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 1s06_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTTDDLAFDQ RHILHPYTSM TSPLPVYPVV SAEGCELILS DGRRLVDGMS DATA SEQUENCE SWWAAIHGYN HPQLNAAMKS QIDAMSHVMF GGITHAPAIE LCRKLVAMTP DATA SEQUENCE QPLECVFLAD SGSVAVEVAM KMALQYWQAK GEARQRFLTF RNGYHGDTFG DATA SEQUENCE AMSVCDPDNS MHSLWKGYLP ENLFAPAPQS RMXGEWDERD MVGFARLMAA DATA SEQUENCE HRHEIAAVII EPIVQGAGGM RMYHPEWLKR IRKICDREGI LLIADEIATG DATA SEQUENCE FGKTGKLFAC EHAEIAPDIL CLGXALTGGT MTLSATLTTR EVAETISNGE DATA SEQUENCE AGCFMHGPTF MGNPLACAAA NASLAILESG DWQQQVADIE VQLREQLAPA DATA SEQUENCE RDAEMVADVR VLGAIGVVET THPVNMAALQ KFFVEQGVWI RPFGKLIYLM DATA SEQUENCE PPYIILPQQL QRLTAAVNRA VQDETFFCQ 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 55.292 55.300 -0.013 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.011 0.000 1.302 2 T N -1.801 112.749 114.554 -0.007 0.000 2.734 2 T HA 0.150 4.494 4.350 -0.010 0.000 0.314 2 T C 1.394 176.098 174.700 0.007 0.000 1.057 2 T CA 0.489 62.588 62.100 -0.002 0.000 1.047 2 T CB 0.758 69.624 68.868 -0.004 0.000 0.991 2 T HN 0.799 nan 8.240 nan 0.000 0.540 3 T N -1.892 112.666 114.554 0.008 0.000 2.867 3 T HA -0.132 4.212 4.350 -0.010 0.000 0.268 3 T C 1.540 176.258 174.700 0.030 0.000 1.057 3 T CA 1.443 63.550 62.100 0.012 0.000 1.136 3 T CB -0.656 68.217 68.868 0.007 0.000 0.874 3 T HN 0.772 nan 8.240 nan 0.000 0.466 4 D N 1.527 121.947 120.400 0.034 0.000 2.178 4 D HA -0.107 4.526 4.640 -0.010 0.000 0.202 4 D C 1.712 178.069 176.300 0.094 0.000 0.974 4 D CA 0.918 54.953 54.000 0.059 0.000 0.841 4 D CB -0.399 40.425 40.800 0.039 0.000 0.953 4 D HN 0.249 nan 8.370 nan 0.000 0.478 5 D N -0.154 120.283 120.400 0.062 0.000 2.117 5 D HA -0.114 4.519 4.640 -0.010 0.000 0.197 5 D C 2.211 178.593 176.300 0.136 0.000 0.987 5 D CA 0.665 54.713 54.000 0.080 0.000 0.829 5 D CB -0.221 40.597 40.800 0.030 0.000 0.961 5 D HN 0.332 nan 8.370 nan 0.000 0.460 6 L N 0.461 121.733 121.223 0.082 0.000 2.093 6 L HA -0.084 4.249 4.340 -0.010 0.000 0.208 6 L C 2.487 179.402 176.870 0.075 0.000 1.085 6 L CA 0.943 55.819 54.840 0.061 0.000 0.755 6 L CB -0.373 41.691 42.059 0.009 0.000 0.904 6 L HN -0.030 nan 8.230 nan 0.000 0.435 7 A N -0.216 122.657 122.820 0.090 0.000 1.930 7 A HA -0.230 4.084 4.320 -0.010 0.000 0.217 7 A C 2.156 179.815 177.584 0.126 0.000 1.175 7 A CA 1.114 53.198 52.037 0.078 0.000 0.627 7 A CB -0.695 18.351 19.000 0.076 0.000 0.815 7 A HN 0.396 nan 8.150 nan 0.000 0.443 8 F N 1.221 121.220 119.950 0.082 0.000 2.171 8 F HA -0.167 4.353 4.527 -0.011 0.000 0.300 8 F C 1.843 177.741 175.800 0.164 0.000 1.090 8 F CA 2.022 60.123 58.000 0.168 0.000 1.293 8 F CB -0.287 38.776 39.000 0.106 0.000 1.013 8 F HN 0.417 nan 8.300 nan 0.000 0.486 9 D N -0.389 120.150 120.400 0.230 0.000 2.117 9 D HA -0.289 4.344 4.640 -0.010 0.000 0.197 9 D C 2.232 178.547 176.300 0.024 0.000 0.987 9 D CA 1.651 55.741 54.000 0.151 0.000 0.829 9 D CB -0.345 40.565 40.800 0.183 0.000 0.961 9 D HN 0.512 nan 8.370 nan 0.000 0.460 10 Q N -0.429 119.362 119.800 -0.015 0.000 2.084 10 Q HA -0.137 4.196 4.340 -0.010 0.000 0.202 10 Q C 2.091 178.010 176.000 -0.134 0.000 0.978 10 Q CA 1.184 56.951 55.803 -0.060 0.000 0.844 10 Q CB 0.115 28.817 28.738 -0.059 0.000 0.898 10 Q HN 0.210 nan 8.270 nan 0.000 0.426 11 R N -1.539 118.809 120.500 -0.253 0.000 2.254 11 R HA 0.046 4.380 4.340 -0.010 0.000 0.195 11 R C 1.062 176.925 176.300 -0.728 0.000 0.957 11 R CA 0.500 56.323 56.100 -0.462 0.000 1.024 11 R CB 0.451 30.414 30.300 -0.561 0.000 0.952 11 R HN 0.435 nan 8.270 nan 0.000 0.484 12 H N -1.172 117.658 119.070 -0.400 0.000 3.241 12 H HA 0.289 4.839 4.556 -0.011 0.000 0.260 12 H C 0.228 175.402 175.328 -0.257 0.000 1.084 12 H CA 0.079 55.859 56.048 -0.446 0.000 1.203 12 H CB 1.351 30.523 29.762 -0.983 0.000 1.524 12 H HN -0.041 nan 8.280 nan 0.000 0.521 13 I N 2.417 122.940 120.570 -0.079 0.000 2.362 13 I HA 0.147 4.311 4.170 -0.010 0.000 0.289 13 I C -0.540 175.599 176.117 0.036 0.000 0.994 13 I CA -0.811 60.487 61.300 -0.002 0.000 1.158 13 I CB 1.952 39.982 38.000 0.051 0.000 1.315 13 I HN -0.216 nan 8.210 nan 0.000 0.451 14 L N 6.721 127.932 121.223 -0.020 0.000 2.417 14 L HA 0.333 4.667 4.340 -0.010 0.000 0.268 14 L C 0.312 177.143 176.870 -0.065 0.000 1.158 14 L CA 0.303 55.150 54.840 0.013 0.000 0.819 14 L CB 0.178 42.227 42.059 -0.016 0.000 1.112 14 L HN 0.485 nan 8.230 nan 0.000 0.458 15 H N 0.734 119.825 119.070 0.034 0.000 2.855 15 H HA 0.421 4.971 4.556 -0.011 0.000 0.363 15 H C -2.152 173.226 175.328 0.084 0.000 1.185 15 H CA -1.816 54.277 56.048 0.075 0.000 1.174 15 H CB 1.572 31.392 29.762 0.096 0.000 1.857 15 H HN 0.363 nan 8.280 nan 0.000 0.565 16 P HA -0.006 nan 4.420 nan 0.000 0.267 16 P C -0.766 176.701 177.300 0.278 0.000 1.205 16 P CA 0.249 63.480 63.100 0.220 0.000 0.765 16 P CB -0.187 31.707 31.700 0.323 0.000 0.828 17 Y N -0.523 119.815 120.300 0.063 0.000 2.973 17 Y HA -0.245 4.299 4.550 -0.010 0.000 0.210 17 Y C 0.775 176.723 175.900 0.080 0.000 1.191 17 Y CA 1.200 59.332 58.100 0.054 0.000 0.991 17 Y CB -2.001 36.466 38.460 0.012 0.000 1.231 17 Y HN 0.354 nan 8.280 nan 0.000 0.504 18 T N -0.853 113.803 114.554 0.172 0.000 2.894 18 T HA 0.531 4.875 4.350 -0.010 0.000 0.309 18 T C -0.506 174.250 174.700 0.093 0.000 1.208 18 T CA -0.180 62.007 62.100 0.145 0.000 1.016 18 T CB 1.621 70.583 68.868 0.157 0.000 1.192 18 T HN 0.236 nan 8.240 nan 0.000 0.491 19 S N 3.175 118.918 115.700 0.073 0.000 2.549 19 S HA 0.260 4.723 4.470 -0.010 0.000 0.279 19 S C 1.208 175.825 174.600 0.028 0.000 1.321 19 S CA -0.560 57.667 58.200 0.044 0.000 1.054 19 S CB 0.285 63.507 63.200 0.037 0.000 0.899 19 S HN 0.663 nan 8.310 nan 0.000 0.497 20 M N 3.762 123.369 119.600 0.012 0.000 2.495 20 M HA 0.063 4.537 4.480 -0.010 0.000 0.237 20 M C 1.732 178.018 176.300 -0.023 0.000 1.131 20 M CA 0.618 55.913 55.300 -0.009 0.000 1.032 20 M CB -1.041 31.548 32.600 -0.017 0.000 1.513 20 M HN 0.914 nan 8.290 nan 0.000 0.488 21 T N -4.213 110.334 114.554 -0.012 0.000 3.023 21 T HA 0.162 4.506 4.350 -0.010 0.000 0.249 21 T C 1.005 175.698 174.700 -0.012 0.000 1.050 21 T CA 0.126 62.217 62.100 -0.016 0.000 1.088 21 T CB 0.126 68.989 68.868 -0.009 0.000 0.946 21 T HN 0.091 nan 8.240 nan 0.000 0.480 22 S N 3.449 119.148 115.700 -0.002 0.000 2.062 22 S HA 0.401 4.864 4.470 -0.010 0.000 0.163 22 S C -2.705 171.898 174.600 0.005 0.000 1.612 22 S CA -1.081 57.120 58.200 0.002 0.000 1.251 22 S CB 0.760 63.967 63.200 0.011 0.000 1.174 22 S HN 0.417 nan 8.310 nan 0.000 0.428 23 P HA 0.234 nan 4.420 nan 0.000 0.271 23 P C -0.582 176.711 177.300 -0.011 0.000 1.216 23 P CA -0.307 62.788 63.100 -0.008 0.000 0.776 23 P CB 0.842 32.525 31.700 -0.028 0.000 0.881 24 L N 3.789 125.009 121.223 -0.005 0.000 2.352 24 L HA 0.472 4.806 4.340 -0.010 0.000 0.269 24 L C -1.863 174.985 176.870 -0.036 0.000 1.034 24 L CA -2.362 52.478 54.840 -0.000 0.000 0.806 24 L CB 0.578 42.659 42.059 0.035 0.000 1.244 24 L HN 0.227 nan 8.230 nan 0.000 0.447 25 P HA 0.111 nan 4.420 nan 0.000 0.267 25 P C -1.021 176.185 177.300 -0.157 0.000 1.200 25 P CA -0.192 62.822 63.100 -0.144 0.000 0.772 25 P CB 0.668 32.263 31.700 -0.176 0.000 0.855 26 V N -0.017 119.730 119.914 -0.278 0.000 3.001 26 V HA 0.594 4.708 4.120 -0.010 0.000 0.314 26 V C -1.428 174.447 176.094 -0.366 0.000 1.099 26 V CA -0.964 61.228 62.300 -0.179 0.000 0.989 26 V CB 1.785 33.476 31.823 -0.220 0.000 1.040 26 V HN 0.285 nan 8.190 nan 0.000 0.434 27 Y N 2.745 123.027 120.300 -0.031 0.000 2.335 27 Y HA 0.694 5.238 4.550 -0.010 0.000 0.338 27 Y C -2.121 173.700 175.900 -0.132 0.000 0.977 27 Y CA -2.422 55.639 58.100 -0.065 0.000 1.114 27 Y CB 1.716 40.150 38.460 -0.043 0.000 1.182 27 Y HN 0.559 nan 8.280 nan 0.000 0.463 28 P HA 0.185 nan 4.420 nan 0.000 0.281 28 P C -0.840 176.418 177.300 -0.070 0.000 1.286 28 P CA -0.105 62.970 63.100 -0.041 0.000 0.772 28 P CB 1.109 32.790 31.700 -0.032 0.000 0.862 29 V N 4.672 124.515 119.914 -0.118 0.000 2.439 29 V HA 0.079 4.193 4.120 -0.010 0.000 0.282 29 V C 1.734 177.759 176.094 -0.115 0.000 1.039 29 V CA -0.277 61.928 62.300 -0.158 0.000 0.913 29 V CB 1.542 33.213 31.823 -0.253 0.000 0.983 29 V HN 0.480 nan 8.190 nan 0.000 0.460 30 V N 1.703 121.556 119.914 -0.103 0.000 2.949 30 V HA 0.327 4.441 4.120 -0.010 0.000 0.245 30 V C 0.692 176.736 176.094 -0.083 0.000 1.086 30 V CA 1.084 63.337 62.300 -0.077 0.000 1.097 30 V CB 0.192 31.980 31.823 -0.058 0.000 0.762 30 V HN 0.909 nan 8.190 nan 0.000 0.470 31 S N -1.037 114.599 115.700 -0.107 0.000 2.661 31 S HA 0.877 5.341 4.470 -0.010 0.000 0.268 31 S C -0.845 173.665 174.600 -0.150 0.000 1.162 31 S CA -0.184 57.955 58.200 -0.101 0.000 0.817 31 S CB 1.381 64.542 63.200 -0.066 0.000 1.141 31 S HN 1.839 nan 8.310 nan 0.000 0.477 32 A N 0.460 123.204 122.820 -0.127 0.000 2.574 32 A HA 0.870 5.183 4.320 -0.010 0.000 0.297 32 A C -1.340 176.228 177.584 -0.026 0.000 1.062 32 A CA -0.475 51.455 52.037 -0.178 0.000 0.686 32 A CB 1.502 20.240 19.000 -0.437 0.000 1.285 32 A HN 1.305 nan 8.150 nan 0.000 0.403 33 E N 1.123 121.328 120.200 0.008 0.000 2.354 33 E HA 0.569 4.913 4.350 -0.010 0.000 0.283 33 E C 0.402 177.061 176.600 0.098 0.000 0.938 33 E CA -0.536 55.904 56.400 0.067 0.000 0.777 33 E CB 1.128 30.840 29.700 0.020 0.000 1.222 33 E HN 2.307 nan 8.360 nan 0.000 0.423 34 G N 1.646 110.518 108.800 0.120 0.000 2.596 34 G HA2 -0.386 3.568 3.960 -0.010 0.000 0.304 34 G HA3 -0.386 3.568 3.960 -0.010 0.000 0.304 34 G C 0.537 175.549 174.900 0.187 0.000 1.189 34 G CA 0.342 45.510 45.100 0.114 0.000 0.986 34 G HN 0.805 nan 8.290 nan 0.000 0.548 35 C N 2.056 121.444 119.300 0.147 0.000 2.778 35 C HA 0.562 5.016 4.460 -0.010 0.000 0.294 35 C C 0.612 175.683 174.990 0.134 0.000 1.331 35 C CA -0.123 59.002 59.018 0.179 0.000 1.741 35 C CB -1.373 26.437 27.740 0.116 0.000 2.106 35 C HN 0.462 nan 8.230 nan 0.000 0.603 36 E N 0.411 120.653 120.200 0.070 0.000 2.227 36 E HA 0.594 4.938 4.350 -0.010 0.000 0.268 36 E C -0.971 175.518 176.600 -0.184 0.000 0.907 36 E CA -0.383 55.993 56.400 -0.039 0.000 0.786 36 E CB 1.683 31.366 29.700 -0.029 0.000 1.191 36 E HN 0.279 nan 8.360 nan 0.000 0.411 37 L N 2.879 123.962 121.223 -0.234 0.000 2.334 37 L HA 0.556 4.890 4.340 -0.010 0.000 0.275 37 L C -0.322 176.422 176.870 -0.209 0.000 1.036 37 L CA -0.825 53.817 54.840 -0.330 0.000 0.807 37 L CB 1.000 42.801 42.059 -0.429 0.000 1.231 37 L HN 0.403 nan 8.230 nan 0.000 0.438 38 I N 3.521 123.976 120.570 -0.192 0.000 2.382 38 I HA 0.324 4.487 4.170 -0.010 0.000 0.286 38 I C -0.070 175.974 176.117 -0.122 0.000 1.002 38 I CA -0.454 60.770 61.300 -0.127 0.000 1.135 38 I CB 1.580 39.523 38.000 -0.096 0.000 1.288 38 I HN 0.393 nan 8.210 nan 0.000 0.448 39 L N 4.071 125.237 121.223 -0.095 0.000 2.466 39 L HA 0.239 4.573 4.340 -0.010 0.000 0.257 39 L C 1.673 178.514 176.870 -0.047 0.000 1.189 39 L CA -0.110 54.688 54.840 -0.070 0.000 0.813 39 L CB 0.789 42.830 42.059 -0.029 0.000 1.118 39 L HN 0.606 nan 8.230 nan 0.000 0.471 40 S N 0.343 116.022 115.700 -0.036 0.000 2.420 40 S HA -0.172 4.292 4.470 -0.010 0.000 0.237 40 S C 1.076 175.665 174.600 -0.018 0.000 1.023 40 S CA 1.632 59.815 58.200 -0.027 0.000 0.991 40 S CB -0.388 62.799 63.200 -0.022 0.000 0.792 40 S HN 0.866 nan 8.310 nan 0.000 0.488 41 D N -0.572 119.823 120.400 -0.009 0.000 2.328 41 D HA 0.253 4.887 4.640 -0.010 0.000 0.221 41 D C 1.184 177.479 176.300 -0.010 0.000 1.072 41 D CA 0.705 54.703 54.000 -0.005 0.000 0.850 41 D CB -0.420 40.385 40.800 0.007 0.000 0.922 41 D HN 0.346 nan 8.370 nan 0.000 0.516 42 G N 0.292 109.081 108.800 -0.019 0.000 2.217 42 G HA2 -0.309 3.644 3.960 -0.010 0.000 0.246 42 G HA3 -0.309 3.644 3.960 -0.010 0.000 0.246 42 G C 0.340 175.225 174.900 -0.025 0.000 0.990 42 G CA -0.170 44.916 45.100 -0.022 0.000 0.627 42 G HN 0.443 nan 8.290 nan 0.000 0.522 43 R N 0.723 121.210 120.500 -0.022 0.000 2.537 43 R HA 0.452 4.786 4.340 -0.010 0.000 0.280 43 R C 0.367 176.641 176.300 -0.042 0.000 1.058 43 R CA 0.064 56.149 56.100 -0.025 0.000 1.057 43 R CB 0.397 30.687 30.300 -0.015 0.000 0.973 43 R HN 0.310 nan 8.270 nan 0.000 0.438 44 R N 3.237 123.712 120.500 -0.041 0.000 2.338 44 R HA 0.374 4.708 4.340 -0.010 0.000 0.317 44 R C -0.576 175.695 176.300 -0.049 0.000 0.968 44 R CA -0.547 55.522 56.100 -0.052 0.000 0.849 44 R CB 1.071 31.348 30.300 -0.040 0.000 1.128 44 R HN 0.330 nan 8.270 nan 0.000 0.448 45 L N 2.985 124.170 121.223 -0.063 0.000 2.322 45 L HA 0.438 4.772 4.340 -0.010 0.000 0.281 45 L C -0.131 176.723 176.870 -0.026 0.000 1.014 45 L CA -1.309 53.508 54.840 -0.038 0.000 0.815 45 L CB 2.019 44.066 42.059 -0.020 0.000 1.247 45 L HN 0.287 nan 8.230 nan 0.000 0.421 46 V N 1.653 121.562 119.914 -0.008 0.000 2.479 46 V HA -0.018 4.096 4.120 -0.010 0.000 0.281 46 V C 0.083 176.198 176.094 0.035 0.000 1.031 46 V CA 0.013 62.319 62.300 0.009 0.000 1.038 46 V CB 1.091 32.914 31.823 -0.000 0.000 0.981 46 V HN 0.659 nan 8.190 nan 0.000 0.478 47 D N 4.341 124.783 120.400 0.070 0.000 2.325 47 D HA 0.308 4.942 4.640 -0.010 0.000 0.251 47 D C 1.036 177.392 176.300 0.094 0.000 1.196 47 D CA 0.328 54.404 54.000 0.125 0.000 0.866 47 D CB 1.541 42.459 40.800 0.198 0.000 1.101 47 D HN 0.568 nan 8.370 nan 0.000 0.476 48 G N 3.176 111.995 108.800 0.032 0.000 2.939 48 G HA2 -0.064 3.890 3.960 -0.010 0.000 0.210 48 G HA3 -0.064 3.890 3.960 -0.010 0.000 0.210 48 G C 1.060 175.958 174.900 -0.003 0.000 1.160 48 G CA 0.054 45.132 45.100 -0.036 0.000 0.770 48 G HN 0.424 nan 8.290 nan 0.000 0.543 49 M N 0.011 119.651 119.600 0.067 0.000 2.514 49 M HA 0.251 4.724 4.480 -0.010 0.000 0.258 49 M C 1.405 177.835 176.300 0.216 0.000 1.159 49 M CA 0.034 55.406 55.300 0.120 0.000 1.116 49 M CB -0.304 32.333 32.600 0.061 0.000 1.333 49 M HN 0.101 nan 8.290 nan 0.000 0.487 50 S N 1.346 117.155 115.700 0.182 0.000 3.641 50 S HA -0.143 4.321 4.470 -0.010 0.000 0.346 50 S C 0.416 175.100 174.600 0.140 0.000 1.074 50 S CA 0.648 58.925 58.200 0.128 0.000 1.026 50 S CB -1.766 61.477 63.200 0.073 0.000 0.908 50 S HN 0.558 nan 8.310 nan 0.000 0.479 51 S N -0.528 115.265 115.700 0.155 0.000 3.628 51 S HA -0.201 4.263 4.470 -0.010 0.000 0.373 51 S C 0.159 174.821 174.600 0.102 0.000 0.968 51 S CA 0.955 59.184 58.200 0.049 0.000 1.215 51 S CB -1.454 61.811 63.200 0.108 0.000 0.912 51 S HN 0.947 nan 8.310 nan 0.000 0.495 52 W N -0.185 121.155 121.300 0.067 0.000 4.926 52 W HA -0.219 4.433 4.660 -0.012 0.000 0.401 52 W C 0.289 176.670 176.519 -0.230 0.000 1.555 52 W CA 1.220 58.391 57.345 -0.291 0.000 0.877 52 W CB -2.760 26.363 29.460 -0.561 0.000 2.743 52 W HN 1.071 nan 8.180 nan 0.000 1.328 53 W N -4.350 117.108 121.300 0.263 0.000 1.828 53 W HA -0.345 4.309 4.660 -0.009 0.000 0.253 53 W C 1.371 177.924 176.519 0.056 0.000 1.019 53 W CA 1.145 58.587 57.345 0.161 0.000 0.447 53 W CB -2.369 27.218 29.460 0.212 0.000 2.033 53 W HN 0.281 nan 8.180 nan 0.000 1.268 54 A N 0.356 123.267 122.820 0.152 0.000 1.911 54 A HA 0.565 4.879 4.320 -0.010 0.000 0.212 54 A C 1.746 179.244 177.584 -0.143 0.000 1.189 54 A CA 1.369 53.413 52.037 0.012 0.000 0.639 54 A CB -0.640 18.370 19.000 0.015 0.000 0.839 54 A HN 0.766 nan 8.150 nan 0.000 0.449 55 A N 0.994 123.704 122.820 -0.183 0.000 3.077 55 A HA 0.430 4.743 4.320 -0.010 0.000 0.255 55 A C 1.173 178.489 177.584 -0.447 0.000 1.728 55 A CA 0.040 51.855 52.037 -0.368 0.000 1.383 55 A CB -1.369 17.270 19.000 -0.602 0.000 1.097 55 A HN 0.770 nan 8.150 nan 0.000 0.634 56 I N -2.791 117.421 120.570 -0.598 0.000 2.756 56 I HA -0.089 4.075 4.170 -0.010 0.000 0.262 56 I C 0.831 176.422 176.117 -0.876 0.000 1.225 56 I CA 1.026 61.762 61.300 -0.940 0.000 1.472 56 I CB -0.337 36.898 38.000 -1.275 0.000 1.094 56 I HN 0.494 nan 8.210 nan 0.000 0.454 57 H N 1.571 120.455 119.070 -0.309 0.000 2.486 57 H HA 0.486 5.035 4.556 -0.012 0.000 0.284 57 H C 1.247 176.521 175.328 -0.090 0.000 1.103 57 H CA 0.307 56.264 56.048 -0.152 0.000 1.089 57 H CB -0.044 29.576 29.762 -0.237 0.000 1.603 57 H HN 0.499 nan 8.280 nan 0.000 0.557 58 G N 0.880 109.572 108.800 -0.181 0.000 2.642 58 G HA2 -0.266 3.688 3.960 -0.010 0.000 0.231 58 G HA3 -0.266 3.688 3.960 -0.010 0.000 0.231 58 G C -1.115 173.543 174.900 -0.403 0.000 1.338 58 G CA -0.563 44.400 45.100 -0.228 0.000 0.883 58 G HN 0.313 nan 8.290 nan 0.000 0.570 59 Y N -0.052 120.279 120.300 0.052 0.000 2.549 59 Y HA 0.652 5.197 4.550 -0.009 0.000 0.339 59 Y C 1.244 177.174 175.900 0.050 0.000 1.053 59 Y CA -0.256 57.864 58.100 0.033 0.000 1.105 59 Y CB 1.472 39.928 38.460 -0.008 0.000 1.258 59 Y HN 0.724 nan 8.280 nan 0.000 0.478 60 N N 1.406 120.215 118.700 0.182 0.000 2.716 60 N HA -0.271 4.463 4.740 -0.010 0.000 0.250 60 N C -0.684 174.885 175.510 0.099 0.000 1.033 60 N CA 0.502 53.618 53.050 0.110 0.000 0.727 60 N CB -0.976 37.556 38.487 0.074 0.000 0.950 60 N HN 0.712 nan 8.380 nan 0.000 0.541 61 H N 1.052 120.134 119.070 0.019 0.000 2.899 61 H HA 0.078 4.628 4.556 -0.010 0.000 0.303 61 H C -1.268 174.054 175.328 -0.010 0.000 1.042 61 H CA -0.903 55.146 56.048 0.001 0.000 1.479 61 H CB 1.242 30.995 29.762 -0.016 0.000 1.493 61 H HN 0.162 nan 8.280 nan 0.000 0.534 62 P HA -0.175 nan 4.420 nan 0.000 0.216 62 P C 1.073 178.417 177.300 0.072 0.000 1.150 62 P CA 1.051 64.144 63.100 -0.011 0.000 0.837 62 P CB 0.551 32.201 31.700 -0.083 0.000 0.786 63 Q N -0.134 119.783 119.800 0.195 0.000 2.083 63 Q HA -0.014 4.319 4.340 -0.010 0.000 0.198 63 Q C 2.583 178.643 176.000 0.100 0.000 0.969 63 Q CA 1.035 56.934 55.803 0.161 0.000 0.838 63 Q CB -1.294 27.557 28.738 0.189 0.000 0.900 63 Q HN 0.349 nan 8.270 nan 0.000 0.436 64 L N 0.962 122.261 121.223 0.127 0.000 2.017 64 L HA -0.214 4.120 4.340 -0.010 0.000 0.208 64 L C 2.039 178.924 176.870 0.024 0.000 1.073 64 L CA 1.097 55.939 54.840 0.002 0.000 0.745 64 L CB -0.602 41.434 42.059 -0.038 0.000 0.894 64 L HN 0.208 nan 8.230 nan 0.000 0.432 65 N N 0.459 119.192 118.700 0.055 0.000 2.043 65 N HA -0.191 4.543 4.740 -0.010 0.000 0.193 65 N C 1.851 177.372 175.510 0.019 0.000 1.037 65 N CA 1.784 54.853 53.050 0.032 0.000 0.851 65 N CB -0.459 38.049 38.487 0.035 0.000 1.027 65 N HN 0.331 nan 8.380 nan 0.000 0.422 66 A N 0.610 123.443 122.820 0.022 0.000 1.933 66 A HA 0.049 4.363 4.320 -0.010 0.000 0.218 66 A C 2.318 179.906 177.584 0.006 0.000 1.175 66 A CA 1.950 53.994 52.037 0.012 0.000 0.628 66 A CB -0.879 18.128 19.000 0.013 0.000 0.814 66 A HN 0.334 nan 8.150 nan 0.000 0.444 67 A N -0.591 122.231 122.820 0.004 0.000 1.933 67 A HA -0.099 4.215 4.320 -0.010 0.000 0.218 67 A C 2.259 179.839 177.584 -0.007 0.000 1.175 67 A CA 1.765 53.800 52.037 -0.004 0.000 0.628 67 A CB -0.506 18.486 19.000 -0.013 0.000 0.814 67 A HN 0.536 nan 8.150 nan 0.000 0.444 68 M N -0.864 118.731 119.600 -0.008 0.000 2.099 68 M HA -0.130 4.344 4.480 -0.010 0.000 0.262 68 M C 2.160 178.455 176.300 -0.008 0.000 1.067 68 M CA 1.601 56.895 55.300 -0.010 0.000 1.124 68 M CB -0.336 32.258 32.600 -0.011 0.000 1.353 68 M HN 0.308 nan 8.290 nan 0.000 0.410 69 K N -0.268 120.130 120.400 -0.003 0.000 2.097 69 K HA -0.075 4.239 4.320 -0.010 0.000 0.206 69 K C 2.144 178.743 176.600 -0.003 0.000 1.049 69 K CA 1.438 57.723 56.287 -0.003 0.000 0.933 69 K CB -0.137 32.363 32.500 -0.001 0.000 0.717 69 K HN 0.184 nan 8.250 nan 0.000 0.442 70 S N 1.072 116.770 115.700 -0.002 0.000 2.368 70 S HA -0.190 4.274 4.470 -0.010 0.000 0.225 70 S C 1.960 176.557 174.600 -0.005 0.000 1.030 70 S CA 1.324 59.523 58.200 -0.002 0.000 0.999 70 S CB -0.163 63.037 63.200 -0.000 0.000 0.844 70 S HN 0.254 nan 8.310 nan 0.000 0.459 71 Q N 1.280 121.075 119.800 -0.008 0.000 2.119 71 Q HA 0.070 4.404 4.340 -0.010 0.000 0.201 71 Q C 1.807 177.798 176.000 -0.015 0.000 0.972 71 Q CA 1.330 57.124 55.803 -0.014 0.000 0.847 71 Q CB -0.530 28.197 28.738 -0.019 0.000 0.903 71 Q HN 0.578 nan 8.270 nan 0.000 0.433 72 I N 0.643 121.207 120.570 -0.010 0.000 2.208 72 I HA -0.292 3.872 4.170 -0.010 0.000 0.245 72 I C 1.440 177.555 176.117 -0.005 0.000 1.097 72 I CA 1.438 62.734 61.300 -0.006 0.000 1.363 72 I CB -0.299 37.698 38.000 -0.005 0.000 1.051 72 I HN 0.203 nan 8.210 nan 0.000 0.413 73 D N 0.731 121.128 120.400 -0.005 0.000 2.178 73 D HA -0.117 4.516 4.640 -0.010 0.000 0.201 73 D C 2.116 178.413 176.300 -0.005 0.000 0.980 73 D CA 1.444 55.442 54.000 -0.003 0.000 0.842 73 D CB 0.012 40.810 40.800 -0.002 0.000 0.948 73 D HN 0.400 nan 8.370 nan 0.000 0.472 74 A N 0.214 123.030 122.820 -0.008 0.000 1.862 74 A HA 0.254 4.568 4.320 -0.010 0.000 0.211 74 A C 0.999 178.573 177.584 -0.017 0.000 1.220 74 A CA 1.040 53.071 52.037 -0.010 0.000 0.616 74 A CB 0.029 19.022 19.000 -0.012 0.000 0.878 74 A HN 0.322 nan 8.150 nan 0.000 0.453 75 M N -2.674 116.911 119.600 -0.025 0.000 2.394 75 M HA 0.239 4.713 4.480 -0.010 0.000 0.267 75 M C 0.029 176.312 176.300 -0.029 0.000 0.992 75 M CA 0.157 55.441 55.300 -0.027 0.000 0.858 75 M CB 0.904 33.476 32.600 -0.047 0.000 2.027 75 M HN 0.170 nan 8.290 nan 0.000 0.508 76 S N -0.052 115.653 115.700 0.008 0.000 2.414 76 S HA 0.093 4.557 4.470 -0.010 0.000 0.227 76 S C 0.334 174.990 174.600 0.093 0.000 1.022 76 S CA 1.311 59.528 58.200 0.028 0.000 0.958 76 S CB -0.241 62.979 63.200 0.033 0.000 0.797 76 S HN 0.950 nan 8.310 nan 0.000 0.493 77 H N -1.025 118.038 119.070 -0.012 0.000 3.038 77 H HA 0.713 5.262 4.556 -0.011 0.000 0.362 77 H C -1.742 173.592 175.328 0.010 0.000 1.167 77 H CA -0.480 55.579 56.048 0.019 0.000 1.197 77 H CB 2.057 31.905 29.762 0.144 0.000 1.840 77 H HN 0.122 nan 8.280 nan 0.000 0.540 78 V N 6.430 125.885 119.914 -0.765 0.000 2.932 78 V HA 0.373 4.487 4.120 -0.010 0.000 0.307 78 V C -0.141 175.565 176.094 -0.646 0.000 1.147 78 V CA -0.876 61.108 62.300 -0.527 0.000 0.951 78 V CB 1.732 33.441 31.823 -0.189 0.000 1.031 78 V HN 1.023 nan 8.190 nan 0.000 0.426 79 M N 4.105 123.506 119.600 -0.333 0.000 2.245 79 M HA 0.287 4.761 4.480 -0.010 0.000 0.312 79 M C -0.220 176.163 176.300 0.139 0.000 1.070 79 M CA 0.821 56.082 55.300 -0.065 0.000 1.162 79 M CB 0.105 32.698 32.600 -0.011 0.000 1.448 79 M HN 0.598 nan 8.290 nan 0.000 0.446 80 F N 0.467 120.410 119.950 -0.011 0.000 2.678 80 F HA 0.436 4.956 4.527 -0.011 0.000 0.305 80 F C 1.008 176.792 175.800 -0.025 0.000 1.090 80 F CA -0.777 57.219 58.000 -0.007 0.000 1.272 80 F CB 0.212 39.210 39.000 -0.003 0.000 1.060 80 F HN 0.761 nan 8.300 nan 0.000 0.576 81 G N -0.284 108.559 108.800 0.072 0.000 2.394 81 G HA2 0.413 4.367 3.960 -0.010 0.000 0.298 81 G HA3 0.413 4.367 3.960 -0.010 0.000 0.298 81 G C 1.042 175.912 174.900 -0.050 0.000 1.087 81 G CA 0.181 45.277 45.100 -0.008 0.000 1.035 81 G HN 0.682 nan 8.290 nan 0.000 0.420 82 G N 1.587 110.325 108.800 -0.104 0.000 2.159 82 G HA2 -0.261 3.693 3.960 -0.010 0.000 0.256 82 G HA3 -0.261 3.693 3.960 -0.010 0.000 0.256 82 G C 0.232 175.068 174.900 -0.107 0.000 0.977 82 G CA 0.542 45.585 45.100 -0.095 0.000 0.652 82 G HN 0.790 nan 8.290 nan 0.000 0.531 83 I N -0.508 119.975 120.570 -0.146 0.000 2.865 83 I HA 0.691 4.855 4.170 -0.010 0.000 0.302 83 I C -0.010 175.977 176.117 -0.215 0.000 1.140 83 I CA -0.708 60.534 61.300 -0.097 0.000 1.021 83 I CB 2.619 40.624 38.000 0.008 0.000 1.233 83 I HN 0.115 nan 8.210 nan 0.000 0.427 84 T N 3.025 117.502 114.554 -0.128 0.000 2.838 84 T HA 0.653 4.997 4.350 -0.010 0.000 0.292 84 T C -1.720 173.004 174.700 0.040 0.000 1.113 84 T CA -0.426 61.569 62.100 -0.175 0.000 1.008 84 T CB 1.378 70.100 68.868 -0.244 0.000 1.259 84 T HN 0.830 nan 8.240 nan 0.000 0.520 85 H N -0.778 118.371 119.070 0.131 0.000 3.037 85 H HA 0.603 5.153 4.556 -0.011 0.000 0.336 85 H C 0.675 176.055 175.328 0.086 0.000 1.323 85 H CA -0.426 55.678 56.048 0.093 0.000 1.159 85 H CB 1.011 30.829 29.762 0.093 0.000 1.882 85 H HN 0.691 nan 8.280 nan 0.000 0.535 86 A N 1.117 124.077 122.820 0.233 0.000 1.865 86 A HA -0.056 4.258 4.320 -0.010 0.000 0.217 86 A C -0.582 177.101 177.584 0.165 0.000 1.191 86 A CA 2.019 54.142 52.037 0.145 0.000 0.623 86 A CB -1.839 17.219 19.000 0.097 0.000 0.826 86 A HN 0.596 nan 8.150 nan 0.000 0.444 87 P HA -0.134 nan 4.420 nan 0.000 0.216 87 P C 1.642 179.048 177.300 0.177 0.000 1.150 87 P CA 2.009 65.219 63.100 0.184 0.000 0.837 87 P CB -0.112 31.680 31.700 0.154 0.000 0.786 88 A N -1.008 121.945 122.820 0.222 0.000 1.929 88 A HA -0.104 4.209 4.320 -0.010 0.000 0.216 88 A C 2.207 179.823 177.584 0.054 0.000 1.176 88 A CA 1.079 53.145 52.037 0.050 0.000 0.628 88 A CB -1.463 17.448 19.000 -0.149 0.000 0.816 88 A HN 0.089 nan 8.150 nan 0.000 0.444 89 I N -0.485 120.116 120.570 0.052 0.000 2.179 89 I HA -0.265 3.899 4.170 -0.010 0.000 0.242 89 I C 2.583 178.729 176.117 0.048 0.000 1.088 89 I CA 1.868 63.194 61.300 0.043 0.000 1.357 89 I CB -0.286 37.734 38.000 0.033 0.000 1.051 89 I HN 0.530 nan 8.210 nan 0.000 0.409 90 E N 0.971 121.204 120.200 0.056 0.000 2.110 90 E HA -0.267 4.077 4.350 -0.010 0.000 0.193 90 E C 2.220 178.850 176.600 0.050 0.000 0.988 90 E CA 1.161 57.591 56.400 0.050 0.000 0.804 90 E CB 0.025 29.755 29.700 0.050 0.000 0.745 90 E HN 0.309 nan 8.360 nan 0.000 0.458 91 L N 0.614 121.868 121.223 0.052 0.000 2.027 91 L HA -0.131 4.203 4.340 -0.010 0.000 0.206 91 L C 2.274 179.179 176.870 0.059 0.000 1.074 91 L CA 1.632 56.502 54.840 0.050 0.000 0.745 91 L CB -0.684 41.398 42.059 0.039 0.000 0.898 91 L HN 0.281 nan 8.230 nan 0.000 0.433 92 C N -0.290 119.042 119.300 0.055 0.000 2.422 92 C HA -0.094 4.360 4.460 -0.010 0.000 0.279 92 C C 2.753 177.775 174.990 0.052 0.000 1.305 92 C CA 0.650 59.701 59.018 0.055 0.000 1.757 92 C CB -1.143 26.630 27.740 0.054 0.000 1.962 92 C HN 0.506 nan 8.230 nan 0.000 0.499 93 R N 1.129 121.659 120.500 0.049 0.000 2.073 93 R HA -0.140 4.194 4.340 -0.010 0.000 0.234 93 R C 2.259 178.595 176.300 0.059 0.000 1.134 93 R CA 1.445 57.573 56.100 0.047 0.000 0.952 93 R CB -0.247 30.079 30.300 0.042 0.000 0.850 93 R HN 0.585 nan 8.270 nan 0.000 0.433 94 K N 0.587 121.029 120.400 0.070 0.000 2.026 94 K HA -0.109 4.205 4.320 -0.010 0.000 0.208 94 K C 2.173 178.843 176.600 0.118 0.000 1.048 94 K CA 1.242 57.584 56.287 0.092 0.000 0.929 94 K CB -0.204 32.351 32.500 0.093 0.000 0.713 94 K HN 0.099 nan 8.250 nan 0.000 0.439 95 L N 0.598 121.891 121.223 0.118 0.000 2.012 95 L HA -0.233 4.101 4.340 -0.010 0.000 0.210 95 L C 2.386 179.295 176.870 0.064 0.000 1.073 95 L CA 1.094 56.009 54.840 0.124 0.000 0.748 95 L CB -0.658 41.467 42.059 0.109 0.000 0.891 95 L HN 0.016 nan 8.230 nan 0.000 0.431 96 V N 0.148 120.089 119.914 0.046 0.000 2.287 96 V HA -0.333 3.781 4.120 -0.010 0.000 0.248 96 V C 2.753 178.866 176.094 0.031 0.000 1.053 96 V CA 1.970 64.283 62.300 0.022 0.000 1.027 96 V CB -0.914 30.922 31.823 0.022 0.000 0.646 96 V HN 0.511 nan 8.190 nan 0.000 0.447 97 A N 0.513 123.366 122.820 0.055 0.000 1.930 97 A HA -0.214 4.100 4.320 -0.010 0.000 0.217 97 A C 2.240 179.876 177.584 0.086 0.000 1.175 97 A CA 2.212 54.287 52.037 0.063 0.000 0.627 97 A CB -0.446 18.595 19.000 0.068 0.000 0.815 97 A HN 0.684 nan 8.150 nan 0.000 0.443 98 M N -0.569 119.106 119.600 0.125 0.000 2.514 98 M HA 0.091 4.565 4.480 -0.010 0.000 0.258 98 M C 0.760 177.189 176.300 0.216 0.000 1.119 98 M CA 1.032 56.450 55.300 0.197 0.000 1.111 98 M CB -0.659 32.104 32.600 0.272 0.000 1.390 98 M HN 0.307 nan 8.290 nan 0.000 0.475 99 T N -0.331 114.255 114.554 0.052 0.000 2.881 99 T HA 0.610 4.954 4.350 -0.010 0.000 0.278 99 T C -2.647 172.021 174.700 -0.054 0.000 0.982 99 T CA -1.728 60.300 62.100 -0.119 0.000 0.989 99 T CB 0.523 69.214 68.868 -0.295 0.000 1.058 99 T HN 0.018 nan 8.240 nan 0.000 0.529 100 P HA 0.015 nan 4.420 nan 0.000 0.267 100 P C 1.063 178.341 177.300 -0.037 0.000 1.201 100 P CA -0.225 62.852 63.100 -0.039 0.000 0.775 100 P CB 0.418 32.087 31.700 -0.051 0.000 0.854 101 Q N 3.530 123.319 119.800 -0.018 0.000 2.096 101 Q HA -0.190 4.144 4.340 -0.010 0.000 0.208 101 Q C -0.927 175.059 176.000 -0.024 0.000 0.993 101 Q CA 2.612 58.407 55.803 -0.014 0.000 0.862 101 Q CB -1.957 26.778 28.738 -0.006 0.000 0.915 101 Q HN 0.378 nan 8.270 nan 0.000 0.416 102 P HA -0.001 nan 4.420 nan 0.000 0.226 102 P C -0.101 177.168 177.300 -0.052 0.000 1.153 102 P CA 0.700 63.777 63.100 -0.039 0.000 0.777 102 P CB -0.126 31.549 31.700 -0.041 0.000 0.794 103 L N 1.266 122.451 121.223 -0.063 0.000 2.334 103 L HA 0.156 4.490 4.340 -0.010 0.000 0.286 103 L C 1.094 177.931 176.870 -0.056 0.000 1.108 103 L CA 0.162 54.956 54.840 -0.077 0.000 0.875 103 L CB -0.134 41.857 42.059 -0.113 0.000 1.246 103 L HN 0.104 nan 8.230 nan 0.000 0.439 104 E N 0.492 120.666 120.200 -0.043 0.000 2.759 104 E HA 0.192 4.536 4.350 -0.010 0.000 0.220 104 E C -0.498 176.094 176.600 -0.013 0.000 0.974 104 E CA -0.362 56.024 56.400 -0.023 0.000 1.148 104 E CB 0.502 30.191 29.700 -0.017 0.000 1.059 104 E HN 0.371 nan 8.360 nan 0.000 0.493 105 C N 1.586 120.874 119.300 -0.019 0.000 2.364 105 C HA 0.612 5.066 4.460 -0.010 0.000 0.324 105 C C -0.105 174.895 174.990 0.016 0.000 1.234 105 C CA -0.727 58.291 59.018 -0.000 0.000 1.417 105 C CB 1.107 28.840 27.740 -0.011 0.000 2.101 105 C HN 0.227 nan 8.230 nan 0.000 0.466 106 V N 3.354 123.297 119.914 0.049 0.000 2.459 106 V HA 0.472 4.586 4.120 -0.010 0.000 0.295 106 V C -0.599 175.580 176.094 0.142 0.000 1.029 106 V CA -0.408 61.938 62.300 0.077 0.000 0.874 106 V CB 1.509 33.369 31.823 0.061 0.000 0.985 106 V HN 0.758 nan 8.190 nan 0.000 0.438 107 F N 5.557 125.520 119.950 0.021 0.000 2.382 107 F HA 0.619 5.139 4.527 -0.012 0.000 0.361 107 F C -0.297 175.541 175.800 0.063 0.000 1.109 107 F CA -0.546 57.495 58.000 0.069 0.000 1.031 107 F CB 0.855 39.882 39.000 0.046 0.000 1.234 107 F HN 0.332 nan 8.300 nan 0.000 0.445 108 L N 5.981 127.122 121.223 -0.138 0.000 2.371 108 L HA 0.724 5.058 4.340 -0.010 0.000 0.272 108 L C 0.193 177.033 176.870 -0.050 0.000 1.124 108 L CA -0.287 54.513 54.840 -0.067 0.000 0.816 108 L CB 1.075 43.039 42.059 -0.158 0.000 1.129 108 L HN 0.768 nan 8.230 nan 0.000 0.448 109 A N 1.503 124.378 122.820 0.092 0.000 2.524 109 A HA 0.546 4.859 4.320 -0.010 0.000 0.289 109 A C -0.450 177.192 177.584 0.097 0.000 1.248 109 A CA -0.432 51.699 52.037 0.156 0.000 0.712 109 A CB 1.006 20.175 19.000 0.282 0.000 1.312 109 A HN 0.738 nan 8.150 nan 0.000 0.441 110 D N -0.197 120.269 120.400 0.110 0.000 2.277 110 D HA 0.199 4.833 4.640 -0.010 0.000 0.209 110 D C 0.866 177.192 176.300 0.044 0.000 0.970 110 D CA 1.197 55.235 54.000 0.063 0.000 0.874 110 D CB 0.048 40.889 40.800 0.067 0.000 0.982 110 D HN 0.632 nan 8.370 nan 0.000 0.504 111 S N -1.584 114.151 115.700 0.059 0.000 2.627 111 S HA 0.596 5.060 4.470 -0.010 0.000 0.283 111 S C 1.230 175.859 174.600 0.047 0.000 1.127 111 S CA -0.500 57.724 58.200 0.040 0.000 0.863 111 S CB 1.552 64.767 63.200 0.025 0.000 1.121 111 S HN 0.035 nan 8.310 nan 0.000 0.479 112 G N 1.404 110.226 108.800 0.037 0.000 2.446 112 G HA2 -0.126 3.827 3.960 -0.010 0.000 0.217 112 G HA3 -0.126 3.827 3.960 -0.010 0.000 0.217 112 G C 1.346 176.254 174.900 0.014 0.000 1.168 112 G CA 1.133 46.256 45.100 0.039 0.000 0.771 112 G HN 0.783 nan 8.290 nan 0.000 0.551 113 S N 0.067 115.763 115.700 -0.007 0.000 2.374 113 S HA -0.150 4.314 4.470 -0.010 0.000 0.227 113 S C 2.480 177.071 174.600 -0.015 0.000 1.037 113 S CA 1.322 59.500 58.200 -0.036 0.000 1.024 113 S CB -0.324 62.850 63.200 -0.044 0.000 0.861 113 S HN 0.198 nan 8.310 nan 0.000 0.456 114 V N 1.909 121.835 119.914 0.020 0.000 2.427 114 V HA -0.181 3.933 4.120 -0.010 0.000 0.248 114 V C 2.632 178.726 176.094 -0.000 0.000 1.051 114 V CA 1.546 63.874 62.300 0.047 0.000 1.048 114 V CB -1.265 30.626 31.823 0.113 0.000 0.666 114 V HN 0.549 nan 8.190 nan 0.000 0.456 115 A N -0.217 122.614 122.820 0.018 0.000 1.940 115 A HA -0.165 4.149 4.320 -0.010 0.000 0.219 115 A C 2.390 179.944 177.584 -0.050 0.000 1.176 115 A CA 2.168 54.209 52.037 0.006 0.000 0.631 115 A CB -0.595 18.429 19.000 0.041 0.000 0.814 115 A HN 0.354 nan 8.150 nan 0.000 0.446 116 V N 0.060 119.943 119.914 -0.051 0.000 2.379 116 V HA -0.164 3.949 4.120 -0.010 0.000 0.245 116 V C 2.465 178.490 176.094 -0.115 0.000 1.044 116 V CA 1.823 64.069 62.300 -0.090 0.000 1.036 116 V CB -0.666 31.107 31.823 -0.084 0.000 0.664 116 V HN 0.527 nan 8.190 nan 0.000 0.453 117 E N 0.108 120.258 120.200 -0.083 0.000 2.130 117 E HA -0.197 4.146 4.350 -0.010 0.000 0.196 117 E C 2.304 178.859 176.600 -0.074 0.000 0.998 117 E CA 1.403 57.770 56.400 -0.056 0.000 0.806 117 E CB -0.379 29.331 29.700 0.018 0.000 0.738 117 E HN 0.467 nan 8.360 nan 0.000 0.459 118 V N 1.358 121.174 119.914 -0.165 0.000 2.358 118 V HA -0.227 3.887 4.120 -0.010 0.000 0.246 118 V C 2.419 178.417 176.094 -0.159 0.000 1.047 118 V CA 1.686 63.850 62.300 -0.226 0.000 1.035 118 V CB -0.690 30.894 31.823 -0.399 0.000 0.658 118 V HN 0.257 nan 8.190 nan 0.000 0.452 119 A N -0.653 122.075 122.820 -0.154 0.000 1.902 119 A HA -0.231 4.082 4.320 -0.010 0.000 0.217 119 A C 2.223 179.775 177.584 -0.053 0.000 1.181 119 A CA 2.179 54.133 52.037 -0.138 0.000 0.623 119 A CB -0.451 18.475 19.000 -0.124 0.000 0.818 119 A HN 0.494 nan 8.150 nan 0.000 0.443 120 M N -1.018 118.549 119.600 -0.055 0.000 2.175 120 M HA -0.126 4.348 4.480 -0.010 0.000 0.264 120 M C 2.146 178.558 176.300 0.188 0.000 1.063 120 M CA 1.570 56.884 55.300 0.024 0.000 1.119 120 M CB -0.277 32.154 32.600 -0.281 0.000 1.377 120 M HN 0.303 nan 8.290 nan 0.000 0.415 121 K N 0.099 120.582 120.400 0.138 0.000 2.097 121 K HA -0.074 4.240 4.320 -0.010 0.000 0.206 121 K C 1.913 178.677 176.600 0.273 0.000 1.049 121 K CA 1.315 57.744 56.287 0.237 0.000 0.933 121 K CB -0.085 32.590 32.500 0.291 0.000 0.717 121 K HN 0.313 nan 8.250 nan 0.000 0.442 122 M N 0.063 119.727 119.600 0.107 0.000 2.086 122 M HA -0.187 4.287 4.480 -0.010 0.000 0.261 122 M C 2.393 178.708 176.300 0.026 0.000 1.067 122 M CA 1.721 56.972 55.300 -0.082 0.000 1.116 122 M CB -0.327 32.056 32.600 -0.362 0.000 1.348 122 M HN 0.217 nan 8.290 nan 0.000 0.407 123 A N 0.571 123.434 122.820 0.072 0.000 1.883 123 A HA -0.150 4.163 4.320 -0.010 0.000 0.217 123 A C 2.086 179.814 177.584 0.240 0.000 1.186 123 A CA 1.511 53.621 52.037 0.123 0.000 0.624 123 A CB -1.042 18.081 19.000 0.205 0.000 0.822 123 A HN 0.464 nan 8.150 nan 0.000 0.444 124 L N -1.121 120.257 121.223 0.257 0.000 2.046 124 L HA -0.243 4.091 4.340 -0.010 0.000 0.208 124 L C 2.902 179.892 176.870 0.201 0.000 1.077 124 L CA 1.658 56.640 54.840 0.237 0.000 0.747 124 L CB -0.620 41.568 42.059 0.215 0.000 0.896 124 L HN 0.497 nan 8.230 nan 0.000 0.432 125 Q N -1.161 118.749 119.800 0.182 0.000 2.167 125 Q HA -0.225 4.109 4.340 -0.010 0.000 0.202 125 Q C 2.105 178.160 176.000 0.092 0.000 0.970 125 Q CA 1.492 57.382 55.803 0.146 0.000 0.855 125 Q CB -0.087 28.771 28.738 0.201 0.000 0.911 125 Q HN 0.459 nan 8.270 nan 0.000 0.438 126 Y N -0.481 119.769 120.300 -0.084 0.000 2.089 126 Y HA -0.275 4.270 4.550 -0.008 0.000 0.282 126 Y C 1.521 177.250 175.900 -0.285 0.000 1.139 126 Y CA 1.870 59.812 58.100 -0.264 0.000 1.123 126 Y CB -0.537 37.651 38.460 -0.454 0.000 0.980 126 Y HN 0.117 nan 8.280 nan 0.000 0.493 127 W N 0.570 121.902 121.300 0.054 0.000 2.363 127 W HA -0.191 4.462 4.660 -0.012 0.000 0.296 127 W C 2.687 179.154 176.519 -0.086 0.000 1.212 127 W CA 1.196 58.506 57.345 -0.058 0.000 1.260 127 W CB -0.529 28.934 29.460 0.005 0.000 1.131 127 W HN 0.124 nan 8.180 nan 0.000 0.530 128 Q N 0.967 120.853 119.800 0.143 0.000 2.096 128 Q HA -0.215 4.119 4.340 -0.010 0.000 0.204 128 Q C 2.237 178.242 176.000 0.009 0.000 0.982 128 Q CA 2.158 58.005 55.803 0.074 0.000 0.850 128 Q CB -0.605 28.173 28.738 0.067 0.000 0.901 128 Q HN 0.302 nan 8.270 nan 0.000 0.422 129 A N 0.542 123.330 122.820 -0.053 0.000 2.015 129 A HA -0.115 4.198 4.320 -0.010 0.000 0.219 129 A C 1.872 179.381 177.584 -0.126 0.000 1.163 129 A CA 1.261 53.243 52.037 -0.092 0.000 0.646 129 A CB -0.171 18.753 19.000 -0.126 0.000 0.806 129 A HN 0.313 nan 8.150 nan 0.000 0.448 130 K N -1.369 118.929 120.400 -0.170 0.000 2.444 130 K HA 0.228 4.541 4.320 -0.010 0.000 0.193 130 K C 0.926 177.528 176.600 0.003 0.000 1.024 130 K CA 0.430 56.641 56.287 -0.126 0.000 1.077 130 K CB 0.036 32.417 32.500 -0.198 0.000 0.833 130 K HN 0.596 nan 8.250 nan 0.000 0.517 131 G N 2.120 110.934 108.800 0.023 0.000 2.160 131 G HA2 -0.291 3.663 3.960 -0.010 0.000 0.251 131 G HA3 -0.291 3.663 3.960 -0.010 0.000 0.251 131 G C -0.380 174.557 174.900 0.062 0.000 1.008 131 G CA 0.097 45.219 45.100 0.037 0.000 0.724 131 G HN 0.392 nan 8.290 nan 0.000 0.514 132 E N -0.056 120.213 120.200 0.116 0.000 2.166 132 E HA 0.632 4.976 4.350 -0.010 0.000 0.275 132 E C 0.548 177.165 176.600 0.028 0.000 0.941 132 E CA -0.283 56.165 56.400 0.079 0.000 0.784 132 E CB 1.143 30.916 29.700 0.122 0.000 1.115 132 E HN 0.573 nan 8.360 nan 0.000 0.399 133 A N 5.272 128.076 122.820 -0.026 0.000 2.797 133 A HA 0.174 4.488 4.320 -0.010 0.000 0.296 133 A C -0.199 177.303 177.584 -0.137 0.000 1.580 133 A CA 0.150 52.159 52.037 -0.047 0.000 1.277 133 A CB -0.252 18.732 19.000 -0.026 0.000 1.101 133 A HN 0.530 nan 8.150 nan 0.000 0.562 134 R N 1.628 122.033 120.500 -0.158 0.000 2.468 134 R HA 0.367 4.701 4.340 -0.010 0.000 0.302 134 R C -0.496 175.676 176.300 -0.214 0.000 1.041 134 R CA -0.156 55.753 56.100 -0.318 0.000 0.899 134 R CB 1.345 31.226 30.300 -0.699 0.000 1.167 134 R HN 0.791 nan 8.270 nan 0.000 0.483 135 Q N 1.129 120.793 119.800 -0.226 0.000 2.073 135 Q HA 0.212 4.546 4.340 -0.010 0.000 0.215 135 Q C -0.158 175.706 176.000 -0.227 0.000 0.776 135 Q CA -0.343 55.358 55.803 -0.170 0.000 1.008 135 Q CB 1.212 29.913 28.738 -0.061 0.000 1.196 135 Q HN 0.161 nan 8.270 nan 0.000 0.458 136 R N 0.247 120.545 120.500 -0.336 0.000 2.486 136 R HA 0.432 4.766 4.340 -0.010 0.000 0.286 136 R C -0.706 175.292 176.300 -0.504 0.000 0.999 136 R CA -0.218 55.704 56.100 -0.296 0.000 0.993 136 R CB 0.430 30.550 30.300 -0.299 0.000 1.084 136 R HN -0.072 nan 8.270 nan 0.000 0.487 137 F N 1.492 121.330 119.950 -0.185 0.000 2.469 137 F HA 0.361 4.881 4.527 -0.012 0.000 0.332 137 F C 0.128 175.758 175.800 -0.284 0.000 1.103 137 F CA -1.122 56.758 58.000 -0.201 0.000 0.979 137 F CB 1.367 40.257 39.000 -0.183 0.000 1.137 137 F HN 0.163 nan 8.300 nan 0.000 0.463 138 L N 3.104 124.252 121.223 -0.125 0.000 2.296 138 L HA 0.730 5.064 4.340 -0.010 0.000 0.286 138 L C -0.271 176.493 176.870 -0.177 0.000 1.023 138 L CA 0.308 55.019 54.840 -0.215 0.000 0.812 138 L CB 1.277 43.182 42.059 -0.257 0.000 1.223 138 L HN 0.685 nan 8.230 nan 0.000 0.421 139 T N 3.274 117.686 114.554 -0.236 0.000 2.696 139 T HA 0.619 4.963 4.350 -0.010 0.000 0.291 139 T C -1.102 173.593 174.700 -0.009 0.000 1.095 139 T CA -0.405 61.588 62.100 -0.178 0.000 1.026 139 T CB 0.569 69.346 68.868 -0.151 0.000 1.390 139 T HN 0.205 nan 8.240 nan 0.000 0.513 140 F N 1.912 121.917 119.950 0.092 0.000 2.399 140 F HA 0.613 5.132 4.527 -0.014 0.000 0.328 140 F C 1.326 177.243 175.800 0.195 0.000 1.084 140 F CA -1.231 56.814 58.000 0.075 0.000 1.053 140 F CB 0.756 39.723 39.000 -0.055 0.000 1.209 140 F HN 0.417 nan 8.300 nan 0.000 0.502 141 R N 1.372 122.095 120.500 0.373 0.000 2.738 141 R HA 0.079 4.413 4.340 -0.010 0.000 0.268 141 R C 0.465 176.862 176.300 0.160 0.000 1.062 141 R CA -0.015 56.236 56.100 0.251 0.000 1.158 141 R CB 0.124 30.499 30.300 0.126 0.000 1.046 141 R HN 0.693 nan 8.270 nan 0.000 0.493 142 N N -1.262 117.503 118.700 0.109 0.000 2.800 142 N HA -0.139 4.595 4.740 -0.010 0.000 0.250 142 N C -0.140 175.443 175.510 0.122 0.000 1.078 142 N CA 1.209 54.307 53.050 0.081 0.000 0.804 142 N CB -0.925 37.581 38.487 0.033 0.000 1.135 142 N HN 0.824 nan 8.380 nan 0.000 0.565 143 G N -0.394 108.512 108.800 0.177 0.000 2.425 143 G HA2 0.474 4.428 3.960 -0.010 0.000 0.302 143 G HA3 0.474 4.428 3.960 -0.010 0.000 0.302 143 G C -1.184 173.735 174.900 0.033 0.000 1.159 143 G CA -0.229 44.941 45.100 0.116 0.000 0.865 143 G HN 0.215 nan 8.290 nan 0.000 0.515 144 Y N 0.797 120.895 120.300 -0.335 0.000 2.373 144 Y HA 0.482 5.025 4.550 -0.012 0.000 0.336 144 Y C 0.144 175.721 175.900 -0.537 0.000 0.979 144 Y CA -1.015 56.919 58.100 -0.277 0.000 1.080 144 Y CB 1.647 40.044 38.460 -0.106 0.000 1.190 144 Y HN 0.608 nan 8.280 nan 0.000 0.446 145 H N 3.703 122.391 119.070 -0.638 0.000 3.233 145 H HA 0.476 5.025 4.556 -0.012 0.000 0.263 145 H C 0.504 175.473 175.328 -0.598 0.000 1.168 145 H CA 0.365 56.134 56.048 -0.466 0.000 1.159 145 H CB 1.101 30.730 29.762 -0.222 0.000 1.593 145 H HN 0.864 nan 8.280 nan 0.000 0.580 146 G N 0.601 108.773 108.800 -1.046 0.000 2.355 146 G HA2 -0.148 3.806 3.960 -0.010 0.000 0.619 146 G HA3 -0.148 3.806 3.960 -0.010 0.000 0.619 146 G C -0.795 173.946 174.900 -0.265 0.000 1.337 146 G CA -0.422 44.374 45.100 -0.507 0.000 0.993 146 G HN 0.050 nan 8.290 nan 0.000 0.599 147 D N -0.133 120.220 120.400 -0.078 0.000 2.389 147 D HA 0.192 4.826 4.640 -0.010 0.000 0.206 147 D C 1.822 178.000 176.300 -0.202 0.000 1.055 147 D CA 1.274 55.247 54.000 -0.045 0.000 0.856 147 D CB 0.490 41.298 40.800 0.013 0.000 0.957 147 D HN 0.776 nan 8.370 nan 0.000 0.509 148 T N -2.621 111.827 114.554 -0.177 0.000 2.849 148 T HA 0.194 4.538 4.350 -0.010 0.000 0.284 148 T C 1.425 175.997 174.700 -0.212 0.000 1.004 148 T CA -0.594 61.379 62.100 -0.212 0.000 1.021 148 T CB 0.645 69.463 68.868 -0.083 0.000 1.013 148 T HN -0.143 nan 8.240 nan 0.000 0.527 149 F N 1.093 120.967 119.950 -0.126 0.000 2.091 149 F HA 0.007 4.528 4.527 -0.010 0.000 0.299 149 F C 2.814 178.547 175.800 -0.111 0.000 1.103 149 F CA 1.730 59.646 58.000 -0.140 0.000 1.228 149 F CB -0.740 38.219 39.000 -0.068 0.000 0.984 149 F HN 0.828 nan 8.300 nan 0.000 0.477 150 G N -0.744 108.110 108.800 0.090 0.000 2.404 150 G HA2 -0.192 3.762 3.960 -0.010 0.000 0.215 150 G HA3 -0.192 3.762 3.960 -0.010 0.000 0.215 150 G C 1.828 176.672 174.900 -0.093 0.000 1.174 150 G CA 0.758 45.847 45.100 -0.019 0.000 0.780 150 G HN 0.458 nan 8.290 nan 0.000 0.537 151 A N 0.814 123.580 122.820 -0.089 0.000 1.883 151 A HA -0.050 4.264 4.320 -0.010 0.000 0.217 151 A C 2.464 180.022 177.584 -0.044 0.000 1.186 151 A CA 1.975 53.951 52.037 -0.102 0.000 0.624 151 A CB -0.452 18.476 19.000 -0.121 0.000 0.822 151 A HN 0.372 nan 8.150 nan 0.000 0.444 152 M N 0.547 120.123 119.600 -0.041 0.000 2.144 152 M HA -0.181 4.293 4.480 -0.010 0.000 0.260 152 M C 2.282 178.672 176.300 0.149 0.000 1.067 152 M CA 1.826 57.151 55.300 0.041 0.000 1.095 152 M CB -0.437 32.100 32.600 -0.105 0.000 1.365 152 M HN 0.650 nan 8.290 nan 0.000 0.406 153 S N -0.162 115.575 115.700 0.062 0.000 2.547 153 S HA -0.026 4.438 4.470 -0.010 0.000 0.235 153 S C 1.245 175.998 174.600 0.256 0.000 0.980 153 S CA 0.873 59.134 58.200 0.102 0.000 0.941 153 S CB -0.670 62.547 63.200 0.029 0.000 0.763 153 S HN 0.465 nan 8.310 nan 0.000 0.532 154 V N -2.818 117.229 119.914 0.222 0.000 3.346 154 V HA 0.483 4.597 4.120 -0.010 0.000 0.309 154 V C 0.639 177.018 176.094 0.475 0.000 1.457 154 V CA -1.028 61.418 62.300 0.243 0.000 1.069 154 V CB -1.313 30.475 31.823 -0.059 0.000 0.944 154 V HN 0.469 nan 8.190 nan 0.000 0.449 155 C N 1.447 121.018 119.300 0.452 0.000 2.520 155 C HA 0.417 4.871 4.460 -0.010 0.000 0.376 155 C C 0.760 175.928 174.990 0.297 0.000 1.268 155 C CA -0.026 59.203 59.018 0.353 0.000 2.414 155 C CB 0.524 28.440 27.740 0.294 0.000 2.521 155 C HN 0.707 nan 8.230 nan 0.000 0.618 156 D N 1.904 122.390 120.400 0.144 0.000 2.472 156 D HA 0.065 4.699 4.640 -0.010 0.000 0.248 156 D C -1.486 174.570 176.300 -0.407 0.000 1.174 156 D CA -0.577 53.378 54.000 -0.076 0.000 0.883 156 D CB 0.794 41.586 40.800 -0.012 0.000 1.149 156 D HN 0.284 nan 8.370 nan 0.000 0.488 157 P HA -0.141 nan 4.420 nan 0.000 0.216 157 P C 0.513 177.549 177.300 -0.440 0.000 1.150 157 P CA 0.957 63.486 63.100 -0.951 0.000 0.837 157 P CB 0.241 31.557 31.700 -0.639 0.000 0.786 158 D N -1.284 118.958 120.400 -0.263 0.000 2.110 158 D HA -0.085 4.548 4.640 -0.010 0.000 0.202 158 D C 1.704 177.960 176.300 -0.073 0.000 0.975 158 D CA 0.917 54.841 54.000 -0.126 0.000 0.839 158 D CB -0.875 39.870 40.800 -0.093 0.000 0.996 158 D HN 0.058 nan 8.370 nan 0.000 0.464 159 N N 0.607 119.269 118.700 -0.064 0.000 2.149 159 N HA -0.081 4.653 4.740 -0.010 0.000 0.188 159 N C 1.465 176.994 175.510 0.032 0.000 1.019 159 N CA 0.725 53.772 53.050 -0.005 0.000 0.857 159 N CB -0.205 38.292 38.487 0.016 0.000 0.997 159 N HN -0.045 nan 8.380 nan 0.000 0.426 160 S N 0.224 115.936 115.700 0.019 0.000 2.577 160 S HA 0.257 4.720 4.470 -0.010 0.000 0.219 160 S C 0.296 175.065 174.600 0.282 0.000 0.962 160 S CA -0.201 58.105 58.200 0.176 0.000 0.921 160 S CB -0.077 63.270 63.200 0.244 0.000 0.789 160 S HN 0.277 nan 8.310 nan 0.000 0.497 161 M N 1.073 120.751 119.600 0.130 0.000 2.350 161 M HA -0.247 4.226 4.480 -0.010 0.000 0.190 161 M C 0.350 176.778 176.300 0.215 0.000 0.710 161 M CA 0.417 55.785 55.300 0.113 0.000 0.495 161 M CB -1.880 30.760 32.600 0.067 0.000 1.136 161 M HN 0.505 nan 8.290 nan 0.000 0.901 162 H N -0.488 118.669 119.070 0.145 0.000 2.489 162 H HA -0.106 4.444 4.556 -0.011 0.000 0.293 162 H C 2.128 177.513 175.328 0.096 0.000 1.066 162 H CA 1.280 57.472 56.048 0.240 0.000 1.305 162 H CB 0.227 30.105 29.762 0.193 0.000 1.386 162 H HN 0.847 nan 8.280 nan 0.000 0.551 163 S N 0.955 116.723 115.700 0.113 0.000 2.419 163 S HA -0.157 4.307 4.470 -0.010 0.000 0.235 163 S C 2.031 176.573 174.600 -0.097 0.000 1.019 163 S CA 0.763 58.974 58.200 0.018 0.000 0.982 163 S CB -0.574 62.620 63.200 -0.010 0.000 0.789 163 S HN 0.373 nan 8.310 nan 0.000 0.490 164 L N -1.128 119.908 121.223 -0.313 0.000 2.191 164 L HA -0.019 4.315 4.340 -0.010 0.000 0.212 164 L C 1.635 178.140 176.870 -0.608 0.000 1.103 164 L CA 1.237 55.669 54.840 -0.680 0.000 0.769 164 L CB -0.438 40.825 42.059 -1.327 0.000 0.908 164 L HN 0.542 nan 8.230 nan 0.000 0.438 165 W N -1.577 119.798 121.300 0.125 0.000 2.684 165 W HA 0.258 4.912 4.660 -0.010 0.000 0.381 165 W C 0.570 177.163 176.519 0.124 0.000 0.975 165 W CA -0.816 56.613 57.345 0.140 0.000 1.789 165 W CB 0.009 29.588 29.460 0.198 0.000 1.161 165 W HN -0.272 nan 8.180 nan 0.000 0.564 166 K N 1.671 122.199 120.400 0.213 0.000 2.405 166 K HA 0.193 4.506 4.320 -0.010 0.000 0.276 166 K C 1.152 177.843 176.600 0.152 0.000 1.099 166 K CA 1.616 58.001 56.287 0.163 0.000 1.120 166 K CB 0.011 32.573 32.500 0.103 0.000 0.877 166 K HN 0.418 nan 8.250 nan 0.000 0.472 167 G N 3.502 112.387 108.800 0.142 0.000 2.278 167 G HA2 -0.297 3.657 3.960 -0.010 0.000 0.210 167 G HA3 -0.297 3.657 3.960 -0.010 0.000 0.210 167 G C 0.477 175.445 174.900 0.113 0.000 1.000 167 G CA 0.087 45.253 45.100 0.110 0.000 0.635 167 G HN 0.668 nan 8.290 nan 0.000 0.495 168 Y N 0.831 121.162 120.300 0.052 0.000 2.441 168 Y HA 0.586 5.130 4.550 -0.011 0.000 0.288 168 Y C 1.456 177.315 175.900 -0.069 0.000 1.118 168 Y CA 0.238 58.319 58.100 -0.032 0.000 1.215 168 Y CB 0.294 38.720 38.460 -0.057 0.000 1.118 168 Y HN 0.168 nan 8.280 nan 0.000 0.547 169 L N 3.411 124.708 121.223 0.123 0.000 2.349 169 L HA 0.249 4.583 4.340 -0.010 0.000 0.275 169 L C -1.924 174.952 176.870 0.010 0.000 1.115 169 L CA -2.098 52.770 54.840 0.047 0.000 0.820 169 L CB 0.459 42.540 42.059 0.037 0.000 1.135 169 L HN 0.069 nan 8.230 nan 0.000 0.445 170 P HA 0.042 nan 4.420 nan 0.000 0.268 170 P C -1.013 176.330 177.300 0.071 0.000 1.208 170 P CA -0.116 62.994 63.100 0.017 0.000 0.777 170 P CB 0.480 32.197 31.700 0.028 0.000 0.875 171 E N 1.930 122.177 120.200 0.079 0.000 2.081 171 E HA 0.234 4.578 4.350 -0.010 0.000 0.276 171 E C -0.008 176.657 176.600 0.108 0.000 0.950 171 E CA -0.548 55.931 56.400 0.132 0.000 0.776 171 E CB 0.655 30.419 29.700 0.107 0.000 1.094 171 E HN 0.364 nan 8.360 nan 0.000 0.402 172 N N 2.166 120.963 118.700 0.162 0.000 2.530 172 N HA 0.424 5.157 4.740 -0.010 0.000 0.283 172 N C -0.495 174.943 175.510 -0.120 0.000 1.238 172 N CA -0.544 52.490 53.050 -0.027 0.000 0.971 172 N CB 1.024 39.447 38.487 -0.107 0.000 1.195 172 N HN 0.268 nan 8.380 nan 0.000 0.583 173 L N 1.082 122.117 121.223 -0.314 0.000 2.275 173 L HA 0.422 4.756 4.340 -0.010 0.000 0.288 173 L C -0.756 175.871 176.870 -0.405 0.000 1.046 173 L CA -0.365 54.319 54.840 -0.260 0.000 0.805 173 L CB 0.243 42.120 42.059 -0.304 0.000 1.193 173 L HN 0.299 nan 8.230 nan 0.000 0.426 174 F N 2.258 122.221 119.950 0.023 0.000 2.382 174 F HA 0.536 5.057 4.527 -0.010 0.000 0.361 174 F C 0.637 176.489 175.800 0.088 0.000 1.109 174 F CA -0.536 57.507 58.000 0.071 0.000 1.031 174 F CB 1.381 40.429 39.000 0.080 0.000 1.234 174 F HN 0.479 nan 8.300 nan 0.000 0.445 175 A N 4.697 127.662 122.820 0.241 0.000 2.304 175 A HA 0.679 4.992 4.320 -0.010 0.000 0.271 175 A C -2.470 175.274 177.584 0.267 0.000 1.091 175 A CA -1.657 50.544 52.037 0.272 0.000 0.812 175 A CB 0.015 19.261 19.000 0.409 0.000 1.056 175 A HN 0.404 nan 8.150 nan 0.000 0.489 176 P HA 0.193 nan 4.420 nan 0.000 0.266 176 P C -0.153 177.084 177.300 -0.105 0.000 1.193 176 P CA 0.446 63.584 63.100 0.062 0.000 0.770 176 P CB 0.389 32.126 31.700 0.060 0.000 0.836 177 A N 5.436 128.169 122.820 -0.146 0.000 2.540 177 A HA 0.252 4.566 4.320 -0.010 0.000 0.239 177 A C -1.942 175.320 177.584 -0.538 0.000 1.061 177 A CA -0.878 50.955 52.037 -0.340 0.000 0.758 177 A CB -1.286 17.610 19.000 -0.173 0.000 0.991 177 A HN 0.402 nan 8.150 nan 0.000 0.502 178 P HA 0.047 nan 4.420 nan 0.000 0.266 178 P C 0.170 177.288 177.300 -0.305 0.000 1.215 178 P CA 0.166 62.678 63.100 -0.979 0.000 0.763 178 P CB 0.729 31.366 31.700 -1.773 0.000 0.806 179 Q N 1.081 120.850 119.800 -0.052 0.000 2.107 179 Q HA 0.026 4.360 4.340 -0.010 0.000 0.195 179 Q C 0.505 176.560 176.000 0.092 0.000 0.964 179 Q CA 0.855 56.663 55.803 0.009 0.000 0.833 179 Q CB -0.763 27.971 28.738 -0.006 0.000 0.910 179 Q HN 0.425 nan 8.270 nan 0.000 0.465 180 S N 2.274 118.078 115.700 0.174 0.000 2.593 180 S HA 0.003 4.467 4.470 -0.010 0.000 0.300 180 S C 0.270 175.066 174.600 0.327 0.000 1.267 180 S CA 0.252 58.594 58.200 0.236 0.000 1.065 180 S CB 0.296 63.694 63.200 0.330 0.000 0.807 180 S HN 0.141 nan 8.310 nan 0.000 0.499 181 R N 1.360 122.010 120.500 0.251 0.000 2.500 181 R HA 0.383 4.717 4.340 -0.010 0.000 0.277 181 R C 0.555 176.964 176.300 0.181 0.000 1.026 181 R CA -0.942 55.274 56.100 0.193 0.000 1.058 181 R CB 0.421 30.784 30.300 0.105 0.000 1.078 181 R HN 0.507 nan 8.270 nan 0.000 0.509 185 E N 0.111 120.438 120.200 0.212 0.000 2.283 185 E HA 0.262 4.606 4.350 -0.010 0.000 0.271 185 E C -0.611 176.105 176.600 0.192 0.000 1.031 185 E CA -0.765 55.761 56.400 0.210 0.000 0.868 185 E CB 2.114 31.884 29.700 0.116 0.000 1.094 185 E HN 0.507 nan 8.360 nan 0.000 0.401 186 W N 3.458 124.691 121.300 -0.112 0.000 2.316 186 W HA 0.168 4.827 4.660 -0.001 0.000 0.311 186 W C -0.959 175.463 176.519 -0.161 0.000 1.217 186 W CA -0.303 56.876 57.345 -0.277 0.000 1.199 186 W CB 1.114 30.271 29.460 -0.504 0.000 1.202 186 W HN 0.461 nan 8.180 nan 0.000 0.528 187 D N 4.506 124.364 120.400 -0.904 0.000 2.425 187 D HA 0.059 4.693 4.640 -0.010 0.000 0.240 187 D C 0.753 176.423 176.300 -1.050 0.000 1.080 187 D CA -0.186 53.381 54.000 -0.721 0.000 0.836 187 D CB 1.607 42.164 40.800 -0.406 0.000 1.125 187 D HN 0.462 nan 8.370 nan 0.000 0.525 188 E N 2.784 122.583 120.200 -0.667 0.000 2.160 188 E HA -0.166 4.177 4.350 -0.010 0.000 0.195 188 E C 1.731 178.131 176.600 -0.334 0.000 0.991 188 E CA 0.983 57.125 56.400 -0.431 0.000 0.810 188 E CB 0.056 29.686 29.700 -0.117 0.000 0.742 188 E HN 0.480 nan 8.360 nan 0.000 0.466 189 R N 0.261 120.599 120.500 -0.271 0.000 2.193 189 R HA -0.164 4.170 4.340 -0.010 0.000 0.229 189 R C 1.431 177.640 176.300 -0.153 0.000 1.110 189 R CA 1.434 57.437 56.100 -0.162 0.000 0.988 189 R CB -0.196 30.032 30.300 -0.121 0.000 0.871 189 R HN 0.126 nan 8.270 nan 0.000 0.458 190 D N 0.225 120.456 120.400 -0.282 0.000 2.182 190 D HA -0.179 4.455 4.640 -0.010 0.000 0.201 190 D C 1.488 177.814 176.300 0.044 0.000 0.986 190 D CA 1.106 55.018 54.000 -0.148 0.000 0.847 190 D CB 0.097 40.685 40.800 -0.353 0.000 0.942 190 D HN 0.216 nan 8.370 nan 0.000 0.467 191 M N -0.235 119.279 119.600 -0.142 0.000 2.562 191 M HA -0.035 4.439 4.480 -0.010 0.000 0.257 191 M C 1.968 178.370 176.300 0.170 0.000 1.099 191 M CA 0.182 55.499 55.300 0.029 0.000 1.099 191 M CB -0.182 32.367 32.600 -0.085 0.000 1.427 191 M HN -0.055 nan 8.290 nan 0.000 0.489 192 V N 0.606 120.589 119.914 0.114 0.000 2.214 192 V HA -0.243 3.871 4.120 -0.010 0.000 0.247 192 V C 2.612 178.809 176.094 0.171 0.000 1.051 192 V CA 2.316 64.685 62.300 0.116 0.000 1.003 192 V CB -1.910 29.950 31.823 0.062 0.000 0.635 192 V HN 0.526 nan 8.190 nan 0.000 0.447 193 G N -0.422 108.489 108.800 0.184 0.000 2.843 193 G HA2 -0.450 3.503 3.960 -0.010 0.000 0.232 193 G HA3 -0.450 3.503 3.960 -0.010 0.000 0.232 193 G C 1.529 176.574 174.900 0.242 0.000 1.186 193 G CA 1.887 47.110 45.100 0.206 0.000 0.766 193 G HN 0.483 nan 8.290 nan 0.000 0.647 194 F N 2.402 122.487 119.950 0.225 0.000 2.095 194 F HA -0.002 4.521 4.527 -0.007 0.000 0.298 194 F C 2.943 178.856 175.800 0.189 0.000 1.104 194 F CA 2.059 60.213 58.000 0.255 0.000 1.232 194 F CB -0.355 38.911 39.000 0.443 0.000 0.987 194 F HN 0.267 nan 8.300 nan 0.000 0.475 195 A N 0.270 123.328 122.820 0.396 0.000 1.902 195 A HA -0.221 4.093 4.320 -0.010 0.000 0.217 195 A C 2.274 179.925 177.584 0.112 0.000 1.181 195 A CA 1.766 53.949 52.037 0.243 0.000 0.623 195 A CB -0.888 18.237 19.000 0.209 0.000 0.818 195 A HN 0.484 nan 8.150 nan 0.000 0.443 196 R N -0.313 120.250 120.500 0.104 0.000 2.083 196 R HA -0.108 4.226 4.340 -0.010 0.000 0.237 196 R C 1.999 178.327 176.300 0.046 0.000 1.137 196 R CA 1.804 57.944 56.100 0.067 0.000 0.951 196 R CB -0.483 29.861 30.300 0.073 0.000 0.851 196 R HN 0.506 nan 8.270 nan 0.000 0.434 197 L N 0.010 121.253 121.223 0.033 0.000 2.017 197 L HA -0.208 4.125 4.340 -0.010 0.000 0.208 197 L C 2.673 179.543 176.870 -0.001 0.000 1.073 197 L CA 1.272 56.135 54.840 0.038 0.000 0.745 197 L CB -0.418 41.606 42.059 -0.058 0.000 0.894 197 L HN 0.323 nan 8.230 nan 0.000 0.432 198 M N 0.202 119.733 119.600 -0.114 0.000 2.080 198 M HA -0.194 4.279 4.480 -0.010 0.000 0.260 198 M C 2.289 178.585 176.300 -0.008 0.000 1.068 198 M CA 2.166 57.411 55.300 -0.091 0.000 1.109 198 M CB -0.581 31.979 32.600 -0.067 0.000 1.342 198 M HN 0.203 nan 8.290 nan 0.000 0.405 199 A N -0.552 122.274 122.820 0.009 0.000 1.902 199 A HA 0.044 4.357 4.320 -0.010 0.000 0.217 199 A C 2.321 179.893 177.584 -0.020 0.000 1.181 199 A CA 2.162 54.203 52.037 0.007 0.000 0.623 199 A CB -1.398 17.610 19.000 0.012 0.000 0.818 199 A HN 0.653 nan 8.150 nan 0.000 0.443 200 A N -2.318 120.464 122.820 -0.062 0.000 2.067 200 A HA -0.011 4.303 4.320 -0.010 0.000 0.217 200 A C 1.646 179.028 177.584 -0.336 0.000 1.156 200 A CA 1.210 53.120 52.037 -0.211 0.000 0.683 200 A CB -0.395 18.432 19.000 -0.288 0.000 0.808 200 A HN 0.659 nan 8.150 nan 0.000 0.455 201 H N -1.302 117.776 119.070 0.015 0.000 3.078 201 H HA 0.084 4.634 4.556 -0.011 0.000 0.263 201 H C 1.725 176.934 175.328 -0.198 0.000 1.177 201 H CA 0.408 56.395 56.048 -0.100 0.000 1.128 201 H CB 0.165 29.824 29.762 -0.171 0.000 1.623 201 H HN 0.660 nan 8.280 nan 0.000 0.592 202 R N 1.687 122.201 120.500 0.024 0.000 2.133 202 R HA -0.183 4.151 4.340 -0.010 0.000 0.247 202 R C 1.578 177.815 176.300 -0.105 0.000 1.151 202 R CA 1.867 57.942 56.100 -0.040 0.000 0.971 202 R CB -1.037 29.267 30.300 0.007 0.000 0.866 202 R HN 0.455 nan 8.270 nan 0.000 0.447 203 H N -0.235 118.766 119.070 -0.114 0.000 2.521 203 H HA 0.087 4.637 4.556 -0.010 0.000 0.286 203 H C 0.940 176.151 175.328 -0.195 0.000 1.034 203 H CA 1.154 57.115 56.048 -0.146 0.000 1.278 203 H CB -0.077 29.623 29.762 -0.104 0.000 1.386 203 H HN 0.497 nan 8.280 nan 0.000 0.567 204 E N 0.441 120.179 120.200 -0.770 0.000 2.490 204 E HA 0.230 4.574 4.350 -0.010 0.000 0.209 204 E C 0.132 176.445 176.600 -0.478 0.000 0.971 204 E CA -0.257 55.772 56.400 -0.619 0.000 0.988 204 E CB 0.620 29.918 29.700 -0.670 0.000 1.029 204 E HN 0.317 nan 8.360 nan 0.000 0.496 205 I N 1.381 121.683 120.570 -0.446 0.000 2.452 205 I HA 0.022 4.186 4.170 -0.010 0.000 0.287 205 I C 1.168 176.967 176.117 -0.528 0.000 1.079 205 I CA -0.179 60.868 61.300 -0.421 0.000 1.387 205 I CB 1.500 39.321 38.000 -0.299 0.000 1.404 205 I HN 0.066 nan 8.210 nan 0.000 0.522 206 A N 5.698 128.184 122.820 -0.557 0.000 1.935 206 A HA 0.532 4.846 4.320 -0.010 0.000 0.214 206 A C 0.968 178.494 177.584 -0.097 0.000 1.178 206 A CA 1.123 52.894 52.037 -0.443 0.000 0.640 206 A CB 0.092 18.805 19.000 -0.479 0.000 0.825 206 A HN 0.798 nan 8.150 nan 0.000 0.447 207 A N -2.098 120.553 122.820 -0.282 0.000 2.608 207 A HA 0.550 4.864 4.320 -0.010 0.000 0.292 207 A C -1.299 176.269 177.584 -0.027 0.000 1.066 207 A CA -0.367 51.643 52.037 -0.046 0.000 0.676 207 A CB 0.560 19.609 19.000 0.081 0.000 1.277 207 A HN 0.450 nan 8.150 nan 0.000 0.413 208 V N 1.734 121.659 119.914 0.018 0.000 2.427 208 V HA 0.576 4.689 4.120 -0.010 0.000 0.286 208 V C -0.203 175.884 176.094 -0.012 0.000 1.034 208 V CA -0.252 62.052 62.300 0.006 0.000 0.893 208 V CB 1.312 33.171 31.823 0.059 0.000 0.982 208 V HN 0.739 nan 8.190 nan 0.000 0.452 209 I N 7.148 127.676 120.570 -0.070 0.000 2.466 209 I HA 0.717 4.880 4.170 -0.010 0.000 0.289 209 I C -0.837 175.170 176.117 -0.183 0.000 1.026 209 I CA -0.533 60.673 61.300 -0.156 0.000 1.078 209 I CB 1.177 39.012 38.000 -0.275 0.000 1.249 209 I HN 0.751 nan 8.210 nan 0.000 0.429 210 I N 2.599 123.119 120.570 -0.083 0.000 3.093 210 I HA 0.525 4.688 4.170 -0.010 0.000 0.308 210 I C -1.440 174.833 176.117 0.261 0.000 1.303 210 I CA -0.908 60.436 61.300 0.073 0.000 0.975 210 I CB 2.310 40.231 38.000 -0.132 0.000 1.286 210 I HN 0.479 nan 8.210 nan 0.000 0.459 211 E N 4.099 124.516 120.200 0.362 0.000 2.130 211 E HA 0.357 4.701 4.350 -0.010 0.000 0.284 211 E C -2.441 174.343 176.600 0.306 0.000 1.018 211 E CA -1.755 54.819 56.400 0.290 0.000 0.817 211 E CB 0.959 30.796 29.700 0.229 0.000 1.078 211 E HN 0.369 nan 8.360 nan 0.000 0.396 212 P HA 0.019 nan 4.420 nan 0.000 0.276 212 P C 0.608 177.879 177.300 -0.049 0.000 1.243 212 P CA -0.007 63.197 63.100 0.173 0.000 0.768 212 P CB 0.661 32.444 31.700 0.138 0.000 0.856 213 I N 0.381 120.671 120.570 -0.466 0.000 4.407 213 I HA -0.268 3.895 4.170 -0.010 0.000 0.066 213 I C 0.343 176.072 176.117 -0.646 0.000 0.591 213 I CA 1.434 62.257 61.300 -0.796 0.000 1.050 213 I CB -2.081 35.696 38.000 -0.371 0.000 0.939 213 I HN 0.166 nan 8.210 nan 0.000 0.169 214 V N 3.577 123.336 119.914 -0.257 0.000 2.409 214 V HA 0.364 4.478 4.120 -0.010 0.000 0.291 214 V C 0.358 176.448 176.094 -0.008 0.000 1.020 214 V CA -0.479 61.740 62.300 -0.135 0.000 0.848 214 V CB 1.618 33.364 31.823 -0.128 0.000 0.990 214 V HN 0.239 nan 8.190 nan 0.000 0.430 215 Q N 3.057 122.885 119.800 0.046 0.000 2.390 215 Q HA 0.373 4.707 4.340 -0.010 0.000 0.249 215 Q C 1.015 177.011 176.000 -0.007 0.000 0.996 215 Q CA 0.007 55.862 55.803 0.087 0.000 0.899 215 Q CB 1.850 30.669 28.738 0.135 0.000 1.216 215 Q HN 0.952 nan 8.270 nan 0.000 0.465 216 G N 1.758 110.546 108.800 -0.018 0.000 2.688 216 G HA2 -0.135 3.819 3.960 -0.010 0.000 0.211 216 G HA3 -0.135 3.819 3.960 -0.010 0.000 0.211 216 G C 1.120 176.001 174.900 -0.032 0.000 1.399 216 G CA 0.691 45.711 45.100 -0.134 0.000 0.901 216 G HN 0.650 nan 8.290 nan 0.000 0.555 217 A N 0.217 123.097 122.820 0.100 0.000 2.070 217 A HA 0.176 4.489 4.320 -0.010 0.000 0.220 217 A C 2.397 180.005 177.584 0.040 0.000 1.159 217 A CA 1.950 53.982 52.037 -0.009 0.000 0.656 217 A CB -0.731 17.960 19.000 -0.515 0.000 0.800 217 A HN 0.737 nan 8.150 nan 0.000 0.453 218 G N -2.018 106.825 108.800 0.072 0.000 3.026 218 G HA2 0.376 4.330 3.960 -0.010 0.000 0.208 218 G HA3 0.376 4.330 3.960 -0.010 0.000 0.208 218 G C 0.825 175.753 174.900 0.047 0.000 1.169 218 G CA 0.728 45.874 45.100 0.076 0.000 0.788 218 G HN 1.505 nan 8.290 nan 0.000 0.533 219 G N -0.688 108.128 108.800 0.026 0.000 3.290 219 G HA2 -0.091 3.863 3.960 -0.010 0.000 0.220 219 G HA3 -0.091 3.863 3.960 -0.010 0.000 0.220 219 G C 0.562 175.409 174.900 -0.089 0.000 0.940 219 G CA -0.121 44.954 45.100 -0.040 0.000 0.884 219 G HN 0.268 nan 8.290 nan 0.000 0.649 220 M N 0.196 119.724 119.600 -0.120 0.000 2.212 220 M HA -0.157 4.316 4.480 -0.010 0.000 0.193 220 M C 0.417 176.656 176.300 -0.102 0.000 0.493 220 M CA 1.047 56.242 55.300 -0.175 0.000 0.427 220 M CB -1.851 30.597 32.600 -0.252 0.000 1.120 220 M HN 0.601 nan 8.290 nan 0.000 0.929 221 R N 0.173 120.642 120.500 -0.052 0.000 2.486 221 R HA 0.774 5.108 4.340 -0.010 0.000 0.286 221 R C 0.124 176.421 176.300 -0.006 0.000 0.999 221 R CA -0.456 55.637 56.100 -0.010 0.000 0.993 221 R CB 1.157 31.473 30.300 0.027 0.000 1.084 221 R HN 0.369 nan 8.270 nan 0.000 0.487 222 M N 3.743 123.340 119.600 -0.005 0.000 2.053 222 M HA 0.299 4.773 4.480 -0.010 0.000 0.297 222 M C -1.329 174.978 176.300 0.012 0.000 0.921 222 M CA -0.841 54.417 55.300 -0.069 0.000 0.918 222 M CB 1.246 33.794 32.600 -0.088 0.000 1.499 222 M HN 0.552 nan 8.290 nan 0.000 0.422 223 Y N -0.883 119.419 120.300 0.003 0.000 2.621 223 Y HA 0.590 5.136 4.550 -0.006 0.000 0.334 223 Y C -0.083 175.915 175.900 0.164 0.000 1.074 223 Y CA -1.366 56.784 58.100 0.083 0.000 1.149 223 Y CB 0.589 39.066 38.460 0.028 0.000 1.302 223 Y HN 0.489 nan 8.280 nan 0.000 0.501 224 H N 3.024 122.403 119.070 0.515 0.000 2.964 224 H HA 0.106 4.657 4.556 -0.008 0.000 0.328 224 H C -1.882 173.701 175.328 0.425 0.000 1.030 224 H CA -1.521 54.772 56.048 0.409 0.000 1.445 224 H CB 1.604 31.670 29.762 0.508 0.000 1.449 224 H HN 0.529 nan 8.280 nan 0.000 0.581 225 P HA -0.126 nan 4.420 nan 0.000 0.222 225 P C 1.252 178.725 177.300 0.289 0.000 1.147 225 P CA 0.940 64.183 63.100 0.239 0.000 0.790 225 P CB 0.361 32.100 31.700 0.065 0.000 0.780 226 E N -0.926 119.498 120.200 0.374 0.000 2.160 226 E HA -0.205 4.138 4.350 -0.010 0.000 0.195 226 E C 1.640 178.055 176.600 -0.308 0.000 0.991 226 E CA 1.372 57.615 56.400 -0.262 0.000 0.810 226 E CB -1.001 28.060 29.700 -1.066 0.000 0.742 226 E HN 0.259 nan 8.360 nan 0.000 0.466 227 W N 0.374 121.674 121.300 0.000 0.000 2.321 227 W HA -0.173 4.477 4.660 -0.016 0.000 0.306 227 W C 2.065 178.646 176.519 0.103 0.000 1.217 227 W CA 1.307 58.737 57.345 0.141 0.000 1.257 227 W CB -0.257 29.380 29.460 0.295 0.000 1.145 227 W HN 0.129 nan 8.180 nan 0.000 0.509 228 L N -0.128 121.347 121.223 0.419 0.000 2.093 228 L HA -0.206 4.127 4.340 -0.010 0.000 0.208 228 L C 2.325 179.273 176.870 0.129 0.000 1.085 228 L CA 1.308 56.311 54.840 0.272 0.000 0.755 228 L CB -0.905 41.303 42.059 0.249 0.000 0.904 228 L HN -0.033 nan 8.230 nan 0.000 0.435 229 K N -0.224 120.212 120.400 0.059 0.000 2.032 229 K HA -0.155 4.159 4.320 -0.010 0.000 0.209 229 K C 2.336 178.913 176.600 -0.038 0.000 1.048 229 K CA 1.210 57.487 56.287 -0.017 0.000 0.927 229 K CB -0.107 32.340 32.500 -0.087 0.000 0.712 229 K HN 0.210 nan 8.250 nan 0.000 0.441 230 R N 0.640 121.088 120.500 -0.087 0.000 2.075 230 R HA -0.039 4.294 4.340 -0.010 0.000 0.232 230 R C 2.330 178.632 176.300 0.003 0.000 1.126 230 R CA 1.097 57.148 56.100 -0.081 0.000 0.963 230 R CB -0.474 29.720 30.300 -0.177 0.000 0.858 230 R HN 0.281 nan 8.270 nan 0.000 0.435 231 I N 0.383 120.980 120.570 0.044 0.000 2.252 231 I HA -0.248 3.916 4.170 -0.010 0.000 0.245 231 I C 2.670 178.838 176.117 0.085 0.000 1.102 231 I CA 0.991 62.328 61.300 0.061 0.000 1.385 231 I CB -0.232 37.805 38.000 0.061 0.000 1.064 231 I HN 0.018 nan 8.210 nan 0.000 0.414 232 R N 1.658 122.199 120.500 0.067 0.000 2.091 232 R HA -0.200 4.134 4.340 -0.010 0.000 0.238 232 R C 2.046 178.376 176.300 0.051 0.000 1.136 232 R CA 1.751 57.883 56.100 0.054 0.000 0.959 232 R CB -0.221 30.103 30.300 0.040 0.000 0.856 232 R HN 0.043 nan 8.270 nan 0.000 0.437 233 K N 0.062 120.486 120.400 0.041 0.000 2.057 233 K HA 0.026 4.340 4.320 -0.010 0.000 0.206 233 K C 1.972 178.610 176.600 0.064 0.000 1.050 233 K CA 1.571 57.881 56.287 0.038 0.000 0.935 233 K CB -0.336 32.173 32.500 0.016 0.000 0.715 233 K HN 0.221 nan 8.250 nan 0.000 0.439 234 I N -0.053 120.573 120.570 0.093 0.000 2.286 234 I HA -0.356 3.808 4.170 -0.010 0.000 0.248 234 I C 2.018 178.212 176.117 0.128 0.000 1.115 234 I CA 0.945 62.327 61.300 0.136 0.000 1.392 234 I CB -0.204 37.938 38.000 0.235 0.000 1.065 234 I HN 0.137 nan 8.210 nan 0.000 0.418 235 C N 0.442 119.817 119.300 0.124 0.000 2.446 235 C HA -0.148 4.306 4.460 -0.010 0.000 0.277 235 C C 2.465 177.510 174.990 0.092 0.000 1.275 235 C CA 0.677 59.760 59.018 0.109 0.000 1.727 235 C CB -0.967 26.832 27.740 0.097 0.000 2.010 235 C HN 0.515 nan 8.230 nan 0.000 0.486 236 D N 0.319 120.763 120.400 0.074 0.000 2.092 236 D HA -0.160 4.474 4.640 -0.010 0.000 0.193 236 D C 2.263 178.604 176.300 0.070 0.000 0.994 236 D CA 1.202 55.240 54.000 0.063 0.000 0.828 236 D CB -0.528 40.299 40.800 0.046 0.000 0.963 236 D HN 0.471 nan 8.370 nan 0.000 0.450 237 R N 0.592 121.132 120.500 0.067 0.000 2.091 237 R HA -0.120 4.214 4.340 -0.010 0.000 0.238 237 R C 1.636 177.977 176.300 0.068 0.000 1.136 237 R CA 1.242 57.380 56.100 0.062 0.000 0.959 237 R CB 0.160 30.496 30.300 0.060 0.000 0.856 237 R HN 0.104 nan 8.270 nan 0.000 0.437 238 E N -1.050 119.196 120.200 0.076 0.000 2.442 238 E HA 0.046 4.390 4.350 -0.010 0.000 0.195 238 E C 0.910 177.565 176.600 0.093 0.000 1.030 238 E CA 0.826 57.265 56.400 0.066 0.000 0.869 238 E CB 0.581 30.310 29.700 0.048 0.000 0.857 238 E HN 0.615 nan 8.360 nan 0.000 0.505 239 G N 1.997 110.876 108.800 0.131 0.000 2.160 239 G HA2 -0.277 3.677 3.960 -0.010 0.000 0.244 239 G HA3 -0.277 3.677 3.960 -0.010 0.000 0.244 239 G C 0.180 175.287 174.900 0.345 0.000 1.022 239 G CA 0.185 45.416 45.100 0.218 0.000 0.741 239 G HN 0.220 nan 8.290 nan 0.000 0.508 240 I N 0.343 121.049 120.570 0.227 0.000 2.488 240 I HA 0.433 4.597 4.170 -0.010 0.000 0.299 240 I C 1.107 177.338 176.117 0.189 0.000 0.984 240 I CA -1.057 60.391 61.300 0.247 0.000 1.250 240 I CB 1.253 39.303 38.000 0.082 0.000 1.389 240 I HN -0.029 nan 8.210 nan 0.000 0.488 241 L N 5.516 126.854 121.223 0.192 0.000 2.397 241 L HA 0.259 4.593 4.340 -0.010 0.000 0.271 241 L C -0.471 176.412 176.870 0.023 0.000 1.148 241 L CA -0.457 54.397 54.840 0.023 0.000 0.825 241 L CB 0.813 42.824 42.059 -0.079 0.000 1.117 241 L HN 0.373 nan 8.230 nan 0.000 0.456 242 L N 4.680 125.896 121.223 -0.011 0.000 2.298 242 L HA 0.505 4.839 4.340 -0.010 0.000 0.284 242 L C -0.478 176.374 176.870 -0.030 0.000 1.013 242 L CA 0.058 54.896 54.840 -0.003 0.000 0.824 242 L CB 1.029 43.094 42.059 0.011 0.000 1.221 242 L HN 0.335 nan 8.230 nan 0.000 0.418 243 I N 5.281 125.834 120.570 -0.028 0.000 2.315 243 I HA 0.536 4.700 4.170 -0.010 0.000 0.291 243 I C 0.177 176.271 176.117 -0.039 0.000 1.006 243 I CA -0.420 60.850 61.300 -0.050 0.000 1.265 243 I CB 1.561 39.523 38.000 -0.064 0.000 1.387 243 I HN 0.786 nan 8.210 nan 0.000 0.475 244 A N 5.009 127.812 122.820 -0.028 0.000 2.256 244 A HA 0.301 4.615 4.320 -0.010 0.000 0.317 244 A C -0.505 177.094 177.584 0.025 0.000 1.318 244 A CA -0.537 51.508 52.037 0.013 0.000 0.894 244 A CB 0.397 19.407 19.000 0.015 0.000 1.165 244 A HN 0.664 nan 8.150 nan 0.000 0.525 245 D N 2.681 123.130 120.400 0.081 0.000 2.402 245 D HA 0.106 4.739 4.640 -0.010 0.000 0.235 245 D C 0.222 176.605 176.300 0.138 0.000 1.226 245 D CA 0.259 54.333 54.000 0.124 0.000 0.918 245 D CB 0.515 41.473 40.800 0.263 0.000 1.043 245 D HN 0.570 nan 8.370 nan 0.000 0.506 246 E N 3.588 123.850 120.200 0.102 0.000 2.496 246 E HA 0.098 4.441 4.350 -0.010 0.000 0.202 246 E C 1.533 178.228 176.600 0.157 0.000 1.021 246 E CA -0.234 56.239 56.400 0.120 0.000 1.015 246 E CB 0.543 30.297 29.700 0.090 0.000 1.102 246 E HN 0.611 nan 8.360 nan 0.000 0.452 247 I N 0.893 121.568 120.570 0.176 0.000 2.286 247 I HA -0.266 3.898 4.170 -0.010 0.000 0.248 247 I C 2.342 178.628 176.117 0.282 0.000 1.115 247 I CA 1.354 62.779 61.300 0.209 0.000 1.392 247 I CB 0.019 38.123 38.000 0.173 0.000 1.065 247 I HN 0.121 nan 8.210 nan 0.000 0.418 248 A N 0.025 123.037 122.820 0.320 0.000 1.956 248 A HA -0.080 4.234 4.320 -0.010 0.000 0.212 248 A C 2.312 180.052 177.584 0.260 0.000 1.188 248 A CA 1.363 53.658 52.037 0.430 0.000 0.675 248 A CB -0.760 18.545 19.000 0.508 0.000 0.845 248 A HN 0.439 nan 8.150 nan 0.000 0.455 249 T N -2.324 112.333 114.554 0.172 0.000 3.067 249 T HA 0.284 4.628 4.350 -0.010 0.000 0.257 249 T C 1.130 175.876 174.700 0.077 0.000 1.105 249 T CA 0.450 62.614 62.100 0.106 0.000 1.104 249 T CB -0.473 68.447 68.868 0.087 0.000 0.925 249 T HN 0.424 nan 8.240 nan 0.000 0.498 250 G N 0.568 109.424 108.800 0.093 0.000 2.491 250 G HA2 0.401 4.355 3.960 -0.010 0.000 0.242 250 G HA3 0.401 4.355 3.960 -0.010 0.000 0.242 250 G C -0.326 174.470 174.900 -0.173 0.000 1.266 250 G CA -0.787 44.250 45.100 -0.105 0.000 0.844 250 G HN 0.447 nan 8.290 nan 0.000 0.571 251 F N -0.275 119.455 119.950 -0.368 0.000 3.006 251 F HA -0.199 4.326 4.527 -0.003 0.000 0.318 251 F C 1.696 177.233 175.800 -0.439 0.000 0.936 251 F CA 1.093 58.813 58.000 -0.467 0.000 1.151 251 F CB -1.429 37.431 39.000 -0.234 0.000 1.212 251 F HN 1.566 nan 8.300 nan 0.000 0.687 252 G N -0.908 107.590 108.800 -0.503 0.000 2.234 252 G HA2 -0.384 3.570 3.960 -0.010 0.000 0.235 252 G HA3 -0.384 3.570 3.960 -0.010 0.000 0.235 252 G C 0.970 175.842 174.900 -0.047 0.000 0.997 252 G CA 0.378 45.179 45.100 -0.499 0.000 0.623 252 G HN 0.506 nan 8.290 nan 0.000 0.514 253 K N 0.435 120.889 120.400 0.089 0.000 2.113 253 K HA -0.091 4.222 4.320 -0.010 0.000 0.208 253 K C 2.514 179.173 176.600 0.098 0.000 1.047 253 K CA 2.238 58.621 56.287 0.160 0.000 0.928 253 K CB -0.219 32.371 32.500 0.151 0.000 0.716 253 K HN 0.652 nan 8.250 nan 0.000 0.446 254 T N -3.744 110.867 114.554 0.095 0.000 3.206 254 T HA 0.284 4.628 4.350 -0.010 0.000 0.253 254 T C 1.031 175.856 174.700 0.209 0.000 1.042 254 T CA 0.269 62.452 62.100 0.138 0.000 0.931 254 T CB 0.693 69.672 68.868 0.184 0.000 1.029 254 T HN 0.348 nan 8.240 nan 0.000 0.564 255 G N 0.929 109.828 108.800 0.164 0.000 2.194 255 G HA2 -0.191 3.763 3.960 -0.010 0.000 0.236 255 G HA3 -0.191 3.763 3.960 -0.010 0.000 0.236 255 G C -0.081 174.937 174.900 0.197 0.000 0.987 255 G CA -0.025 45.179 45.100 0.174 0.000 0.635 255 G HN 0.667 nan 8.290 nan 0.000 0.520 256 K N -0.642 119.824 120.400 0.111 0.000 2.395 256 K HA 0.637 4.951 4.320 -0.010 0.000 0.247 256 K C 0.917 177.484 176.600 -0.055 0.000 0.973 256 K CA -0.911 55.403 56.287 0.045 0.000 0.828 256 K CB 2.177 34.498 32.500 -0.298 0.000 1.272 256 K HN 0.021 nan 8.250 nan 0.000 0.439 257 L N 1.236 122.395 121.223 -0.107 0.000 1.990 257 L HA -0.050 4.284 4.340 -0.010 0.000 0.213 257 L C -0.148 176.099 176.870 -1.038 0.000 1.072 257 L CA 2.010 56.444 54.840 -0.676 0.000 0.755 257 L CB -0.052 41.714 42.059 -0.490 0.000 0.889 257 L HN 0.426 nan 8.230 nan 0.000 0.432 258 F N -2.344 117.512 119.950 -0.157 0.000 2.540 258 F HA 0.517 5.028 4.527 -0.026 0.000 0.317 258 F C 1.023 176.777 175.800 -0.078 0.000 1.104 258 F CA -0.516 57.393 58.000 -0.152 0.000 0.913 258 F CB 1.122 40.026 39.000 -0.160 0.000 1.170 258 F HN -0.144 nan 8.300 nan 0.000 0.450 259 A N 0.533 123.444 122.820 0.152 0.000 2.070 259 A HA -0.129 4.185 4.320 -0.010 0.000 0.220 259 A C 1.928 179.627 177.584 0.191 0.000 1.159 259 A CA 1.526 53.688 52.037 0.208 0.000 0.656 259 A CB -1.160 17.945 19.000 0.175 0.000 0.800 259 A HN 0.895 nan 8.150 nan 0.000 0.453 260 C N -0.410 118.977 119.300 0.144 0.000 2.409 260 C HA -0.093 4.361 4.460 -0.010 0.000 0.284 260 C C 2.467 177.511 174.990 0.089 0.000 1.354 260 C CA 1.072 60.156 59.018 0.111 0.000 1.787 260 C CB -1.369 26.412 27.740 0.067 0.000 1.900 260 C HN 0.671 nan 8.230 nan 0.000 0.520 261 E N -0.398 119.836 120.200 0.057 0.000 2.077 261 E HA -0.194 4.150 4.350 -0.010 0.000 0.193 261 E C 1.828 178.415 176.600 -0.021 0.000 0.989 261 E CA 0.918 57.314 56.400 -0.006 0.000 0.800 261 E CB -0.247 29.418 29.700 -0.059 0.000 0.746 261 E HN 0.729 nan 8.360 nan 0.000 0.452 262 H N -0.587 118.502 119.070 0.032 0.000 2.496 262 H HA -0.116 4.458 4.556 0.030 0.000 0.296 262 H C 1.436 176.772 175.328 0.013 0.000 1.107 262 H CA 1.421 57.474 56.048 0.010 0.000 1.263 262 H CB 0.122 29.875 29.762 -0.014 0.000 1.369 262 H HN 0.178 nan 8.280 nan 0.000 0.541 263 A N -0.102 122.799 122.820 0.134 0.000 2.469 263 A HA 0.130 4.444 4.320 -0.010 0.000 0.245 263 A C 0.503 178.120 177.584 0.055 0.000 1.221 263 A CA -0.121 51.970 52.037 0.091 0.000 0.946 263 A CB 0.496 19.560 19.000 0.107 0.000 1.049 263 A HN 0.329 nan 8.150 nan 0.000 0.529 264 E N -1.050 119.177 120.200 0.046 0.000 2.252 264 E HA -0.217 4.126 4.350 -0.010 0.000 0.218 264 E C -0.800 175.816 176.600 0.027 0.000 1.253 264 E CA 0.576 56.993 56.400 0.029 0.000 0.705 264 E CB -1.380 28.332 29.700 0.019 0.000 1.172 264 E HN 0.532 nan 8.360 nan 0.000 0.369 265 I N 0.091 120.682 120.570 0.035 0.000 2.740 265 I HA 0.592 4.756 4.170 -0.010 0.000 0.303 265 I C -0.496 175.631 176.117 0.017 0.000 1.044 265 I CA -0.464 60.854 61.300 0.029 0.000 1.064 265 I CB 1.944 39.972 38.000 0.047 0.000 1.249 265 I HN 0.161 nan 8.210 nan 0.000 0.433 266 A N 6.827 129.649 122.820 0.002 0.000 2.330 266 A HA 0.888 5.201 4.320 -0.010 0.000 0.313 266 A C -2.708 174.861 177.584 -0.024 0.000 1.124 266 A CA -1.381 50.644 52.037 -0.020 0.000 0.774 266 A CB 0.711 19.694 19.000 -0.028 0.000 1.198 266 A HN 0.403 nan 8.150 nan 0.000 0.465 267 P HA 0.274 nan 4.420 nan 0.000 0.278 267 P C -0.326 176.931 177.300 -0.070 0.000 1.258 267 P CA -0.259 62.815 63.100 -0.044 0.000 0.811 267 P CB 1.089 32.759 31.700 -0.049 0.000 1.063 268 D N -0.101 120.249 120.400 -0.082 0.000 2.194 268 D HA 0.064 4.698 4.640 -0.010 0.000 0.204 268 D C 0.609 176.825 176.300 -0.141 0.000 0.964 268 D CA 1.365 55.291 54.000 -0.123 0.000 0.846 268 D CB 0.369 41.072 40.800 -0.161 0.000 0.962 268 D HN 0.338 nan 8.370 nan 0.000 0.490 269 I N 1.013 121.509 120.570 -0.123 0.000 2.533 269 I HA 0.238 4.402 4.170 -0.010 0.000 0.290 269 I C -1.212 174.841 176.117 -0.106 0.000 1.056 269 I CA -0.908 60.315 61.300 -0.128 0.000 1.057 269 I CB 2.874 40.790 38.000 -0.139 0.000 1.240 269 I HN -0.223 nan 8.210 nan 0.000 0.423 270 L N 6.866 128.021 121.223 -0.112 0.000 2.356 270 L HA 0.631 4.965 4.340 -0.010 0.000 0.277 270 L C -1.051 175.771 176.870 -0.080 0.000 0.996 270 L CA -0.029 54.744 54.840 -0.112 0.000 0.822 270 L CB 1.378 43.329 42.059 -0.180 0.000 1.256 270 L HN 0.663 nan 8.230 nan 0.000 0.413 271 C N 5.650 124.924 119.300 -0.043 0.000 2.329 271 C HA 0.738 5.192 4.460 -0.010 0.000 0.329 271 C C -0.150 174.865 174.990 0.041 0.000 1.275 271 C CA -0.928 58.090 59.018 0.001 0.000 1.726 271 C CB 0.337 28.084 27.740 0.012 0.000 2.291 271 C HN 0.712 nan 8.230 nan 0.000 0.514 272 L N 2.714 123.987 121.223 0.084 0.000 2.388 272 L HA 0.944 5.278 4.340 -0.010 0.000 0.264 272 L C 0.365 177.355 176.870 0.199 0.000 0.998 272 L CA -0.061 54.882 54.840 0.172 0.000 0.817 272 L CB 2.158 44.352 42.059 0.225 0.000 1.338 272 L HN 0.897 nan 8.230 nan 0.000 0.414 276 L N 1.526 122.572 121.223 -0.296 0.000 2.043 276 L HA -0.115 4.219 4.340 -0.010 0.000 0.212 276 L C 2.173 178.827 176.870 -0.359 0.000 1.075 276 L CA 3.357 57.890 54.840 -0.513 0.000 0.752 276 L CB -0.498 41.506 42.059 -0.091 0.000 0.891 276 L HN 0.629 nan 8.230 nan 0.000 0.432 277 T N -4.041 110.394 114.554 -0.199 0.000 3.122 277 T HA 0.404 4.748 4.350 -0.010 0.000 0.250 277 T C 1.274 175.896 174.700 -0.130 0.000 1.067 277 T CA 0.186 62.203 62.100 -0.140 0.000 0.966 277 T CB -0.243 68.573 68.868 -0.086 0.000 1.002 277 T HN 0.650 nan 8.240 nan 0.000 0.542 278 G N 1.102 109.801 108.800 -0.168 0.000 2.160 278 G HA2 0.069 4.023 3.960 -0.010 0.000 0.251 278 G HA3 0.069 4.023 3.960 -0.010 0.000 0.251 278 G C 1.032 175.837 174.900 -0.157 0.000 1.008 278 G CA 0.186 45.202 45.100 -0.139 0.000 0.724 278 G HN 1.764 nan 8.290 nan 0.000 0.514 279 G N -1.506 107.214 108.800 -0.133 0.000 2.179 279 G HA2 -0.073 3.881 3.960 -0.010 0.000 0.257 279 G HA3 -0.073 3.881 3.960 -0.010 0.000 0.257 279 G C 1.381 176.240 174.900 -0.068 0.000 1.010 279 G CA 1.887 46.928 45.100 -0.099 0.000 0.736 279 G HN 2.199 nan 8.290 nan 0.000 0.513 280 T N -2.946 111.572 114.554 -0.060 0.000 3.035 280 T HA 0.502 4.846 4.350 -0.010 0.000 0.259 280 T C 1.076 175.760 174.700 -0.026 0.000 1.078 280 T CA 1.514 63.594 62.100 -0.033 0.000 1.132 280 T CB -0.028 68.818 68.868 -0.037 0.000 0.900 280 T HN 1.588 nan 8.240 nan 0.000 0.480 281 M N -0.979 118.600 119.600 -0.036 0.000 2.853 281 M HA 0.453 4.927 4.480 -0.010 0.000 0.273 281 M C -1.160 175.117 176.300 -0.040 0.000 1.128 281 M CA -0.917 54.359 55.300 -0.040 0.000 0.814 281 M CB 1.508 34.076 32.600 -0.054 0.000 1.667 281 M HN -0.186 nan 8.290 nan 0.000 0.519 282 T N 1.578 116.106 114.554 -0.044 0.000 2.884 282 T HA 0.650 4.994 4.350 -0.010 0.000 0.298 282 T C -1.146 173.535 174.700 -0.031 0.000 0.998 282 T CA -0.031 62.050 62.100 -0.031 0.000 1.124 282 T CB 0.266 69.116 68.868 -0.030 0.000 0.931 282 T HN 0.600 nan 8.240 nan 0.000 0.531 283 L N 3.943 125.160 121.223 -0.009 0.000 2.672 283 L HA 0.662 4.996 4.340 -0.010 0.000 0.256 283 L C -0.971 175.919 176.870 0.033 0.000 0.946 283 L CA -0.204 54.637 54.840 0.002 0.000 0.889 283 L CB 2.030 44.081 42.059 -0.013 0.000 1.441 283 L HN 0.802 nan 8.230 nan 0.000 0.418 284 S N 2.114 117.845 115.700 0.053 0.000 2.685 284 S HA 1.059 5.523 4.470 -0.010 0.000 0.282 284 S C -1.081 173.578 174.600 0.097 0.000 1.159 284 S CA -0.195 58.055 58.200 0.084 0.000 0.833 284 S CB 1.901 65.153 63.200 0.087 0.000 1.151 284 S HN 1.662 nan 8.310 nan 0.000 0.485 285 A N 0.565 123.454 122.820 0.115 0.000 2.517 285 A HA 0.750 5.064 4.320 -0.010 0.000 0.297 285 A C -0.787 176.854 177.584 0.095 0.000 1.050 285 A CA -0.681 51.426 52.037 0.116 0.000 0.694 285 A CB 1.572 20.637 19.000 0.110 0.000 1.277 285 A HN 0.790 nan 8.150 nan 0.000 0.400 286 T N 2.774 117.392 114.554 0.106 0.000 2.791 286 T HA 0.559 4.903 4.350 -0.010 0.000 0.288 286 T C -0.612 174.094 174.700 0.011 0.000 0.999 286 T CA -0.091 62.027 62.100 0.030 0.000 0.952 286 T CB 0.324 69.182 68.868 -0.017 0.000 0.938 286 T HN 0.414 nan 8.240 nan 0.000 0.444 287 L N 2.682 123.880 121.223 -0.041 0.000 2.334 287 L HA 0.806 5.140 4.340 -0.010 0.000 0.275 287 L C 0.708 177.518 176.870 -0.100 0.000 1.036 287 L CA -0.126 54.679 54.840 -0.059 0.000 0.807 287 L CB 1.930 43.940 42.059 -0.081 0.000 1.231 287 L HN 0.614 nan 8.230 nan 0.000 0.438 288 T N -0.753 113.739 114.554 -0.102 0.000 2.654 288 T HA 0.631 4.974 4.350 -0.010 0.000 0.289 288 T C -0.519 174.116 174.700 -0.109 0.000 1.062 288 T CA -0.031 61.990 62.100 -0.132 0.000 1.041 288 T CB 1.361 70.119 68.868 -0.184 0.000 1.417 288 T HN 0.756 nan 8.240 nan 0.000 0.510 289 T N -0.319 114.162 114.554 -0.121 0.000 2.912 289 T HA 0.482 4.826 4.350 -0.010 0.000 0.280 289 T C 1.164 175.820 174.700 -0.073 0.000 0.989 289 T CA -0.560 61.485 62.100 -0.091 0.000 0.995 289 T CB 1.200 70.010 68.868 -0.096 0.000 1.077 289 T HN 0.570 nan 8.240 nan 0.000 0.531 290 R N 0.376 120.847 120.500 -0.047 0.000 2.081 290 R HA -0.093 4.241 4.340 -0.010 0.000 0.235 290 R C 2.377 178.663 176.300 -0.023 0.000 1.131 290 R CA 1.932 58.015 56.100 -0.029 0.000 0.960 290 R CB -0.733 29.555 30.300 -0.019 0.000 0.856 290 R HN 0.900 nan 8.270 nan 0.000 0.436 291 E N -0.306 119.879 120.200 -0.025 0.000 2.049 291 E HA -0.175 4.169 4.350 -0.010 0.000 0.198 291 E C 1.708 178.334 176.600 0.044 0.000 1.007 291 E CA 2.177 58.581 56.400 0.006 0.000 0.809 291 E CB -0.426 29.274 29.700 -0.001 0.000 0.749 291 E HN 0.164 nan 8.360 nan 0.000 0.450 292 V N 0.975 120.858 119.914 -0.051 0.000 2.237 292 V HA -0.251 3.863 4.120 -0.010 0.000 0.245 292 V C 2.494 178.585 176.094 -0.005 0.000 1.046 292 V CA 2.088 64.344 62.300 -0.073 0.000 1.007 292 V CB -1.178 30.472 31.823 -0.289 0.000 0.638 292 V HN 0.517 nan 8.190 nan 0.000 0.445 293 A N -0.641 122.148 122.820 -0.052 0.000 1.940 293 A HA -0.251 4.063 4.320 -0.010 0.000 0.219 293 A C 2.177 179.766 177.584 0.009 0.000 1.176 293 A CA 2.008 54.025 52.037 -0.034 0.000 0.631 293 A CB -0.469 18.512 19.000 -0.032 0.000 0.814 293 A HN 0.654 nan 8.150 nan 0.000 0.446 294 E N -1.035 119.171 120.200 0.009 0.000 2.046 294 E HA -0.112 4.232 4.350 -0.010 0.000 0.190 294 E C 2.136 178.741 176.600 0.009 0.000 0.982 294 E CA 1.478 57.885 56.400 0.012 0.000 0.800 294 E CB -0.352 29.350 29.700 0.004 0.000 0.756 294 E HN 0.564 nan 8.360 nan 0.000 0.449 295 T N 1.740 116.301 114.554 0.012 0.000 2.665 295 T HA -0.180 4.164 4.350 -0.010 0.000 0.268 295 T C 1.983 176.663 174.700 -0.034 0.000 1.035 295 T CA 1.098 63.174 62.100 -0.041 0.000 1.151 295 T CB -0.247 68.565 68.868 -0.093 0.000 0.862 295 T HN 0.109 nan 8.240 nan 0.000 0.438 296 I N 0.676 121.261 120.570 0.025 0.000 2.179 296 I HA -0.173 3.991 4.170 -0.010 0.000 0.242 296 I C 2.696 178.850 176.117 0.062 0.000 1.088 296 I CA 1.047 62.380 61.300 0.055 0.000 1.357 296 I CB -0.333 37.727 38.000 0.100 0.000 1.051 296 I HN 0.167 nan 8.210 nan 0.000 0.409 297 S N 0.602 116.339 115.700 0.061 0.000 2.447 297 S HA -0.093 4.371 4.470 -0.010 0.000 0.233 297 S C 1.500 176.118 174.600 0.030 0.000 1.006 297 S CA 0.951 59.187 58.200 0.059 0.000 0.957 297 S CB -0.261 62.974 63.200 0.058 0.000 0.773 297 S HN 0.415 nan 8.310 nan 0.000 0.507 298 N N 1.058 119.764 118.700 0.011 0.000 2.398 298 N HA 0.126 4.860 4.740 -0.010 0.000 0.188 298 N C 0.763 176.266 175.510 -0.011 0.000 1.122 298 N CA 0.123 53.170 53.050 -0.004 0.000 0.866 298 N CB -0.050 38.427 38.487 -0.017 0.000 0.970 298 N HN 0.345 nan 8.380 nan 0.000 0.462 299 G N 0.299 109.094 108.800 -0.007 0.000 2.563 299 G HA2 0.097 4.051 3.960 -0.010 0.000 0.283 299 G HA3 0.097 4.051 3.960 -0.010 0.000 0.283 299 G C 0.725 175.627 174.900 0.003 0.000 1.309 299 G CA -0.342 44.752 45.100 -0.010 0.000 1.022 299 G HN 0.080 nan 8.290 nan 0.000 0.501 300 E N -0.388 119.814 120.200 0.003 0.000 2.171 300 E HA -0.181 4.163 4.350 -0.010 0.000 0.197 300 E C 2.627 179.233 176.600 0.009 0.000 0.997 300 E CA 1.203 57.606 56.400 0.005 0.000 0.810 300 E CB -0.117 29.585 29.700 0.005 0.000 0.738 300 E HN 0.425 nan 8.360 nan 0.000 0.467 301 A N 0.407 123.237 122.820 0.016 0.000 2.066 301 A HA 0.104 4.418 4.320 -0.010 0.000 0.218 301 A C 2.061 179.657 177.584 0.021 0.000 1.157 301 A CA 1.090 53.137 52.037 0.017 0.000 0.670 301 A CB -0.594 18.419 19.000 0.022 0.000 0.804 301 A HN 0.375 nan 8.150 nan 0.000 0.453 302 G N -2.013 106.803 108.800 0.027 0.000 2.168 302 G HA2 -0.291 3.663 3.960 -0.010 0.000 0.263 302 G HA3 -0.291 3.663 3.960 -0.010 0.000 0.263 302 G C 0.509 175.437 174.900 0.047 0.000 0.977 302 G CA 0.808 45.925 45.100 0.029 0.000 0.659 302 G HN 2.150 nan 8.290 nan 0.000 0.533 303 C N -3.464 115.877 119.300 0.069 0.000 3.216 303 C HA 0.665 5.118 4.460 -0.010 0.000 0.346 303 C C -0.333 174.760 174.990 0.171 0.000 1.384 303 C CA -1.452 57.633 59.018 0.111 0.000 1.208 303 C CB 0.664 28.456 27.740 0.087 0.000 1.483 303 C HN 1.332 nan 8.230 nan 0.000 0.453 304 F N 2.789 122.778 119.950 0.066 0.000 2.445 304 F HA 0.623 5.145 4.527 -0.008 0.000 0.359 304 F C 0.632 176.485 175.800 0.089 0.000 1.101 304 F CA -1.150 56.884 58.000 0.057 0.000 1.177 304 F CB 0.888 39.913 39.000 0.042 0.000 1.110 304 F HN 0.592 nan 8.300 nan 0.000 0.522 305 M N 7.498 126.751 119.600 -0.579 0.000 3.436 305 M HA 0.134 4.608 4.480 -0.010 0.000 0.240 305 M C -1.057 174.924 176.300 -0.533 0.000 1.469 305 M CA 0.534 55.583 55.300 -0.420 0.000 1.622 305 M CB -1.651 30.818 32.600 -0.218 0.000 1.098 305 M HN 0.746 nan 8.290 nan 0.000 0.568 306 H N -0.993 117.739 119.070 -0.563 0.000 3.094 306 H HA 0.576 5.126 4.556 -0.009 0.000 0.346 306 H C -0.605 174.813 175.328 0.150 0.000 1.238 306 H CA -0.294 55.573 56.048 -0.301 0.000 1.209 306 H CB 1.819 31.207 29.762 -0.622 0.000 1.911 306 H HN 0.541 nan 8.280 nan 0.000 0.540 307 G N 3.930 112.919 108.800 0.314 0.000 3.288 307 G HA2 0.210 4.164 3.960 -0.010 0.000 0.285 307 G HA3 0.210 4.164 3.960 -0.010 0.000 0.285 307 G C -3.061 171.963 174.900 0.206 0.000 3.680 307 G CA -0.843 44.457 45.100 0.334 0.000 0.508 307 G HN 0.406 nan 8.290 nan 0.000 0.300 308 P HA 0.306 nan 4.420 nan 0.000 0.272 308 P C 1.320 178.689 177.300 0.114 0.000 1.223 308 P CA -0.192 63.018 63.100 0.183 0.000 0.784 308 P CB 0.915 32.763 31.700 0.246 0.000 0.923 309 T N 0.097 114.686 114.554 0.058 0.000 2.720 309 T HA -0.106 4.238 4.350 -0.010 0.000 0.268 309 T C 0.819 175.421 174.700 -0.164 0.000 1.037 309 T CA 1.546 63.593 62.100 -0.089 0.000 1.144 309 T CB -0.614 68.131 68.868 -0.206 0.000 0.864 309 T HN 0.353 nan 8.240 nan 0.000 0.444 310 F N 0.665 120.636 119.950 0.036 0.000 2.668 310 F HA 0.436 4.956 4.527 -0.011 0.000 0.297 310 F C 0.700 176.524 175.800 0.040 0.000 1.124 310 F CA -0.690 57.307 58.000 -0.005 0.000 1.353 310 F CB -0.406 38.483 39.000 -0.185 0.000 0.992 310 F HN 0.079 nan 8.300 nan 0.000 0.524 311 M N 0.616 120.304 119.600 0.146 0.000 2.290 311 M HA 0.164 4.638 4.480 -0.010 0.000 0.356 311 M C 1.312 177.434 176.300 -0.295 0.000 1.448 311 M CA 1.356 56.639 55.300 -0.029 0.000 0.993 311 M CB 0.099 32.696 32.600 -0.006 0.000 1.934 311 M HN 0.526 nan 8.290 nan 0.000 0.461 312 G N 3.487 112.007 108.800 -0.467 0.000 2.153 312 G HA2 -0.339 3.615 3.960 -0.010 0.000 0.252 312 G HA3 -0.339 3.615 3.960 -0.010 0.000 0.252 312 G C -0.001 174.797 174.900 -0.170 0.000 0.994 312 G CA 0.522 45.178 45.100 -0.739 0.000 0.698 312 G HN 0.992 nan 8.290 nan 0.000 0.521 313 N N 0.986 119.707 118.700 0.035 0.000 2.160 313 N HA 0.127 4.861 4.740 -0.010 0.000 0.283 313 N C -0.196 175.354 175.510 0.066 0.000 1.363 313 N CA -0.023 53.142 53.050 0.191 0.000 0.848 313 N CB 0.633 39.202 38.487 0.136 0.000 1.127 313 N HN 0.173 nan 8.380 nan 0.000 0.493 314 P HA -0.204 nan 4.420 nan 0.000 0.215 314 P C 1.473 178.740 177.300 -0.056 0.000 1.157 314 P CA 0.750 63.732 63.100 -0.197 0.000 0.874 314 P CB 0.092 31.550 31.700 -0.404 0.000 0.790 315 L N -0.312 120.898 121.223 -0.022 0.000 2.017 315 L HA -0.111 4.223 4.340 -0.010 0.000 0.208 315 L C 2.250 179.107 176.870 -0.021 0.000 1.073 315 L CA 2.253 57.082 54.840 -0.019 0.000 0.745 315 L CB -1.603 40.448 42.059 -0.014 0.000 0.894 315 L HN -0.107 nan 8.230 nan 0.000 0.432 316 A N -1.432 121.376 122.820 -0.020 0.000 1.933 316 A HA -0.225 4.089 4.320 -0.010 0.000 0.218 316 A C 2.374 179.945 177.584 -0.022 0.000 1.175 316 A CA 1.781 53.800 52.037 -0.029 0.000 0.628 316 A CB -1.477 17.502 19.000 -0.034 0.000 0.814 316 A HN 0.644 nan 8.150 nan 0.000 0.444 317 C N -1.132 118.167 119.300 -0.002 0.000 2.440 317 C HA 0.108 4.561 4.460 -0.010 0.000 0.278 317 C C 3.288 178.282 174.990 0.006 0.000 1.295 317 C CA 0.657 59.682 59.018 0.012 0.000 1.738 317 C CB -1.269 26.508 27.740 0.063 0.000 1.987 317 C HN 0.704 nan 8.230 nan 0.000 0.492 318 A N 0.609 123.429 122.820 0.000 0.000 1.898 318 A HA 0.107 4.421 4.320 -0.010 0.000 0.216 318 A C 2.380 179.950 177.584 -0.024 0.000 1.181 318 A CA 1.928 53.961 52.037 -0.006 0.000 0.620 318 A CB -0.930 18.065 19.000 -0.009 0.000 0.819 318 A HN 0.539 nan 8.150 nan 0.000 0.442 319 A N 0.090 122.890 122.820 -0.033 0.000 1.883 319 A HA 0.064 4.378 4.320 -0.010 0.000 0.217 319 A C 2.534 180.076 177.584 -0.070 0.000 1.186 319 A CA 2.460 54.467 52.037 -0.050 0.000 0.624 319 A CB -1.152 17.818 19.000 -0.049 0.000 0.822 319 A HN 1.122 nan 8.150 nan 0.000 0.444 320 A N -0.031 122.749 122.820 -0.068 0.000 1.902 320 A HA -0.209 4.105 4.320 -0.010 0.000 0.217 320 A C 1.940 179.477 177.584 -0.079 0.000 1.181 320 A CA 1.845 53.825 52.037 -0.094 0.000 0.623 320 A CB -0.679 18.273 19.000 -0.079 0.000 0.818 320 A HN 0.559 nan 8.150 nan 0.000 0.443 321 N N 0.564 119.239 118.700 -0.042 0.000 2.069 321 N HA -0.149 4.585 4.740 -0.010 0.000 0.191 321 N C 1.889 177.372 175.510 -0.046 0.000 1.031 321 N CA 1.741 54.776 53.050 -0.025 0.000 0.852 321 N CB -0.624 37.862 38.487 -0.002 0.000 1.018 321 N HN 0.477 nan 8.380 nan 0.000 0.423 322 A N 0.123 122.905 122.820 -0.064 0.000 1.930 322 A HA -0.114 4.200 4.320 -0.010 0.000 0.217 322 A C 2.464 179.945 177.584 -0.172 0.000 1.175 322 A CA 1.942 53.922 52.037 -0.095 0.000 0.627 322 A CB -0.853 18.095 19.000 -0.088 0.000 0.815 322 A HN 0.349 nan 8.150 nan 0.000 0.443 323 S N -0.360 115.238 115.700 -0.171 0.000 2.356 323 S HA -0.092 4.372 4.470 -0.010 0.000 0.223 323 S C 1.951 176.488 174.600 -0.105 0.000 1.032 323 S CA 1.422 59.517 58.200 -0.174 0.000 1.005 323 S CB -0.495 62.666 63.200 -0.065 0.000 0.867 323 S HN 0.485 nan 8.310 nan 0.000 0.449 324 L N 1.105 122.274 121.223 -0.091 0.000 2.083 324 L HA -0.034 4.299 4.340 -0.010 0.000 0.209 324 L C 2.996 179.866 176.870 -0.000 0.000 1.083 324 L CA 1.122 55.942 54.840 -0.033 0.000 0.752 324 L CB -0.732 41.326 42.059 -0.001 0.000 0.899 324 L HN 0.435 nan 8.230 nan 0.000 0.433 325 A N 0.398 123.201 122.820 -0.028 0.000 1.933 325 A HA -0.170 4.143 4.320 -0.010 0.000 0.218 325 A C 2.199 179.775 177.584 -0.015 0.000 1.175 325 A CA 1.459 53.490 52.037 -0.010 0.000 0.628 325 A CB -0.596 18.392 19.000 -0.022 0.000 0.814 325 A HN 0.363 nan 8.150 nan 0.000 0.444 326 I N -0.390 120.121 120.570 -0.098 0.000 2.252 326 I HA -0.242 3.922 4.170 -0.010 0.000 0.245 326 I C 2.273 178.437 176.117 0.079 0.000 1.102 326 I CA 1.037 62.277 61.300 -0.100 0.000 1.385 326 I CB -0.312 37.415 38.000 -0.454 0.000 1.064 326 I HN 0.272 nan 8.210 nan 0.000 0.414 327 L N 0.233 121.531 121.223 0.125 0.000 2.131 327 L HA -0.195 4.139 4.340 -0.010 0.000 0.210 327 L C 2.403 179.450 176.870 0.294 0.000 1.092 327 L CA 1.272 56.261 54.840 0.247 0.000 0.759 327 L CB -0.614 41.483 42.059 0.063 0.000 0.903 327 L HN 0.267 nan 8.230 nan 0.000 0.435 328 E N -0.023 120.281 120.200 0.174 0.000 2.160 328 E HA -0.241 4.103 4.350 -0.010 0.000 0.195 328 E C 2.282 178.974 176.600 0.155 0.000 0.991 328 E CA 1.484 57.980 56.400 0.159 0.000 0.810 328 E CB -0.055 29.705 29.700 0.100 0.000 0.742 328 E HN 0.526 nan 8.360 nan 0.000 0.466 329 S N -0.690 115.097 115.700 0.144 0.000 2.419 329 S HA -0.121 4.343 4.470 -0.010 0.000 0.235 329 S C 1.827 176.487 174.600 0.099 0.000 1.019 329 S CA 1.224 59.488 58.200 0.107 0.000 0.982 329 S CB -0.244 63.015 63.200 0.099 0.000 0.789 329 S HN 0.448 nan 8.310 nan 0.000 0.490 330 G N 0.972 109.875 108.800 0.172 0.000 2.199 330 G HA2 -0.282 3.671 3.960 -0.010 0.000 0.254 330 G HA3 -0.282 3.671 3.960 -0.010 0.000 0.254 330 G C 0.447 175.231 174.900 -0.193 0.000 0.982 330 G CA 0.507 45.611 45.100 0.007 0.000 0.632 330 G HN 0.540 nan 8.290 nan 0.000 0.529 331 D N 0.232 120.627 120.400 -0.008 0.000 2.221 331 D HA -0.108 4.526 4.640 -0.010 0.000 0.204 331 D C 2.267 178.541 176.300 -0.042 0.000 0.982 331 D CA 1.435 55.423 54.000 -0.021 0.000 0.857 331 D CB -0.463 40.385 40.800 0.079 0.000 0.934 331 D HN 0.874 nan 8.370 nan 0.000 0.475 332 W N 1.485 122.803 121.300 0.030 0.000 2.374 332 W HA -0.170 4.466 4.660 -0.040 0.000 0.288 332 W C 1.423 177.846 176.519 -0.160 0.000 1.218 332 W CA 0.519 57.834 57.345 -0.050 0.000 1.245 332 W CB -1.002 28.460 29.460 0.005 0.000 1.126 332 W HN 0.082 nan 8.180 nan 0.000 0.545 333 Q N 0.909 119.965 119.800 -1.239 0.000 2.030 333 Q HA -0.289 4.045 4.340 -0.010 0.000 0.204 333 Q C 2.316 178.033 176.000 -0.472 0.000 0.986 333 Q CA 2.312 57.427 55.803 -1.146 0.000 0.843 333 Q CB -0.582 27.470 28.738 -1.143 0.000 0.904 333 Q HN 0.204 nan 8.270 nan 0.000 0.420 334 Q N 0.691 120.286 119.800 -0.341 0.000 2.245 334 Q HA -0.107 4.226 4.340 -0.010 0.000 0.201 334 Q C 1.801 177.730 176.000 -0.119 0.000 0.955 334 Q CA 1.318 57.009 55.803 -0.187 0.000 0.870 334 Q CB 0.186 28.838 28.738 -0.142 0.000 0.945 334 Q HN 0.359 nan 8.270 nan 0.000 0.461 335 Q N -1.133 118.606 119.800 -0.102 0.000 2.084 335 Q HA -0.119 4.215 4.340 -0.010 0.000 0.202 335 Q C 1.969 177.930 176.000 -0.066 0.000 0.978 335 Q CA 1.717 57.498 55.803 -0.036 0.000 0.844 335 Q CB 0.058 28.822 28.738 0.043 0.000 0.898 335 Q HN 0.252 nan 8.270 nan 0.000 0.426 336 V N 0.633 120.462 119.914 -0.141 0.000 2.379 336 V HA -0.216 3.898 4.120 -0.010 0.000 0.245 336 V C 2.198 178.253 176.094 -0.066 0.000 1.044 336 V CA 1.605 63.824 62.300 -0.135 0.000 1.036 336 V CB -0.840 30.885 31.823 -0.163 0.000 0.664 336 V HN 0.381 nan 8.190 nan 0.000 0.453 337 A N 0.036 122.806 122.820 -0.083 0.000 1.902 337 A HA -0.257 4.056 4.320 -0.010 0.000 0.217 337 A C 1.976 179.538 177.584 -0.037 0.000 1.181 337 A CA 2.098 54.099 52.037 -0.059 0.000 0.623 337 A CB -0.593 18.356 19.000 -0.084 0.000 0.818 337 A HN 0.534 nan 8.150 nan 0.000 0.443 338 D N -0.193 120.185 120.400 -0.036 0.000 2.178 338 D HA -0.065 4.569 4.640 -0.010 0.000 0.202 338 D C 1.799 178.099 176.300 -0.000 0.000 0.974 338 D CA 0.903 54.893 54.000 -0.016 0.000 0.841 338 D CB -0.285 40.508 40.800 -0.012 0.000 0.953 338 D HN 0.530 nan 8.370 nan 0.000 0.478 339 I N 0.858 121.431 120.570 0.005 0.000 2.315 339 I HA -0.194 3.970 4.170 -0.010 0.000 0.248 339 I C 2.430 178.559 176.117 0.019 0.000 1.117 339 I CA 0.861 62.175 61.300 0.024 0.000 1.404 339 I CB -0.052 37.975 38.000 0.045 0.000 1.071 339 I HN -0.021 nan 8.210 nan 0.000 0.419 340 E N 0.807 121.012 120.200 0.008 0.000 2.051 340 E HA -0.190 4.154 4.350 -0.010 0.000 0.192 340 E C 2.315 178.919 176.600 0.006 0.000 0.991 340 E CA 1.457 57.862 56.400 0.008 0.000 0.799 340 E CB 0.167 29.869 29.700 0.003 0.000 0.748 340 E HN 0.239 nan 8.360 nan 0.000 0.449 341 V N 1.161 121.076 119.914 0.002 0.000 2.255 341 V HA -0.308 3.806 4.120 -0.010 0.000 0.247 341 V C 2.624 178.722 176.094 0.007 0.000 1.051 341 V CA 2.357 64.659 62.300 0.002 0.000 1.018 341 V CB -0.715 31.106 31.823 -0.003 0.000 0.641 341 V HN 0.402 nan 8.190 nan 0.000 0.445 342 Q N -0.621 119.185 119.800 0.010 0.000 2.135 342 Q HA -0.198 4.136 4.340 -0.010 0.000 0.204 342 Q C 2.217 178.227 176.000 0.017 0.000 0.981 342 Q CA 1.710 57.522 55.803 0.015 0.000 0.856 342 Q CB -0.139 28.609 28.738 0.018 0.000 0.902 342 Q HN 0.625 nan 8.270 nan 0.000 0.425 343 L N -0.205 121.029 121.223 0.019 0.000 2.027 343 L HA -0.180 4.154 4.340 -0.010 0.000 0.206 343 L C 2.708 179.589 176.870 0.018 0.000 1.074 343 L CA 1.233 56.085 54.840 0.020 0.000 0.745 343 L CB -0.365 41.708 42.059 0.023 0.000 0.898 343 L HN 0.191 nan 8.230 nan 0.000 0.433 344 R N -0.126 120.382 120.500 0.014 0.000 2.073 344 R HA -0.228 4.105 4.340 -0.010 0.000 0.234 344 R C 2.238 178.546 176.300 0.013 0.000 1.134 344 R CA 1.870 57.977 56.100 0.011 0.000 0.952 344 R CB -0.331 29.973 30.300 0.007 0.000 0.850 344 R HN 0.407 nan 8.270 nan 0.000 0.433 345 E N 0.857 121.065 120.200 0.013 0.000 2.051 345 E HA -0.221 4.123 4.350 -0.010 0.000 0.192 345 E C 1.751 178.361 176.600 0.017 0.000 0.991 345 E CA 1.307 57.715 56.400 0.013 0.000 0.799 345 E CB 0.170 29.877 29.700 0.012 0.000 0.748 345 E HN 0.361 nan 8.360 nan 0.000 0.449 346 Q N -0.448 119.364 119.800 0.020 0.000 2.424 346 Q HA 0.090 4.424 4.340 -0.010 0.000 0.204 346 Q C 1.916 177.933 176.000 0.029 0.000 0.933 346 Q CA 0.216 56.033 55.803 0.024 0.000 0.929 346 Q CB 0.462 29.215 28.738 0.024 0.000 1.037 346 Q HN 0.346 nan 8.270 nan 0.000 0.511 347 L N -0.495 120.744 121.223 0.028 0.000 2.513 347 L HA 0.153 4.487 4.340 -0.010 0.000 0.222 347 L C 2.260 179.147 176.870 0.029 0.000 1.096 347 L CA 0.160 55.020 54.840 0.033 0.000 0.857 347 L CB -0.255 41.823 42.059 0.032 0.000 1.026 347 L HN 0.153 nan 8.230 nan 0.000 0.469 348 A N 1.590 124.424 122.820 0.023 0.000 1.915 348 A HA -0.197 4.117 4.320 -0.010 0.000 0.220 348 A C -0.161 177.435 177.584 0.020 0.000 1.198 348 A CA 2.039 54.088 52.037 0.019 0.000 0.647 348 A CB -1.860 17.149 19.000 0.015 0.000 0.825 348 A HN 0.271 nan 8.150 nan 0.000 0.456 349 P HA -0.098 nan 4.420 nan 0.000 0.219 349 P C 1.463 178.779 177.300 0.027 0.000 1.146 349 P CA 1.573 64.688 63.100 0.024 0.000 0.808 349 P CB -0.136 31.582 31.700 0.030 0.000 0.779 350 A N -0.098 122.742 122.820 0.033 0.000 2.125 350 A HA -0.173 4.141 4.320 -0.010 0.000 0.219 350 A C 2.071 179.667 177.584 0.021 0.000 1.156 350 A CA 1.050 53.108 52.037 0.036 0.000 0.671 350 A CB -0.932 18.097 19.000 0.048 0.000 0.794 350 A HN 0.134 nan 8.150 nan 0.000 0.459 351 R N -0.179 120.330 120.500 0.016 0.000 2.316 351 R HA -0.042 4.292 4.340 -0.010 0.000 0.202 351 R C 0.011 176.313 176.300 0.002 0.000 1.029 351 R CA 0.988 57.093 56.100 0.008 0.000 1.018 351 R CB -0.015 30.290 30.300 0.008 0.000 0.888 351 R HN 0.450 nan 8.270 nan 0.000 0.471 352 D N -0.184 120.218 120.400 0.004 0.000 2.395 352 D HA 0.119 4.753 4.640 -0.010 0.000 0.213 352 D C -0.018 176.277 176.300 -0.007 0.000 1.110 352 D CA 0.101 54.100 54.000 -0.001 0.000 0.835 352 D CB 0.673 41.474 40.800 0.003 0.000 0.965 352 D HN 0.104 nan 8.370 nan 0.000 0.505 353 A N 1.028 123.843 122.820 -0.008 0.000 2.304 353 A HA 0.319 4.633 4.320 -0.010 0.000 0.301 353 A C 1.286 178.843 177.584 -0.045 0.000 1.132 353 A CA -0.507 51.518 52.037 -0.019 0.000 0.819 353 A CB 0.843 19.841 19.000 -0.004 0.000 1.094 353 A HN 0.055 nan 8.150 nan 0.000 0.492 354 E N 1.662 121.821 120.200 -0.069 0.000 2.152 354 E HA -0.140 4.204 4.350 -0.010 0.000 0.192 354 E C 0.682 177.197 176.600 -0.142 0.000 0.983 354 E CA 0.860 57.204 56.400 -0.093 0.000 0.818 354 E CB -0.254 29.386 29.700 -0.100 0.000 0.758 354 E HN 0.560 nan 8.360 nan 0.000 0.467 355 M N 1.402 120.875 119.600 -0.211 0.000 2.561 355 M HA 0.160 4.634 4.480 -0.010 0.000 0.238 355 M C 0.141 176.304 176.300 -0.229 0.000 1.131 355 M CA 0.061 55.139 55.300 -0.371 0.000 1.046 355 M CB 0.194 32.334 32.600 -0.768 0.000 1.532 355 M HN -0.097 nan 8.290 nan 0.000 0.497 356 V N 0.437 120.287 119.914 -0.107 0.000 2.509 356 V HA 0.449 4.563 4.120 -0.010 0.000 0.284 356 V C 1.162 177.237 176.094 -0.031 0.000 1.047 356 V CA -0.144 62.129 62.300 -0.044 0.000 0.952 356 V CB 1.303 33.120 31.823 -0.012 0.000 0.988 356 V HN 0.358 nan 8.190 nan 0.000 0.469 357 A N 3.127 125.937 122.820 -0.018 0.000 2.035 357 A HA 0.345 4.658 4.320 -0.010 0.000 0.208 357 A C 0.508 178.086 177.584 -0.011 0.000 1.206 357 A CA 0.745 52.772 52.037 -0.017 0.000 0.773 357 A CB 0.122 19.110 19.000 -0.019 0.000 0.878 357 A HN 0.808 nan 8.150 nan 0.000 0.469 358 D N -2.667 117.730 120.400 -0.004 0.000 2.685 358 D HA 0.427 5.060 4.640 -0.010 0.000 0.236 358 D C -1.854 174.450 176.300 0.007 0.000 1.233 358 D CA -0.139 53.861 54.000 -0.001 0.000 0.760 358 D CB 1.724 42.520 40.800 -0.006 0.000 1.410 358 D HN -0.010 nan 8.370 nan 0.000 0.439 359 V N 2.992 122.911 119.914 0.008 0.000 2.531 359 V HA 0.727 4.841 4.120 -0.010 0.000 0.301 359 V C -0.551 175.547 176.094 0.007 0.000 1.034 359 V CA -0.683 61.625 62.300 0.013 0.000 0.865 359 V CB 1.722 33.556 31.823 0.018 0.000 0.995 359 V HN 0.629 nan 8.190 nan 0.000 0.424 360 R N 3.325 123.828 120.500 0.004 0.000 2.651 360 R HA 0.914 5.248 4.340 -0.010 0.000 0.278 360 R C -2.112 174.184 176.300 -0.006 0.000 1.010 360 R CA -0.795 55.302 56.100 -0.005 0.000 0.896 360 R CB 2.239 32.531 30.300 -0.014 0.000 1.211 360 R HN 0.329 nan 8.270 nan 0.000 0.456 361 V N 3.048 122.955 119.914 -0.011 0.000 2.709 361 V HA 0.581 4.694 4.120 -0.010 0.000 0.308 361 V C -1.261 174.818 176.094 -0.025 0.000 1.062 361 V CA -0.882 61.412 62.300 -0.010 0.000 0.901 361 V CB 1.937 33.760 31.823 0.001 0.000 1.003 361 V HN 0.701 nan 8.190 nan 0.000 0.425 362 L N 4.186 125.393 121.223 -0.027 0.000 2.528 362 L HA 0.833 5.167 4.340 -0.010 0.000 0.267 362 L C 0.404 177.270 176.870 -0.007 0.000 0.961 362 L CA 1.266 56.083 54.840 -0.038 0.000 0.866 362 L CB 1.349 43.358 42.059 -0.084 0.000 1.248 362 L HN 1.033 nan 8.230 nan 0.000 0.404 363 G N 3.966 112.774 108.800 0.014 0.000 2.651 363 G HA2 -0.273 3.680 3.960 -0.010 0.000 0.315 363 G HA3 -0.273 3.680 3.960 -0.010 0.000 0.315 363 G C 0.697 175.617 174.900 0.033 0.000 1.258 363 G CA 0.564 45.685 45.100 0.035 0.000 1.002 363 G HN 1.794 nan 8.290 nan 0.000 0.551 364 A N -0.104 122.749 122.820 0.056 0.000 2.370 364 A HA 0.642 4.956 4.320 -0.010 0.000 0.238 364 A C 0.748 178.382 177.584 0.083 0.000 1.289 364 A CA 0.451 52.542 52.037 0.089 0.000 0.885 364 A CB -0.336 18.772 19.000 0.180 0.000 0.961 364 A HN 0.664 nan 8.150 nan 0.000 0.499 365 I N 0.225 120.821 120.570 0.043 0.000 2.362 365 I HA 0.515 4.679 4.170 -0.010 0.000 0.289 365 I C 0.394 176.525 176.117 0.023 0.000 0.994 365 I CA -0.524 60.791 61.300 0.024 0.000 1.158 365 I CB 1.997 39.976 38.000 -0.035 0.000 1.315 365 I HN 0.151 nan 8.210 nan 0.000 0.451 366 G N 5.623 114.451 108.800 0.047 0.000 2.544 366 G HA2 0.656 4.609 3.960 -0.010 0.000 0.313 366 G HA3 0.656 4.609 3.960 -0.010 0.000 0.313 366 G C -1.176 173.768 174.900 0.073 0.000 1.316 366 G CA -0.396 44.730 45.100 0.043 0.000 0.944 366 G HN 0.328 nan 8.290 nan 0.000 0.489 367 V N 2.308 122.254 119.914 0.053 0.000 2.588 367 V HA 0.492 4.606 4.120 -0.010 0.000 0.304 367 V C -0.413 175.713 176.094 0.054 0.000 1.042 367 V CA -0.773 61.568 62.300 0.070 0.000 0.877 367 V CB 1.951 33.782 31.823 0.013 0.000 0.996 367 V HN 0.543 nan 8.190 nan 0.000 0.425 368 V N 4.028 123.989 119.914 0.078 0.000 2.326 368 V HA 0.372 4.486 4.120 -0.010 0.000 0.281 368 V C 0.072 176.208 176.094 0.070 0.000 1.015 368 V CA -0.485 61.858 62.300 0.072 0.000 0.823 368 V CB 1.418 33.298 31.823 0.095 0.000 1.009 368 V HN 0.958 nan 8.190 nan 0.000 0.436 369 E N 3.540 123.761 120.200 0.035 0.000 2.259 369 E HA 0.475 4.818 4.350 -0.010 0.000 0.281 369 E C 0.058 176.679 176.600 0.034 0.000 1.027 369 E CA -0.376 56.035 56.400 0.018 0.000 0.838 369 E CB 1.248 30.939 29.700 -0.014 0.000 1.066 369 E HN 0.798 nan 8.360 nan 0.000 0.401 370 T N 0.421 115.011 114.554 0.061 0.000 2.936 370 T HA 0.202 4.546 4.350 -0.010 0.000 0.282 370 T C 1.256 175.969 174.700 0.022 0.000 1.003 370 T CA -0.110 62.021 62.100 0.052 0.000 1.005 370 T CB 1.461 70.442 68.868 0.188 0.000 1.097 370 T HN 0.524 nan 8.240 nan 0.000 0.532 371 T N -1.937 112.618 114.554 0.002 0.000 2.985 371 T HA 0.084 4.427 4.350 -0.010 0.000 0.266 371 T C 0.307 174.998 174.700 -0.014 0.000 1.076 371 T CA 0.695 62.809 62.100 0.023 0.000 1.135 371 T CB -0.535 68.399 68.868 0.109 0.000 0.890 371 T HN 0.770 nan 8.240 nan 0.000 0.480 372 H N 1.124 120.158 119.070 -0.061 0.000 2.731 372 H HA 0.588 5.137 4.556 -0.011 0.000 0.368 372 H C -2.884 172.565 175.328 0.202 0.000 1.168 372 H CA -2.443 53.633 56.048 0.047 0.000 1.181 372 H CB 1.094 30.878 29.762 0.038 0.000 1.743 372 H HN 0.019 nan 8.280 nan 0.000 0.547 373 P HA 0.014 nan 4.420 nan 0.000 0.271 373 P C -0.389 177.074 177.300 0.271 0.000 1.218 373 P CA -0.409 62.822 63.100 0.218 0.000 0.780 373 P CB 0.498 32.278 31.700 0.133 0.000 0.901 374 V N -0.043 119.946 119.914 0.125 0.000 2.881 374 V HA 0.328 4.442 4.120 -0.010 0.000 0.303 374 V C 0.497 176.545 176.094 -0.078 0.000 1.070 374 V CA -0.681 61.535 62.300 -0.139 0.000 1.074 374 V CB 0.629 32.320 31.823 -0.220 0.000 1.012 374 V HN 0.452 nan 8.190 nan 0.000 0.482 375 N N 4.300 122.912 118.700 -0.147 0.000 2.439 375 N HA 0.166 4.900 4.740 -0.010 0.000 0.243 375 N C 0.812 176.291 175.510 -0.052 0.000 1.088 375 N CA -0.344 52.678 53.050 -0.046 0.000 0.940 375 N CB 1.030 39.507 38.487 -0.017 0.000 1.180 375 N HN 0.776 nan 8.380 nan 0.000 0.505 376 M N 2.341 121.938 119.600 -0.005 0.000 2.080 376 M HA -0.155 4.319 4.480 -0.010 0.000 0.260 376 M C 1.852 178.157 176.300 0.008 0.000 1.068 376 M CA 1.402 56.709 55.300 0.011 0.000 1.109 376 M CB -1.482 31.156 32.600 0.064 0.000 1.342 376 M HN 0.640 nan 8.290 nan 0.000 0.405 377 A N -0.116 122.722 122.820 0.031 0.000 1.873 377 A HA 0.055 4.369 4.320 -0.010 0.000 0.215 377 A C 2.411 180.018 177.584 0.039 0.000 1.186 377 A CA 2.084 54.153 52.037 0.053 0.000 0.616 377 A CB -0.889 18.142 19.000 0.052 0.000 0.823 377 A HN 0.486 nan 8.150 nan 0.000 0.442 378 A N -0.766 122.071 122.820 0.028 0.000 1.897 378 A HA 0.065 4.379 4.320 -0.010 0.000 0.215 378 A C 2.099 179.583 177.584 -0.167 0.000 1.181 378 A CA 1.597 53.667 52.037 0.056 0.000 0.620 378 A CB -0.563 18.552 19.000 0.190 0.000 0.821 378 A HN 0.593 nan 8.150 nan 0.000 0.443 379 L N -0.542 120.504 121.223 -0.295 0.000 2.093 379 L HA -0.121 4.213 4.340 -0.010 0.000 0.208 379 L C 2.402 178.933 176.870 -0.566 0.000 1.085 379 L CA 2.460 56.878 54.840 -0.704 0.000 0.755 379 L CB -0.720 40.997 42.059 -0.570 0.000 0.904 379 L HN 0.458 nan 8.230 nan 0.000 0.435 380 Q N -0.026 119.625 119.800 -0.250 0.000 2.084 380 Q HA -0.248 4.086 4.340 -0.010 0.000 0.202 380 Q C 2.346 178.241 176.000 -0.174 0.000 0.978 380 Q CA 2.011 57.716 55.803 -0.165 0.000 0.844 380 Q CB -0.227 28.486 28.738 -0.041 0.000 0.898 380 Q HN 0.513 nan 8.270 nan 0.000 0.426 381 K N -1.052 119.308 120.400 -0.067 0.000 2.097 381 K HA -0.142 4.172 4.320 -0.010 0.000 0.205 381 K C 1.928 178.465 176.600 -0.105 0.000 1.050 381 K CA 1.101 57.391 56.287 0.005 0.000 0.938 381 K CB -0.339 32.241 32.500 0.134 0.000 0.718 381 K HN 0.275 nan 8.250 nan 0.000 0.442 382 F N 0.970 120.687 119.950 -0.387 0.000 2.091 382 F HA -0.212 4.308 4.527 -0.011 0.000 0.299 382 F C 1.559 177.161 175.800 -0.331 0.000 1.103 382 F CA 1.622 59.334 58.000 -0.480 0.000 1.228 382 F CB -0.520 37.808 39.000 -1.119 0.000 0.984 382 F HN -0.006 nan 8.300 nan 0.000 0.477 383 F N -0.644 119.024 119.950 -0.470 0.000 2.171 383 F HA -0.207 4.314 4.527 -0.009 0.000 0.300 383 F C 2.351 177.903 175.800 -0.414 0.000 1.090 383 F CA 0.924 58.621 58.000 -0.506 0.000 1.293 383 F CB -0.614 38.158 39.000 -0.380 0.000 1.013 383 F HN -0.196 nan 8.300 nan 0.000 0.486 384 V N 0.097 119.909 119.914 -0.169 0.000 2.407 384 V HA -0.277 3.837 4.120 -0.010 0.000 0.248 384 V C 1.909 177.917 176.094 -0.143 0.000 1.055 384 V CA 1.903 64.105 62.300 -0.163 0.000 1.049 384 V CB -0.533 31.100 31.823 -0.317 0.000 0.662 384 V HN 0.332 nan 8.190 nan 0.000 0.455 385 E N -0.409 119.680 120.200 -0.184 0.000 2.268 385 E HA -0.183 4.161 4.350 -0.010 0.000 0.195 385 E C 1.939 178.422 176.600 -0.196 0.000 0.995 385 E CA 0.651 56.959 56.400 -0.153 0.000 0.836 385 E CB -0.035 29.593 29.700 -0.119 0.000 0.763 385 E HN 0.549 nan 8.360 nan 0.000 0.491 386 Q N -0.621 118.999 119.800 -0.300 0.000 2.403 386 Q HA 0.076 4.410 4.340 -0.010 0.000 0.203 386 Q C 0.955 176.876 176.000 -0.131 0.000 0.932 386 Q CA 0.625 56.280 55.803 -0.247 0.000 0.945 386 Q CB 1.044 29.562 28.738 -0.366 0.000 1.045 386 Q HN 0.376 nan 8.270 nan 0.000 0.511 387 G N 0.983 109.719 108.800 -0.106 0.000 2.176 387 G HA2 -0.248 3.705 3.960 -0.010 0.000 0.252 387 G HA3 -0.248 3.705 3.960 -0.010 0.000 0.252 387 G C 0.183 175.051 174.900 -0.052 0.000 1.024 387 G CA 0.487 45.549 45.100 -0.064 0.000 0.755 387 G HN 0.365 nan 8.290 nan 0.000 0.507 388 V N -4.283 115.594 119.914 -0.062 0.000 2.962 388 V HA 0.866 4.980 4.120 -0.010 0.000 0.313 388 V C -0.109 175.977 176.094 -0.013 0.000 1.099 388 V CA -1.683 60.581 62.300 -0.060 0.000 0.971 388 V CB 2.219 33.960 31.823 -0.137 0.000 1.028 388 V HN 0.659 nan 8.190 nan 0.000 0.430 389 W N 5.202 126.368 121.300 -0.223 0.000 2.296 389 W HA 0.761 5.414 4.660 -0.012 0.000 0.316 389 W C -1.901 174.434 176.519 -0.308 0.000 1.022 389 W CA -0.797 56.402 57.345 -0.244 0.000 1.324 389 W CB 1.386 30.717 29.460 -0.215 0.000 1.227 389 W HN 0.631 nan 8.180 nan 0.000 0.409 390 I N 6.271 126.242 120.570 -0.998 0.000 2.499 390 I HA 0.245 4.408 4.170 -0.010 0.000 0.288 390 I C -0.375 175.164 176.117 -0.964 0.000 1.048 390 I CA -0.897 59.793 61.300 -1.016 0.000 1.062 390 I CB 2.448 39.574 38.000 -1.457 0.000 1.238 390 I HN 0.226 nan 8.210 nan 0.000 0.426 391 R N 8.523 128.581 120.500 -0.736 0.000 2.312 391 R HA 0.501 4.834 4.340 -0.010 0.000 0.310 391 R C -2.683 173.560 176.300 -0.095 0.000 1.064 391 R CA -1.715 54.119 56.100 -0.442 0.000 0.983 391 R CB 0.784 30.872 30.300 -0.353 0.000 1.139 391 R HN 0.230 nan 8.270 nan 0.000 0.536 392 P HA 0.375 nan 4.420 nan 0.000 0.279 392 P C -1.148 176.392 177.300 0.399 0.000 1.276 392 P CA -0.400 62.816 63.100 0.193 0.000 0.801 392 P CB 0.644 32.428 31.700 0.140 0.000 1.127 393 F N -3.671 116.405 119.950 0.210 0.000 2.654 393 F HA 0.554 5.074 4.527 -0.012 0.000 0.314 393 F C 0.453 176.326 175.800 0.122 0.000 1.116 393 F CA 0.114 58.209 58.000 0.157 0.000 1.017 393 F CB 0.734 39.836 39.000 0.169 0.000 1.285 393 F HN 0.753 nan 8.300 nan 0.000 0.448 394 G N 3.623 112.477 108.800 0.090 0.000 2.634 394 G HA2 -0.360 3.593 3.960 -0.010 0.000 0.318 394 G HA3 -0.360 3.593 3.960 -0.010 0.000 0.318 394 G C 0.401 175.283 174.900 -0.031 0.000 1.207 394 G CA 0.719 45.819 45.100 0.001 0.000 0.987 394 G HN 0.929 nan 8.290 nan 0.000 0.547 395 K N 0.385 120.722 120.400 -0.105 0.000 2.498 395 K HA 0.487 4.801 4.320 -0.010 0.000 0.207 395 K C -0.245 176.321 176.600 -0.057 0.000 1.033 395 K CA -0.094 56.184 56.287 -0.015 0.000 1.138 395 K CB 0.217 32.713 32.500 -0.007 0.000 0.860 395 K HN 0.315 nan 8.250 nan 0.000 0.490 396 L N 1.449 122.570 121.223 -0.170 0.000 2.376 396 L HA 0.517 4.851 4.340 -0.010 0.000 0.275 396 L C -0.561 176.367 176.870 0.097 0.000 0.987 396 L CA -0.738 54.042 54.840 -0.101 0.000 0.828 396 L CB 1.871 43.736 42.059 -0.324 0.000 1.249 396 L HN -0.022 nan 8.230 nan 0.000 0.409 397 I N 4.272 124.943 120.570 0.167 0.000 2.359 397 I HA 0.361 4.525 4.170 -0.010 0.000 0.284 397 I C -0.835 175.394 176.117 0.187 0.000 1.018 397 I CA -0.574 60.828 61.300 0.171 0.000 1.173 397 I CB 0.661 38.771 38.000 0.183 0.000 1.326 397 I HN 0.506 nan 8.210 nan 0.000 0.462 398 Y N 5.224 125.537 120.300 0.022 0.000 2.581 398 Y HA 0.867 5.410 4.550 -0.011 0.000 0.345 398 Y C -1.669 174.231 175.900 -0.001 0.000 1.036 398 Y CA -1.412 56.692 58.100 0.008 0.000 1.042 398 Y CB 1.421 39.889 38.460 0.012 0.000 1.289 398 Y HN 0.222 nan 8.280 nan 0.000 0.471 399 L N 4.001 125.253 121.223 0.050 0.000 2.385 399 L HA 0.602 4.936 4.340 -0.010 0.000 0.273 399 L C -0.856 176.063 176.870 0.082 0.000 0.990 399 L CA -1.086 53.741 54.840 -0.022 0.000 0.821 399 L CB 2.159 44.200 42.059 -0.030 0.000 1.279 399 L HN 0.796 nan 8.230 nan 0.000 0.412 400 M N 3.814 123.470 119.600 0.094 0.000 1.962 400 M HA 0.344 4.818 4.480 -0.010 0.000 0.227 400 M C -2.862 173.521 176.300 0.138 0.000 0.890 400 M CA -1.366 54.019 55.300 0.142 0.000 0.843 400 M CB 1.378 34.096 32.600 0.196 0.000 1.894 400 M HN 0.154 nan 8.290 nan 0.000 0.359 401 P HA 0.488 nan 4.420 nan 0.000 0.278 401 P C -2.803 174.563 177.300 0.109 0.000 1.258 401 P CA -1.511 61.650 63.100 0.103 0.000 0.811 401 P CB 0.062 31.815 31.700 0.088 0.000 1.063 402 P HA -0.002 nan 4.420 nan 0.000 0.266 402 P C 0.707 178.097 177.300 0.149 0.000 1.195 402 P CA 0.355 63.442 63.100 -0.022 0.000 0.768 402 P CB -0.131 31.557 31.700 -0.019 0.000 0.838 403 Y N 2.110 122.430 120.300 0.034 0.000 2.403 403 Y HA -0.102 4.445 4.550 -0.006 0.000 0.291 403 Y C 1.834 177.789 175.900 0.092 0.000 1.143 403 Y CA 0.806 58.953 58.100 0.078 0.000 1.257 403 Y CB -1.349 37.178 38.460 0.112 0.000 0.984 403 Y HN 0.331 nan 8.280 nan 0.000 0.550 404 I N -2.281 118.433 120.570 0.240 0.000 3.812 404 I HA 0.159 4.323 4.170 -0.010 0.000 0.320 404 I C 0.794 176.988 176.117 0.128 0.000 1.276 404 I CA -0.095 61.312 61.300 0.178 0.000 1.164 404 I CB -0.305 37.799 38.000 0.173 0.000 1.009 404 I HN -0.094 nan 8.210 nan 0.000 0.431 405 I N 2.516 123.161 120.570 0.125 0.000 2.752 405 I HA 0.018 4.181 4.170 -0.010 0.000 0.287 405 I C 0.046 176.207 176.117 0.074 0.000 1.188 405 I CA 0.021 61.377 61.300 0.093 0.000 1.427 405 I CB 0.624 38.677 38.000 0.089 0.000 1.365 405 I HN 0.190 nan 8.210 nan 0.000 0.585 406 L N 9.195 130.453 121.223 0.058 0.000 2.397 406 L HA 0.196 4.530 4.340 -0.010 0.000 0.271 406 L C -1.490 175.402 176.870 0.038 0.000 1.148 406 L CA -1.356 53.510 54.840 0.044 0.000 0.825 406 L CB 0.302 42.382 42.059 0.035 0.000 1.117 406 L HN 0.518 nan 8.230 nan 0.000 0.456 407 P HA -0.254 nan 4.420 nan 0.000 0.217 407 P C 1.193 178.506 177.300 0.022 0.000 1.151 407 P CA 1.376 64.492 63.100 0.026 0.000 0.849 407 P CB 0.082 31.794 31.700 0.021 0.000 0.787 408 Q N -0.758 119.054 119.800 0.020 0.000 2.230 408 Q HA -0.149 4.185 4.340 -0.010 0.000 0.202 408 Q C 2.037 178.046 176.000 0.015 0.000 0.963 408 Q CA 1.030 56.843 55.803 0.016 0.000 0.866 408 Q CB -0.818 27.928 28.738 0.014 0.000 0.931 408 Q HN 0.329 nan 8.270 nan 0.000 0.452 409 Q N 0.692 120.503 119.800 0.019 0.000 2.083 409 Q HA 0.012 4.346 4.340 -0.010 0.000 0.198 409 Q C 2.187 178.195 176.000 0.014 0.000 0.969 409 Q CA 0.970 56.783 55.803 0.017 0.000 0.838 409 Q CB -0.003 28.751 28.738 0.027 0.000 0.900 409 Q HN 0.398 nan 8.270 nan 0.000 0.436 410 L N 0.667 121.903 121.223 0.021 0.000 2.083 410 L HA -0.243 4.091 4.340 -0.010 0.000 0.209 410 L C 2.262 179.138 176.870 0.011 0.000 1.083 410 L CA 1.316 56.167 54.840 0.019 0.000 0.752 410 L CB -0.104 41.972 42.059 0.028 0.000 0.899 410 L HN 0.373 nan 8.230 nan 0.000 0.433 411 Q N -0.624 119.184 119.800 0.014 0.000 2.084 411 Q HA -0.232 4.102 4.340 -0.010 0.000 0.202 411 Q C 2.244 178.252 176.000 0.013 0.000 0.978 411 Q CA 1.523 57.335 55.803 0.016 0.000 0.844 411 Q CB 0.001 28.749 28.738 0.017 0.000 0.898 411 Q HN 0.453 nan 8.270 nan 0.000 0.426 412 R N 0.059 120.562 120.500 0.006 0.000 2.096 412 R HA -0.130 4.204 4.340 -0.010 0.000 0.235 412 R C 2.233 178.525 176.300 -0.013 0.000 1.127 412 R CA 1.047 57.146 56.100 -0.001 0.000 0.968 412 R CB -0.232 30.063 30.300 -0.010 0.000 0.861 412 R HN 0.246 nan 8.270 nan 0.000 0.440 413 L N -0.173 121.033 121.223 -0.028 0.000 2.023 413 L HA -0.136 4.198 4.340 -0.010 0.000 0.205 413 L C 2.702 179.550 176.870 -0.037 0.000 1.073 413 L CA 1.716 56.515 54.840 -0.068 0.000 0.745 413 L CB -0.890 41.122 42.059 -0.078 0.000 0.900 413 L HN 0.342 nan 8.230 nan 0.000 0.435 414 T N -2.217 112.334 114.554 -0.005 0.000 2.833 414 T HA -0.129 4.215 4.350 -0.010 0.000 0.269 414 T C 1.911 176.643 174.700 0.053 0.000 1.054 414 T CA 0.960 63.073 62.100 0.021 0.000 1.135 414 T CB -0.405 68.478 68.868 0.024 0.000 0.869 414 T HN 0.309 nan 8.240 nan 0.000 0.466 415 A N 2.006 124.859 122.820 0.054 0.000 1.873 415 A HA 0.366 4.680 4.320 -0.010 0.000 0.215 415 A C 2.858 180.524 177.584 0.138 0.000 1.186 415 A CA 1.777 53.862 52.037 0.081 0.000 0.616 415 A CB -1.429 17.609 19.000 0.063 0.000 0.823 415 A HN 0.729 nan 8.150 nan 0.000 0.442 416 A N -0.496 122.409 122.820 0.142 0.000 1.940 416 A HA -0.022 4.291 4.320 -0.010 0.000 0.219 416 A C 2.231 180.082 177.584 0.446 0.000 1.176 416 A CA 1.862 54.071 52.037 0.287 0.000 0.631 416 A CB -0.942 18.185 19.000 0.211 0.000 0.814 416 A HN 0.392 nan 8.150 nan 0.000 0.446 417 V N 1.000 121.083 119.914 0.281 0.000 2.295 417 V HA -0.277 3.837 4.120 -0.010 0.000 0.246 417 V C 2.337 178.573 176.094 0.236 0.000 1.049 417 V CA 2.108 64.577 62.300 0.281 0.000 1.024 417 V CB -0.942 30.957 31.823 0.127 0.000 0.648 417 V HN 0.574 nan 8.190 nan 0.000 0.447 418 N N 0.059 118.861 118.700 0.171 0.000 2.104 418 N HA -0.204 4.529 4.740 -0.010 0.000 0.190 418 N C 2.045 177.643 175.510 0.146 0.000 1.024 418 N CA 1.615 54.745 53.050 0.134 0.000 0.853 418 N CB -0.346 38.200 38.487 0.099 0.000 1.008 418 N HN 0.434 nan 8.380 nan 0.000 0.424 419 R N 0.853 121.467 120.500 0.191 0.000 2.081 419 R HA -0.038 4.295 4.340 -0.010 0.000 0.235 419 R C 2.107 178.477 176.300 0.116 0.000 1.131 419 R CA 1.402 57.612 56.100 0.184 0.000 0.960 419 R CB -0.186 30.306 30.300 0.320 0.000 0.856 419 R HN 0.171 nan 8.270 nan 0.000 0.436 420 A N 0.277 123.186 122.820 0.148 0.000 2.019 420 A HA -0.105 4.209 4.320 -0.010 0.000 0.219 420 A C 1.910 179.631 177.584 0.228 0.000 1.164 420 A CA 1.591 53.651 52.037 0.040 0.000 0.644 420 A CB -0.283 18.710 19.000 -0.010 0.000 0.805 420 A HN 0.338 nan 8.150 nan 0.000 0.449 421 V N -3.589 116.459 119.914 0.224 0.000 3.596 421 V HA 0.087 4.201 4.120 -0.010 0.000 0.289 421 V C 1.434 177.570 176.094 0.070 0.000 1.336 421 V CA 0.446 62.879 62.300 0.221 0.000 1.137 421 V CB -0.215 31.711 31.823 0.171 0.000 0.966 421 V HN 0.355 nan 8.190 nan 0.000 0.428 422 Q N 2.553 122.385 119.800 0.054 0.000 2.230 422 Q HA 0.057 4.391 4.340 -0.010 0.000 0.202 422 Q C 0.577 176.549 176.000 -0.047 0.000 0.963 422 Q CA 1.701 57.503 55.803 -0.001 0.000 0.866 422 Q CB 0.038 28.778 28.738 0.002 0.000 0.931 422 Q HN 1.068 nan 8.270 nan 0.000 0.452 423 D N -2.782 117.586 120.400 -0.053 0.000 2.825 423 D HA 0.095 4.729 4.640 -0.010 0.000 0.327 423 D C -0.054 176.195 176.300 -0.085 0.000 1.277 423 D CA -0.592 53.346 54.000 -0.104 0.000 0.950 423 D CB 0.028 40.760 40.800 -0.114 0.000 1.438 423 D HN -0.212 nan 8.370 nan 0.000 0.526 424 E N -0.819 119.307 120.200 -0.122 0.000 2.482 424 E HA -0.023 4.321 4.350 -0.010 0.000 0.196 424 E C 1.073 177.666 176.600 -0.012 0.000 1.047 424 E CA 0.730 57.091 56.400 -0.066 0.000 0.869 424 E CB -0.258 29.359 29.700 -0.138 0.000 0.836 424 E HN 0.429 nan 8.360 nan 0.000 0.520 425 T N 1.016 115.448 114.554 -0.204 0.000 2.620 425 T HA -0.219 4.124 4.350 -0.010 0.000 0.267 425 T C 1.097 175.505 174.700 -0.486 0.000 1.044 425 T CA 1.407 63.214 62.100 -0.487 0.000 1.161 425 T CB -0.345 67.959 68.868 -0.941 0.000 0.862 425 T HN 0.247 nan 8.240 nan 0.000 0.438 426 F N 0.089 119.963 119.950 -0.126 0.000 2.663 426 F HA 0.382 4.903 4.527 -0.010 0.000 0.299 426 F C -0.015 175.426 175.800 -0.600 0.000 1.143 426 F CA -0.824 56.949 58.000 -0.379 0.000 1.387 426 F CB -0.144 38.520 39.000 -0.561 0.000 1.019 426 F HN 0.037 nan 8.300 nan 0.000 0.523 427 F N -2.158 117.786 119.950 -0.010 0.000 2.556 427 F HA 0.508 5.028 4.527 -0.011 0.000 0.327 427 F C 1.120 176.921 175.800 0.002 0.000 1.059 427 F CA -1.030 56.969 58.000 -0.002 0.000 0.953 427 F CB 0.989 39.957 39.000 -0.053 0.000 1.227 427 F HN -0.036 nan 8.300 nan 0.000 0.478 428 C N -0.171 119.277 119.300 0.246 0.000 5.885 428 C HA -0.240 4.213 4.460 -0.010 0.000 0.328 428 C C 0.077 175.124 174.990 0.094 0.000 2.433 428 C CA 0.761 59.878 59.018 0.165 0.000 2.197 428 C CB -1.498 26.327 27.740 0.142 0.000 3.236 428 C HN 0.970 nan 8.230 nan 0.000 0.260 429 Q N 0.000 119.838 119.800 0.063 0.000 2.315 429 Q HA 0.000 4.334 4.340 -0.010 0.000 0.214 429 Q CA 0.000 55.829 55.803 0.043 0.000 1.022 429 Q CB 0.000 28.767 28.738 0.048 0.000 1.108 429 Q HN 0.000 nan 8.270 nan 0.000 0.481