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 1vs3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRRLLLLCEY DGTLFAGLQR QGRGLRTVQG ELERALPGIG ALPKAVAAGR DATA SEQUENCE TDAGVHALAM PFHVDVESAI PVEKVPEALN RLLPEDLKVV GAREVAPDFH DATA SEQUENCE ARKDALWRAY RYRILVRPHP SPLLRHRALW VRRPLDLEAM EEALSLLLGR DATA SEQUENCE HNFLGFAKEE TRPGERELLE ARLQVAEGEA GLEVRLYFRG KSFLRGQVRG DATA SEQUENCE MVGTLLEVGL GKRPPESLKA ILKTADRRLA GPTAPAHGLY FVEAAYPEE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.295 176.300 -0.009 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 R N 1.764 122.256 120.500 -0.013 0.000 2.711 2 R HA 0.661 5.000 4.340 -0.000 0.000 0.284 2 R C -0.697 175.590 176.300 -0.021 0.000 0.968 2 R CA -0.922 55.166 56.100 -0.021 0.000 0.924 2 R CB 2.505 32.789 30.300 -0.027 0.000 1.162 2 R HN 0.578 nan 8.270 nan 0.000 0.465 3 R N 3.130 123.609 120.500 -0.034 0.000 2.295 3 R HA 0.376 4.716 4.340 -0.000 0.000 0.324 3 R C -0.994 175.261 176.300 -0.075 0.000 0.968 3 R CA -0.337 55.742 56.100 -0.034 0.000 0.837 3 R CB 0.603 30.878 30.300 -0.041 0.000 1.133 3 R HN 0.494 nan 8.270 nan 0.000 0.450 4 L N 4.458 125.650 121.223 -0.053 0.000 2.334 4 L HA 0.481 4.821 4.340 -0.000 0.000 0.272 4 L C -0.557 176.251 176.870 -0.103 0.000 1.020 4 L CA -1.201 53.585 54.840 -0.090 0.000 0.812 4 L CB 1.795 43.823 42.059 -0.052 0.000 1.264 4 L HN 0.501 nan 8.230 nan 0.000 0.439 5 L N 3.698 124.807 121.223 -0.190 0.000 2.298 5 L HA 0.462 4.801 4.340 -0.000 0.000 0.284 5 L C -1.203 175.629 176.870 -0.064 0.000 1.013 5 L CA -0.537 54.187 54.840 -0.193 0.000 0.824 5 L CB 1.457 43.221 42.059 -0.492 0.000 1.221 5 L HN 0.414 nan 8.230 nan 0.000 0.418 6 L N 5.494 126.742 121.223 0.042 0.000 2.322 6 L HA 0.561 4.901 4.340 -0.000 0.000 0.279 6 L C -0.231 176.728 176.870 0.147 0.000 1.036 6 L CA -0.239 54.650 54.840 0.082 0.000 0.807 6 L CB 1.858 43.971 42.059 0.090 0.000 1.226 6 L HN 0.489 nan 8.230 nan 0.000 0.433 7 L N 2.291 123.590 121.223 0.126 0.000 2.341 7 L HA 0.600 4.940 4.340 -0.000 0.000 0.278 7 L C -0.991 175.978 176.870 0.165 0.000 1.005 7 L CA -0.417 54.511 54.840 0.147 0.000 0.818 7 L CB 1.900 44.024 42.059 0.109 0.000 1.259 7 L HN 0.553 nan 8.230 nan 0.000 0.418 8 C N 1.787 121.218 119.300 0.218 0.000 2.634 8 C HA 0.500 4.960 4.460 -0.000 0.000 0.313 8 C C -0.061 175.030 174.990 0.167 0.000 1.198 8 C CA -0.653 58.505 59.018 0.235 0.000 1.605 8 C CB 2.104 30.084 27.740 0.399 0.000 2.196 8 C HN 0.798 nan 8.230 nan 0.000 0.486 9 E N 1.309 121.599 120.200 0.150 0.000 2.199 9 E HA 0.713 5.063 4.350 -0.000 0.000 0.269 9 E C -1.758 174.947 176.600 0.175 0.000 0.899 9 E CA -0.342 56.099 56.400 0.068 0.000 0.772 9 E CB 1.368 31.115 29.700 0.078 0.000 1.155 9 E HN 0.709 nan 8.360 nan 0.000 0.408 10 Y N 0.529 120.915 120.300 0.143 0.000 2.581 10 Y HA 0.395 4.944 4.550 -0.001 0.000 0.337 10 Y C -1.349 174.694 175.900 0.238 0.000 1.108 10 Y CA -1.559 56.642 58.100 0.168 0.000 1.033 10 Y CB 1.002 39.510 38.460 0.080 0.000 1.318 10 Y HN 0.297 nan 8.280 nan 0.000 0.459 11 D N 1.284 121.983 120.400 0.499 0.000 2.359 11 D HA 0.289 4.929 4.640 -0.000 0.000 0.230 11 D C 0.884 177.572 176.300 0.646 0.000 1.118 11 D CA 0.061 54.329 54.000 0.447 0.000 0.844 11 D CB 1.601 42.544 40.800 0.238 0.000 1.059 11 D HN 0.963 nan 8.370 nan 0.000 0.493 12 G N 2.338 111.577 108.800 0.733 0.000 2.650 12 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.214 12 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.214 12 G C 1.423 176.492 174.900 0.283 0.000 1.136 12 G CA 1.007 46.409 45.100 0.503 0.000 0.789 12 G HN 0.595 nan 8.290 nan 0.000 0.536 13 T N -0.004 114.660 114.554 0.183 0.000 2.778 13 T HA -0.060 4.290 4.350 -0.000 0.000 0.269 13 T C 1.813 176.469 174.700 -0.074 0.000 1.050 13 T CA 0.854 62.949 62.100 -0.008 0.000 1.137 13 T CB -0.239 68.489 68.868 -0.233 0.000 0.860 13 T HN 0.192 nan 8.240 nan 0.000 0.468 14 L N 0.155 121.294 121.223 -0.139 0.000 2.928 14 L HA 0.465 4.804 4.340 -0.000 0.000 0.246 14 L C -0.766 175.857 176.870 -0.411 0.000 1.239 14 L CA -0.575 54.100 54.840 -0.275 0.000 1.035 14 L CB 0.064 41.916 42.059 -0.345 0.000 1.360 14 L HN 0.169 nan 8.230 nan 0.000 0.529 15 F N -1.069 118.866 119.950 -0.025 0.000 2.532 15 F HA 0.442 4.968 4.527 -0.001 0.000 0.321 15 F C 1.010 176.790 175.800 -0.033 0.000 1.089 15 F CA -0.722 57.252 58.000 -0.043 0.000 0.926 15 F CB 1.808 40.762 39.000 -0.077 0.000 1.168 15 F HN -0.179 nan 8.300 nan 0.000 0.459 16 A N 1.934 124.854 122.820 0.166 0.000 2.168 16 A HA 0.524 4.844 4.320 -0.000 0.000 0.215 16 A C 0.969 178.598 177.584 0.075 0.000 1.152 16 A CA 1.136 53.226 52.037 0.088 0.000 0.716 16 A CB -0.764 18.271 19.000 0.058 0.000 0.794 16 A HN 1.174 nan 8.150 nan 0.000 0.465 17 G N -2.550 106.298 108.800 0.081 0.000 2.359 17 G HA2 0.251 4.210 3.960 -0.000 0.000 0.293 17 G HA3 0.251 4.210 3.960 -0.000 0.000 0.293 17 G C 0.165 175.022 174.900 -0.073 0.000 1.300 17 G CA -0.163 44.950 45.100 0.021 0.000 0.888 17 G HN 0.361 nan 8.290 nan 0.000 0.541 18 L N -0.406 120.765 121.223 -0.086 0.000 2.004 18 L HA 0.267 4.607 4.340 -0.000 0.000 0.205 18 L C 1.542 178.364 176.870 -0.081 0.000 1.089 18 L CA 1.041 55.789 54.840 -0.153 0.000 0.756 18 L CB -0.415 41.596 42.059 -0.079 0.000 0.900 18 L HN 0.666 nan 8.230 nan 0.000 0.440 19 Q N 0.993 120.776 119.800 -0.028 0.000 2.432 19 Q HA 0.068 4.408 4.340 -0.000 0.000 0.264 19 Q C -0.405 175.588 176.000 -0.010 0.000 1.035 19 Q CA 0.419 56.217 55.803 -0.007 0.000 0.908 19 Q CB 0.307 29.048 28.738 0.005 0.000 1.280 19 Q HN 0.178 nan 8.270 nan 0.000 0.455 20 R N 1.457 121.953 120.500 -0.007 0.000 2.640 20 R HA -0.069 4.271 4.340 -0.000 0.000 0.270 20 R C 0.182 176.485 176.300 0.004 0.000 1.024 20 R CA 0.663 56.761 56.100 -0.003 0.000 1.085 20 R CB 0.356 30.654 30.300 -0.004 0.000 0.963 20 R HN 0.665 nan 8.270 nan 0.000 0.426 21 Q N 0.927 120.732 119.800 0.008 0.000 2.093 21 Q HA 0.169 4.509 4.340 -0.000 0.000 0.217 21 Q C 0.615 176.621 176.000 0.010 0.000 0.785 21 Q CA 0.162 55.971 55.803 0.011 0.000 1.038 21 Q CB 1.672 30.419 28.738 0.015 0.000 1.190 21 Q HN 1.037 nan 8.270 nan 0.000 0.468 22 G N 2.429 111.234 108.800 0.008 0.000 2.569 22 G HA2 -0.417 3.543 3.960 -0.000 0.000 0.259 22 G HA3 -0.417 3.543 3.960 -0.000 0.000 0.259 22 G C -0.033 174.871 174.900 0.008 0.000 1.263 22 G CA -0.039 45.066 45.100 0.007 0.000 0.928 22 G HN 0.392 nan 8.290 nan 0.000 0.572 23 R N -0.727 119.777 120.500 0.006 0.000 3.847 23 R HA -0.202 4.138 4.340 -0.000 0.000 0.304 23 R C 1.784 178.087 176.300 0.005 0.000 1.203 23 R CA 1.839 57.943 56.100 0.006 0.000 0.835 23 R CB -1.921 28.383 30.300 0.008 0.000 1.253 23 R HN 2.759 nan 8.270 nan 0.000 0.516 24 G N -0.081 108.722 108.800 0.005 0.000 2.166 24 G HA2 -0.342 3.617 3.960 -0.000 0.000 0.260 24 G HA3 -0.342 3.617 3.960 -0.000 0.000 0.260 24 G C 0.280 175.183 174.900 0.005 0.000 0.986 24 G CA 0.615 45.717 45.100 0.003 0.000 0.683 24 G HN 0.298 nan 8.290 nan 0.000 0.527 25 L N -0.422 120.807 121.223 0.010 0.000 2.452 25 L HA 0.400 4.739 4.340 -0.000 0.000 0.267 25 L C 1.331 178.219 176.870 0.030 0.000 1.188 25 L CA -0.642 54.208 54.840 0.016 0.000 0.821 25 L CB 0.643 42.715 42.059 0.022 0.000 1.102 25 L HN 0.208 nan 8.230 nan 0.000 0.470 26 R N 1.198 121.720 120.500 0.037 0.000 2.234 26 R HA 0.325 4.665 4.340 -0.000 0.000 0.324 26 R C -0.522 175.897 176.300 0.197 0.000 1.054 26 R CA -0.190 55.956 56.100 0.078 0.000 0.912 26 R CB 0.768 31.068 30.300 -0.000 0.000 1.030 26 R HN 0.818 nan 8.270 nan 0.000 0.455 27 T N -0.807 113.868 114.554 0.202 0.000 2.907 27 T HA 0.233 4.583 4.350 -0.000 0.000 0.290 27 T C 1.049 175.711 174.700 -0.064 0.000 1.066 27 T CA -1.005 61.173 62.100 0.130 0.000 1.012 27 T CB 1.638 70.510 68.868 0.007 0.000 1.184 27 T HN 0.177 nan 8.240 nan 0.000 0.522 28 V N 1.021 120.626 119.914 -0.516 0.000 2.358 28 V HA -0.143 3.977 4.120 -0.000 0.000 0.246 28 V C 2.999 178.851 176.094 -0.404 0.000 1.047 28 V CA 2.153 63.947 62.300 -0.843 0.000 1.035 28 V CB -0.921 30.232 31.823 -1.116 0.000 0.658 28 V HN 1.015 nan 8.190 nan 0.000 0.452 29 Q N 0.251 119.914 119.800 -0.228 0.000 2.084 29 Q HA -0.168 4.172 4.340 -0.000 0.000 0.202 29 Q C 2.245 178.154 176.000 -0.151 0.000 0.978 29 Q CA 2.094 57.799 55.803 -0.163 0.000 0.844 29 Q CB -0.499 28.210 28.738 -0.048 0.000 0.898 29 Q HN 0.633 nan 8.270 nan 0.000 0.426 30 G N 0.767 109.511 108.800 -0.093 0.000 2.459 30 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.217 30 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.217 30 G C 1.248 176.115 174.900 -0.056 0.000 1.183 30 G CA 0.914 45.983 45.100 -0.052 0.000 0.776 30 G HN 0.329 nan 8.290 nan 0.000 0.552 31 E N 0.070 120.246 120.200 -0.039 0.000 2.153 31 E HA -0.065 4.284 4.350 -0.000 0.000 0.194 31 E C 2.454 179.000 176.600 -0.091 0.000 0.988 31 E CA 0.434 56.824 56.400 -0.018 0.000 0.811 31 E CB -0.447 29.309 29.700 0.093 0.000 0.746 31 E HN 0.391 nan 8.360 nan 0.000 0.466 32 L N 1.566 122.674 121.223 -0.192 0.000 2.072 32 L HA -0.093 4.246 4.340 -0.000 0.000 0.205 32 L C 1.808 178.561 176.870 -0.196 0.000 1.079 32 L CA 1.781 56.466 54.840 -0.258 0.000 0.752 32 L CB -0.404 41.348 42.059 -0.512 0.000 0.906 32 L HN 0.000 nan 8.230 nan 0.000 0.436 33 E N -0.775 119.322 120.200 -0.173 0.000 2.268 33 E HA -0.222 4.127 4.350 -0.000 0.000 0.195 33 E C 2.200 178.754 176.600 -0.078 0.000 0.995 33 E CA 0.617 56.947 56.400 -0.118 0.000 0.836 33 E CB -0.122 29.519 29.700 -0.097 0.000 0.763 33 E HN 0.426 nan 8.360 nan 0.000 0.491 34 R N 0.595 121.055 120.500 -0.067 0.000 2.092 34 R HA -0.084 4.256 4.340 -0.000 0.000 0.231 34 R C 2.102 178.377 176.300 -0.041 0.000 1.119 34 R CA 1.210 57.285 56.100 -0.042 0.000 0.970 34 R CB -0.037 30.247 30.300 -0.028 0.000 0.864 34 R HN 0.121 nan 8.270 nan 0.000 0.440 35 A N 0.700 123.488 122.820 -0.053 0.000 1.935 35 A HA -0.051 4.269 4.320 -0.000 0.000 0.214 35 A C 1.898 179.453 177.584 -0.049 0.000 1.178 35 A CA 0.399 52.408 52.037 -0.047 0.000 0.640 35 A CB -0.321 18.648 19.000 -0.052 0.000 0.825 35 A HN 0.233 nan 8.150 nan 0.000 0.447 36 L N 0.143 121.327 121.223 -0.066 0.000 2.103 36 L HA -0.152 4.188 4.340 -0.000 0.000 0.215 36 L C -0.680 176.166 176.870 -0.040 0.000 1.080 36 L CA 2.278 57.083 54.840 -0.060 0.000 0.764 36 L CB -1.691 40.324 42.059 -0.073 0.000 0.890 36 L HN 0.217 nan 8.230 nan 0.000 0.435 37 P HA -0.057 nan 4.420 nan 0.000 0.223 37 P C 1.457 178.745 177.300 -0.020 0.000 1.151 37 P CA 1.363 64.448 63.100 -0.024 0.000 0.787 37 P CB -0.172 31.515 31.700 -0.021 0.000 0.788 38 G N -0.967 107.820 108.800 -0.022 0.000 2.708 38 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.210 38 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.210 38 G C 1.179 176.069 174.900 -0.017 0.000 1.141 38 G CA 0.187 45.276 45.100 -0.018 0.000 0.788 38 G HN 0.291 nan 8.290 nan 0.000 0.531 39 I N -0.296 120.262 120.570 -0.020 0.000 4.154 39 I HA 0.202 4.372 4.170 -0.000 0.000 0.334 39 I C 1.569 177.676 176.117 -0.017 0.000 1.371 39 I CA 0.370 61.658 61.300 -0.019 0.000 1.110 39 I CB 0.510 38.496 38.000 -0.023 0.000 1.085 39 I HN 0.238 nan 8.210 nan 0.000 0.398 40 G N 2.412 111.202 108.800 -0.016 0.000 2.182 40 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.248 40 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.248 40 G C 0.119 175.011 174.900 -0.013 0.000 1.042 40 G CA 0.286 45.378 45.100 -0.013 0.000 0.775 40 G HN 0.542 nan 8.290 nan 0.000 0.501 41 A N -0.518 122.292 122.820 -0.017 0.000 2.354 41 A HA 0.874 5.194 4.320 -0.000 0.000 0.321 41 A C 0.474 178.048 177.584 -0.016 0.000 1.125 41 A CA -0.805 51.222 52.037 -0.016 0.000 0.799 41 A CB 1.054 20.041 19.000 -0.022 0.000 1.293 41 A HN 0.785 nan 8.150 nan 0.000 0.452 42 L N 1.936 123.154 121.223 -0.009 0.000 2.456 42 L HA 0.228 4.567 4.340 -0.000 0.000 0.272 42 L C -1.479 175.379 176.870 -0.019 0.000 1.189 42 L CA -1.228 53.607 54.840 -0.008 0.000 0.846 42 L CB 0.655 42.717 42.059 0.005 0.000 1.111 42 L HN 0.533 nan 8.230 nan 0.000 0.475 43 P HA 0.051 nan 4.420 nan 0.000 0.228 43 P C -0.655 176.621 177.300 -0.040 0.000 1.748 43 P CA 0.248 63.327 63.100 -0.036 0.000 0.909 43 P CB -0.013 31.669 31.700 -0.030 0.000 1.882 44 K N 0.922 121.299 120.400 -0.040 0.000 2.468 44 K HA 0.687 5.007 4.320 -0.000 0.000 0.252 44 K C -1.695 174.866 176.600 -0.066 0.000 0.932 44 K CA -0.858 55.405 56.287 -0.040 0.000 0.794 44 K CB 2.233 34.729 32.500 -0.008 0.000 1.241 44 K HN 0.037 nan 8.250 nan 0.000 0.428 45 A N 3.256 126.023 122.820 -0.089 0.000 2.381 45 A HA 0.532 4.851 4.320 -0.000 0.000 0.299 45 A C -1.492 176.070 177.584 -0.036 0.000 1.049 45 A CA -0.647 51.331 52.037 -0.098 0.000 0.715 45 A CB 1.615 20.466 19.000 -0.249 0.000 1.222 45 A HN 0.358 nan 8.150 nan 0.000 0.428 46 V N 2.371 122.156 119.914 -0.215 0.000 2.384 46 V HA 0.656 4.776 4.120 -0.000 0.000 0.287 46 V C 0.734 176.717 176.094 -0.185 0.000 1.020 46 V CA -0.154 61.977 62.300 -0.281 0.000 0.850 46 V CB 1.200 32.617 31.823 -0.677 0.000 0.987 46 V HN 1.223 nan 8.190 nan 0.000 0.436 47 A N 3.872 126.602 122.820 -0.149 0.000 2.271 47 A HA 0.778 5.098 4.320 -0.000 0.000 0.288 47 A C 1.350 178.779 177.584 -0.258 0.000 1.094 47 A CA 0.245 51.989 52.037 -0.488 0.000 0.828 47 A CB 0.943 19.509 19.000 -0.723 0.000 1.091 47 A HN 1.186 nan 8.150 nan 0.000 0.493 48 A N 0.224 122.875 122.820 -0.281 0.000 2.067 48 A HA 0.452 4.772 4.320 -0.000 0.000 0.217 48 A C 1.171 178.732 177.584 -0.038 0.000 1.156 48 A CA 1.763 53.770 52.037 -0.050 0.000 0.683 48 A CB -0.496 18.531 19.000 0.044 0.000 0.808 48 A HN 1.785 nan 8.150 nan 0.000 0.455 49 G N -1.508 107.189 108.800 -0.172 0.000 2.846 49 G HA2 0.577 4.536 3.960 -0.000 0.000 0.299 49 G HA3 0.577 4.536 3.960 -0.000 0.000 0.299 49 G C -1.125 173.734 174.900 -0.069 0.000 1.242 49 G CA -0.878 44.201 45.100 -0.035 0.000 0.800 49 G HN 0.185 nan 8.290 nan 0.000 0.538 50 R N -0.323 120.201 120.500 0.039 0.000 2.686 50 R HA 0.669 5.009 4.340 -0.000 0.000 0.286 50 R C -1.115 175.243 176.300 0.097 0.000 0.969 50 R CA -0.583 55.541 56.100 0.039 0.000 0.898 50 R CB 2.267 32.599 30.300 0.052 0.000 1.183 50 R HN 0.760 nan 8.270 nan 0.000 0.456 51 T N -1.351 113.251 114.554 0.079 0.000 2.881 51 T HA 0.335 4.685 4.350 -0.000 0.000 0.290 51 T C -0.464 174.280 174.700 0.074 0.000 1.000 51 T CA -1.142 61.033 62.100 0.124 0.000 0.978 51 T CB 1.863 70.858 68.868 0.212 0.000 0.997 51 T HN 0.244 nan 8.240 nan 0.000 0.443 52 D N 1.627 122.063 120.400 0.059 0.000 2.384 52 D HA 0.463 5.103 4.640 -0.000 0.000 0.244 52 D C 0.807 177.136 176.300 0.048 0.000 1.251 52 D CA -0.272 53.753 54.000 0.041 0.000 0.961 52 D CB 0.541 41.357 40.800 0.026 0.000 1.116 52 D HN 0.959 nan 8.370 nan 0.000 0.484 53 A N -0.414 122.435 122.820 0.048 0.000 2.565 53 A HA 0.411 4.731 4.320 -0.000 0.000 0.237 53 A C 1.447 179.060 177.584 0.048 0.000 1.053 53 A CA 0.763 52.837 52.037 0.061 0.000 0.755 53 A CB -0.397 18.635 19.000 0.053 0.000 0.980 53 A HN 0.810 nan 8.150 nan 0.000 0.506 54 G N 0.366 109.198 108.800 0.053 0.000 2.304 54 G HA2 -0.136 3.823 3.960 -0.000 0.000 0.252 54 G HA3 -0.136 3.823 3.960 -0.000 0.000 0.252 54 G C 0.741 175.517 174.900 -0.207 0.000 1.014 54 G CA 0.784 45.878 45.100 -0.009 0.000 0.619 54 G HN 2.399 nan 8.290 nan 0.000 0.525 55 V N 0.285 120.111 119.914 -0.147 0.000 2.686 55 V HA 0.796 4.915 4.120 -0.000 0.000 0.295 55 V C 0.535 176.503 176.094 -0.210 0.000 1.057 55 V CA -0.505 61.621 62.300 -0.290 0.000 1.012 55 V CB 0.831 32.620 31.823 -0.058 0.000 1.006 55 V HN 0.437 nan 8.190 nan 0.000 0.477 56 H N 3.321 122.341 119.070 -0.083 0.000 2.523 56 H HA 0.891 5.447 4.556 -0.000 0.000 0.345 56 H C 0.149 175.321 175.328 -0.260 0.000 1.261 56 H CA -0.121 55.824 56.048 -0.171 0.000 1.343 56 H CB 1.559 31.086 29.762 -0.392 0.000 1.650 56 H HN 1.134 nan 8.280 nan 0.000 0.591 57 A N 0.565 123.177 122.820 -0.347 0.000 2.520 57 A HA 0.395 4.715 4.320 -0.000 0.000 0.298 57 A C -0.258 177.247 177.584 -0.131 0.000 1.051 57 A CA -0.636 51.205 52.037 -0.327 0.000 0.690 57 A CB 0.897 19.366 19.000 -0.885 0.000 1.281 57 A HN 0.702 nan 8.150 nan 0.000 0.402 58 L N 0.874 122.133 121.223 0.059 0.000 2.286 58 L HA 0.395 4.735 4.340 -0.000 0.000 0.203 58 L C 1.329 178.245 176.870 0.077 0.000 1.068 58 L CA 1.250 56.135 54.840 0.074 0.000 0.811 58 L CB 0.328 42.439 42.059 0.087 0.000 0.989 58 L HN 0.856 nan 8.230 nan 0.000 0.467 59 A N 0.293 123.196 122.820 0.139 0.000 3.370 59 A HA 0.408 4.728 4.320 -0.000 0.000 0.295 59 A C -0.544 177.161 177.584 0.201 0.000 1.030 59 A CA -0.391 51.739 52.037 0.156 0.000 0.883 59 A CB 0.111 19.200 19.000 0.147 0.000 1.191 59 A HN 0.091 nan 8.150 nan 0.000 0.507 60 M N 2.176 121.798 119.600 0.036 0.000 2.184 60 M HA 0.443 4.923 4.480 -0.000 0.000 0.351 60 M C -2.770 173.429 176.300 -0.168 0.000 1.395 60 M CA -1.948 53.178 55.300 -0.289 0.000 1.117 60 M CB 0.178 32.523 32.600 -0.424 0.000 1.708 60 M HN 0.158 nan 8.290 nan 0.000 0.468 61 P HA 0.409 nan 4.420 nan 0.000 0.278 61 P C -1.486 175.681 177.300 -0.221 0.000 1.238 61 P CA 0.022 63.118 63.100 -0.006 0.000 0.794 61 P CB 0.528 32.363 31.700 0.225 0.000 0.955 62 F N 0.362 120.326 119.950 0.023 0.000 2.608 62 F HA 0.315 4.842 4.527 0.000 0.000 0.309 62 F C 0.473 176.277 175.800 0.007 0.000 1.103 62 F CA -0.497 57.477 58.000 -0.042 0.000 0.954 62 F CB 1.669 40.624 39.000 -0.074 0.000 1.267 62 F HN 0.385 nan 8.300 nan 0.000 0.444 63 H N 1.248 120.427 119.070 0.182 0.000 2.492 63 H HA 0.869 5.425 4.556 -0.001 0.000 0.345 63 H C -1.359 174.002 175.328 0.055 0.000 1.136 63 H CA -1.025 55.081 56.048 0.096 0.000 1.202 63 H CB 1.742 31.580 29.762 0.126 0.000 1.524 63 H HN 0.563 nan 8.280 nan 0.000 0.506 64 V N 0.078 120.103 119.914 0.184 0.000 3.130 64 V HA 0.430 4.550 4.120 -0.000 0.000 0.310 64 V C -1.026 175.119 176.094 0.085 0.000 1.158 64 V CA -1.057 61.299 62.300 0.093 0.000 1.029 64 V CB 2.434 34.263 31.823 0.009 0.000 1.057 64 V HN 0.803 nan 8.190 nan 0.000 0.436 65 D N 1.575 122.008 120.400 0.056 0.000 2.408 65 D HA 0.549 5.189 4.640 -0.000 0.000 0.243 65 D C -0.874 175.431 176.300 0.009 0.000 1.075 65 D CA -0.052 53.968 54.000 0.033 0.000 0.832 65 D CB 2.250 43.073 40.800 0.038 0.000 1.162 65 D HN 0.573 nan 8.370 nan 0.000 0.515 66 V N 2.639 122.553 119.914 -0.001 0.000 2.472 66 V HA 0.163 4.282 4.120 -0.000 0.000 0.290 66 V C 0.840 176.930 176.094 -0.007 0.000 1.037 66 V CA -0.067 62.228 62.300 -0.008 0.000 0.908 66 V CB 1.889 33.703 31.823 -0.014 0.000 0.985 66 V HN 0.487 nan 8.190 nan 0.000 0.454 67 E N 2.451 122.647 120.200 -0.007 0.000 2.162 67 E HA 0.061 4.411 4.350 -0.000 0.000 0.193 67 E C 1.267 177.862 176.600 -0.007 0.000 0.953 67 E CA 0.715 57.111 56.400 -0.006 0.000 0.849 67 E CB 0.315 30.013 29.700 -0.004 0.000 0.810 67 E HN 0.830 nan 8.360 nan 0.000 0.470 68 S N 0.259 115.954 115.700 -0.009 0.000 2.611 68 S HA 0.080 4.550 4.470 -0.000 0.000 0.252 68 S C 1.047 175.641 174.600 -0.010 0.000 1.369 68 S CA 0.209 58.404 58.200 -0.009 0.000 0.975 68 S CB 1.187 64.381 63.200 -0.010 0.000 0.937 68 S HN 0.149 nan 8.310 nan 0.000 0.584 69 A N 0.387 123.201 122.820 -0.009 0.000 2.275 69 A HA 0.339 4.659 4.320 -0.000 0.000 0.212 69 A C 0.946 178.524 177.584 -0.011 0.000 1.201 69 A CA -0.406 51.625 52.037 -0.010 0.000 0.843 69 A CB -0.754 18.241 19.000 -0.008 0.000 0.873 69 A HN 0.876 nan 8.150 nan 0.000 0.492 70 I N 2.290 122.853 120.570 -0.012 0.000 3.089 70 I HA -0.037 4.133 4.170 -0.000 0.000 0.321 70 I C -1.971 174.137 176.117 -0.014 0.000 1.222 70 I CA -1.001 60.292 61.300 -0.012 0.000 1.452 70 I CB 0.840 38.832 38.000 -0.013 0.000 1.321 70 I HN 0.138 nan 8.210 nan 0.000 0.539 71 P HA 0.031 nan 4.420 nan 0.000 0.275 71 P C 0.931 178.221 177.300 -0.017 0.000 1.227 71 P CA -0.315 62.776 63.100 -0.014 0.000 0.781 71 P CB 1.155 32.848 31.700 -0.012 0.000 0.906 72 V N 3.073 122.974 119.914 -0.021 0.000 2.317 72 V HA -0.293 3.827 4.120 -0.000 0.000 0.251 72 V C 2.530 178.612 176.094 -0.019 0.000 1.065 72 V CA 2.477 64.762 62.300 -0.025 0.000 1.049 72 V CB -1.307 30.497 31.823 -0.033 0.000 0.651 72 V HN 0.741 nan 8.190 nan 0.000 0.450 73 E N 0.425 120.616 120.200 -0.015 0.000 2.171 73 E HA -0.318 4.032 4.350 -0.000 0.000 0.197 73 E C 2.138 178.733 176.600 -0.008 0.000 0.997 73 E CA 1.751 58.144 56.400 -0.010 0.000 0.810 73 E CB -0.232 29.463 29.700 -0.008 0.000 0.738 73 E HN 0.516 nan 8.360 nan 0.000 0.467 74 K N 0.994 121.389 120.400 -0.009 0.000 2.379 74 K HA 0.020 4.339 4.320 -0.000 0.000 0.194 74 K C 2.107 178.702 176.600 -0.008 0.000 1.031 74 K CA 0.640 56.923 56.287 -0.007 0.000 1.037 74 K CB 0.417 32.912 32.500 -0.007 0.000 0.824 74 K HN 0.205 nan 8.250 nan 0.000 0.516 75 V N 0.801 120.709 119.914 -0.011 0.000 2.515 75 V HA -0.049 4.070 4.120 -0.000 0.000 0.250 75 V C -1.316 174.773 176.094 -0.008 0.000 1.058 75 V CA 1.025 63.318 62.300 -0.012 0.000 1.064 75 V CB -0.759 31.053 31.823 -0.017 0.000 0.675 75 V HN 0.079 nan 8.190 nan 0.000 0.461 76 P HA -0.156 nan 4.420 nan 0.000 0.215 76 P C 1.755 179.058 177.300 0.005 0.000 1.153 76 P CA 1.998 65.100 63.100 0.004 0.000 0.853 76 P CB -0.018 31.688 31.700 0.010 0.000 0.788 77 E N -0.708 119.494 120.200 0.004 0.000 2.072 77 E HA -0.145 4.204 4.350 -0.000 0.000 0.191 77 E C 1.958 178.558 176.600 0.001 0.000 0.985 77 E CA 1.005 57.408 56.400 0.004 0.000 0.801 77 E CB -0.396 29.306 29.700 0.003 0.000 0.750 77 E HN 0.051 nan 8.360 nan 0.000 0.452 78 A N 0.766 123.584 122.820 -0.003 0.000 1.898 78 A HA -0.122 4.197 4.320 -0.000 0.000 0.216 78 A C 2.125 179.703 177.584 -0.008 0.000 1.181 78 A CA 0.870 52.904 52.037 -0.006 0.000 0.620 78 A CB -0.498 18.497 19.000 -0.009 0.000 0.819 78 A HN 0.236 nan 8.150 nan 0.000 0.442 79 L N -0.553 120.663 121.223 -0.011 0.000 2.109 79 L HA -0.168 4.172 4.340 -0.000 0.000 0.207 79 L C 2.185 179.050 176.870 -0.007 0.000 1.086 79 L CA 1.399 56.229 54.840 -0.017 0.000 0.760 79 L CB -0.608 41.435 42.059 -0.027 0.000 0.910 79 L HN 0.493 nan 8.230 nan 0.000 0.437 80 N N -0.230 118.471 118.700 0.002 0.000 2.364 80 N HA -0.154 4.586 4.740 -0.000 0.000 0.183 80 N C 1.805 177.322 175.510 0.011 0.000 1.022 80 N CA 0.565 53.623 53.050 0.012 0.000 0.883 80 N CB 0.018 38.516 38.487 0.019 0.000 0.965 80 N HN 0.289 nan 8.380 nan 0.000 0.438 81 R N 0.384 120.887 120.500 0.005 0.000 2.148 81 R HA 0.046 4.386 4.340 -0.000 0.000 0.223 81 R C 1.715 178.016 176.300 0.003 0.000 1.088 81 R CA 0.702 56.804 56.100 0.004 0.000 0.985 81 R CB 0.029 30.330 30.300 0.001 0.000 0.880 81 R HN 0.257 nan 8.270 nan 0.000 0.451 82 L N 0.218 121.440 121.223 -0.001 0.000 2.354 82 L HA 0.120 4.459 4.340 -0.000 0.000 0.212 82 L C 0.747 177.618 176.870 0.001 0.000 1.091 82 L CA -0.004 54.834 54.840 -0.004 0.000 0.828 82 L CB 0.046 42.098 42.059 -0.011 0.000 0.973 82 L HN 0.044 nan 8.230 nan 0.000 0.461 83 L N 0.955 122.182 121.223 0.006 0.000 2.464 83 L HA 0.188 4.528 4.340 -0.000 0.000 0.264 83 L C -1.787 175.105 176.870 0.036 0.000 1.199 83 L CA -1.701 53.151 54.840 0.019 0.000 0.818 83 L CB 0.027 42.099 42.059 0.022 0.000 1.102 83 L HN -0.120 nan 8.230 nan 0.000 0.473 84 P HA 0.035 nan 4.420 nan 0.000 0.274 84 P C -0.155 177.186 177.300 0.069 0.000 1.246 84 P CA -0.493 62.640 63.100 0.054 0.000 0.795 84 P CB 0.494 32.230 31.700 0.060 0.000 1.006 85 E N 0.803 121.031 120.200 0.046 0.000 2.265 85 E HA -0.210 4.140 4.350 -0.000 0.000 0.196 85 E C 0.326 176.978 176.600 0.087 0.000 0.996 85 E CA 1.290 57.721 56.400 0.052 0.000 0.832 85 E CB -0.610 29.108 29.700 0.029 0.000 0.756 85 E HN 0.399 nan 8.360 nan 0.000 0.491 86 D N 0.906 121.376 120.400 0.117 0.000 2.358 86 D HA 0.104 4.744 4.640 -0.000 0.000 0.224 86 D C 0.307 176.815 176.300 0.347 0.000 1.123 86 D CA -0.126 53.994 54.000 0.200 0.000 0.833 86 D CB 0.317 41.204 40.800 0.146 0.000 0.946 86 D HN 0.183 nan 8.370 nan 0.000 0.505 87 L N -0.220 121.164 121.223 0.269 0.000 2.588 87 L HA 0.411 4.751 4.340 -0.000 0.000 0.263 87 L C -1.903 175.058 176.870 0.151 0.000 0.935 87 L CA -0.324 54.668 54.840 0.254 0.000 0.891 87 L CB 1.957 44.149 42.059 0.222 0.000 1.318 87 L HN -0.213 nan 8.230 nan 0.000 0.409 88 K N 3.622 124.108 120.400 0.143 0.000 2.532 88 K HA 0.485 4.805 4.320 -0.000 0.000 0.265 88 K C -1.253 175.402 176.600 0.091 0.000 0.948 88 K CA -0.660 55.682 56.287 0.092 0.000 0.842 88 K CB 2.851 35.399 32.500 0.081 0.000 1.392 88 K HN 0.359 nan 8.250 nan 0.000 0.436 89 V N 2.131 122.081 119.914 0.059 0.000 2.461 89 V HA 0.113 4.233 4.120 -0.000 0.000 0.275 89 V C 1.093 177.221 176.094 0.057 0.000 1.047 89 V CA -0.360 61.975 62.300 0.058 0.000 0.955 89 V CB 1.091 32.931 31.823 0.027 0.000 0.988 89 V HN 0.652 nan 8.190 nan 0.000 0.471 90 V N 1.572 121.526 119.914 0.067 0.000 3.427 90 V HA 0.788 4.907 4.120 -0.000 0.000 0.305 90 V C 0.527 176.649 176.094 0.047 0.000 1.412 90 V CA 0.483 62.816 62.300 0.055 0.000 1.086 90 V CB 0.093 31.953 31.823 0.062 0.000 0.964 90 V HN 0.969 nan 8.190 nan 0.000 0.439 91 G N -0.709 108.118 108.800 0.045 0.000 2.596 91 G HA2 0.774 4.734 3.960 -0.000 0.000 0.296 91 G HA3 0.774 4.734 3.960 -0.000 0.000 0.296 91 G C -1.353 173.560 174.900 0.021 0.000 1.513 91 G CA 0.029 45.148 45.100 0.032 0.000 0.851 91 G HN 1.159 nan 8.290 nan 0.000 0.548 92 A N 1.106 123.925 122.820 -0.001 0.000 2.547 92 A HA 0.963 5.283 4.320 -0.000 0.000 0.297 92 A C -0.643 176.914 177.584 -0.044 0.000 1.056 92 A CA -0.659 51.366 52.037 -0.021 0.000 0.688 92 A CB 2.197 21.186 19.000 -0.018 0.000 1.282 92 A HN 1.258 nan 8.150 nan 0.000 0.400 93 R N 1.937 122.388 120.500 -0.081 0.000 2.566 93 R HA 0.359 4.699 4.340 -0.000 0.000 0.271 93 R C -1.368 174.840 176.300 -0.152 0.000 1.071 93 R CA -0.354 55.682 56.100 -0.107 0.000 0.915 93 R CB 1.620 31.847 30.300 -0.122 0.000 1.228 93 R HN 0.891 nan 8.270 nan 0.000 0.449 94 E N 2.920 123.044 120.200 -0.126 0.000 2.338 94 E HA 0.307 4.656 4.350 -0.000 0.000 0.272 94 E C -0.291 176.193 176.600 -0.193 0.000 1.029 94 E CA -0.477 55.841 56.400 -0.137 0.000 0.872 94 E CB 1.155 30.803 29.700 -0.087 0.000 1.015 94 E HN 0.429 nan 8.360 nan 0.000 0.417 95 V N 0.100 119.871 119.914 -0.239 0.000 3.105 95 V HA 0.803 4.923 4.120 -0.000 0.000 0.311 95 V C -0.301 175.712 176.094 -0.135 0.000 1.282 95 V CA -0.820 61.311 62.300 -0.282 0.000 1.065 95 V CB 0.863 32.272 31.823 -0.689 0.000 1.136 95 V HN 0.771 nan 8.190 nan 0.000 0.469 96 A N 1.303 124.091 122.820 -0.054 0.000 2.498 96 A HA 0.498 4.818 4.320 -0.000 0.000 0.239 96 A C -1.020 176.572 177.584 0.013 0.000 1.068 96 A CA -0.545 51.498 52.037 0.011 0.000 0.766 96 A CB -0.425 18.615 19.000 0.066 0.000 1.003 96 A HN 0.847 nan 8.150 nan 0.000 0.497 97 P HA -0.134 nan 4.420 nan 0.000 0.231 97 P C 0.231 177.524 177.300 -0.011 0.000 1.158 97 P CA 1.436 64.530 63.100 -0.010 0.000 0.763 97 P CB 0.264 31.960 31.700 -0.007 0.000 0.805 98 D N -1.583 118.824 120.400 0.013 0.000 2.369 98 D HA 0.016 4.656 4.640 -0.000 0.000 0.211 98 D C 0.078 176.389 176.300 0.019 0.000 1.077 98 D CA -0.675 53.332 54.000 0.012 0.000 0.842 98 D CB -0.422 40.392 40.800 0.023 0.000 0.947 98 D HN -0.034 nan 8.370 nan 0.000 0.509 99 F N 1.802 121.662 119.950 -0.150 0.000 2.538 99 F HA 0.179 4.706 4.527 0.000 0.000 0.371 99 F C 0.017 175.646 175.800 -0.286 0.000 1.087 99 F CA 0.173 58.070 58.000 -0.171 0.000 1.250 99 F CB 0.432 39.313 39.000 -0.197 0.000 1.110 99 F HN -0.048 nan 8.300 nan 0.000 0.570 100 H N 6.384 124.975 119.070 -0.798 0.000 2.708 100 H HA 0.387 4.943 4.556 0.000 0.000 0.320 100 H C 0.542 175.538 175.328 -0.554 0.000 0.991 100 H CA 0.082 55.841 56.048 -0.483 0.000 1.243 100 H CB 1.748 31.388 29.762 -0.204 0.000 1.446 100 H HN 0.891 nan 8.280 nan 0.000 0.502 101 A N 5.039 127.755 122.820 -0.172 0.000 1.958 101 A HA -0.219 4.101 4.320 -0.000 0.000 0.221 101 A C 2.360 180.086 177.584 0.236 0.000 1.178 101 A CA 1.903 53.977 52.037 0.062 0.000 0.642 101 A CB -0.234 18.877 19.000 0.184 0.000 0.816 101 A HN 0.733 nan 8.150 nan 0.000 0.453 102 R N -0.693 119.999 120.500 0.320 0.000 2.064 102 R HA 0.021 4.360 4.340 -0.000 0.000 0.221 102 R C 2.124 178.540 176.300 0.192 0.000 1.136 102 R CA 1.108 57.372 56.100 0.274 0.000 0.980 102 R CB -0.210 30.254 30.300 0.274 0.000 0.876 102 R HN 0.466 nan 8.270 nan 0.000 0.437 103 K N 0.265 120.769 120.400 0.173 0.000 2.097 103 K HA -0.098 4.222 4.320 -0.000 0.000 0.206 103 K C 0.982 177.573 176.600 -0.016 0.000 1.049 103 K CA 1.421 57.683 56.287 -0.042 0.000 0.933 103 K CB 0.061 32.413 32.500 -0.247 0.000 0.717 103 K HN 0.237 nan 8.250 nan 0.000 0.442 104 D N 0.507 120.899 120.400 -0.013 0.000 2.340 104 D HA 0.042 4.682 4.640 -0.000 0.000 0.220 104 D C 0.065 176.412 176.300 0.078 0.000 1.039 104 D CA 0.179 54.174 54.000 -0.008 0.000 0.866 104 D CB 0.090 40.790 40.800 -0.166 0.000 0.913 104 D HN 0.113 nan 8.370 nan 0.000 0.523 105 A N 0.677 123.505 122.820 0.014 0.000 2.450 105 A HA 0.191 4.510 4.320 -0.000 0.000 0.255 105 A C 1.362 178.808 177.584 -0.231 0.000 1.096 105 A CA -0.242 51.596 52.037 -0.332 0.000 0.778 105 A CB 0.261 19.085 19.000 -0.292 0.000 1.031 105 A HN 0.149 nan 8.150 nan 0.000 0.494 106 L N 2.062 123.081 121.223 -0.341 0.000 2.109 106 L HA 0.088 4.428 4.340 -0.000 0.000 0.207 106 L C 0.865 177.732 176.870 -0.004 0.000 1.086 106 L CA 0.757 55.503 54.840 -0.156 0.000 0.760 106 L CB -0.305 41.648 42.059 -0.177 0.000 0.910 106 L HN 0.934 nan 8.230 nan 0.000 0.437 107 W N -1.499 119.732 121.300 -0.115 0.000 2.982 107 W HA 0.548 5.208 4.660 -0.000 0.000 0.344 107 W C -1.571 174.925 176.519 -0.038 0.000 1.215 107 W CA -1.125 56.181 57.345 -0.065 0.000 1.182 107 W CB 1.184 30.620 29.460 -0.041 0.000 1.437 107 W HN -0.345 nan 8.180 nan 0.000 0.570 108 R N 0.960 121.790 120.500 0.550 0.000 2.744 108 R HA 0.749 5.089 4.340 -0.000 0.000 0.279 108 R C -0.783 175.757 176.300 0.400 0.000 0.977 108 R CA -0.488 55.849 56.100 0.396 0.000 0.906 108 R CB 2.206 32.772 30.300 0.444 0.000 1.197 108 R HN 0.630 nan 8.270 nan 0.000 0.463 109 A N 2.065 124.850 122.820 -0.058 0.000 2.355 109 A HA 0.756 5.076 4.320 -0.000 0.000 0.317 109 A C -1.607 175.603 177.584 -0.623 0.000 1.094 109 A CA -0.527 51.362 52.037 -0.247 0.000 0.764 109 A CB 0.828 19.763 19.000 -0.109 0.000 1.230 109 A HN 0.637 nan 8.150 nan 0.000 0.448 110 Y N 0.066 120.076 120.300 -0.483 0.000 2.536 110 Y HA 0.732 5.282 4.550 -0.000 0.000 0.347 110 Y C 0.266 176.086 175.900 -0.133 0.000 1.000 110 Y CA -0.445 57.475 58.100 -0.300 0.000 1.051 110 Y CB 2.462 40.735 38.460 -0.312 0.000 1.259 110 Y HN 0.823 nan 8.280 nan 0.000 0.468 111 R N 1.784 122.426 120.500 0.237 0.000 2.621 111 R HA 0.484 4.824 4.340 -0.000 0.000 0.284 111 R C -2.407 174.131 176.300 0.396 0.000 0.998 111 R CA -0.702 55.556 56.100 0.264 0.000 0.895 111 R CB 1.334 31.740 30.300 0.176 0.000 1.195 111 R HN 0.744 nan 8.270 nan 0.000 0.450 112 Y N 2.717 123.164 120.300 0.244 0.000 2.376 112 Y HA 0.509 5.060 4.550 0.000 0.000 0.340 112 Y C -0.789 175.224 175.900 0.189 0.000 0.965 112 Y CA -0.738 57.511 58.100 0.247 0.000 1.078 112 Y CB 1.624 40.205 38.460 0.201 0.000 1.193 112 Y HN 0.496 nan 8.280 nan 0.000 0.452 113 R N 6.465 126.881 120.500 -0.140 0.000 2.338 113 R HA 0.602 4.941 4.340 -0.000 0.000 0.317 113 R C -1.415 174.894 176.300 0.014 0.000 0.968 113 R CA -0.564 55.535 56.100 -0.003 0.000 0.849 113 R CB 1.330 31.650 30.300 0.034 0.000 1.128 113 R HN 0.654 nan 8.270 nan 0.000 0.448 114 I N 3.792 124.443 120.570 0.135 0.000 2.474 114 I HA 0.315 4.485 4.170 -0.000 0.000 0.294 114 I C -1.074 175.125 176.117 0.136 0.000 1.005 114 I CA -1.065 60.337 61.300 0.170 0.000 1.113 114 I CB 1.987 40.105 38.000 0.196 0.000 1.289 114 I HN 0.289 nan 8.210 nan 0.000 0.436 115 L N 7.928 129.251 121.223 0.168 0.000 2.342 115 L HA 0.524 4.864 4.340 -0.000 0.000 0.276 115 L C -0.945 176.053 176.870 0.212 0.000 0.997 115 L CA -0.424 54.518 54.840 0.169 0.000 0.838 115 L CB 1.576 43.743 42.059 0.180 0.000 1.224 115 L HN 0.280 nan 8.230 nan 0.000 0.416 116 V N 6.536 126.541 119.914 0.152 0.000 2.383 116 V HA 0.722 4.842 4.120 -0.000 0.000 0.275 116 V C -0.021 176.173 176.094 0.167 0.000 1.036 116 V CA -0.375 62.009 62.300 0.140 0.000 0.889 116 V CB 0.852 32.719 31.823 0.074 0.000 0.985 116 V HN 0.916 nan 8.190 nan 0.000 0.459 117 R N 3.651 124.302 120.500 0.251 0.000 2.709 117 R HA 0.432 4.772 4.340 -0.000 0.000 0.270 117 R C -2.937 173.541 176.300 0.298 0.000 1.038 117 R CA -1.481 54.752 56.100 0.221 0.000 0.872 117 R CB 0.935 31.342 30.300 0.179 0.000 1.259 117 R HN 0.249 nan 8.270 nan 0.000 0.473 118 P HA -0.106 nan 4.420 nan 0.000 0.216 118 P C -0.548 176.648 177.300 -0.173 0.000 1.150 118 P CA 1.383 64.451 63.100 -0.055 0.000 0.837 118 P CB 0.037 31.649 31.700 -0.147 0.000 0.786 119 H N -2.881 116.271 119.070 0.137 0.000 2.797 119 H HA 0.355 4.910 4.556 -0.000 0.000 0.372 119 H C -2.317 172.491 175.328 -0.868 0.000 1.168 119 H CA -2.489 53.460 56.048 -0.166 0.000 1.163 119 H CB 0.903 30.582 29.762 -0.138 0.000 1.778 119 H HN -0.143 nan 8.280 nan 0.000 0.551 120 P HA -0.038 nan 4.420 nan 0.000 0.270 120 P C -0.470 176.430 177.300 -0.666 0.000 1.227 120 P CA -0.093 62.074 63.100 -1.554 0.000 0.788 120 P CB 0.764 31.815 31.700 -1.082 0.000 0.926 121 S N 1.349 116.776 115.700 -0.455 0.000 2.667 121 S HA 0.404 4.874 4.470 -0.000 0.000 0.304 121 S C -1.724 172.772 174.600 -0.174 0.000 1.135 121 S CA -1.834 56.229 58.200 -0.229 0.000 1.125 121 S CB 0.350 63.474 63.200 -0.125 0.000 0.996 121 S HN 0.148 nan 8.310 nan 0.000 0.474 122 P HA -0.064 nan 4.420 nan 0.000 0.218 122 P C 1.322 178.559 177.300 -0.106 0.000 1.148 122 P CA 0.931 63.949 63.100 -0.138 0.000 0.822 122 P CB 0.104 31.738 31.700 -0.111 0.000 0.784 123 L N -1.720 119.458 121.223 -0.075 0.000 2.156 123 L HA -0.051 4.289 4.340 -0.000 0.000 0.208 123 L C 1.942 178.798 176.870 -0.024 0.000 1.095 123 L CA 1.059 55.874 54.840 -0.041 0.000 0.770 123 L CB -0.478 41.565 42.059 -0.028 0.000 0.914 123 L HN -0.074 nan 8.230 nan 0.000 0.439 124 L N -0.286 120.921 121.223 -0.027 0.000 2.818 124 L HA 0.137 4.477 4.340 -0.000 0.000 0.243 124 L C 2.133 179.012 176.870 0.015 0.000 1.185 124 L CA -0.166 54.685 54.840 0.020 0.000 0.988 124 L CB -0.146 41.940 42.059 0.045 0.000 1.292 124 L HN 0.250 nan 8.230 nan 0.000 0.519 125 R N -0.910 119.526 120.500 -0.107 0.000 2.200 125 R HA -0.154 4.185 4.340 -0.000 0.000 0.234 125 R C 0.729 176.842 176.300 -0.311 0.000 1.127 125 R CA 1.305 57.263 56.100 -0.237 0.000 0.989 125 R CB -0.380 29.676 30.300 -0.407 0.000 0.869 125 R HN 0.404 nan 8.270 nan 0.000 0.459 126 H N -0.347 118.747 119.070 0.041 0.000 2.512 126 H HA 0.355 4.911 4.556 -0.001 0.000 0.276 126 H C 0.691 176.184 175.328 0.276 0.000 1.126 126 H CA -0.212 55.904 56.048 0.113 0.000 1.060 126 H CB 0.753 30.576 29.762 0.102 0.000 1.646 126 H HN 0.199 nan 8.280 nan 0.000 0.571 127 R N -0.467 120.244 120.500 0.352 0.000 2.568 127 R HA 0.465 4.805 4.340 -0.000 0.000 0.254 127 R C 0.238 176.739 176.300 0.335 0.000 0.925 127 R CA 0.169 56.468 56.100 0.331 0.000 1.025 127 R CB 1.538 31.966 30.300 0.214 0.000 1.428 127 R HN 0.100 nan 8.270 nan 0.000 0.573 128 A N 0.929 123.929 122.820 0.300 0.000 2.572 128 A HA 0.506 4.826 4.320 -0.000 0.000 0.295 128 A C -1.310 176.413 177.584 0.231 0.000 1.072 128 A CA -0.614 51.533 52.037 0.184 0.000 0.691 128 A CB 1.463 20.557 19.000 0.157 0.000 1.291 128 A HN 0.104 nan 8.150 nan 0.000 0.404 129 L N 2.075 123.368 121.223 0.115 0.000 2.315 129 L HA 0.267 4.607 4.340 -0.000 0.000 0.283 129 L C -0.720 176.333 176.870 0.305 0.000 1.089 129 L CA -0.331 54.638 54.840 0.215 0.000 0.833 129 L CB 0.408 42.610 42.059 0.239 0.000 1.170 129 L HN 0.895 nan 8.230 nan 0.000 0.442 130 W N 7.331 128.733 121.300 0.170 0.000 2.304 130 W HA 0.432 5.092 4.660 0.000 0.000 0.313 130 W C -1.350 175.225 176.519 0.094 0.000 1.323 130 W CA -0.507 56.905 57.345 0.112 0.000 1.223 130 W CB 0.731 30.247 29.460 0.094 0.000 1.237 130 W HN 0.140 nan 8.180 nan 0.000 0.535 131 V N 9.076 128.883 119.914 -0.179 0.000 2.531 131 V HA 0.313 4.433 4.120 -0.000 0.000 0.301 131 V C 0.833 176.705 176.094 -0.371 0.000 1.034 131 V CA -0.783 61.297 62.300 -0.367 0.000 0.865 131 V CB 1.431 33.194 31.823 -0.099 0.000 0.995 131 V HN 0.760 nan 8.190 nan 0.000 0.424 132 R N 3.352 123.548 120.500 -0.507 0.000 2.075 132 R HA 0.229 4.569 4.340 -0.000 0.000 0.220 132 R C 0.854 177.091 176.300 -0.104 0.000 1.118 132 R CA 0.157 56.128 56.100 -0.214 0.000 0.986 132 R CB 0.247 30.400 30.300 -0.246 0.000 0.884 132 R HN 0.611 nan 8.270 nan 0.000 0.439 133 R N 1.716 122.139 120.500 -0.128 0.000 2.590 133 R HA 0.126 4.466 4.340 -0.000 0.000 0.274 133 R C -2.272 174.002 176.300 -0.044 0.000 1.061 133 R CA -1.513 54.544 56.100 -0.071 0.000 1.081 133 R CB 0.318 30.574 30.300 -0.073 0.000 0.984 133 R HN 0.205 nan 8.270 nan 0.000 0.448 134 P HA -0.018 nan 4.420 nan 0.000 0.269 134 P C -0.964 176.330 177.300 -0.010 0.000 1.215 134 P CA -0.213 62.883 63.100 -0.008 0.000 0.780 134 P CB 0.511 32.209 31.700 -0.003 0.000 0.898 135 L N 2.631 123.853 121.223 -0.001 0.000 2.282 135 L HA 0.223 4.563 4.340 -0.000 0.000 0.288 135 L C 0.445 177.315 176.870 0.001 0.000 1.033 135 L CA -0.282 54.557 54.840 -0.000 0.000 0.807 135 L CB 0.465 42.529 42.059 0.008 0.000 1.209 135 L HN 0.328 nan 8.230 nan 0.000 0.423 136 D N 3.659 124.059 120.400 -0.001 0.000 2.441 136 D HA -0.035 4.604 4.640 -0.000 0.000 0.243 136 D C 1.140 177.441 176.300 0.002 0.000 1.257 136 D CA -0.201 53.799 54.000 0.000 0.000 1.027 136 D CB 0.541 41.341 40.800 -0.000 0.000 1.084 136 D HN 0.252 nan 8.370 nan 0.000 0.514 137 L N 3.085 124.309 121.223 0.002 0.000 2.187 137 L HA -0.121 4.218 4.340 -0.000 0.000 0.213 137 L C 2.121 178.990 176.870 -0.001 0.000 1.100 137 L CA 1.264 56.105 54.840 0.001 0.000 0.765 137 L CB -0.911 41.148 42.059 0.001 0.000 0.904 137 L HN 0.532 nan 8.230 nan 0.000 0.437 138 E N -0.444 119.756 120.200 -0.000 0.000 2.047 138 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 138 E C 2.243 178.844 176.600 0.002 0.000 0.987 138 E CA 1.156 57.556 56.400 -0.000 0.000 0.799 138 E CB 0.074 29.774 29.700 0.000 0.000 0.752 138 E HN 0.395 nan 8.360 nan 0.000 0.449 139 A N 0.957 123.779 122.820 0.004 0.000 1.902 139 A HA -0.192 4.127 4.320 -0.000 0.000 0.217 139 A C 2.231 179.820 177.584 0.009 0.000 1.181 139 A CA 1.777 53.818 52.037 0.007 0.000 0.623 139 A CB -0.567 18.437 19.000 0.006 0.000 0.818 139 A HN 0.322 nan 8.150 nan 0.000 0.443 140 M N -1.042 118.562 119.600 0.007 0.000 2.108 140 M HA -0.158 4.321 4.480 -0.000 0.000 0.261 140 M C 2.064 178.367 176.300 0.004 0.000 1.066 140 M CA 1.490 56.794 55.300 0.008 0.000 1.107 140 M CB -0.411 32.192 32.600 0.005 0.000 1.356 140 M HN 0.305 nan 8.290 nan 0.000 0.406 141 E N 0.375 120.574 120.200 -0.001 0.000 2.150 141 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 141 E C 1.748 178.351 176.600 0.004 0.000 0.985 141 E CA 1.077 57.474 56.400 -0.005 0.000 0.814 141 E CB -0.113 29.581 29.700 -0.009 0.000 0.752 141 E HN 0.553 nan 8.360 nan 0.000 0.466 142 E N 0.175 120.380 120.200 0.008 0.000 2.031 142 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 142 E C 1.964 178.576 176.600 0.021 0.000 0.994 142 E CA 1.118 57.526 56.400 0.013 0.000 0.800 142 E CB -0.036 29.672 29.700 0.013 0.000 0.752 142 E HN 0.185 nan 8.360 nan 0.000 0.447 143 A N 0.847 123.681 122.820 0.023 0.000 1.902 143 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 143 A C 2.100 179.705 177.584 0.035 0.000 1.181 143 A CA 1.072 53.129 52.037 0.034 0.000 0.623 143 A CB -0.654 18.369 19.000 0.038 0.000 0.818 143 A HN 0.330 nan 8.150 nan 0.000 0.443 144 L N -0.121 121.118 121.223 0.028 0.000 2.043 144 L HA -0.135 4.205 4.340 -0.000 0.000 0.212 144 L C 2.710 179.605 176.870 0.041 0.000 1.075 144 L CA 2.217 57.075 54.840 0.031 0.000 0.752 144 L CB -1.165 40.892 42.059 -0.004 0.000 0.891 144 L HN 0.368 nan 8.230 nan 0.000 0.432 145 S N -1.103 114.616 115.700 0.033 0.000 2.399 145 S HA -0.089 4.380 4.470 -0.000 0.000 0.231 145 S C 1.907 176.543 174.600 0.061 0.000 1.022 145 S CA 0.799 59.024 58.200 0.042 0.000 0.983 145 S CB -0.148 63.070 63.200 0.030 0.000 0.803 145 S HN 0.413 nan 8.310 nan 0.000 0.480 146 L N 0.421 121.674 121.223 0.050 0.000 2.291 146 L HA -0.015 4.325 4.340 -0.000 0.000 0.214 146 L C 1.777 178.650 176.870 0.006 0.000 1.120 146 L CA 0.338 55.207 54.840 0.047 0.000 0.799 146 L CB -0.270 41.810 42.059 0.035 0.000 0.925 146 L HN 0.288 nan 8.230 nan 0.000 0.446 147 L N -0.463 120.775 121.223 0.024 0.000 2.341 147 L HA 0.094 4.433 4.340 -0.000 0.000 0.214 147 L C 1.057 178.048 176.870 0.202 0.000 1.115 147 L CA 0.844 55.705 54.840 0.035 0.000 0.820 147 L CB -0.410 41.695 42.059 0.076 0.000 0.944 147 L HN 0.092 nan 8.230 nan 0.000 0.452 148 L N -0.727 120.616 121.223 0.200 0.000 2.461 148 L HA 0.408 4.748 4.340 -0.000 0.000 0.272 148 L C 1.003 178.079 176.870 0.344 0.000 1.197 148 L CA 0.749 55.726 54.840 0.229 0.000 0.836 148 L CB -0.034 42.107 42.059 0.136 0.000 1.105 148 L HN 0.398 nan 8.230 nan 0.000 0.477 149 G N 2.655 111.625 108.800 0.283 0.000 2.610 149 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.304 149 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.304 149 G C -0.662 174.387 174.900 0.250 0.000 1.309 149 G CA -0.783 44.438 45.100 0.201 0.000 0.906 149 G HN 0.585 nan 8.290 nan 0.000 0.521 150 R N 0.704 121.190 120.500 -0.024 0.000 2.267 150 R HA 0.594 4.934 4.340 -0.000 0.000 0.319 150 R C -0.205 175.890 176.300 -0.342 0.000 1.067 150 R CA 0.015 56.092 56.100 -0.039 0.000 0.936 150 R CB 0.291 30.547 30.300 -0.074 0.000 1.006 150 R HN 0.686 nan 8.270 nan 0.000 0.452 151 H N -0.107 118.903 119.070 -0.101 0.000 2.960 151 H HA 0.167 4.723 4.556 -0.000 0.000 0.323 151 H C -0.871 174.261 175.328 -0.326 0.000 1.326 151 H CA -0.910 54.913 56.048 -0.375 0.000 1.124 151 H CB 0.946 30.215 29.762 -0.822 0.000 1.853 151 H HN 0.350 nan 8.280 nan 0.000 0.536 152 N N 1.588 120.216 118.700 -0.120 0.000 2.558 152 N HA 0.058 4.798 4.740 -0.000 0.000 0.233 152 N C -0.662 174.805 175.510 -0.071 0.000 1.038 152 N CA -0.084 52.949 53.050 -0.028 0.000 0.934 152 N CB -0.112 38.365 38.487 -0.016 0.000 1.175 152 N HN 0.464 nan 8.380 nan 0.000 0.512 153 F N 2.328 122.358 119.950 0.133 0.000 2.769 153 F HA 0.170 4.697 4.527 -0.000 0.000 0.304 153 F C 1.878 177.765 175.800 0.145 0.000 1.158 153 F CA -0.071 58.047 58.000 0.197 0.000 1.398 153 F CB 0.114 39.220 39.000 0.176 0.000 1.094 153 F HN 0.416 nan 8.300 nan 0.000 0.553 154 L N -0.226 121.104 121.223 0.179 0.000 2.261 154 L HA -0.182 4.158 4.340 -0.000 0.000 0.216 154 L C 2.588 179.469 176.870 0.019 0.000 1.114 154 L CA 1.152 56.049 54.840 0.096 0.000 0.777 154 L CB -0.890 41.197 42.059 0.048 0.000 0.910 154 L HN 0.338 nan 8.230 nan 0.000 0.440 155 G N -0.884 107.870 108.800 -0.077 0.000 2.471 155 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.219 155 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.219 155 G C 1.123 175.809 174.900 -0.357 0.000 1.125 155 G CA 0.223 45.164 45.100 -0.265 0.000 0.775 155 G HN 0.302 nan 8.290 nan 0.000 0.548 156 F N 1.075 121.044 119.950 0.032 0.000 2.749 156 F HA 0.540 5.067 4.527 -0.000 0.000 0.300 156 F C 1.723 177.515 175.800 -0.013 0.000 1.103 156 F CA -0.588 57.416 58.000 0.008 0.000 1.342 156 F CB 0.184 39.204 39.000 0.033 0.000 1.098 156 F HN 0.153 nan 8.300 nan 0.000 0.586 157 A N 0.697 123.601 122.820 0.140 0.000 2.259 157 A HA 0.539 4.859 4.320 -0.000 0.000 0.278 157 A C -0.041 177.564 177.584 0.034 0.000 1.107 157 A CA -0.379 51.706 52.037 0.081 0.000 0.828 157 A CB 0.518 19.568 19.000 0.082 0.000 1.111 157 A HN 0.181 nan 8.150 nan 0.000 0.498 158 K N 0.325 120.739 120.400 0.023 0.000 2.637 158 K HA 0.347 4.666 4.320 -0.000 0.000 0.248 158 K C -1.120 175.487 176.600 0.013 0.000 0.971 158 K CA -0.200 56.094 56.287 0.011 0.000 0.858 158 K CB 0.592 33.095 32.500 0.005 0.000 1.170 158 K HN 0.800 nan 8.250 nan 0.000 0.443 159 E N 1.076 121.283 120.200 0.011 0.000 2.271 159 E HA -0.249 4.101 4.350 -0.000 0.000 0.223 159 E C -0.886 175.724 176.600 0.017 0.000 1.223 159 E CA 0.756 57.163 56.400 0.012 0.000 0.704 159 E CB -0.646 29.060 29.700 0.011 0.000 1.194 159 E HN 0.523 nan 8.360 nan 0.000 0.375 160 E N 0.176 120.388 120.200 0.021 0.000 2.212 160 E HA 0.393 4.743 4.350 -0.000 0.000 0.268 160 E C 0.520 177.134 176.600 0.024 0.000 0.902 160 E CA -0.053 56.363 56.400 0.027 0.000 0.779 160 E CB 1.321 31.044 29.700 0.038 0.000 1.172 160 E HN 0.121 nan 8.360 nan 0.000 0.409 161 T N 0.494 115.062 114.554 0.023 0.000 3.040 161 T HA 0.394 4.744 4.350 -0.000 0.000 0.266 161 T C 0.739 175.452 174.700 0.021 0.000 1.005 161 T CA -0.376 61.735 62.100 0.019 0.000 0.906 161 T CB 0.080 68.957 68.868 0.015 0.000 1.082 161 T HN 0.244 nan 8.240 nan 0.000 0.531 162 R N 1.993 122.508 120.500 0.026 0.000 2.652 162 R HA 0.483 4.823 4.340 -0.000 0.000 0.271 162 R C -2.489 173.829 176.300 0.030 0.000 1.129 162 R CA -1.679 54.437 56.100 0.026 0.000 1.200 162 R CB -0.082 30.236 30.300 0.030 0.000 1.146 162 R HN 0.143 nan 8.270 nan 0.000 0.581 163 P HA 0.061 nan 4.420 nan 0.000 0.267 163 P C 0.007 177.337 177.300 0.050 0.000 1.205 163 P CA 0.120 63.239 63.100 0.031 0.000 0.765 163 P CB 0.925 32.639 31.700 0.024 0.000 0.828 164 G N 2.190 111.024 108.800 0.058 0.000 2.598 164 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.215 164 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.215 164 G C 0.134 175.117 174.900 0.139 0.000 1.131 164 G CA 0.098 45.255 45.100 0.094 0.000 0.785 164 G HN 0.470 nan 8.290 nan 0.000 0.539 165 E N 0.945 121.206 120.200 0.102 0.000 2.324 165 E HA 0.484 4.834 4.350 -0.000 0.000 0.271 165 E C 0.459 177.149 176.600 0.151 0.000 1.028 165 E CA 0.308 56.780 56.400 0.119 0.000 0.890 165 E CB 0.738 30.473 29.700 0.059 0.000 1.004 165 E HN 0.093 nan 8.360 nan 0.000 0.431 166 R N 1.932 122.593 120.500 0.268 0.000 2.781 166 R HA 0.413 4.753 4.340 -0.000 0.000 0.269 166 R C -0.894 175.568 176.300 0.270 0.000 1.025 166 R CA -0.885 55.327 56.100 0.187 0.000 0.914 166 R CB 1.749 32.085 30.300 0.060 0.000 1.236 166 R HN 0.571 nan 8.270 nan 0.000 0.465 167 E N 1.532 121.784 120.200 0.087 0.000 2.182 167 E HA 0.268 4.618 4.350 -0.000 0.000 0.258 167 E C -0.991 175.603 176.600 -0.010 0.000 0.879 167 E CA -0.414 56.048 56.400 0.104 0.000 0.754 167 E CB 1.232 30.956 29.700 0.041 0.000 1.162 167 E HN 0.323 nan 8.360 nan 0.000 0.419 168 L N 7.068 128.341 121.223 0.083 0.000 2.283 168 L HA 0.201 4.540 4.340 -0.000 0.000 0.287 168 L C 0.659 177.555 176.870 0.044 0.000 1.073 168 L CA -0.027 54.805 54.840 -0.013 0.000 0.822 168 L CB 0.606 42.718 42.059 0.087 0.000 1.186 168 L HN 0.852 nan 8.230 nan 0.000 0.436 169 L N 3.354 124.568 121.223 -0.016 0.000 2.095 169 L HA 0.083 4.423 4.340 -0.000 0.000 0.204 169 L C 0.594 177.462 176.870 -0.004 0.000 1.080 169 L CA 0.909 55.734 54.840 -0.024 0.000 0.759 169 L CB 0.012 42.013 42.059 -0.097 0.000 0.914 169 L HN 0.611 nan 8.230 nan 0.000 0.439 170 E N -0.924 119.289 120.200 0.023 0.000 2.340 170 E HA 0.678 5.028 4.350 -0.000 0.000 0.273 170 E C -1.154 175.497 176.600 0.085 0.000 0.891 170 E CA -0.554 55.880 56.400 0.056 0.000 0.757 170 E CB 2.597 32.363 29.700 0.110 0.000 1.231 170 E HN 0.020 nan 8.360 nan 0.000 0.439 171 A N 2.952 125.792 122.820 0.033 0.000 2.686 171 A HA 0.369 4.689 4.320 -0.000 0.000 0.299 171 A C -0.917 176.595 177.584 -0.121 0.000 1.151 171 A CA -0.782 51.211 52.037 -0.075 0.000 0.851 171 A CB 0.366 19.415 19.000 0.080 0.000 1.448 171 A HN 0.620 nan 8.150 nan 0.000 0.404 172 R N 1.067 121.462 120.500 -0.175 0.000 2.795 172 R HA 0.889 5.229 4.340 -0.000 0.000 0.275 172 R C -1.293 174.917 176.300 -0.150 0.000 0.981 172 R CA -0.848 55.176 56.100 -0.126 0.000 0.917 172 R CB 1.763 32.012 30.300 -0.084 0.000 1.202 172 R HN 0.449 nan 8.270 nan 0.000 0.469 173 L N 0.796 121.959 121.223 -0.101 0.000 2.331 173 L HA 0.433 4.773 4.340 -0.000 0.000 0.275 173 L C -0.921 175.913 176.870 -0.060 0.000 1.022 173 L CA -0.291 54.504 54.840 -0.075 0.000 0.812 173 L CB 1.792 43.821 42.059 -0.050 0.000 1.257 173 L HN 0.739 nan 8.230 nan 0.000 0.435 174 Q N 3.678 123.451 119.800 -0.044 0.000 2.263 174 Q HA 0.424 4.763 4.340 -0.000 0.000 0.266 174 Q C -2.126 173.860 176.000 -0.023 0.000 1.002 174 Q CA -0.494 55.283 55.803 -0.044 0.000 0.790 174 Q CB 2.480 31.181 28.738 -0.061 0.000 1.272 174 Q HN 0.598 nan 8.270 nan 0.000 0.435 175 V N 2.583 122.485 119.914 -0.019 0.000 2.513 175 V HA 0.974 5.094 4.120 -0.000 0.000 0.299 175 V C -1.409 174.679 176.094 -0.009 0.000 1.035 175 V CA -0.143 62.153 62.300 -0.006 0.000 0.889 175 V CB 1.571 33.393 31.823 -0.002 0.000 0.988 175 V HN 0.829 nan 8.190 nan 0.000 0.440 176 A N 4.594 127.412 122.820 -0.003 0.000 2.427 176 A HA 0.737 5.056 4.320 -0.000 0.000 0.298 176 A C -0.849 176.737 177.584 0.004 0.000 1.036 176 A CA -0.662 51.372 52.037 -0.005 0.000 0.701 176 A CB 1.631 20.623 19.000 -0.012 0.000 1.250 176 A HN 0.900 nan 8.150 nan 0.000 0.412 177 E N 1.158 121.360 120.200 0.003 0.000 2.259 177 E HA 0.530 4.880 4.350 -0.000 0.000 0.281 177 E C 0.522 177.126 176.600 0.007 0.000 1.037 177 E CA 0.882 57.287 56.400 0.009 0.000 0.854 177 E CB 0.996 30.701 29.700 0.008 0.000 1.051 177 E HN 0.896 nan 8.360 nan 0.000 0.409 178 G N 2.664 111.472 108.800 0.013 0.000 3.042 178 G HA2 0.190 4.150 3.960 -0.000 0.000 0.278 178 G HA3 0.190 4.150 3.960 -0.000 0.000 0.278 178 G C 0.221 175.129 174.900 0.013 0.000 1.371 178 G CA -0.078 45.028 45.100 0.009 0.000 1.009 178 G HN 0.645 nan 8.290 nan 0.000 0.523 179 E N -1.149 119.056 120.200 0.009 0.000 2.107 179 E HA 0.055 4.405 4.350 -0.000 0.000 0.191 179 E C 2.056 178.664 176.600 0.013 0.000 0.982 179 E CA 1.522 57.928 56.400 0.009 0.000 0.809 179 E CB -0.116 29.586 29.700 0.003 0.000 0.756 179 E HN 0.394 nan 8.360 nan 0.000 0.459 180 A N 0.448 123.277 122.820 0.015 0.000 2.208 180 A HA 0.456 4.776 4.320 -0.000 0.000 0.209 180 A C 1.117 178.723 177.584 0.036 0.000 1.161 180 A CA 0.767 52.815 52.037 0.019 0.000 0.782 180 A CB -0.163 18.848 19.000 0.018 0.000 0.816 180 A HN 0.547 nan 8.150 nan 0.000 0.477 181 G N -1.614 107.209 108.800 0.040 0.000 2.302 181 G HA2 0.292 4.252 3.960 -0.000 0.000 0.264 181 G HA3 0.292 4.252 3.960 -0.000 0.000 0.264 181 G C -1.205 173.724 174.900 0.049 0.000 1.335 181 G CA -0.347 44.785 45.100 0.054 0.000 0.982 181 G HN 0.805 nan 8.290 nan 0.000 0.473 182 L N 1.452 122.709 121.223 0.058 0.000 2.281 182 L HA 0.606 4.945 4.340 -0.000 0.000 0.285 182 L C -0.004 176.898 176.870 0.053 0.000 1.074 182 L CA -0.439 54.429 54.840 0.046 0.000 0.817 182 L CB 0.811 42.896 42.059 0.043 0.000 1.168 182 L HN 0.446 nan 8.230 nan 0.000 0.434 183 E N 5.155 125.378 120.200 0.038 0.000 2.130 183 E HA 0.277 4.627 4.350 -0.000 0.000 0.284 183 E C -1.036 175.585 176.600 0.035 0.000 1.018 183 E CA -0.298 56.125 56.400 0.039 0.000 0.817 183 E CB 1.770 31.482 29.700 0.019 0.000 1.078 183 E HN 0.376 nan 8.360 nan 0.000 0.396 184 V N 5.097 125.043 119.914 0.054 0.000 2.357 184 V HA 0.335 4.455 4.120 -0.000 0.000 0.284 184 V C 0.216 176.353 176.094 0.072 0.000 1.018 184 V CA -0.706 61.626 62.300 0.052 0.000 0.841 184 V CB 1.218 33.078 31.823 0.060 0.000 0.991 184 V HN 0.429 nan 8.190 nan 0.000 0.437 185 R N 5.274 125.801 120.500 0.045 0.000 2.445 185 R HA 0.680 5.020 4.340 -0.000 0.000 0.308 185 R C -1.297 175.026 176.300 0.038 0.000 0.961 185 R CA -0.714 55.421 56.100 0.058 0.000 0.862 185 R CB 2.271 32.583 30.300 0.019 0.000 1.144 185 R HN 0.540 nan 8.270 nan 0.000 0.447 186 L N 3.516 124.781 121.223 0.071 0.000 2.296 186 L HA 0.432 4.772 4.340 -0.000 0.000 0.286 186 L C -0.892 175.878 176.870 -0.167 0.000 1.023 186 L CA -0.938 53.842 54.840 -0.099 0.000 0.812 186 L CB 1.030 43.072 42.059 -0.028 0.000 1.223 186 L HN 0.536 nan 8.230 nan 0.000 0.421 187 Y N 3.769 123.768 120.300 -0.500 0.000 2.393 187 Y HA 0.666 5.216 4.550 -0.001 0.000 0.341 187 Y C -1.338 174.190 175.900 -0.621 0.000 0.988 187 Y CA -0.830 57.046 58.100 -0.373 0.000 1.078 187 Y CB 1.404 39.742 38.460 -0.204 0.000 1.203 187 Y HN 0.307 nan 8.280 nan 0.000 0.453 188 F N 4.873 124.517 119.950 -0.509 0.000 2.578 188 F HA 0.639 5.166 4.527 -0.001 0.000 0.311 188 F C -0.577 174.970 175.800 -0.421 0.000 1.094 188 F CA -0.922 56.893 58.000 -0.308 0.000 0.923 188 F CB 2.227 41.114 39.000 -0.188 0.000 1.230 188 F HN 0.382 nan 8.300 nan 0.000 0.450 189 R N 1.303 121.836 120.500 0.056 0.000 2.522 189 R HA 0.771 5.111 4.340 -0.000 0.000 0.283 189 R C -1.190 175.149 176.300 0.065 0.000 1.074 189 R CA -0.591 55.525 56.100 0.026 0.000 0.925 189 R CB 2.045 32.191 30.300 -0.256 0.000 1.205 189 R HN 0.962 nan 8.270 nan 0.000 0.436 190 G N 1.792 110.609 108.800 0.029 0.000 2.684 190 G HA2 0.139 4.098 3.960 -0.000 0.000 0.290 190 G HA3 0.139 4.098 3.960 -0.000 0.000 0.290 190 G C -0.469 174.315 174.900 -0.194 0.000 1.425 190 G CA -0.635 44.294 45.100 -0.285 0.000 0.822 190 G HN 0.580 nan 8.290 nan 0.000 0.482 191 K N -0.646 119.663 120.400 -0.152 0.000 2.063 191 K HA 0.013 4.333 4.320 -0.000 0.000 0.208 191 K C 1.047 177.595 176.600 -0.088 0.000 1.048 191 K CA 1.977 58.246 56.287 -0.030 0.000 0.928 191 K CB -0.127 32.358 32.500 -0.025 0.000 0.713 191 K HN 0.765 nan 8.250 nan 0.000 0.442 192 S N -2.049 113.473 115.700 -0.297 0.000 2.588 192 S HA 0.538 5.007 4.470 -0.000 0.000 0.269 192 S C -1.089 173.203 174.600 -0.514 0.000 1.157 192 S CA -1.220 56.854 58.200 -0.210 0.000 0.824 192 S CB 0.879 64.055 63.200 -0.040 0.000 1.126 192 S HN 0.026 nan 8.310 nan 0.000 0.464 193 F N 0.431 120.382 119.950 0.002 0.000 2.577 193 F HA 0.632 5.158 4.527 -0.000 0.000 0.318 193 F C 0.009 175.778 175.800 -0.051 0.000 1.065 193 F CA -1.075 56.873 58.000 -0.087 0.000 0.929 193 F CB 1.392 40.294 39.000 -0.163 0.000 1.237 193 F HN 0.521 nan 8.300 nan 0.000 0.468 194 L N 1.631 122.925 121.223 0.118 0.000 2.453 194 L HA 0.447 4.787 4.340 -0.000 0.000 0.261 194 L C 0.493 177.402 176.870 0.064 0.000 1.179 194 L CA -0.901 53.990 54.840 0.084 0.000 0.813 194 L CB 0.389 42.502 42.059 0.091 0.000 1.110 194 L HN 0.521 nan 8.230 nan 0.000 0.466 195 R N 0.781 121.310 120.500 0.049 0.000 2.522 195 R HA 0.109 4.449 4.340 -0.000 0.000 0.284 195 R C 1.086 177.389 176.300 0.005 0.000 1.032 195 R CA 0.874 56.989 56.100 0.026 0.000 1.049 195 R CB 0.078 30.395 30.300 0.027 0.000 0.956 195 R HN 0.966 nan 8.270 nan 0.000 0.422 196 G N 1.653 110.435 108.800 -0.030 0.000 2.196 196 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.268 196 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.268 196 G C 0.874 175.730 174.900 -0.074 0.000 0.975 196 G CA 0.813 45.883 45.100 -0.050 0.000 0.648 196 G HN 0.720 nan 8.290 nan 0.000 0.538 197 Q N -0.132 119.623 119.800 -0.075 0.000 2.030 197 Q HA -0.082 4.258 4.340 -0.000 0.000 0.204 197 Q C 2.770 178.595 176.000 -0.292 0.000 0.986 197 Q CA 2.352 58.106 55.803 -0.081 0.000 0.843 197 Q CB -0.209 28.512 28.738 -0.028 0.000 0.904 197 Q HN 0.567 nan 8.270 nan 0.000 0.420 198 V N 1.003 120.609 119.914 -0.515 0.000 2.343 198 V HA -0.268 3.851 4.120 -0.000 0.000 0.247 198 V C 2.319 178.085 176.094 -0.546 0.000 1.051 198 V CA 2.099 63.927 62.300 -0.787 0.000 1.036 198 V CB -0.554 30.602 31.823 -1.113 0.000 0.654 198 V HN 0.351 nan 8.190 nan 0.000 0.451 199 R N 0.080 120.370 120.500 -0.350 0.000 2.148 199 R HA -0.051 4.289 4.340 -0.000 0.000 0.227 199 R C 2.379 178.564 176.300 -0.190 0.000 1.103 199 R CA 1.200 57.156 56.100 -0.241 0.000 0.983 199 R CB -0.574 29.646 30.300 -0.133 0.000 0.874 199 R HN 0.593 nan 8.270 nan 0.000 0.451 200 G N 0.529 109.253 108.800 -0.127 0.000 2.408 200 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.215 200 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.215 200 G C 1.437 176.377 174.900 0.067 0.000 1.156 200 G CA 0.118 45.232 45.100 0.023 0.000 0.793 200 G HN 0.088 nan 8.290 nan 0.000 0.535 201 M N 0.218 119.693 119.600 -0.208 0.000 2.099 201 M HA -0.035 4.445 4.480 -0.000 0.000 0.262 201 M C 2.693 178.850 176.300 -0.238 0.000 1.067 201 M CA 0.938 55.960 55.300 -0.462 0.000 1.124 201 M CB -0.380 31.737 32.600 -0.805 0.000 1.353 201 M HN 0.085 nan 8.290 nan 0.000 0.410 202 V N 0.455 120.194 119.914 -0.293 0.000 2.332 202 V HA -0.212 3.907 4.120 -0.000 0.000 0.248 202 V C 2.600 178.566 176.094 -0.214 0.000 1.055 202 V CA 2.241 64.385 62.300 -0.261 0.000 1.038 202 V CB -1.648 29.824 31.823 -0.585 0.000 0.651 202 V HN 0.643 nan 8.190 nan 0.000 0.450 203 G N -0.694 107.999 108.800 -0.179 0.000 2.422 203 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.218 203 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.218 203 G C 1.676 176.561 174.900 -0.025 0.000 1.146 203 G CA 1.533 46.575 45.100 -0.097 0.000 0.769 203 G HN 0.486 nan 8.290 nan 0.000 0.547 204 T N 1.128 115.703 114.554 0.035 0.000 2.857 204 T HA 0.057 4.406 4.350 -0.000 0.000 0.266 204 T C 2.418 177.148 174.700 0.051 0.000 1.048 204 T CA 0.539 62.693 62.100 0.090 0.000 1.139 204 T CB -0.105 68.926 68.868 0.271 0.000 0.874 204 T HN 0.144 nan 8.240 nan 0.000 0.455 205 L N 0.562 121.798 121.223 0.021 0.000 2.093 205 L HA -0.039 4.301 4.340 -0.000 0.000 0.208 205 L C 2.398 179.268 176.870 0.000 0.000 1.085 205 L CA 0.577 55.427 54.840 0.016 0.000 0.755 205 L CB -0.488 41.584 42.059 0.023 0.000 0.904 205 L HN 0.212 nan 8.230 nan 0.000 0.435 206 L N 0.035 121.244 121.223 -0.023 0.000 2.079 206 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 206 L C 2.540 179.403 176.870 -0.013 0.000 1.081 206 L CA 1.778 56.605 54.840 -0.021 0.000 0.752 206 L CB -0.997 41.040 42.059 -0.037 0.000 0.896 206 L HN 0.371 nan 8.230 nan 0.000 0.433 207 E N -1.060 119.136 120.200 -0.008 0.000 2.077 207 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 207 E C 2.218 178.818 176.600 0.001 0.000 0.989 207 E CA 1.114 57.512 56.400 -0.004 0.000 0.800 207 E CB 0.044 29.745 29.700 0.002 0.000 0.746 207 E HN 0.274 nan 8.360 nan 0.000 0.452 208 V N 0.919 120.839 119.914 0.009 0.000 2.220 208 V HA -0.240 3.879 4.120 -0.000 0.000 0.246 208 V C 2.446 178.542 176.094 0.004 0.000 1.049 208 V CA 2.138 64.445 62.300 0.011 0.000 1.003 208 V CB -1.191 30.644 31.823 0.020 0.000 0.634 208 V HN 0.433 nan 8.190 nan 0.000 0.444 209 G N -0.644 108.158 108.800 0.003 0.000 2.550 209 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.222 209 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.222 209 G C 1.492 176.388 174.900 -0.007 0.000 1.113 209 G CA 1.446 46.546 45.100 0.000 0.000 0.748 209 G HN 0.505 nan 8.290 nan 0.000 0.585 210 L N -1.068 120.148 121.223 -0.011 0.000 2.425 210 L HA 0.408 4.748 4.340 -0.000 0.000 0.215 210 L C 1.281 178.142 176.870 -0.016 0.000 1.065 210 L CA 0.553 55.382 54.840 -0.019 0.000 0.842 210 L CB 0.397 42.439 42.059 -0.029 0.000 1.033 210 L HN 0.333 nan 8.230 nan 0.000 0.474 211 G N 1.261 110.055 108.800 -0.011 0.000 2.299 211 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.219 211 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.219 211 G C -1.043 173.853 174.900 -0.007 0.000 2.786 211 G CA -0.749 44.346 45.100 -0.009 0.000 1.025 211 G HN -0.018 nan 8.290 nan 0.000 0.582 212 K N 1.257 121.656 120.400 -0.002 0.000 2.422 212 K HA 0.676 4.995 4.320 -0.000 0.000 0.251 212 K C 0.979 177.580 176.600 0.002 0.000 0.933 212 K CA -1.055 55.232 56.287 0.000 0.000 0.798 212 K CB 1.894 34.398 32.500 0.006 0.000 1.238 212 K HN 0.452 nan 8.250 nan 0.000 0.428 213 R N 2.464 122.964 120.500 0.000 0.000 2.591 213 R HA -0.130 4.210 4.340 -0.000 0.000 0.286 213 R C -1.988 174.315 176.300 0.005 0.000 0.975 213 R CA -0.057 56.043 56.100 0.001 0.000 1.089 213 R CB -0.128 30.172 30.300 -0.001 0.000 0.921 213 R HN 0.490 nan 8.270 nan 0.000 0.437 214 P HA -0.069 nan 4.420 nan 0.000 0.277 214 P C -2.155 175.154 177.300 0.014 0.000 1.269 214 P CA -0.432 62.673 63.100 0.008 0.000 0.840 214 P CB -0.180 31.524 31.700 0.007 0.000 1.156 215 P HA -0.130 nan 4.420 nan 0.000 0.219 215 P C 1.243 178.559 177.300 0.027 0.000 1.150 215 P CA 1.453 64.567 63.100 0.024 0.000 0.814 215 P CB -0.383 31.330 31.700 0.022 0.000 0.787 216 E N 0.427 120.639 120.200 0.019 0.000 2.136 216 E HA -0.256 4.093 4.350 -0.000 0.000 0.202 216 E C 1.966 178.576 176.600 0.017 0.000 1.019 216 E CA 1.993 58.404 56.400 0.017 0.000 0.819 216 E CB -1.178 28.528 29.700 0.010 0.000 0.739 216 E HN 0.340 nan 8.360 nan 0.000 0.458 217 S N 0.621 116.330 115.700 0.014 0.000 2.484 217 S HA -0.169 4.301 4.470 -0.000 0.000 0.250 217 S C 1.737 176.344 174.600 0.012 0.000 0.995 217 S CA 0.929 59.133 58.200 0.007 0.000 0.967 217 S CB -0.228 62.974 63.200 0.004 0.000 0.752 217 S HN 0.088 nan 8.310 nan 0.000 0.517 218 L N 0.966 122.215 121.223 0.043 0.000 2.395 218 L HA 0.165 4.505 4.340 -0.000 0.000 0.218 218 L C 2.446 179.339 176.870 0.038 0.000 1.130 218 L CA 1.088 55.979 54.840 0.085 0.000 0.826 218 L CB -0.411 41.742 42.059 0.157 0.000 0.941 218 L HN 0.172 nan 8.230 nan 0.000 0.451 219 K N -0.205 120.205 120.400 0.016 0.000 2.032 219 K HA -0.097 4.223 4.320 -0.000 0.000 0.209 219 K C 2.155 178.742 176.600 -0.021 0.000 1.048 219 K CA 1.482 57.771 56.287 0.003 0.000 0.927 219 K CB -0.604 31.902 32.500 0.009 0.000 0.712 219 K HN 0.311 nan 8.250 nan 0.000 0.441 220 A N 1.591 124.392 122.820 -0.032 0.000 1.940 220 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 220 A C 2.263 179.792 177.584 -0.092 0.000 1.176 220 A CA 1.388 53.394 52.037 -0.052 0.000 0.631 220 A CB -0.635 18.336 19.000 -0.048 0.000 0.814 220 A HN 0.237 nan 8.150 nan 0.000 0.446 221 I N -0.486 120.005 120.570 -0.131 0.000 2.315 221 I HA -0.184 3.986 4.170 -0.000 0.000 0.248 221 I C 2.057 178.027 176.117 -0.243 0.000 1.117 221 I CA 0.576 61.717 61.300 -0.265 0.000 1.404 221 I CB -0.266 37.446 38.000 -0.480 0.000 1.071 221 I HN 0.204 nan 8.210 nan 0.000 0.419 222 L N 0.558 121.698 121.223 -0.138 0.000 2.068 222 L HA -0.094 4.245 4.340 -0.000 0.000 0.204 222 L C 2.455 179.281 176.870 -0.073 0.000 1.076 222 L CA 1.689 56.455 54.840 -0.123 0.000 0.753 222 L CB -1.369 40.597 42.059 -0.155 0.000 0.910 222 L HN 0.124 nan 8.230 nan 0.000 0.439 223 K N -0.425 119.949 120.400 -0.044 0.000 1.978 223 K HA -0.169 4.151 4.320 -0.000 0.000 0.214 223 K C 2.153 178.727 176.600 -0.044 0.000 1.049 223 K CA 2.064 58.334 56.287 -0.029 0.000 0.939 223 K CB -0.726 31.760 32.500 -0.023 0.000 0.721 223 K HN 0.130 nan 8.250 nan 0.000 0.441 224 T N -1.039 113.479 114.554 -0.059 0.000 3.088 224 T HA 0.135 4.485 4.350 -0.000 0.000 0.259 224 T C 0.573 175.231 174.700 -0.071 0.000 1.122 224 T CA 0.767 62.831 62.100 -0.060 0.000 1.095 224 T CB -0.371 68.459 68.868 -0.063 0.000 0.930 224 T HN 0.360 nan 8.240 nan 0.000 0.508 225 A N 1.545 124.309 122.820 -0.094 0.000 2.771 225 A HA -0.182 4.138 4.320 -0.000 0.000 0.294 225 A C 0.226 177.750 177.584 -0.100 0.000 1.500 225 A CA 1.013 52.991 52.037 -0.097 0.000 0.829 225 A CB -2.189 16.782 19.000 -0.049 0.000 0.998 225 A HN 0.599 nan 8.150 nan 0.000 0.526 226 D N -0.336 119.991 120.400 -0.122 0.000 2.396 226 D HA 0.336 4.976 4.640 -0.000 0.000 0.225 226 D C 1.595 177.810 176.300 -0.141 0.000 1.121 226 D CA -0.286 53.651 54.000 -0.105 0.000 0.853 226 D CB 0.486 41.234 40.800 -0.086 0.000 1.043 226 D HN 0.569 nan 8.370 nan 0.000 0.500 227 R N 3.330 123.758 120.500 -0.120 0.000 2.293 227 R HA -0.030 4.310 4.340 -0.000 0.000 0.219 227 R C 1.193 177.432 176.300 -0.103 0.000 1.091 227 R CA 0.567 56.590 56.100 -0.128 0.000 1.004 227 R CB -0.030 30.224 30.300 -0.078 0.000 0.865 227 R HN 0.262 nan 8.270 nan 0.000 0.469 228 R N 0.749 121.200 120.500 -0.083 0.000 2.189 228 R HA 0.050 4.390 4.340 -0.000 0.000 0.223 228 R C 1.941 178.198 176.300 -0.071 0.000 1.092 228 R CA 1.034 57.096 56.100 -0.063 0.000 0.989 228 R CB -0.130 30.140 30.300 -0.050 0.000 0.876 228 R HN 0.307 nan 8.270 nan 0.000 0.457 229 L N -0.097 121.066 121.223 -0.099 0.000 2.375 229 L HA 0.173 4.513 4.340 -0.000 0.000 0.215 229 L C 1.169 177.972 176.870 -0.112 0.000 1.108 229 L CA -0.325 54.455 54.840 -0.100 0.000 0.830 229 L CB -0.298 41.693 42.059 -0.114 0.000 0.959 229 L HN 0.062 nan 8.230 nan 0.000 0.457 230 A N 0.426 123.157 122.820 -0.149 0.000 2.346 230 A HA 0.509 4.829 4.320 -0.000 0.000 0.252 230 A C 0.742 178.299 177.584 -0.045 0.000 1.089 230 A CA 0.273 52.233 52.037 -0.129 0.000 0.797 230 A CB 0.051 18.936 19.000 -0.192 0.000 1.047 230 A HN 0.210 nan 8.150 nan 0.000 0.494 231 G N -0.423 108.378 108.800 0.002 0.000 2.588 231 G HA2 0.509 4.469 3.960 -0.000 0.000 0.278 231 G HA3 0.509 4.469 3.960 -0.000 0.000 0.278 231 G C -2.591 172.308 174.900 -0.001 0.000 1.307 231 G CA -1.057 44.045 45.100 0.003 0.000 1.016 231 G HN 0.592 nan 8.290 nan 0.000 0.503 232 P HA 0.218 nan 4.420 nan 0.000 0.272 232 P C 0.169 177.461 177.300 -0.012 0.000 1.230 232 P CA -0.219 62.877 63.100 -0.007 0.000 0.788 232 P CB 0.685 32.382 31.700 -0.005 0.000 0.949 233 T N 0.959 115.506 114.554 -0.012 0.000 2.919 233 T HA 0.440 4.790 4.350 -0.000 0.000 0.302 233 T C 0.119 174.796 174.700 -0.038 0.000 1.031 233 T CA -0.438 61.645 62.100 -0.028 0.000 1.127 233 T CB -0.212 68.645 68.868 -0.019 0.000 0.952 233 T HN 0.436 nan 8.240 nan 0.000 0.540 234 A N 6.246 129.012 122.820 -0.089 0.000 2.462 234 A HA 0.495 4.815 4.320 -0.000 0.000 0.243 234 A C -2.232 175.360 177.584 0.013 0.000 1.076 234 A CA -1.248 50.730 52.037 -0.098 0.000 0.773 234 A CB -0.386 18.402 19.000 -0.354 0.000 1.010 234 A HN 0.678 nan 8.150 nan 0.000 0.493 235 P HA 0.134 nan 4.420 nan 0.000 0.265 235 P C 0.754 178.082 177.300 0.046 0.000 1.193 235 P CA 0.738 63.883 63.100 0.075 0.000 0.765 235 P CB 0.870 32.621 31.700 0.085 0.000 0.823 236 A N 4.294 127.151 122.820 0.062 0.000 1.902 236 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 236 A C 1.831 179.356 177.584 -0.098 0.000 1.181 236 A CA 1.618 53.666 52.037 0.018 0.000 0.623 236 A CB -1.656 17.359 19.000 0.025 0.000 0.818 236 A HN 0.785 nan 8.150 nan 0.000 0.443 237 H N -1.160 117.904 119.070 -0.011 0.000 2.539 237 H HA -0.032 4.523 4.556 -0.000 0.000 0.292 237 H C 1.578 176.887 175.328 -0.032 0.000 1.069 237 H CA 1.269 57.306 56.048 -0.019 0.000 1.244 237 H CB -0.691 29.179 29.762 0.180 0.000 1.365 237 H HN 0.382 nan 8.280 nan 0.000 0.575 238 G N 0.800 109.311 108.800 -0.481 0.000 3.088 238 G HA2 0.185 4.145 3.960 -0.000 0.000 0.217 238 G HA3 0.185 4.145 3.960 -0.000 0.000 0.217 238 G C 0.247 174.712 174.900 -0.725 0.000 1.159 238 G CA -0.305 44.383 45.100 -0.686 0.000 0.760 238 G HN 0.283 nan 8.290 nan 0.000 0.550 239 L N 0.963 121.965 121.223 -0.368 0.000 2.292 239 L HA 0.637 4.977 4.340 -0.000 0.000 0.284 239 L C -1.457 175.331 176.870 -0.138 0.000 1.065 239 L CA -1.507 53.335 54.840 0.002 0.000 0.806 239 L CB 0.818 42.990 42.059 0.189 0.000 1.175 239 L HN 0.135 nan 8.230 nan 0.000 0.431 240 Y N 4.610 125.026 120.300 0.193 0.000 2.391 240 Y HA 0.351 4.901 4.550 -0.001 0.000 0.341 240 Y C -0.707 175.246 175.900 0.087 0.000 0.965 240 Y CA -0.638 57.560 58.100 0.163 0.000 1.067 240 Y CB 1.644 40.166 38.460 0.103 0.000 1.199 240 Y HN 0.525 nan 8.280 nan 0.000 0.450 241 F N 3.664 123.593 119.950 -0.035 0.000 2.424 241 F HA 0.367 4.893 4.527 -0.001 0.000 0.356 241 F C 0.113 175.785 175.800 -0.213 0.000 1.110 241 F CA -0.172 57.563 58.000 -0.442 0.000 1.161 241 F CB 0.700 39.443 39.000 -0.428 0.000 1.115 241 F HN 0.393 nan 8.300 nan 0.000 0.507 242 V N 4.566 124.129 119.914 -0.586 0.000 2.341 242 V HA 0.022 4.142 4.120 -0.000 0.000 0.240 242 V C 0.303 176.307 176.094 -0.150 0.000 1.035 242 V CA 1.533 63.703 62.300 -0.216 0.000 1.033 242 V CB -0.592 31.173 31.823 -0.097 0.000 0.678 242 V HN 0.863 nan 8.190 nan 0.000 0.464 243 E N -0.926 119.051 120.200 -0.371 0.000 2.435 243 E HA 0.661 5.011 4.350 -0.000 0.000 0.277 243 E C -1.278 175.265 176.600 -0.096 0.000 1.106 243 E CA -0.536 55.849 56.400 -0.025 0.000 0.868 243 E CB 1.765 31.514 29.700 0.081 0.000 1.454 243 E HN 0.206 nan 8.360 nan 0.000 0.452 244 A N 0.233 123.025 122.820 -0.047 0.000 2.475 244 A HA 0.861 5.181 4.320 -0.000 0.000 0.301 244 A C -1.281 175.868 177.584 -0.724 0.000 1.059 244 A CA -0.229 51.607 52.037 -0.335 0.000 0.710 244 A CB 1.881 20.834 19.000 -0.078 0.000 1.288 244 A HN 0.885 nan 8.150 nan 0.000 0.408 245 A N 0.833 122.850 122.820 -1.338 0.000 2.330 245 A HA 0.801 5.121 4.320 -0.000 0.000 0.327 245 A C -1.283 175.724 177.584 -0.962 0.000 1.155 245 A CA -0.300 51.043 52.037 -1.155 0.000 0.803 245 A CB 0.474 18.449 19.000 -1.709 0.000 1.208 245 A HN 0.773 nan 8.150 nan 0.000 0.477 246 Y N 1.309 121.490 120.300 -0.199 0.000 2.598 246 Y HA 0.606 5.155 4.550 -0.000 0.000 0.340 246 Y C -2.007 173.884 175.900 -0.014 0.000 1.038 246 Y CA -2.257 55.818 58.100 -0.042 0.000 1.100 246 Y CB 1.581 40.133 38.460 0.152 0.000 1.281 246 Y HN 0.504 nan 8.280 nan 0.000 0.488 247 P HA 0.220 nan 4.420 nan 0.000 0.286 247 P C -0.374 177.007 177.300 0.135 0.000 1.269 247 P CA -0.282 62.888 63.100 0.117 0.000 0.787 247 P CB 1.448 33.204 31.700 0.093 0.000 0.920 248 E N 0.833 121.090 120.200 0.096 0.000 2.253 248 E HA -0.229 4.120 4.350 -0.000 0.000 0.202 248 E C 0.308 176.951 176.600 0.072 0.000 1.014 248 E CA 1.422 57.869 56.400 0.078 0.000 0.823 248 E CB -0.084 29.651 29.700 0.057 0.000 0.736 248 E HN 0.639 nan 8.360 nan 0.000 0.478 249 E N 0.000 120.246 120.200 0.077 0.000 2.725 249 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 249 E CA 0.000 56.441 56.400 0.068 0.000 0.976 249 E CB 0.000 29.738 29.700 0.064 0.000 0.812 249 E HN 0.000 nan 8.360 nan 0.000 0.440