S CB 1.512 64.358 63.200 -0.591 0.000 1.083 61 S HN 0.745 nan 8.310 nan 0.000 0.476 62 D N 1.758 122.064 120.400 -0.157 0.000 2.350 62 D HA 0.074 4.714 4.640 -0.000 0.000 0.213 62 D C 0.126 176.336 176.300 -0.150 0.000 1.031 62 D CA 0.301 54.184 54.000 -0.196 0.000 0.861 62 D CB -0.103 40.602 40.800 -0.158 0.000 0.926 62 D HN 0.852 nan 8.370 nan 0.000 0.520 63 D N 0.225 120.584 120.400 -0.069 0.000 2.706 63 D HA -0.216 4.423 4.640 -0.000 0.000 0.230 63 D C 1.231 177.616 176.300 0.142 0.000 1.184 63 D CA 1.373 55.395 54.000 0.038 0.000 0.628 63 D CB -1.050 39.803 40.800 0.090 0.000 1.019 63 D HN 0.432 nan 8.370 nan 0.000 0.415 64 G N -1.124 107.710 108.800 0.057 0.000 2.254 64 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.225 64 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.225 64 G C 0.261 175.148 174.900 -0.022 0.000 1.003 64 G CA 0.163 45.335 45.100 0.120 0.000 0.622 64 G HN 0.468 nan 8.290 nan 0.000 0.507 65 E N 1.513 121.521 120.200 -0.320 0.000 2.391 65 E HA 0.339 4.689 4.350 -0.000 0.000 0.255 65 E C -2.196 174.300 176.600 -0.172 0.000 1.187 65 E CA -1.367 54.788 56.400 -0.408 0.000 0.941 65 E CB 0.098 29.516 29.700 -0.470 0.000 1.010 65 E HN 0.162 nan 8.360 nan 0.000 0.458 66 P HA -0.051 nan 4.420 nan 0.000 0.265 66 P C -0.320 176.939 177.300 -0.069 0.000 1.193 66 P CA 0.323 63.385 63.100 -0.064 0.000 0.765 66 P CB 0.458 32.135 31.700 -0.038 0.000 0.823 67 S N 2.916 118.589 115.700 -0.044 0.000 2.575 67 S HA 0.256 4.726 4.470 -0.000 0.000 0.295 67 S C 1.507 176.087 174.600 -0.033 0.000 1.267 67 S CA 1.123 59.305 58.200 -0.030 0.000 1.074 67 S CB -1.239 61.957 63.200 -0.008 0.000 0.829 67 S HN 0.887 nan 8.310 nan 0.000 0.497 68 G N 3.134 111.909 108.800 -0.042 0.000 2.175 68 G HA2 -0.288 3.671 3.960 -0.000 0.000 0.244 68 G HA3 -0.288 3.671 3.960 -0.000 0.000 0.244 68 G C 0.758 175.596 174.900 -0.105 0.000 0.982 68 G CA 1.007 46.060 45.100 -0.078 0.000 0.641 68 G HN 1.350 nan 8.290 nan 0.000 0.527 69 T N -3.429 111.062 114.554 -0.105 0.000 3.037 69 T HA 0.681 5.031 4.350 -0.000 0.000 0.251 69 T C 1.978 176.585 174.700 -0.156 0.000 1.079 69 T CA 1.631 63.683 62.100 -0.081 0.000 1.067 69 T CB 0.463 69.314 68.868 -0.029 0.000 0.948 69 T HN 1.376 nan 8.240 nan 0.000 0.496 70 A N 1.166 123.780 122.820 -0.345 0.000 1.989 70 A HA 0.713 5.032 4.320 -0.000 0.000 0.201 70 A C 2.381 179.740 177.584 -0.374 0.000 1.720 70 A CA 0.652 52.280 52.037 -0.681 0.000 0.956 70 A CB -0.937 17.311 19.000 -1.254 0.000 1.094 70 A HN 0.420 nan 8.150 nan 0.000 0.561 71 G N 0.260 108.908 108.800 -0.254 0.000 2.480 71 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.216 71 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.216 71 G C 1.670 176.444 174.900 -0.211 0.000 1.200 71 G CA 1.537 46.576 45.100 -0.101 0.000 0.782 71 G HN 0.455 nan 8.290 nan 0.000 0.554 72 R N 1.291 121.501 120.500 -0.483 0.000 2.081 72 R HA -0.011 4.328 4.340 -0.000 0.000 0.235 72 R C -0.026 175.866 176.300 -0.679 0.000 1.131 72 R CA 1.388 56.965 56.100 -0.872 0.000 0.960 72 R CB -1.189 28.531 30.300 -0.967 0.000 0.856 72 R HN 0.328 nan 8.270 nan 0.000 0.436 73 P HA -0.111 nan 4.420 nan 0.000 0.216 73 P C 0.930 178.196 177.300 -0.057 0.000 1.150 73 P CA 1.375 64.393 63.100 -0.136 0.000 0.837 73 P CB -0.016 31.669 31.700 -0.026 0.000 0.786 74 I N -1.604 118.936 120.570 -0.049 0.000 2.252 74 I HA -0.206 3.964 4.170 -0.000 0.000 0.245 74 I C 2.190 178.319 176.117 0.020 0.000 1.102 74 I CA 0.974 62.297 61.300 0.039 0.000 1.385 74 I CB -0.633 37.422 38.000 0.092 0.000 1.064 74 I HN -0.066 nan 8.210 nan 0.000 0.414 75 L N 0.500 121.682 121.223 -0.068 0.000 2.083 75 L HA -0.237 4.103 4.340 -0.000 0.000 0.209 75 L C 2.435 179.305 176.870 -0.000 0.000 1.083 75 L CA 2.038 56.850 54.840 -0.048 0.000 0.752 75 L CB -0.877 41.093 42.059 -0.147 0.000 0.899 75 L HN 0.253 nan 8.230 nan 0.000 0.433 76 H N -1.308 117.705 119.070 -0.096 0.000 2.421 76 H HA -0.057 4.499 4.556 -0.001 0.000 0.298 76 H C 2.136 177.434 175.328 -0.050 0.000 1.087 76 H CA 0.645 56.638 56.048 -0.091 0.000 1.330 76 H CB 0.104 29.805 29.762 -0.103 0.000 1.388 76 H HN 0.543 nan 8.280 nan 0.000 0.526 77 A N 0.913 123.792 122.820 0.099 0.000 1.930 77 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 77 A C 2.324 179.937 177.584 0.047 0.000 1.175 77 A CA 0.976 53.048 52.037 0.059 0.000 0.627 77 A CB -0.483 18.553 19.000 0.059 0.000 0.815 77 A HN 0.293 nan 8.150 nan 0.000 0.443 78 I N -0.537 120.067 120.570 0.057 0.000 2.179 78 I HA -0.254 3.916 4.170 -0.000 0.000 0.242 78 I C 2.509 178.647 176.117 0.034 0.000 1.088 78 I CA 1.656 62.987 61.300 0.052 0.000 1.357 78 I CB -0.408 37.635 38.000 0.072 0.000 1.051 78 I HN 0.412 nan 8.210 nan 0.000 0.409 79 E N 0.842 121.060 120.200 0.030 0.000 2.106 79 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 79 E C 2.308 178.903 176.600 -0.008 0.000 0.984 79 E CA 1.123 57.527 56.400 0.006 0.000 0.806 79 E CB -0.168 29.528 29.700 -0.005 0.000 0.750 79 E HN 0.487 nan 8.360 nan 0.000 0.458 80 A N 0.952 123.768 122.820 -0.007 0.000 2.019 80 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 80 A C 1.808 179.383 177.584 -0.015 0.000 1.164 80 A CA 1.228 53.252 52.037 -0.022 0.000 0.644 80 A CB -0.188 18.799 19.000 -0.021 0.000 0.805 80 A HN 0.178 nan 8.150 nan 0.000 0.449 81 Q N -1.489 118.308 119.800 -0.005 0.000 2.246 81 Q HA 0.298 4.638 4.340 -0.000 0.000 0.202 81 Q C 0.785 176.784 176.000 -0.003 0.000 0.883 81 Q CA 0.180 55.980 55.803 -0.005 0.000 0.952 81 Q CB 0.242 28.979 28.738 -0.002 0.000 1.078 81 Q HN 0.796 nan 8.270 nan 0.000 0.493 82 G N 1.487 110.285 108.800 -0.003 0.000 2.273 82 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.280 82 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.280 82 G C -0.151 174.753 174.900 0.007 0.000 1.047 82 G CA 0.159 45.258 45.100 -0.001 0.000 0.869 82 G HN 0.270 nan 8.290 nan 0.000 0.502 83 L N -0.465 120.766 121.223 0.013 0.000 2.360 83 L HA 0.801 5.141 4.340 -0.000 0.000 0.271 83 L C 0.089 176.977 176.870 0.031 0.000 1.057 83 L CA -0.880 53.972 54.840 0.020 0.000 0.803 83 L CB 1.670 43.743 42.059 0.024 0.000 1.207 83 L HN 0.211 nan 8.230 nan 0.000 0.445 84 D N 0.490 120.910 120.400 0.033 0.000 2.602 84 D HA 0.349 4.989 4.640 -0.000 0.000 0.236 84 D C -0.824 175.502 176.300 0.043 0.000 1.209 84 D CA -0.531 53.497 54.000 0.047 0.000 0.831 84 D CB 1.554 42.378 40.800 0.041 0.000 1.478 84 D HN 0.384 nan 8.370 nan 0.000 0.438 85 R N -0.043 120.492 120.500 0.060 0.000 3.267 85 R HA -0.092 4.248 4.340 -0.000 0.000 0.254 85 R C -1.216 175.095 176.300 0.018 0.000 0.993 85 R CA 0.380 56.504 56.100 0.040 0.000 0.670 85 R CB -1.762 28.548 30.300 0.017 0.000 1.125 85 R HN 0.161 nan 8.270 nan 0.000 0.434 86 V N -0.236 119.709 119.914 0.051 0.000 2.888 86 V HA 0.815 4.935 4.120 -0.000 0.000 0.309 86 V C -0.364 175.789 176.094 0.099 0.000 1.114 86 V CA -0.456 61.862 62.300 0.029 0.000 0.940 86 V CB 2.194 34.040 31.823 0.039 0.000 1.021 86 V HN 0.374 nan 8.190 nan 0.000 0.426 87 A N 3.404 126.249 122.820 0.042 0.000 2.371 87 A HA 0.943 5.262 4.320 -0.000 0.000 0.311 87 A C -1.301 176.406 177.584 0.205 0.000 1.068 87 A CA -0.593 51.553 52.037 0.181 0.000 0.744 87 A CB 1.919 20.988 19.000 0.114 0.000 1.239 87 A HN 0.772 nan 8.150 nan 0.000 0.435 88 V N 2.810 122.914 119.914 0.317 0.000 2.577 88 V HA 0.510 4.630 4.120 -0.000 0.000 0.303 88 V C -0.897 175.421 176.094 0.373 0.000 1.042 88 V CA -0.460 62.032 62.300 0.321 0.000 0.872 88 V CB 1.439 33.404 31.823 0.237 0.000 0.998 88 V HN 0.889 nan 8.190 nan 0.000 0.423 89 L N 6.221 127.668 121.223 0.373 0.000 2.329 89 L HA 0.825 5.165 4.340 -0.000 0.000 0.279 89 L C -0.747 176.291 176.870 0.280 0.000 1.014 89 L CA -0.066 54.956 54.840 0.303 0.000 0.814 89 L CB 1.957 44.118 42.059 0.170 0.000 1.257 89 L HN 0.429 nan 8.230 nan 0.000 0.424 90 V N 5.947 126.046 119.914 0.308 0.000 2.380 90 V HA 0.379 4.499 4.120 -0.000 0.000 0.286 90 V C -0.261 176.028 176.094 0.324 0.000 1.015 90 V CA -0.686 61.825 62.300 0.352 0.000 0.834 90 V CB 1.556 33.687 31.823 0.513 0.000 1.009 90 V HN 0.584 nan 8.190 nan 0.000 0.428 91 V N 5.490 125.518 119.914 0.190 0.000 2.583 91 V HA 0.485 4.605 4.120 -0.000 0.000 0.287 91 V C 0.331 176.396 176.094 -0.048 0.000 1.051 91 V CA -0.335 61.997 62.300 0.052 0.000 1.010 91 V CB 1.335 33.163 31.823 0.008 0.000 0.988 91 V HN 0.862 nan 8.190 nan 0.000 0.478 92 R N 3.104 123.479 120.500 -0.207 0.000 2.628 92 R HA 0.495 4.834 4.340 -0.000 0.000 0.288 92 R C -2.089 173.909 176.300 -0.503 0.000 0.980 92 R CA -0.651 55.197 56.100 -0.420 0.000 0.891 92 R CB 1.643 31.728 30.300 -0.359 0.000 1.188 92 R HN 0.650 nan 8.270 nan 0.000 0.450 93 Y N 3.931 124.094 120.300 -0.228 0.000 2.338 93 Y HA 0.260 4.810 4.550 -0.000 0.000 0.328 93 Y C -0.272 175.580 175.900 -0.081 0.000 0.965 93 Y CA -0.758 57.279 58.100 -0.105 0.000 1.208 93 Y CB 1.087 39.487 38.460 -0.100 0.000 1.132 93 Y HN 0.493 nan 8.280 nan 0.000 0.469 94 F N 2.620 122.555 119.950 -0.025 0.000 2.607 94 F HA 0.297 4.824 4.527 -0.000 0.000 0.374 94 F C 1.129 176.935 175.800 0.011 0.000 1.104 94 F CA 0.196 58.188 58.000 -0.014 0.000 1.296 94 F CB 0.905 39.915 39.000 0.017 0.000 1.085 94 F HN 0.661 nan 8.300 nan 0.000 0.584 95 G N 2.358 110.747 108.800 -0.684 0.000 3.324 95 G HA2 0.401 4.360 3.960 -0.000 0.000 0.251 95 G HA3 0.401 4.360 3.960 -0.000 0.000 0.251 95 G C 0.910 175.401 174.900 -0.682 0.000 1.072 95 G CA 0.157 44.943 45.100 -0.524 0.000 0.787 95 G HN 1.616 nan 8.290 nan 0.000 0.537 96 G N -1.170 106.783 108.800 -1.412 0.000 2.195 96 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.224 96 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.224 96 G C -0.027 174.660 174.900 -0.356 0.000 0.990 96 G CA 0.121 44.793 45.100 -0.713 0.000 0.639 96 G HN 0.816 nan 8.290 nan 0.000 0.514 97 V N 1.610 121.294 119.914 -0.383 0.000 2.444 97 V HA 0.448 4.567 4.120 -0.000 0.000 0.294 97 V C 0.284 176.496 176.094 0.196 0.000 1.022 97 V CA -1.072 61.215 62.300 -0.022 0.000 0.850 97 V CB 1.726 33.531 31.823 -0.030 0.000 0.992 97 V HN 0.283 nan 8.190 nan 0.000 0.426 98 K N 3.674 124.249 120.400 0.292 0.000 2.339 98 K HA 0.261 4.581 4.320 -0.000 0.000 0.286 98 K C 0.275 176.995 176.600 0.201 0.000 1.050 98 K CA -0.439 56.037 56.287 0.315 0.000 0.956 98 K CB 1.133 33.757 32.500 0.207 0.000 0.990 98 K HN 0.393 nan 8.250 nan 0.000 0.475 99 L N 2.248 123.599 121.223 0.214 0.000 2.270 99 L HA 0.067 4.407 4.340 -0.000 0.000 0.210 99 L C 0.933 177.869 176.870 0.110 0.000 1.104 99 L CA 1.104 56.036 54.840 0.153 0.000 0.804 99 L CB -0.638 41.529 42.059 0.180 0.000 0.937 99 L HN 1.046 nan 8.230 nan 0.000 0.450 100 G N -2.063 106.802 108.800 0.109 0.000 2.705 100 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.686 100 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.686 100 G C 0.768 175.710 174.900 0.071 0.000 1.285 100 G CA -0.125 45.020 45.100 0.075 0.000 0.800 100 G HN 0.357 nan 8.290 nan 0.000 0.611 101 A N 0.548 123.398 122.820 0.050 0.000 1.892 101 A HA 0.124 4.444 4.320 -0.000 0.000 0.218 101 A C 2.971 180.582 177.584 0.045 0.000 1.188 101 A CA 3.196 55.259 52.037 0.043 0.000 0.631 101 A CB -1.058 17.957 19.000 0.024 0.000 0.822 101 A HN 2.494 nan 8.150 nan 0.000 0.447 102 G N -0.952 107.870 108.800 0.036 0.000 2.418 102 G HA2 0.020 3.980 3.960 -0.000 0.000 0.217 102 G HA3 0.020 3.980 3.960 -0.000 0.000 0.217 102 G C 1.521 176.440 174.900 0.033 0.000 1.158 102 G CA 1.280 46.398 45.100 0.029 0.000 0.771 102 G HN 0.785 nan 8.290 nan 0.000 0.545 103 G N 0.597 109.422 108.800 0.042 0.000 2.422 103 G HA2 -0.075 3.884 3.960 -0.000 0.000 0.218 103 G HA3 -0.075 3.884 3.960 -0.000 0.000 0.218 103 G C 1.788 176.712 174.900 0.039 0.000 1.140 103 G CA 0.598 45.719 45.100 0.036 0.000 0.775 103 G HN 0.427 nan 8.290 nan 0.000 0.545 104 L N 0.139 121.419 121.223 0.096 0.000 2.027 104 L HA -0.055 4.285 4.340 -0.000 0.000 0.206 104 L C 2.970 179.950 176.870 0.182 0.000 1.074 104 L CA 0.393 55.342 54.840 0.182 0.000 0.745 104 L CB -0.504 41.703 42.059 0.247 0.000 0.898 104 L HN 0.066 nan 8.230 nan 0.000 0.433 105 V N 0.003 119.981 119.914 0.107 0.000 2.332 105 V HA -0.308 3.811 4.120 -0.000 0.000 0.248 105 V C 2.608 178.730 176.094 0.047 0.000 1.055 105 V CA 1.862 64.207 62.300 0.076 0.000 1.038 105 V CB -0.587 31.258 31.823 0.036 0.000 0.651 105 V HN 0.402 nan 8.190 nan 0.000 0.450 106 R N -0.357 120.148 120.500 0.008 0.000 2.115 106 R HA 0.005 4.345 4.340 -0.000 0.000 0.226 106 R C 2.362 178.602 176.300 -0.101 0.000 1.100 106 R CA 1.258 57.340 56.100 -0.030 0.000 0.980 106 R CB -0.481 29.802 30.300 -0.029 0.000 0.875 106 R HN 0.550 nan 8.270 nan 0.000 0.445 107 A N 0.144 122.849 122.820 -0.192 0.000 1.840 107 A HA -0.152 4.168 4.320 -0.000 0.000 0.214 107 A C 1.755 179.014 177.584 -0.541 0.000 1.198 107 A CA 1.084 52.806 52.037 -0.525 0.000 0.608 107 A CB -0.756 17.709 19.000 -0.891 0.000 0.839 107 A HN 0.253 nan 8.150 nan 0.000 0.443 108 Y N 0.263 120.392 120.300 -0.286 0.000 2.145 108 Y HA -0.095 4.455 4.550 -0.000 0.000 0.286 108 Y C 2.829 178.696 175.900 -0.054 0.000 1.145 108 Y CA 1.278 59.316 58.100 -0.104 0.000 1.148 108 Y CB -0.873 37.590 38.460 0.005 0.000 0.981 108 Y HN 0.331 nan 8.280 nan 0.000 0.507 109 G N -0.953 107.910 108.800 0.105 0.000 2.402 109 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.216 109 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.216 109 G C 2.022 176.939 174.900 0.028 0.000 1.162 109 G CA 0.847 45.985 45.100 0.064 0.000 0.777 109 G HN 0.526 nan 8.290 nan 0.000 0.539 110 G N 0.343 109.131 108.800 -0.019 0.000 2.402 110 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.216 110 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.216 110 G C 1.736 176.636 174.900 -0.000 0.000 1.162 110 G CA 1.170 46.254 45.100 -0.027 0.000 0.777 110 G HN 0.308 nan 8.290 nan 0.000 0.539 111 V N 1.385 121.300 119.914 0.001 0.000 2.453 111 V HA -0.037 4.083 4.120 -0.000 0.000 0.247 111 V C 3.248 179.445 176.094 0.171 0.000 1.048 111 V CA 1.762 64.146 62.300 0.140 0.000 1.049 111 V CB -0.561 31.319 31.823 0.095 0.000 0.672 111 V HN 0.460 nan 8.190 nan 0.000 0.457 112 A N 0.206 123.103 122.820 0.129 0.000 1.898 112 A HA -0.064 4.256 4.320 -0.000 0.000 0.216 112 A C 2.430 180.059 177.584 0.076 0.000 1.181 112 A CA 1.904 54.023 52.037 0.137 0.000 0.620 112 A CB -0.720 18.366 19.000 0.144 0.000 0.819 112 A HN 0.538 nan 8.150 nan 0.000 0.442 113 A N -0.358 122.485 122.820 0.038 0.000 1.933 113 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 113 A C 1.971 179.522 177.584 -0.054 0.000 1.175 113 A CA 2.128 54.164 52.037 -0.001 0.000 0.628 113 A CB -0.443 18.552 19.000 -0.008 0.000 0.814 113 A HN 0.520 nan 8.150 nan 0.000 0.444 114 E N 0.261 120.396 120.200 -0.108 0.000 2.072 114 E HA -0.036 4.314 4.350 -0.000 0.000 0.191 114 E C 2.017 178.423 176.600 -0.322 0.000 0.985 114 E CA 1.504 57.731 56.400 -0.289 0.000 0.801 114 E CB -0.460 28.920 29.700 -0.534 0.000 0.750 114 E HN 0.461 nan 8.360 nan 0.000 0.452 115 A N 0.371 123.095 122.820 -0.161 0.000 1.902 115 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 115 A C 2.294 179.874 177.584 -0.007 0.000 1.181 115 A CA 1.422 53.450 52.037 -0.014 0.000 0.623 115 A CB -0.717 18.383 19.000 0.165 0.000 0.818 115 A HN 0.333 nan 8.150 nan 0.000 0.443 116 L N -1.317 119.907 121.223 0.001 0.000 2.093 116 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 116 L C 2.846 179.704 176.870 -0.020 0.000 1.085 116 L CA 1.208 56.050 54.840 0.005 0.000 0.755 116 L CB -0.458 41.612 42.059 0.018 0.000 0.904 116 L HN 0.340 nan 8.230 nan 0.000 0.435 117 R N -0.027 120.444 120.500 -0.048 0.000 2.096 117 R HA -0.109 4.231 4.340 -0.000 0.000 0.235 117 R C 2.379 178.647 176.300 -0.054 0.000 1.127 117 R CA 1.219 57.287 56.100 -0.054 0.000 0.968 117 R CB -0.135 30.120 30.300 -0.076 0.000 0.861 117 R HN 0.353 nan 8.270 nan 0.000 0.440 118 R N 0.092 120.548 120.500 -0.073 0.000 2.193 118 R HA 0.103 4.443 4.340 -0.000 0.000 0.213 118 R C 0.690 176.981 176.300 -0.015 0.000 1.055 118 R CA 0.362 56.430 56.100 -0.052 0.000 0.995 118 R CB 0.084 30.338 30.300 -0.076 0.000 0.893 118 R HN 0.064 nan 8.270 nan 0.000 0.459 119 A N 2.978 125.794 122.820 -0.007 0.000 2.386 119 A HA 0.270 4.590 4.320 -0.000 0.000 0.248 119 A C -2.106 175.479 177.584 0.000 0.000 1.082 119 A CA -1.335 50.706 52.037 0.006 0.000 0.789 119 A CB -0.052 18.955 19.000 0.011 0.000 1.025 119 A HN -0.025 nan 8.150 nan 0.000 0.490 120 P HA 0.311 nan 4.420 nan 0.000 0.275 120 P C -0.961 176.337 177.300 -0.003 0.000 1.227 120 P CA 0.028 63.129 63.100 0.000 0.000 0.781 120 P CB 0.791 32.493 31.700 0.003 0.000 0.906 121 K N 0.951 121.349 120.400 -0.003 0.000 2.435 121 K HA 0.615 4.935 4.320 -0.000 0.000 0.251 121 K C -0.651 175.947 176.600 -0.003 0.000 0.954 121 K CA -1.028 55.256 56.287 -0.004 0.000 0.820 121 K CB 2.522 35.019 32.500 -0.004 0.000 1.292 121 K HN 0.323 nan 8.250 nan 0.000 0.436 122 V N -1.364 118.548 119.914 -0.004 0.000 3.007 122 V HA 0.588 4.708 4.120 -0.000 0.000 0.311 122 V C -2.906 173.188 176.094 -0.001 0.000 1.120 122 V CA -2.943 59.355 62.300 -0.002 0.000 0.980 122 V CB 1.732 33.553 31.823 -0.003 0.000 1.033 122 V HN 0.514 nan 8.190 nan 0.000 0.429 123 P HA 0.255 nan 4.420 nan 0.000 0.268 123 P C -0.804 176.498 177.300 0.002 0.000 1.204 123 P CA -0.009 63.092 63.100 0.002 0.000 0.768 123 P CB 0.437 32.139 31.700 0.002 0.000 0.842 124 L N 6.247 127.472 121.223 0.004 0.000 2.268 124 L HA 0.339 4.678 4.340 -0.000 0.000 0.289 124 L C -0.616 176.258 176.870 0.006 0.000 1.064 124 L CA -0.329 54.514 54.840 0.005 0.000 0.824 124 L CB 0.006 42.070 42.059 0.009 0.000 1.202 124 L HN 0.123 nan 8.230 nan 0.000 0.433 125 V N 2.093 122.010 119.914 0.005 0.000 2.495 125 V HA 0.611 4.731 4.120 -0.000 0.000 0.298 125 V C -0.271 175.827 176.094 0.005 0.000 1.031 125 V CA -0.815 61.488 62.300 0.005 0.000 0.871 125 V CB 1.564 33.389 31.823 0.004 0.000 0.988 125 V HN 0.824 nan 8.190 nan 0.000 0.432 126 E N 3.934 124.138 120.200 0.007 0.000 2.200 126 E HA 0.380 4.730 4.350 -0.000 0.000 0.283 126 E C -0.143 176.460 176.600 0.005 0.000 1.015 126 E CA -0.776 55.629 56.400 0.008 0.000 0.819 126 E CB 1.148 30.855 29.700 0.011 0.000 1.081 126 E HN 0.822 nan 8.360 nan 0.000 0.397 127 R N 3.840 124.341 120.500 0.003 0.000 2.308 127 R HA 0.318 4.658 4.340 -0.000 0.000 0.305 127 R C -0.676 175.625 176.300 0.001 0.000 1.053 127 R CA -0.466 55.633 56.100 -0.001 0.000 0.957 127 R CB 0.775 31.072 30.300 -0.004 0.000 1.022 127 R HN 0.371 nan 8.270 nan 0.000 0.461 128 V N 0.722 120.636 119.914 0.001 0.000 3.102 128 V HA 0.881 5.001 4.120 -0.000 0.000 0.312 128 V C -0.156 175.940 176.094 0.003 0.000 1.135 128 V CA -0.702 61.601 62.300 0.006 0.000 1.022 128 V CB 1.826 33.658 31.823 0.015 0.000 1.056 128 V HN 0.843 nan 8.190 nan 0.000 0.436 129 G N 1.231 110.038 108.800 0.011 0.000 2.417 129 G HA2 0.751 4.711 3.960 -0.000 0.000 0.334 129 G HA3 0.751 4.711 3.960 -0.000 0.000 0.334 129 G C -1.336 173.588 174.900 0.040 0.000 1.150 129 G CA -0.898 44.209 45.100 0.011 0.000 0.923 129 G HN 0.856 nan 8.290 nan 0.000 0.485 130 L N 0.259 121.517 121.223 0.058 0.000 2.422 130 L HA 0.770 5.110 4.340 -0.000 0.000 0.264 130 L C -0.164 176.791 176.870 0.141 0.000 0.984 130 L CA -1.011 53.917 54.840 0.147 0.000 0.819 130 L CB 2.419 44.620 42.059 0.237 0.000 1.330 130 L HN 0.724 nan 8.230 nan 0.000 0.410 131 A N 2.716 125.644 122.820 0.180 0.000 2.486 131 A HA 0.961 5.280 4.320 -0.000 0.000 0.300 131 A C -1.392 176.311 177.584 0.198 0.000 1.048 131 A CA -0.384 51.676 52.037 0.037 0.000 0.696 131 A CB 1.626 20.620 19.000 -0.010 0.000 1.278 131 A HN 0.607 nan 8.150 nan 0.000 0.405 132 F N -0.274 119.725 119.950 0.081 0.000 2.703 132 F HA 0.709 5.237 4.527 0.001 0.000 0.308 132 F C -1.674 174.167 175.800 0.068 0.000 1.126 132 F CA -1.188 56.851 58.000 0.064 0.000 0.959 132 F CB 1.226 40.267 39.000 0.068 0.000 1.297 132 F HN 0.501 nan 8.300 nan 0.000 0.441 133 L N 2.965 124.307 121.223 0.200 0.000 2.296 133 L HA 0.836 5.176 4.340 -0.000 0.000 0.286 133 L C -1.330 175.613 176.870 0.122 0.000 1.023 133 L CA -0.705 54.173 54.840 0.064 0.000 0.812 133 L CB 1.640 43.690 42.059 -0.016 0.000 1.223 133 L HN 0.619 nan 8.230 nan 0.000 0.421 134 V N 7.119 127.084 119.914 0.086 0.000 2.417 134 V HA 0.497 4.617 4.120 -0.000 0.000 0.291 134 V C -2.117 173.918 176.094 -0.099 0.000 1.024 134 V CA -1.681 60.665 62.300 0.077 0.000 0.861 134 V CB 1.487 33.450 31.823 0.233 0.000 0.985 134 V HN 0.717 nan 8.190 nan 0.000 0.436 135 P HA 0.156 nan 4.420 nan 0.000 0.269 135 P C 0.487 177.741 177.300 -0.076 0.000 1.215 135 P CA -0.085 62.951 63.100 -0.106 0.000 0.780 135 P CB 0.401 32.098 31.700 -0.006 0.000 0.898 136 F N 1.450 121.436 119.950 0.061 0.000 2.202 136 F HA -0.210 4.318 4.527 0.001 0.000 0.301 136 F C 2.348 178.202 175.800 0.091 0.000 1.082 136 F CA 1.918 59.969 58.000 0.086 0.000 1.313 136 F CB -1.399 37.654 39.000 0.087 0.000 1.024 136 F HN 0.319 nan 8.300 nan 0.000 0.495 137 A N -0.679 122.278 122.820 0.229 0.000 2.067 137 A HA -0.106 4.213 4.320 -0.000 0.000 0.219 137 A C 1.969 179.627 177.584 0.122 0.000 1.158 137 A CA 1.385 53.516 52.037 0.156 0.000 0.661 137 A CB -0.329 18.737 19.000 0.109 0.000 0.801 137 A HN 0.241 nan 8.150 nan 0.000 0.452 138 E N -0.533 119.730 120.200 0.105 0.000 2.476 138 E HA 0.091 4.441 4.350 -0.000 0.000 0.199 138 E C 1.818 178.477 176.600 0.099 0.000 1.021 138 E CA 0.267 56.711 56.400 0.074 0.000 0.907 138 E CB -0.008 29.711 29.700 0.032 0.000 0.974 138 E HN 0.371 nan 8.360 nan 0.000 0.489 139 V N 0.955 120.966 119.914 0.163 0.000 2.332 139 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 139 V C 2.382 178.642 176.094 0.276 0.000 1.055 139 V CA 2.223 64.659 62.300 0.225 0.000 1.038 139 V CB -1.031 30.996 31.823 0.340 0.000 0.651 139 V HN 0.325 nan 8.190 nan 0.000 0.450 140 G N -0.416 108.543 108.800 0.264 0.000 2.440 140 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.218 140 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.218 140 G C 1.766 176.777 174.900 0.185 0.000 1.154 140 G CA 0.775 46.027 45.100 0.253 0.000 0.767 140 G HN 0.428 nan 8.290 nan 0.000 0.552 141 R N -0.408 120.157 120.500 0.110 0.000 2.115 141 R HA 0.006 4.346 4.340 -0.000 0.000 0.230 141 R C 2.664 178.976 176.300 0.019 0.000 1.111 141 R CA 0.990 57.121 56.100 0.053 0.000 0.976 141 R CB -0.317 29.992 30.300 0.014 0.000 0.870 141 R HN 0.330 nan 8.270 nan 0.000 0.445 142 V N -0.259 119.645 119.914 -0.017 0.000 2.379 142 V HA -0.237 3.883 4.120 -0.000 0.000 0.245 142 V C 1.717 177.746 176.094 -0.109 0.000 1.044 142 V CA 1.562 63.773 62.300 -0.148 0.000 1.036 142 V CB -0.557 31.068 31.823 -0.330 0.000 0.664 142 V HN 0.298 nan 8.190 nan 0.000 0.453 143 Y N 0.518 120.837 120.300 0.033 0.000 2.224 143 Y HA -0.219 4.331 4.550 -0.000 0.000 0.289 143 Y C 2.559 178.494 175.900 0.057 0.000 1.146 143 Y CA 1.278 59.425 58.100 0.078 0.000 1.182 143 Y CB -0.373 38.175 38.460 0.146 0.000 0.983 143 Y HN 0.224 nan 8.280 nan 0.000 0.524 144 A N -0.283 122.662 122.820 0.208 0.000 1.933 144 A HA -0.201 4.118 4.320 -0.000 0.000 0.218 144 A C 2.094 179.731 177.584 0.088 0.000 1.175 144 A CA 1.601 53.714 52.037 0.125 0.000 0.628 144 A CB -0.959 18.095 19.000 0.089 0.000 0.814 144 A HN 0.458 nan 8.150 nan 0.000 0.444 145 L N -0.143 121.115 121.223 0.059 0.000 2.017 145 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 145 L C 2.274 179.206 176.870 0.104 0.000 1.073 145 L CA 1.671 56.538 54.840 0.045 0.000 0.745 145 L CB -0.505 41.542 42.059 -0.019 0.000 0.894 145 L HN 0.404 nan 8.230 nan 0.000 0.432 146 L N -0.698 120.594 121.223 0.114 0.000 2.042 146 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 146 L C 2.669 179.606 176.870 0.112 0.000 1.076 146 L CA 1.167 56.082 54.840 0.124 0.000 0.749 146 L CB -0.799 41.320 42.059 0.100 0.000 0.893 146 L HN 0.298 nan 8.230 nan 0.000 0.432 147 E N 0.329 120.602 120.200 0.122 0.000 2.077 147 E HA -0.182 4.167 4.350 -0.000 0.000 0.193 147 E C 2.296 178.939 176.600 0.072 0.000 0.989 147 E CA 1.387 57.845 56.400 0.096 0.000 0.800 147 E CB -0.258 29.500 29.700 0.096 0.000 0.746 147 E HN 0.457 nan 8.360 nan 0.000 0.452 148 A N 1.081 123.944 122.820 0.071 0.000 2.070 148 A HA -0.132 4.188 4.320 -0.000 0.000 0.220 148 A C 1.843 179.461 177.584 0.057 0.000 1.159 148 A CA 1.053 53.123 52.037 0.055 0.000 0.656 148 A CB -0.225 18.802 19.000 0.045 0.000 0.800 148 A HN 0.081 nan 8.150 nan 0.000 0.453 149 R N -1.731 118.814 120.500 0.075 0.000 2.509 149 R HA 0.451 4.791 4.340 -0.000 0.000 0.300 149 R C 0.566 176.897 176.300 0.052 0.000 0.985 149 R CA 0.426 56.572 56.100 0.076 0.000 1.092 149 R CB 0.095 30.476 30.300 0.134 0.000 1.237 149 R HN 0.582 nan 8.270 nan 0.000 0.546 150 A N 1.344 124.192 122.820 0.047 0.000 2.791 150 A HA -0.188 4.132 4.320 -0.000 0.000 0.292 150 A C -0.152 177.444 177.584 0.020 0.000 1.487 150 A CA 0.722 52.780 52.037 0.034 0.000 0.760 150 A CB -1.968 17.047 19.000 0.026 0.000 1.031 150 A HN 0.283 nan 8.150 nan 0.000 0.503 151 L N -1.031 120.205 121.223 0.021 0.000 2.346 151 L HA 0.643 4.983 4.340 -0.000 0.000 0.274 151 L C 0.410 177.291 176.870 0.019 0.000 1.007 151 L CA -0.626 54.203 54.840 -0.019 0.000 0.818 151 L CB 2.017 44.016 42.059 -0.100 0.000 1.284 151 L HN 0.342 nan 8.230 nan 0.000 0.424 152 K N 1.819 122.227 120.400 0.013 0.000 2.316 152 K HA 0.861 5.181 4.320 -0.000 0.000 0.251 152 K C -1.077 175.551 176.600 0.045 0.000 0.934 152 K CA -0.541 55.781 56.287 0.058 0.000 0.802 152 K CB 2.608 35.140 32.500 0.053 0.000 1.171 152 K HN 0.671 nan 8.250 nan 0.000 0.426 153 A N 1.652 124.534 122.820 0.103 0.000 2.527 153 A HA 0.407 4.727 4.320 -0.000 0.000 0.293 153 A C -1.308 176.332 177.584 0.093 0.000 1.117 153 A CA -0.687 51.404 52.037 0.089 0.000 0.723 153 A CB 1.347 20.435 19.000 0.145 0.000 1.313 153 A HN 0.789 nan 8.150 nan 0.000 0.411 154 E N 0.658 120.873 120.200 0.025 0.000 2.313 154 E HA 0.376 4.725 4.350 -0.000 0.000 0.276 154 E C -0.476 176.072 176.600 -0.088 0.000 1.031 154 E CA -0.190 56.202 56.400 -0.012 0.000 0.857 154 E CB 0.512 30.189 29.700 -0.038 0.000 1.040 154 E HN 0.599 nan 8.360 nan 0.000 0.408 155 E N 2.471 122.610 120.200 -0.101 0.000 2.222 155 E HA 0.446 4.796 4.350 -0.000 0.000 0.267 155 E C -1.251 175.235 176.600 -0.190 0.000 0.884 155 E CA -0.995 55.223 56.400 -0.304 0.000 0.764 155 E CB 1.967 31.546 29.700 -0.201 0.000 1.169 155 E HN 0.225 nan 8.360 nan 0.000 0.413 156 T N 2.472 116.823 114.554 -0.339 0.000 2.890 156 T HA 0.234 4.583 4.350 -0.000 0.000 0.295 156 T C -1.278 173.283 174.700 -0.231 0.000 0.993 156 T CA -0.529 61.476 62.100 -0.158 0.000 0.979 156 T CB 0.222 69.002 68.868 -0.147 0.000 0.967 156 T HN 0.346 nan 8.240 nan 0.000 0.441 157 Y N 2.951 123.202 120.300 -0.081 0.000 2.383 157 Y HA 0.469 5.018 4.550 -0.001 0.000 0.344 157 Y C 1.442 177.365 175.900 0.038 0.000 0.986 157 Y CA -0.317 57.786 58.100 0.004 0.000 1.175 157 Y CB 0.945 39.461 38.460 0.093 0.000 1.152 157 Y HN 0.681 nan 8.280 nan 0.000 0.511 158 T N 0.154 114.770 114.554 0.103 0.000 2.888 158 T HA 0.401 4.751 4.350 -0.000 0.000 0.288 158 T C -2.297 172.529 174.700 0.208 0.000 1.063 158 T CA -2.501 59.657 62.100 0.096 0.000 1.010 158 T CB 1.928 70.785 68.868 -0.019 0.000 1.214 158 T HN 0.163 nan 8.240 nan 0.000 0.533 159 P HA 0.078 nan 4.420 nan 0.000 0.226 159 P C 0.886 178.331 177.300 0.243 0.000 1.153 159 P CA 0.651 63.890 63.100 0.232 0.000 0.777 159 P CB 0.158 31.933 31.700 0.125 0.000 0.794 160 E N -0.844 119.395 120.200 0.065 0.000 2.474 160 E HA 0.311 4.661 4.350 -0.000 0.000 0.195 160 E C 1.203 177.628 176.600 -0.292 0.000 1.039 160 E CA 0.279 56.658 56.400 -0.034 0.000 0.881 160 E CB 0.338 30.014 29.700 -0.041 0.000 0.970 160 E HN 0.148 nan 8.360 nan 0.000 0.486 161 G N -0.072 108.319 108.800 -0.683 0.000 2.298 161 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.309 161 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.309 161 G C -1.151 173.214 174.900 -0.892 0.000 1.279 161 G CA -0.572 43.712 45.100 -1.361 0.000 1.042 161 G HN -0.029 nan 8.290 nan 0.000 0.480 162 V N 0.866 120.320 119.914 -0.766 0.000 2.394 162 V HA 0.671 4.791 4.120 -0.000 0.000 0.282 162 V C 0.731 176.439 176.094 -0.645 0.000 1.031 162 V CA -0.453 61.360 62.300 -0.811 0.000 0.881 162 V CB 1.388 32.567 31.823 -1.073 0.000 0.982 162 V HN 0.863 nan 8.190 nan 0.000 0.451 163 R N 4.006 124.134 120.500 -0.620 0.000 2.229 163 R HA 0.532 4.872 4.340 -0.000 0.000 0.328 163 R C -1.493 174.403 176.300 -0.674 0.000 1.009 163 R CA -0.297 55.529 56.100 -0.458 0.000 0.864 163 R CB 0.575 30.701 30.300 -0.290 0.000 1.085 163 R HN 0.530 nan 8.270 nan 0.000 0.453 164 F N 2.531 122.117 119.950 -0.607 0.000 2.450 164 F HA 0.598 5.124 4.527 -0.002 0.000 0.332 164 F C 0.185 175.602 175.800 -0.640 0.000 1.093 164 F CA -0.667 56.919 58.000 -0.691 0.000 1.003 164 F CB 2.333 40.695 39.000 -1.063 0.000 1.151 164 F HN 0.581 nan 8.300 nan 0.000 0.474 165 A N 4.772 127.473 122.820 -0.199 0.000 2.335 165 A HA 0.785 5.105 4.320 -0.000 0.000 0.304 165 A C -1.437 176.100 177.584 -0.079 0.000 1.118 165 A CA -0.507 51.448 52.037 -0.137 0.000 0.757 165 A CB 0.824 19.766 19.000 -0.097 0.000 1.188 165 A HN 0.819 nan 8.150 nan 0.000 0.460 166 L N 2.837 124.022 121.223 -0.063 0.000 2.354 166 L HA 0.607 4.947 4.340 -0.000 0.000 0.269 166 L C -1.233 175.601 176.870 -0.060 0.000 1.005 166 L CA -0.928 53.870 54.840 -0.070 0.000 0.819 166 L CB 1.931 43.913 42.059 -0.128 0.000 1.311 166 L HN 0.497 nan 8.230 nan 0.000 0.423 167 L N 4.888 126.070 121.223 -0.068 0.000 2.362 167 L HA 0.676 5.016 4.340 -0.000 0.000 0.275 167 L C -0.457 176.370 176.870 -0.071 0.000 0.998 167 L CA -0.431 54.379 54.840 -0.050 0.000 0.820 167 L CB 1.627 43.668 42.059 -0.030 0.000 1.270 167 L HN 0.546 nan 8.230 nan 0.000 0.415 168 L N 1.259 122.446 121.223 -0.059 0.000 2.720 168 L HA 0.713 5.053 4.340 -0.000 0.000 0.261 168 L C -2.900 173.954 176.870 -0.027 0.000 1.046 168 L CA -1.973 52.832 54.840 -0.059 0.000 0.886 168 L CB 2.222 44.217 42.059 -0.108 0.000 1.493 168 L HN 0.195 nan 8.230 nan 0.000 0.407 169 P HA 0.096 nan 4.420 nan 0.000 0.264 169 P C -0.004 177.300 177.300 0.007 0.000 1.193 169 P CA -0.012 63.087 63.100 -0.002 0.000 0.763 169 P CB 0.856 32.556 31.700 0.001 0.000 0.810 170 K N 5.275 125.681 120.400 0.010 0.000 2.074 170 K HA -0.169 4.150 4.320 -0.000 0.000 0.209 170 K C -0.881 175.732 176.600 0.021 0.000 1.048 170 K CA 1.997 58.294 56.287 0.016 0.000 0.926 170 K CB -1.312 31.197 32.500 0.015 0.000 0.713 170 K HN 0.400 nan 8.250 nan 0.000 0.444 171 P HA -0.101 nan 4.420 nan 0.000 0.225 171 P C -0.084 177.231 177.300 0.025 0.000 1.148 171 P CA 1.193 64.304 63.100 0.018 0.000 0.779 171 P CB 0.143 31.852 31.700 0.014 0.000 0.780 172 E N -1.573 118.645 120.200 0.031 0.000 2.476 172 E HA 0.068 4.418 4.350 -0.000 0.000 0.199 172 E C 1.937 178.587 176.600 0.082 0.000 1.021 172 E CA -0.205 56.224 56.400 0.049 0.000 0.907 172 E CB -0.054 29.670 29.700 0.040 0.000 0.974 172 E HN 0.102 nan 8.360 nan 0.000 0.489 173 R N 1.558 122.100 120.500 0.070 0.000 2.080 173 R HA -0.240 4.100 4.340 -0.000 0.000 0.236 173 R C 2.108 178.474 176.300 0.111 0.000 1.137 173 R CA 1.903 58.064 56.100 0.101 0.000 0.943 173 R CB 0.025 30.365 30.300 0.068 0.000 0.846 173 R HN -0.031 nan 8.270 nan 0.000 0.431 174 E N -0.419 119.817 120.200 0.059 0.000 2.058 174 E HA -0.119 4.230 4.350 -0.000 0.000 0.194 174 E C 1.793 178.402 176.600 0.014 0.000 0.997 174 E CA 1.934 58.351 56.400 0.028 0.000 0.801 174 E CB -0.700 29.008 29.700 0.013 0.000 0.746 174 E HN 0.506 nan 8.360 nan 0.000 0.450 175 G N -0.516 108.302 108.800 0.031 0.000 2.422 175 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.218 175 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.218 175 G C 1.532 176.433 174.900 0.002 0.000 1.146 175 G CA 0.795 45.903 45.100 0.014 0.000 0.769 175 G HN 0.387 nan 8.290 nan 0.000 0.547 176 F N 1.117 121.037 119.950 -0.051 0.000 2.128 176 F HA 0.129 4.656 4.527 0.001 0.000 0.295 176 F C 2.425 178.153 175.800 -0.120 0.000 1.100 176 F CA 0.937 58.894 58.000 -0.073 0.000 1.260 176 F CB -0.272 38.697 39.000 -0.052 0.000 1.009 176 F HN 0.031 nan 8.300 nan 0.000 0.476 177 L N 0.119 121.213 121.223 -0.214 0.000 2.079 177 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 177 L C 2.677 179.330 176.870 -0.362 0.000 1.081 177 L CA 1.480 56.124 54.840 -0.328 0.000 0.752 177 L CB -0.635 41.365 42.059 -0.098 0.000 0.896 177 L HN 0.096 nan 8.230 nan 0.000 0.433 178 R N -0.314 120.042 120.500 -0.240 0.000 2.092 178 R HA -0.120 4.220 4.340 -0.000 0.000 0.231 178 R C 2.411 178.558 176.300 -0.256 0.000 1.119 178 R CA 1.277 57.257 56.100 -0.200 0.000 0.970 178 R CB -0.418 29.809 30.300 -0.122 0.000 0.864 178 R HN 0.354 nan 8.270 nan 0.000 0.440 179 A N 1.147 123.773 122.820 -0.323 0.000 1.930 179 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 179 A C 2.058 179.386 177.584 -0.427 0.000 1.175 179 A CA 0.924 52.769 52.037 -0.320 0.000 0.627 179 A CB -0.356 18.472 19.000 -0.287 0.000 0.815 179 A HN 0.233 nan 8.150 nan 0.000 0.443 180 L N -0.245 120.563 121.223 -0.691 0.000 2.027 180 L HA -0.058 4.281 4.340 -0.000 0.000 0.206 180 L C 2.233 178.843 176.870 -0.433 0.000 1.074 180 L CA 1.711 56.132 54.840 -0.698 0.000 0.745 180 L CB -0.506 40.913 42.059 -1.067 0.000 0.898 180 L HN 0.372 nan 8.230 nan 0.000 0.433 181 L N -0.423 120.577 121.223 -0.371 0.000 2.131 181 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 181 L C 2.212 178.973 176.870 -0.182 0.000 1.092 181 L CA 1.478 56.173 54.840 -0.242 0.000 0.759 181 L CB -0.656 41.285 42.059 -0.198 0.000 0.903 181 L HN 0.412 nan 8.230 nan 0.000 0.435 182 D N -0.021 120.267 120.400 -0.186 0.000 2.103 182 D HA -0.135 4.504 4.640 -0.000 0.000 0.199 182 D C 2.189 178.416 176.300 -0.122 0.000 0.978 182 D CA 1.246 55.165 54.000 -0.135 0.000 0.829 182 D CB 0.147 40.871 40.800 -0.126 0.000 0.981 182 D HN 0.191 nan 8.370 nan 0.000 0.464 183 A N -0.470 122.260 122.820 -0.150 0.000 1.972 183 A HA -0.094 4.226 4.320 -0.000 0.000 0.219 183 A C 2.206 179.732 177.584 -0.096 0.000 1.169 183 A CA 2.274 54.242 52.037 -0.116 0.000 0.635 183 A CB -0.951 17.968 19.000 -0.135 0.000 0.810 183 A HN 0.445 nan 8.150 nan 0.000 0.446 184 T N -4.347 110.135 114.554 -0.120 0.000 3.086 184 T HA 0.255 4.605 4.350 -0.000 0.000 0.250 184 T C 0.583 175.241 174.700 -0.071 0.000 1.074 184 T CA 0.158 62.205 62.100 -0.088 0.000 0.988 184 T CB -0.282 68.522 68.868 -0.106 0.000 0.988 184 T HN 0.501 nan 8.240 nan 0.000 0.530 185 R N 0.730 121.185 120.500 -0.076 0.000 3.416 185 R HA -0.184 4.156 4.340 -0.000 0.000 0.263 185 R C 1.280 177.544 176.300 -0.060 0.000 1.053 185 R CA 0.358 56.422 56.100 -0.060 0.000 0.705 185 R CB -2.339 27.937 30.300 -0.040 0.000 1.124 185 R HN 0.877 nan 8.270 nan 0.000 0.444 186 G N -0.337 108.415 108.800 -0.081 0.000 2.184 186 G HA2 -0.380 3.579 3.960 -0.000 0.000 0.264 186 G HA3 -0.380 3.579 3.960 -0.000 0.000 0.264 186 G C 0.169 175.033 174.900 -0.060 0.000 0.975 186 G CA 0.609 45.664 45.100 -0.075 0.000 0.642 186 G HN 0.533 nan 8.290 nan 0.000 0.536 187 Q N 0.097 119.865 119.800 -0.053 0.000 3.026 187 Q HA 0.560 4.900 4.340 -0.000 0.000 0.258 187 Q C -0.182 175.799 176.000 -0.032 0.000 1.388 187 Q CA 0.226 56.010 55.803 -0.033 0.000 1.000 187 Q CB 1.039 29.766 28.738 -0.019 0.000 1.634 187 Q HN 0.533 nan 8.270 nan 0.000 0.571 188 V N -0.440 119.454 119.914 -0.034 0.000 3.147 188 V HA 0.750 4.870 4.120 -0.000 0.000 0.299 188 V C -1.816 174.282 176.094 0.007 0.000 1.302 188 V CA -0.715 61.579 62.300 -0.010 0.000 1.015 188 V CB 2.265 34.051 31.823 -0.061 0.000 1.086 188 V HN 0.337 nan 8.190 nan 0.000 0.437 189 A N 6.405 129.257 122.820 0.052 0.000 2.267 189 A HA 0.781 5.101 4.320 -0.000 0.000 0.315 189 A C -0.642 177.002 177.584 0.101 0.000 1.297 189 A CA -0.537 51.530 52.037 0.050 0.000 0.865 189 A CB 0.370 19.390 19.000 0.034 0.000 1.165 189 A HN 0.925 nan 8.150 nan 0.000 0.513 190 L N 2.595 123.863 121.223 0.076 0.000 2.380 190 L HA 0.322 4.662 4.340 -0.000 0.000 0.273 190 L C 0.496 177.423 176.870 0.095 0.000 1.138 190 L CA 0.149 55.056 54.840 0.112 0.000 0.832 190 L CB 0.551 42.644 42.059 0.056 0.000 1.124 190 L HN 0.760 nan 8.230 nan 0.000 0.454 191 E N 0.000 120.271 120.200 0.118 0.000 2.725 191 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 191 E CA 0.000 56.442 56.400 0.070 0.000 0.976 191 E CB 0.000 29.730 29.700 0.049 0.000 0.812 191 E HN 0.000 nan 8.360 nan 0.000 0.440