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 2vgf_1_D DATA FIRST_RESID 57 DATA SEQUENCE QQQQLPAAMA DTFLEHLCLL DIDSEPVAAR STSIIATIGP ASRSVERLKE DATA SEQUENCE MIKAGMNIAR LNFSHGSHEY HAESIANVRE AVESFAGSPL SYRPVAIALD DATA SEQUENCE TKGPEIRTGX XXXXPESEVE LVKGSQVLVT VDPAFRTRGN ANTVWVDYPN DATA SEQUENCE IVRVVPVGGR IYIDDGLISL VVQKIGPEGL VTQVENGGVL GSRKGVNLPG DATA SEQUENCE AQVDLPGLSE QDVRDLRFGV EHGVDIVFAS FVRKASDVAA VRAALGPEGH DATA SEQUENCE GIKIISKIEN HEGVKRFDEI LEVSDGIMVA RGDLGIEIPA EKVFLAQKMM DATA SEQUENCE IGRCNLAGKP VVCATQMLES MITKPRPMRA ETSDVANAVL DGADCIMLSG DATA SEQUENCE ETAKGNFPVE AVKMQHAIAR EAEAAVYHRQ LFEELRRAAP LSRDPTEVTA DATA SEQUENCE IGAVEAAFKC CAAAIIVLTT TGRSAQLLSR YRPRAAVIAV TRSAQAARQV DATA SEQUENCE HLCRGVFPLL YREPPEAIWA DDVDRRVQFG IESGKLRGFL RVGDLVIVVT DATA SEQUENCE GWRPGSGYTN IMRVLSI 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 57 Q HA 0.000 nan 4.340 nan 0.000 0.214 57 Q C 0.000 176.006 176.000 0.010 0.000 1.003 57 Q CA 0.000 55.809 55.803 0.010 0.000 1.022 57 Q CB 0.000 28.749 28.738 0.018 0.000 1.108 58 Q N 0.130 119.940 119.800 0.016 0.000 2.699 58 Q HA 0.440 4.766 4.340 -0.023 0.000 0.240 58 Q C -0.806 175.211 176.000 0.029 0.000 1.033 58 Q CA -0.674 55.140 55.803 0.018 0.000 0.938 58 Q CB 0.747 29.495 28.738 0.016 0.000 1.312 58 Q HN 0.463 nan 8.270 nan 0.000 0.507 59 Q N 0.861 120.681 119.800 0.034 0.000 2.372 59 Q HA -0.322 4.004 4.340 -0.023 0.000 0.333 59 Q C -0.811 175.233 176.000 0.073 0.000 1.285 59 Q CA 0.410 56.246 55.803 0.055 0.000 0.983 59 Q CB -1.523 27.250 28.738 0.060 0.000 1.229 59 Q HN 0.436 nan 8.270 nan 0.000 0.442 60 Q N -1.708 118.120 119.800 0.046 0.000 2.411 60 Q HA -0.255 4.071 4.340 -0.023 0.000 0.305 60 Q C 0.771 176.810 176.000 0.064 0.000 1.273 60 Q CA 1.098 56.922 55.803 0.034 0.000 0.895 60 Q CB -0.997 27.759 28.738 0.029 0.000 1.198 60 Q HN 0.492 nan 8.270 nan 0.000 0.470 61 L N 0.349 121.610 121.223 0.064 0.000 2.042 61 L HA -0.116 4.210 4.340 -0.023 0.000 0.210 61 L C -0.364 176.548 176.870 0.070 0.000 1.076 61 L CA 2.404 57.291 54.840 0.080 0.000 0.749 61 L CB -1.764 40.332 42.059 0.062 0.000 0.893 61 L HN 0.233 nan 8.230 nan 0.000 0.432 62 P HA -0.161 nan 4.420 nan 0.000 0.216 62 P C 1.580 178.888 177.300 0.014 0.000 1.153 62 P CA 1.931 65.043 63.100 0.019 0.000 0.858 62 P CB -0.072 31.622 31.700 -0.010 0.000 0.789 63 A N 0.065 122.871 122.820 -0.023 0.000 1.898 63 A HA -0.063 4.243 4.320 -0.023 0.000 0.216 63 A C 2.339 180.021 177.584 0.163 0.000 1.181 63 A CA 1.941 53.919 52.037 -0.097 0.000 0.620 63 A CB -1.578 17.218 19.000 -0.340 0.000 0.819 63 A HN 0.193 nan 8.150 nan 0.000 0.442 64 A N -0.909 122.062 122.820 0.251 0.000 2.019 64 A HA -0.074 4.232 4.320 -0.023 0.000 0.219 64 A C 1.887 179.683 177.584 0.352 0.000 1.164 64 A CA 1.716 53.988 52.037 0.392 0.000 0.644 64 A CB -0.397 18.787 19.000 0.307 0.000 0.805 64 A HN 0.446 nan 8.150 nan 0.000 0.449 65 M N -0.330 119.406 119.600 0.226 0.000 2.431 65 M HA 0.280 4.746 4.480 -0.023 0.000 0.237 65 M C 0.927 177.337 176.300 0.184 0.000 1.130 65 M CA -0.008 55.401 55.300 0.181 0.000 1.002 65 M CB -1.263 31.404 32.600 0.111 0.000 1.524 65 M HN 0.366 nan 8.290 nan 0.000 0.482 66 A N 0.934 123.882 122.820 0.214 0.000 2.406 66 A HA 0.078 4.384 4.320 -0.023 0.000 0.243 66 A C 0.892 178.613 177.584 0.228 0.000 1.082 66 A CA 0.030 52.149 52.037 0.137 0.000 0.786 66 A CB 0.371 19.374 19.000 0.005 0.000 1.029 66 A HN 0.317 nan 8.150 nan 0.000 0.495 67 D N -0.676 119.814 120.400 0.150 0.000 2.348 67 D HA 0.065 4.691 4.640 -0.023 0.000 0.211 67 D C 0.616 177.043 176.300 0.212 0.000 0.998 67 D CA 1.625 55.724 54.000 0.165 0.000 0.873 67 D CB 0.274 41.130 40.800 0.093 0.000 0.925 67 D HN 0.775 nan 8.370 nan 0.000 0.524 68 T N -4.040 110.623 114.554 0.181 0.000 2.816 68 T HA 0.233 4.568 4.350 -0.023 0.000 0.299 68 T C 0.482 175.215 174.700 0.056 0.000 1.230 68 T CA -0.831 61.380 62.100 0.185 0.000 1.007 68 T CB 1.006 69.939 68.868 0.110 0.000 1.289 68 T HN -0.148 nan 8.240 nan 0.000 0.508 69 F N 0.589 120.535 119.950 -0.006 0.000 2.163 69 F HA 0.083 4.604 4.527 -0.009 0.000 0.297 69 F C 1.937 177.681 175.800 -0.093 0.000 1.094 69 F CA 1.001 58.906 58.000 -0.157 0.000 1.290 69 F CB -0.160 38.843 39.000 0.006 0.000 1.017 69 F HN 0.516 nan 8.300 nan 0.000 0.483 70 L N 1.124 122.325 121.223 -0.038 0.000 1.971 70 L HA -0.278 4.048 4.340 -0.023 0.000 0.215 70 L C 2.360 179.120 176.870 -0.183 0.000 1.072 70 L CA 2.212 56.984 54.840 -0.114 0.000 0.758 70 L CB -1.261 40.791 42.059 -0.012 0.000 0.889 70 L HN 0.290 nan 8.230 nan 0.000 0.433 71 E N -1.492 118.636 120.200 -0.120 0.000 2.065 71 E HA -0.380 3.956 4.350 -0.023 0.000 0.201 71 E C 2.206 178.688 176.600 -0.197 0.000 1.016 71 E CA 1.756 58.085 56.400 -0.118 0.000 0.818 71 E CB -0.248 29.419 29.700 -0.055 0.000 0.749 71 E HN 0.771 nan 8.360 nan 0.000 0.453 72 H N 0.234 119.054 119.070 -0.415 0.000 2.353 72 H HA -0.130 4.416 4.556 -0.018 0.000 0.298 72 H C 2.124 177.186 175.328 -0.444 0.000 1.103 72 H CA 1.891 57.625 56.048 -0.523 0.000 1.293 72 H CB -0.219 28.926 29.762 -1.028 0.000 1.372 72 H HN 0.123 nan 8.280 nan 0.000 0.501 73 L N -0.570 120.350 121.223 -0.505 0.000 2.017 73 L HA -0.236 4.090 4.340 -0.023 0.000 0.208 73 L C 2.753 179.424 176.870 -0.332 0.000 1.073 73 L CA 1.290 55.855 54.840 -0.458 0.000 0.745 73 L CB -0.640 41.170 42.059 -0.414 0.000 0.894 73 L HN 0.507 nan 8.230 nan 0.000 0.432 74 C N -0.020 119.126 119.300 -0.256 0.000 2.403 74 C HA -0.177 4.269 4.460 -0.023 0.000 0.279 74 C C 2.332 177.216 174.990 -0.178 0.000 1.269 74 C CA 0.605 59.517 59.018 -0.178 0.000 1.774 74 C CB -0.911 26.749 27.740 -0.134 0.000 1.993 74 C HN 0.418 nan 8.230 nan 0.000 0.496 75 L N 0.102 121.188 121.223 -0.228 0.000 2.653 75 L HA 0.225 4.551 4.340 -0.023 0.000 0.232 75 L C 0.302 177.051 176.870 -0.201 0.000 1.169 75 L CA -0.018 54.711 54.840 -0.186 0.000 0.951 75 L CB -0.426 41.540 42.059 -0.155 0.000 1.181 75 L HN 0.313 nan 8.230 nan 0.000 0.460 76 L N 1.128 122.208 121.223 -0.240 0.000 2.360 76 L HA 0.155 4.481 4.340 -0.023 0.000 0.276 76 L C -0.234 176.560 176.870 -0.126 0.000 1.121 76 L CA 0.164 54.877 54.840 -0.211 0.000 0.845 76 L CB 0.641 42.566 42.059 -0.224 0.000 1.143 76 L HN 0.015 nan 8.230 nan 0.000 0.452 77 D N 3.642 123.987 120.400 -0.092 0.000 2.481 77 D HA 0.187 4.812 4.640 -0.023 0.000 0.246 77 D C 0.901 177.174 176.300 -0.044 0.000 1.109 77 D CA -0.549 53.414 54.000 -0.062 0.000 0.845 77 D CB 1.477 42.247 40.800 -0.050 0.000 1.160 77 D HN 0.484 nan 8.370 nan 0.000 0.534 78 I N 0.230 120.776 120.570 -0.040 0.000 2.700 78 I HA -0.044 4.112 4.170 -0.023 0.000 0.261 78 I C 0.158 176.262 176.117 -0.022 0.000 1.219 78 I CA 0.964 62.246 61.300 -0.030 0.000 1.463 78 I CB 0.212 38.195 38.000 -0.028 0.000 1.092 78 I HN 0.060 nan 8.210 nan 0.000 0.452 79 D N 1.375 121.763 120.400 -0.021 0.000 2.325 79 D HA 0.064 4.690 4.640 -0.023 0.000 0.225 79 D C 0.627 176.921 176.300 -0.011 0.000 1.096 79 D CA 0.323 54.315 54.000 -0.014 0.000 0.844 79 D CB 0.455 41.246 40.800 -0.014 0.000 0.925 79 D HN 0.245 nan 8.370 nan 0.000 0.513 80 S N 1.612 117.305 115.700 -0.012 0.000 2.473 80 S HA 0.071 4.527 4.470 -0.023 0.000 0.312 80 S C 0.162 174.762 174.600 0.000 0.000 1.087 80 S CA -0.614 57.583 58.200 -0.006 0.000 1.077 80 S CB 0.289 63.484 63.200 -0.008 0.000 1.065 80 S HN -0.111 nan 8.310 nan 0.000 0.510 81 E N 4.883 125.085 120.200 0.003 0.000 2.413 81 E HA 0.239 4.575 4.350 -0.023 0.000 0.263 81 E C -2.209 174.398 176.600 0.012 0.000 1.015 81 E CA -2.148 54.256 56.400 0.006 0.000 0.916 81 E CB 0.005 29.710 29.700 0.007 0.000 0.947 81 E HN 0.449 nan 8.360 nan 0.000 0.440 82 P HA 0.097 nan 4.420 nan 0.000 0.272 82 P C -0.452 176.862 177.300 0.022 0.000 1.230 82 P CA -0.182 62.930 63.100 0.020 0.000 0.788 82 P CB 0.640 32.345 31.700 0.008 0.000 0.949 83 V N 0.891 120.822 119.914 0.028 0.000 3.333 83 V HA 0.575 4.681 4.120 -0.023 0.000 0.288 83 V C -1.000 175.112 176.094 0.029 0.000 0.895 83 V CA 0.172 62.489 62.300 0.028 0.000 1.226 83 V CB 0.295 32.130 31.823 0.021 0.000 0.873 83 V HN 0.826 nan 8.190 nan 0.000 0.492 84 A N 2.353 125.196 122.820 0.040 0.000 2.594 84 A HA 0.834 5.140 4.320 -0.023 0.000 0.301 84 A C -0.257 177.362 177.584 0.058 0.000 1.022 84 A CA 0.082 52.136 52.037 0.028 0.000 0.738 84 A CB 0.843 19.854 19.000 0.018 0.000 1.263 84 A HN 1.745 nan 8.150 nan 0.000 0.409 85 A N 1.638 124.468 122.820 0.016 0.000 2.561 85 A HA 0.505 4.811 4.320 -0.023 0.000 0.234 85 A C 0.794 178.515 177.584 0.229 0.000 1.055 85 A CA 0.765 52.844 52.037 0.069 0.000 0.756 85 A CB -0.127 18.538 19.000 -0.559 0.000 0.986 85 A HN 1.604 nan 8.150 nan 0.000 0.505 86 R N 1.508 122.196 120.500 0.312 0.000 2.490 86 R HA 0.398 4.724 4.340 -0.023 0.000 0.280 86 R C 0.610 177.107 176.300 0.328 0.000 1.077 86 R CA 0.245 56.492 56.100 0.244 0.000 1.065 86 R CB 0.546 30.918 30.300 0.119 0.000 1.003 86 R HN 0.597 nan 8.270 nan 0.000 0.470 87 S N 0.955 116.757 115.700 0.169 0.000 2.502 87 S HA -0.008 4.448 4.470 -0.023 0.000 0.228 87 S C 0.365 174.936 174.600 -0.050 0.000 1.061 87 S CA -0.133 58.074 58.200 0.010 0.000 0.935 87 S CB -0.051 63.163 63.200 0.025 0.000 0.809 87 S HN 0.666 nan 8.310 nan 0.000 0.510 88 T N 4.076 118.639 114.554 0.014 0.000 2.793 88 T HA 0.263 4.599 4.350 -0.023 0.000 0.289 88 T C 0.044 174.753 174.700 0.014 0.000 0.956 88 T CA 0.122 62.228 62.100 0.010 0.000 1.177 88 T CB 0.218 69.099 68.868 0.023 0.000 0.897 88 T HN 0.302 nan 8.240 nan 0.000 0.533 89 S N 3.144 118.842 115.700 -0.003 0.000 2.601 89 S HA 0.494 4.950 4.470 -0.023 0.000 0.271 89 S C 0.278 174.878 174.600 0.000 0.000 1.305 89 S CA -0.785 57.409 58.200 -0.010 0.000 1.022 89 S CB 0.700 63.895 63.200 -0.008 0.000 0.940 89 S HN 0.533 nan 8.310 nan 0.000 0.525 90 I N 2.023 122.584 120.570 -0.015 0.000 2.378 90 I HA 0.399 4.555 4.170 -0.023 0.000 0.291 90 I C -0.649 175.471 176.117 0.004 0.000 0.992 90 I CA -0.338 60.965 61.300 0.006 0.000 1.154 90 I CB 1.118 39.129 38.000 0.018 0.000 1.315 90 I HN 0.438 nan 8.210 nan 0.000 0.448 91 I N 5.930 126.521 120.570 0.035 0.000 2.321 91 I HA 0.554 4.710 4.170 -0.023 0.000 0.291 91 I C 0.112 176.268 176.117 0.066 0.000 0.998 91 I CA -0.397 60.946 61.300 0.072 0.000 1.227 91 I CB 1.538 39.609 38.000 0.118 0.000 1.368 91 I HN 0.572 nan 8.210 nan 0.000 0.466 92 A N 4.608 127.468 122.820 0.066 0.000 2.342 92 A HA 0.702 5.008 4.320 -0.023 0.000 0.323 92 A C -0.176 177.458 177.584 0.084 0.000 1.125 92 A CA -0.477 51.598 52.037 0.063 0.000 0.785 92 A CB 1.021 20.048 19.000 0.045 0.000 1.221 92 A HN 0.636 nan 8.150 nan 0.000 0.463 93 T N 3.437 118.044 114.554 0.087 0.000 2.817 93 T HA 0.383 4.718 4.350 -0.023 0.000 0.293 93 T C 0.171 174.927 174.700 0.095 0.000 0.964 93 T CA -0.090 62.074 62.100 0.106 0.000 1.085 93 T CB 0.295 69.229 68.868 0.109 0.000 0.921 93 T HN 0.384 nan 8.240 nan 0.000 0.502 94 I N 3.591 124.226 120.570 0.109 0.000 2.325 94 I HA 0.523 4.679 4.170 -0.023 0.000 0.291 94 I C 0.922 177.111 176.117 0.120 0.000 1.019 94 I CA 0.001 61.358 61.300 0.094 0.000 1.302 94 I CB 0.370 38.419 38.000 0.082 0.000 1.401 94 I HN 0.805 nan 8.210 nan 0.000 0.485 95 G N 6.976 115.831 108.800 0.092 0.000 2.975 95 G HA2 0.529 4.475 3.960 -0.023 0.000 0.291 95 G HA3 0.529 4.475 3.960 -0.023 0.000 0.291 95 G C -2.417 172.532 174.900 0.082 0.000 1.334 95 G CA -0.598 44.569 45.100 0.112 0.000 0.843 95 G HN 0.267 nan 8.290 nan 0.000 0.548 96 P HA -0.123 nan 4.420 nan 0.000 0.216 96 P C 1.904 179.216 177.300 0.020 0.000 1.154 96 P CA 2.478 65.609 63.100 0.051 0.000 0.865 96 P CB 0.120 31.838 31.700 0.030 0.000 0.789 97 A N -0.832 121.996 122.820 0.014 0.000 2.168 97 A HA 0.001 4.307 4.320 -0.023 0.000 0.215 97 A C 1.477 179.064 177.584 0.004 0.000 1.152 97 A CA 1.470 53.506 52.037 -0.002 0.000 0.716 97 A CB -0.773 18.222 19.000 -0.009 0.000 0.794 97 A HN 0.321 nan 8.150 nan 0.000 0.465 98 S N -2.325 113.385 115.700 0.016 0.000 2.794 98 S HA 0.463 4.918 4.470 -0.023 0.000 0.244 98 S C 0.456 175.063 174.600 0.011 0.000 1.045 98 S CA -0.453 57.758 58.200 0.018 0.000 1.114 98 S CB 0.205 63.424 63.200 0.030 0.000 1.085 98 S HN 0.445 nan 8.310 nan 0.000 0.488 99 R N 1.156 121.654 120.500 -0.003 0.000 2.257 99 R HA 0.260 4.585 4.340 -0.023 0.000 0.195 99 R C 0.740 177.025 176.300 -0.025 0.000 0.921 99 R CA 0.664 56.747 56.100 -0.027 0.000 1.069 99 R CB 0.365 30.631 30.300 -0.057 0.000 1.115 99 R HN 0.515 nan 8.270 nan 0.000 0.571 100 S N 0.569 116.260 115.700 -0.015 0.000 2.544 100 S HA -0.029 4.427 4.470 -0.023 0.000 0.290 100 S C 1.639 176.238 174.600 -0.002 0.000 1.276 100 S CA -0.380 57.813 58.200 -0.011 0.000 1.075 100 S CB 1.060 64.255 63.200 -0.008 0.000 0.849 100 S HN 0.058 nan 8.310 nan 0.000 0.494 101 V N 4.273 124.185 119.914 -0.004 0.000 2.252 101 V HA -0.221 3.885 4.120 -0.023 0.000 0.255 101 V C 2.746 178.845 176.094 0.008 0.000 1.071 101 V CA 2.491 64.793 62.300 0.003 0.000 1.050 101 V CB -0.900 30.920 31.823 -0.006 0.000 0.654 101 V HN 0.862 nan 8.190 nan 0.000 0.448 102 E N -0.499 119.702 120.200 0.001 0.000 2.072 102 E HA -0.195 4.141 4.350 -0.023 0.000 0.191 102 E C 2.283 178.895 176.600 0.019 0.000 0.985 102 E CA 1.222 57.625 56.400 0.005 0.000 0.801 102 E CB -0.365 29.333 29.700 -0.003 0.000 0.750 102 E HN 0.537 nan 8.360 nan 0.000 0.452 103 R N 0.433 120.942 120.500 0.015 0.000 2.096 103 R HA -0.149 4.177 4.340 -0.023 0.000 0.240 103 R C 2.251 178.572 176.300 0.035 0.000 1.139 103 R CA 1.040 57.152 56.100 0.021 0.000 0.952 103 R CB -0.382 29.925 30.300 0.011 0.000 0.854 103 R HN 0.078 nan 8.270 nan 0.000 0.436 104 L N 1.151 122.396 121.223 0.036 0.000 2.079 104 L HA -0.172 4.154 4.340 -0.023 0.000 0.210 104 L C 1.983 178.905 176.870 0.088 0.000 1.081 104 L CA 1.829 56.700 54.840 0.052 0.000 0.752 104 L CB -0.925 41.164 42.059 0.049 0.000 0.896 104 L HN 0.240 nan 8.230 nan 0.000 0.433 105 K N -0.377 120.087 120.400 0.106 0.000 2.009 105 K HA -0.211 4.095 4.320 -0.023 0.000 0.210 105 K C 1.927 178.635 176.600 0.181 0.000 1.049 105 K CA 1.602 58.012 56.287 0.205 0.000 0.929 105 K CB -0.164 32.410 32.500 0.124 0.000 0.714 105 K HN 0.393 nan 8.250 nan 0.000 0.440 106 E N 0.474 120.735 120.200 0.102 0.000 2.097 106 E HA -0.213 4.123 4.350 -0.023 0.000 0.196 106 E C 2.036 178.662 176.600 0.044 0.000 1.000 106 E CA 1.450 57.892 56.400 0.070 0.000 0.804 106 E CB -0.096 29.633 29.700 0.049 0.000 0.740 106 E HN 0.315 nan 8.360 nan 0.000 0.454 107 M N 0.090 119.714 119.600 0.040 0.000 2.254 107 M HA -0.108 4.358 4.480 -0.023 0.000 0.265 107 M C 2.201 178.493 176.300 -0.014 0.000 1.066 107 M CA 1.049 56.360 55.300 0.017 0.000 1.123 107 M CB -0.063 32.551 32.600 0.024 0.000 1.388 107 M HN 0.120 nan 8.290 nan 0.000 0.425 108 I N 0.017 120.582 120.570 -0.009 0.000 2.226 108 I HA -0.303 3.853 4.170 -0.023 0.000 0.245 108 I C 2.296 178.321 176.117 -0.153 0.000 1.100 108 I CA 1.389 62.633 61.300 -0.094 0.000 1.374 108 I CB -0.464 37.464 38.000 -0.120 0.000 1.057 108 I HN 0.274 nan 8.210 nan 0.000 0.413 109 K N 1.035 121.378 120.400 -0.094 0.000 2.026 109 K HA -0.134 4.172 4.320 -0.023 0.000 0.208 109 K C 2.138 178.668 176.600 -0.118 0.000 1.048 109 K CA 1.578 57.802 56.287 -0.105 0.000 0.929 109 K CB -0.272 32.218 32.500 -0.016 0.000 0.713 109 K HN 0.290 nan 8.250 nan 0.000 0.439 110 A N 0.104 122.873 122.820 -0.084 0.000 2.216 110 A HA 0.027 4.333 4.320 -0.023 0.000 0.214 110 A C 1.387 178.871 177.584 -0.167 0.000 1.160 110 A CA 1.427 53.399 52.037 -0.109 0.000 0.725 110 A CB -0.294 18.683 19.000 -0.038 0.000 0.784 110 A HN 0.512 nan 8.150 nan 0.000 0.472 111 G N -2.258 106.457 108.800 -0.142 0.000 2.198 111 G HA2 -0.153 3.793 3.960 -0.023 0.000 0.156 111 G HA3 -0.153 3.793 3.960 -0.023 0.000 0.156 111 G C 0.196 175.050 174.900 -0.077 0.000 1.012 111 G CA -0.016 45.009 45.100 -0.125 0.000 0.692 111 G HN 0.533 nan 8.290 nan 0.000 0.492 112 M N 1.039 120.595 119.600 -0.074 0.000 2.260 112 M HA 0.237 4.703 4.480 -0.023 0.000 0.348 112 M C 1.035 177.248 176.300 -0.146 0.000 1.342 112 M CA 1.223 56.480 55.300 -0.072 0.000 1.040 112 M CB 0.073 32.648 32.600 -0.041 0.000 1.810 112 M HN 0.282 nan 8.290 nan 0.000 0.453 113 N N 4.339 122.920 118.700 -0.198 0.000 2.397 113 N HA 0.346 5.072 4.740 -0.023 0.000 0.190 113 N C -0.671 174.671 175.510 -0.279 0.000 1.099 113 N CA 0.046 52.827 53.050 -0.448 0.000 0.876 113 N CB 0.748 38.779 38.487 -0.759 0.000 1.143 113 N HN 0.515 nan 8.380 nan 0.000 0.468 114 I N 0.770 121.279 120.570 -0.100 0.000 2.534 114 I HA 0.450 4.606 4.170 -0.023 0.000 0.288 114 I C -1.213 174.928 176.117 0.041 0.000 1.077 114 I CA -1.001 60.303 61.300 0.006 0.000 1.051 114 I CB 2.093 40.136 38.000 0.073 0.000 1.234 114 I HN -0.068 nan 8.210 nan 0.000 0.425 115 A N 6.640 129.486 122.820 0.044 0.000 2.260 115 A HA 0.563 4.869 4.320 -0.023 0.000 0.308 115 A C -0.184 177.446 177.584 0.077 0.000 1.254 115 A CA -0.474 51.599 52.037 0.060 0.000 0.874 115 A CB 0.560 19.590 19.000 0.050 0.000 1.153 115 A HN 0.798 nan 8.150 nan 0.000 0.527 116 R N 3.229 123.801 120.500 0.121 0.000 2.254 116 R HA 0.495 4.821 4.340 -0.023 0.000 0.318 116 R C -1.195 175.188 176.300 0.138 0.000 1.031 116 R CA -0.366 55.828 56.100 0.157 0.000 0.905 116 R CB 0.388 30.841 30.300 0.256 0.000 1.050 116 R HN 0.734 nan 8.270 nan 0.000 0.456 117 L N 4.361 125.652 121.223 0.114 0.000 2.257 117 L HA 0.267 4.593 4.340 -0.023 0.000 0.290 117 L C -0.147 176.800 176.870 0.128 0.000 1.044 117 L CA -0.747 54.153 54.840 0.100 0.000 0.810 117 L CB 1.238 43.323 42.059 0.043 0.000 1.193 117 L HN 0.591 nan 8.230 nan 0.000 0.425 118 N N 2.681 121.491 118.700 0.182 0.000 2.500 118 N HA 0.167 4.893 4.740 -0.023 0.000 0.236 118 N C 0.234 175.869 175.510 0.209 0.000 1.022 118 N CA -0.251 52.937 53.050 0.231 0.000 0.935 118 N CB 0.411 39.057 38.487 0.264 0.000 1.147 118 N HN 0.304 nan 8.380 nan 0.000 0.512 119 F N 1.238 121.175 119.950 -0.022 0.000 2.805 119 F HA 0.063 4.576 4.527 -0.024 0.000 0.301 119 F C 2.167 177.989 175.800 0.036 0.000 1.196 119 F CA 0.252 58.258 58.000 0.010 0.000 1.439 119 F CB -0.062 38.887 39.000 -0.086 0.000 1.117 119 F HN 0.466 nan 8.300 nan 0.000 0.581 120 S N -1.436 114.330 115.700 0.110 0.000 2.507 120 S HA -0.044 4.412 4.470 -0.023 0.000 0.235 120 S C 0.351 174.632 174.600 -0.531 0.000 0.988 120 S CA 0.642 58.738 58.200 -0.173 0.000 0.944 120 S CB -0.291 62.780 63.200 -0.215 0.000 0.762 120 S HN 0.298 nan 8.310 nan 0.000 0.526 121 H N -1.355 117.748 119.070 0.055 0.000 3.016 121 H HA 0.501 5.043 4.556 -0.024 0.000 0.362 121 H C 0.355 175.560 175.328 -0.204 0.000 1.233 121 H CA -0.184 55.822 56.048 -0.069 0.000 1.124 121 H CB 1.202 30.911 29.762 -0.088 0.000 1.850 121 H HN 0.289 nan 8.280 nan 0.000 0.549 122 G N 0.919 109.537 108.800 -0.304 0.000 2.781 122 G HA2 -0.132 3.814 3.960 -0.023 0.000 0.683 122 G HA3 -0.132 3.814 3.960 -0.023 0.000 0.683 122 G C -0.232 174.416 174.900 -0.420 0.000 1.390 122 G CA -0.179 44.473 45.100 -0.747 0.000 0.850 122 G HN 0.934 nan 8.290 nan 0.000 0.557 123 S N -1.030 114.471 115.700 -0.331 0.000 2.681 123 S HA 0.648 5.104 4.470 -0.023 0.000 0.299 123 S C 1.145 175.743 174.600 -0.004 0.000 1.113 123 S CA 0.365 58.506 58.200 -0.098 0.000 1.013 123 S CB 1.697 64.877 63.200 -0.033 0.000 1.076 123 S HN 0.869 nan 8.310 nan 0.000 0.534 124 H N 1.282 120.304 119.070 -0.080 0.000 2.292 124 H HA -0.100 4.442 4.556 -0.023 0.000 0.292 124 H C 1.822 177.196 175.328 0.077 0.000 1.100 124 H CA 2.650 58.645 56.048 -0.089 0.000 1.238 124 H CB -0.525 29.331 29.762 0.157 0.000 1.355 124 H HN 0.791 nan 8.280 nan 0.000 0.484 125 E N -0.591 119.761 120.200 0.253 0.000 2.085 125 E HA -0.188 4.148 4.350 -0.023 0.000 0.194 125 E C 2.140 178.801 176.600 0.101 0.000 0.994 125 E CA 1.197 57.711 56.400 0.190 0.000 0.801 125 E CB -0.579 29.208 29.700 0.145 0.000 0.743 125 E HN 0.604 nan 8.360 nan 0.000 0.453 126 Y N 0.554 120.789 120.300 -0.107 0.000 2.207 126 Y HA -0.271 4.264 4.550 -0.024 0.000 0.287 126 Y C 2.020 177.769 175.900 -0.251 0.000 1.156 126 Y CA 1.824 59.795 58.100 -0.216 0.000 1.182 126 Y CB 0.001 38.245 38.460 -0.360 0.000 0.979 126 Y HN 0.184 nan 8.280 nan 0.000 0.521 127 H N -0.785 118.220 119.070 -0.110 0.000 2.512 127 H HA 0.175 4.717 4.556 -0.023 0.000 0.279 127 H C 2.259 177.551 175.328 -0.061 0.000 0.999 127 H CA 0.835 56.754 56.048 -0.216 0.000 1.283 127 H CB -0.297 29.191 29.762 -0.456 0.000 1.421 127 H HN 0.516 nan 8.280 nan 0.000 0.554 128 A N 1.050 123.962 122.820 0.152 0.000 1.968 128 A HA -0.123 4.183 4.320 -0.023 0.000 0.217 128 A C 2.256 179.869 177.584 0.048 0.000 1.169 128 A CA 1.183 53.295 52.037 0.124 0.000 0.638 128 A CB -0.127 18.959 19.000 0.144 0.000 0.812 128 A HN 0.373 nan 8.150 nan 0.000 0.446 129 E N -0.057 120.131 120.200 -0.020 0.000 2.031 129 E HA -0.121 4.215 4.350 -0.023 0.000 0.193 129 E C 2.297 178.845 176.600 -0.086 0.000 0.994 129 E CA 1.332 57.694 56.400 -0.063 0.000 0.800 129 E CB -0.212 29.415 29.700 -0.123 0.000 0.752 129 E HN 0.524 nan 8.360 nan 0.000 0.447 130 S N 0.806 116.407 115.700 -0.166 0.000 2.380 130 S HA -0.243 4.212 4.470 -0.023 0.000 0.229 130 S C 2.037 176.633 174.600 -0.005 0.000 1.050 130 S CA 1.418 59.553 58.200 -0.109 0.000 1.100 130 S CB -0.380 62.772 63.200 -0.081 0.000 0.984 130 S HN 0.192 nan 8.310 nan 0.000 0.434 131 I N 1.372 121.967 120.570 0.042 0.000 2.286 131 I HA -0.228 3.928 4.170 -0.023 0.000 0.248 131 I C 2.553 178.706 176.117 0.060 0.000 1.115 131 I CA 1.146 62.489 61.300 0.072 0.000 1.392 131 I CB -0.393 37.671 38.000 0.107 0.000 1.065 131 I HN 0.290 nan 8.210 nan 0.000 0.418 132 A N 0.528 123.377 122.820 0.049 0.000 1.930 132 A HA -0.206 4.100 4.320 -0.023 0.000 0.217 132 A C 2.037 179.641 177.584 0.032 0.000 1.175 132 A CA 1.965 54.030 52.037 0.047 0.000 0.627 132 A CB -0.892 18.134 19.000 0.042 0.000 0.815 132 A HN 0.508 nan 8.150 nan 0.000 0.443 133 N N -0.230 118.479 118.700 0.015 0.000 2.135 133 N HA -0.088 4.638 4.740 -0.023 0.000 0.186 133 N C 1.641 177.169 175.510 0.030 0.000 1.027 133 N CA 1.198 54.255 53.050 0.012 0.000 0.849 133 N CB -0.225 38.256 38.487 -0.010 0.000 1.002 133 N HN 0.229 nan 8.380 nan 0.000 0.425 134 V N 1.872 121.807 119.914 0.035 0.000 2.231 134 V HA -0.305 3.801 4.120 -0.023 0.000 0.250 134 V C 2.221 178.356 176.094 0.067 0.000 1.058 134 V CA 1.777 64.108 62.300 0.051 0.000 1.022 134 V CB -0.582 31.272 31.823 0.052 0.000 0.640 134 V HN 0.303 nan 8.190 nan 0.000 0.445 135 R N -0.574 119.968 120.500 0.069 0.000 2.127 135 R HA -0.217 4.109 4.340 -0.023 0.000 0.238 135 R C 2.391 178.742 176.300 0.085 0.000 1.134 135 R CA 1.770 57.920 56.100 0.084 0.000 0.975 135 R CB -0.295 30.052 30.300 0.079 0.000 0.865 135 R HN 0.702 nan 8.270 nan 0.000 0.447 136 E N 0.542 120.779 120.200 0.061 0.000 2.028 136 E HA -0.167 4.169 4.350 -0.023 0.000 0.191 136 E C 2.003 178.633 176.600 0.049 0.000 0.988 136 E CA 1.062 57.490 56.400 0.046 0.000 0.799 136 E CB -0.052 29.662 29.700 0.023 0.000 0.755 136 E HN 0.328 nan 8.360 nan 0.000 0.447 137 A N 0.688 123.543 122.820 0.057 0.000 1.892 137 A HA -0.187 4.119 4.320 -0.023 0.000 0.218 137 A C 2.429 180.123 177.584 0.183 0.000 1.188 137 A CA 1.817 53.900 52.037 0.076 0.000 0.631 137 A CB -0.904 18.158 19.000 0.103 0.000 0.822 137 A HN 0.247 nan 8.150 nan 0.000 0.447 138 V N 0.354 120.384 119.914 0.193 0.000 2.332 138 V HA -0.194 3.912 4.120 -0.023 0.000 0.248 138 V C 2.158 178.436 176.094 0.308 0.000 1.055 138 V CA 2.034 64.476 62.300 0.236 0.000 1.038 138 V CB -0.778 31.113 31.823 0.112 0.000 0.651 138 V HN 0.504 nan 8.190 nan 0.000 0.450 139 E N 0.654 120.991 120.200 0.228 0.000 2.511 139 E HA -0.053 4.283 4.350 -0.023 0.000 0.196 139 E C 2.294 178.985 176.600 0.152 0.000 1.066 139 E CA 0.983 57.533 56.400 0.249 0.000 0.871 139 E CB -0.327 29.467 29.700 0.157 0.000 0.863 139 E HN 0.809 nan 8.360 nan 0.000 0.520 140 S N -0.390 115.320 115.700 0.018 0.000 2.453 140 S HA -0.056 4.400 4.470 -0.023 0.000 0.231 140 S C 1.275 175.690 174.600 -0.308 0.000 1.005 140 S CA 0.294 58.355 58.200 -0.232 0.000 0.949 140 S CB -0.413 62.523 63.200 -0.441 0.000 0.774 140 S HN 0.173 nan 8.310 nan 0.000 0.510 141 F N 1.327 121.342 119.950 0.109 0.000 2.639 141 F HA 0.633 5.147 4.527 -0.022 0.000 0.300 141 F C 1.934 177.897 175.800 0.272 0.000 1.109 141 F CA -0.483 57.597 58.000 0.134 0.000 1.335 141 F CB -0.385 38.661 39.000 0.077 0.000 1.014 141 F HN 0.241 nan 8.300 nan 0.000 0.537 142 A N 0.533 123.622 122.820 0.447 0.000 2.209 142 A HA 0.137 4.443 4.320 -0.023 0.000 0.212 142 A C 2.523 180.194 177.584 0.146 0.000 1.158 142 A CA 1.046 53.263 52.037 0.300 0.000 0.742 142 A CB -1.256 17.822 19.000 0.129 0.000 0.790 142 A HN 0.455 nan 8.150 nan 0.000 0.472 143 G N -0.374 108.511 108.800 0.142 0.000 2.545 143 G HA2 -0.112 3.834 3.960 -0.023 0.000 0.222 143 G HA3 -0.112 3.834 3.960 -0.023 0.000 0.222 143 G C 0.675 175.630 174.900 0.092 0.000 1.126 143 G CA 1.278 46.431 45.100 0.088 0.000 0.754 143 G HN 0.521 nan 8.290 nan 0.000 0.583 144 S N 0.188 115.974 115.700 0.143 0.000 2.746 144 S HA 0.434 4.890 4.470 -0.023 0.000 0.273 144 S C -2.038 172.663 174.600 0.167 0.000 1.172 144 S CA -0.802 57.474 58.200 0.127 0.000 1.116 144 S CB 2.620 65.885 63.200 0.110 0.000 1.057 144 S HN -0.056 nan 8.310 nan 0.000 0.483 145 P HA -0.045 nan 4.420 nan 0.000 0.219 145 P C 1.053 178.516 177.300 0.271 0.000 1.146 145 P CA 0.823 64.056 63.100 0.221 0.000 0.808 145 P CB 0.068 31.916 31.700 0.246 0.000 0.779 146 L N -1.555 119.748 121.223 0.133 0.000 2.217 146 L HA -0.054 4.272 4.340 -0.023 0.000 0.211 146 L C 2.441 179.305 176.870 -0.009 0.000 1.107 146 L CA 1.493 56.307 54.840 -0.043 0.000 0.783 146 L CB -0.737 41.270 42.059 -0.086 0.000 0.919 146 L HN 0.047 nan 8.230 nan 0.000 0.442 147 S N -1.554 114.188 115.700 0.070 0.000 2.497 147 S HA -0.012 4.444 4.470 -0.023 0.000 0.221 147 S C 0.738 175.396 174.600 0.096 0.000 1.037 147 S CA -0.537 57.690 58.200 0.045 0.000 0.920 147 S CB -0.057 63.168 63.200 0.041 0.000 0.800 147 S HN 0.298 nan 8.310 nan 0.000 0.505 148 Y N 3.868 124.205 120.300 0.062 0.000 2.916 148 Y HA 0.009 4.545 4.550 -0.023 0.000 0.344 148 Y C 0.020 175.954 175.900 0.056 0.000 1.282 148 Y CA 0.554 58.703 58.100 0.082 0.000 1.604 148 Y CB 0.164 38.706 38.460 0.137 0.000 1.207 148 Y HN 0.163 nan 8.280 nan 0.000 0.561 149 R N 8.358 128.567 120.500 -0.485 0.000 2.246 149 R HA 0.330 4.656 4.340 -0.023 0.000 0.332 149 R C -2.367 173.637 176.300 -0.494 0.000 0.974 149 R CA -1.926 53.976 56.100 -0.330 0.000 0.837 149 R CB 0.623 30.774 30.300 -0.248 0.000 1.145 149 R HN 0.485 nan 8.270 nan 0.000 0.467 150 P HA 0.058 nan 4.420 nan 0.000 0.270 150 P C -0.661 176.710 177.300 0.118 0.000 1.223 150 P CA -0.254 62.849 63.100 0.004 0.000 0.785 150 P CB 0.861 32.679 31.700 0.197 0.000 0.923 151 V N 0.820 120.793 119.914 0.099 0.000 2.569 151 V HA 0.482 4.588 4.120 -0.023 0.000 0.301 151 V C 0.351 176.515 176.094 0.117 0.000 1.044 151 V CA -1.025 61.324 62.300 0.081 0.000 0.874 151 V CB 1.423 33.249 31.823 0.005 0.000 1.002 151 V HN 0.786 nan 8.190 nan 0.000 0.424 152 A N 5.954 128.867 122.820 0.155 0.000 2.466 152 A HA 0.692 4.998 4.320 -0.023 0.000 0.238 152 A C -0.295 177.320 177.584 0.051 0.000 1.074 152 A CA 0.111 52.213 52.037 0.107 0.000 0.774 152 A CB 0.169 19.240 19.000 0.119 0.000 1.015 152 A HN 0.759 nan 8.150 nan 0.000 0.498 153 I N 0.905 121.490 120.570 0.025 0.000 2.436 153 I HA 0.507 4.663 4.170 -0.023 0.000 0.289 153 I C 0.202 176.279 176.117 -0.067 0.000 1.010 153 I CA -0.270 61.033 61.300 0.005 0.000 1.098 153 I CB 1.889 39.910 38.000 0.035 0.000 1.266 153 I HN 0.686 nan 8.210 nan 0.000 0.434 154 A N 7.373 130.119 122.820 -0.123 0.000 2.304 154 A HA 0.596 4.902 4.320 -0.023 0.000 0.314 154 A C -0.892 176.549 177.584 -0.238 0.000 1.187 154 A CA -0.489 51.346 52.037 -0.338 0.000 0.810 154 A CB 1.166 19.732 19.000 -0.723 0.000 1.183 154 A HN 0.777 nan 8.150 nan 0.000 0.487 155 L N 2.798 123.884 121.223 -0.228 0.000 2.313 155 L HA 0.312 4.638 4.340 -0.023 0.000 0.282 155 L C -0.566 176.216 176.870 -0.148 0.000 1.092 155 L CA -0.303 54.442 54.840 -0.159 0.000 0.831 155 L CB 0.606 42.513 42.059 -0.252 0.000 1.159 155 L HN 0.685 nan 8.230 nan 0.000 0.442 156 D N 3.990 124.410 120.400 0.033 0.000 2.349 156 D HA 0.142 4.768 4.640 -0.023 0.000 0.232 156 D C -0.331 176.036 176.300 0.112 0.000 1.071 156 D CA -0.250 53.838 54.000 0.147 0.000 0.832 156 D CB 1.496 42.466 40.800 0.283 0.000 1.086 156 D HN 0.472 nan 8.370 nan 0.000 0.504 157 T N 2.885 117.475 114.554 0.061 0.000 2.903 157 T HA -0.013 4.323 4.350 -0.023 0.000 0.314 157 T C 1.364 176.136 174.700 0.119 0.000 1.078 157 T CA 0.061 62.185 62.100 0.040 0.000 1.114 157 T CB 1.252 70.135 68.868 0.026 0.000 0.987 157 T HN 0.419 nan 8.240 nan 0.000 0.548 158 K N 1.835 122.309 120.400 0.122 0.000 2.021 158 K HA 0.163 4.469 4.320 -0.023 0.000 0.205 158 K C 1.145 177.834 176.600 0.148 0.000 1.047 158 K CA 1.032 57.398 56.287 0.131 0.000 0.943 158 K CB -0.631 31.932 32.500 0.105 0.000 0.725 158 K HN 0.936 nan 8.250 nan 0.000 0.439 159 G N 0.481 109.344 108.800 0.106 0.000 2.752 159 G HA2 -0.195 3.751 3.960 -0.023 0.000 0.234 159 G HA3 -0.195 3.751 3.960 -0.023 0.000 0.234 159 G C -2.213 172.671 174.900 -0.026 0.000 1.367 159 G CA -0.213 44.945 45.100 0.097 0.000 0.879 159 G HN 0.249 nan 8.290 nan 0.000 0.563 160 P HA 0.082 nan 4.420 nan 0.000 0.311 160 P C 0.639 177.639 177.300 -0.500 0.000 1.543 160 P CA 0.573 63.461 63.100 -0.354 0.000 0.766 160 P CB -0.414 31.026 31.700 -0.433 0.000 1.711 161 E N 0.312 120.329 120.200 -0.305 0.000 2.442 161 E HA 0.125 4.461 4.350 -0.023 0.000 0.260 161 E C 0.340 176.819 176.600 -0.203 0.000 1.148 161 E CA 0.250 56.522 56.400 -0.214 0.000 0.976 161 E CB 0.516 30.194 29.700 -0.037 0.000 0.967 161 E HN 0.237 nan 8.360 nan 0.000 0.454 162 I N 1.550 122.037 120.570 -0.137 0.000 2.534 162 I HA 0.342 4.498 4.170 -0.023 0.000 0.288 162 I C -0.221 175.880 176.117 -0.026 0.000 1.077 162 I CA -0.528 60.716 61.300 -0.094 0.000 1.051 162 I CB 1.700 39.636 38.000 -0.106 0.000 1.234 162 I HN 0.238 nan 8.210 nan 0.000 0.425 163 R N 2.573 123.068 120.500 -0.009 0.000 2.807 163 R HA 0.564 4.890 4.340 -0.023 0.000 0.276 163 R C -0.477 175.850 176.300 0.045 0.000 0.979 163 R CA -0.841 55.280 56.100 0.036 0.000 0.928 163 R CB 2.591 32.927 30.300 0.059 0.000 1.191 163 R HN 0.702 nan 8.270 nan 0.000 0.471 164 T N -1.088 113.515 114.554 0.082 0.000 2.868 164 T HA 0.319 4.655 4.350 -0.023 0.000 0.292 164 T C 0.924 175.757 174.700 0.222 0.000 1.028 164 T CA -0.544 61.625 62.100 0.116 0.000 1.059 164 T CB 1.207 70.141 68.868 0.109 0.000 0.991 164 T HN 0.629 nan 8.240 nan 0.000 0.531 172 E N 1.754 121.953 120.200 -0.002 0.000 2.119 172 E HA -0.051 4.285 4.350 -0.023 0.000 0.219 172 E C -0.435 176.167 176.600 0.004 0.000 1.546 172 E CA 1.268 57.668 56.400 -0.000 0.000 0.713 172 E CB -1.566 28.131 29.700 -0.004 0.000 1.109 172 E HN 0.490 nan 8.360 nan 0.000 0.369 173 S N -0.669 115.036 115.700 0.009 0.000 2.659 173 S HA 0.501 4.957 4.470 -0.023 0.000 0.312 173 S C -0.251 174.361 174.600 0.019 0.000 1.114 173 S CA -1.078 57.129 58.200 0.012 0.000 1.063 173 S CB 1.543 64.748 63.200 0.009 0.000 0.996 173 S HN 0.120 nan 8.310 nan 0.000 0.478 174 E N 2.177 122.389 120.200 0.019 0.000 2.751 174 E HA 0.278 4.614 4.350 -0.023 0.000 0.219 174 E C -0.830 175.786 176.600 0.026 0.000 1.060 174 E CA -0.512 55.902 56.400 0.024 0.000 0.893 174 E CB 1.265 30.978 29.700 0.022 0.000 1.300 174 E HN 0.503 nan 8.360 nan 0.000 0.433 175 V N 2.449 122.382 119.914 0.032 0.000 2.540 175 V HA -0.073 4.033 4.120 -0.023 0.000 0.297 175 V C 0.662 176.777 176.094 0.035 0.000 1.024 175 V CA 0.684 63.005 62.300 0.034 0.000 1.105 175 V CB 0.647 32.496 31.823 0.043 0.000 0.938 175 V HN 0.575 nan 8.190 nan 0.000 0.482 176 E N 5.317 125.536 120.200 0.031 0.000 2.109 176 E HA 0.265 4.601 4.350 -0.023 0.000 0.278 176 E C -1.044 175.573 176.600 0.030 0.000 0.954 176 E CA -0.636 55.781 56.400 0.029 0.000 0.779 176 E CB 1.173 30.888 29.700 0.025 0.000 1.093 176 E HN 0.494 nan 8.360 nan 0.000 0.401 177 L N 5.727 126.969 121.223 0.031 0.000 2.352 177 L HA 0.213 4.539 4.340 -0.023 0.000 0.272 177 L C 0.254 177.139 176.870 0.024 0.000 1.109 177 L CA -0.405 54.453 54.840 0.029 0.000 0.952 177 L CB 0.392 42.471 42.059 0.032 0.000 1.314 177 L HN 0.329 nan 8.230 nan 0.000 0.427 178 V N 2.783 122.709 119.914 0.021 0.000 2.902 178 V HA -0.207 3.899 4.120 -0.023 0.000 0.297 178 V C 1.019 177.122 176.094 0.015 0.000 1.230 178 V CA 0.570 62.880 62.300 0.017 0.000 1.344 178 V CB 0.230 32.062 31.823 0.015 0.000 0.889 178 V HN 0.690 nan 8.190 nan 0.000 0.515 179 K N 3.144 123.553 120.400 0.014 0.000 2.350 179 K HA 0.429 4.735 4.320 -0.023 0.000 0.279 179 K C 1.059 177.663 176.600 0.008 0.000 1.027 179 K CA 0.727 57.021 56.287 0.012 0.000 0.969 179 K CB 0.418 32.926 32.500 0.014 0.000 0.954 179 K HN 1.081 nan 8.250 nan 0.000 0.474 180 G N 2.185 110.987 108.800 0.004 0.000 2.153 180 G HA2 -0.324 3.622 3.960 -0.023 0.000 0.252 180 G HA3 -0.324 3.622 3.960 -0.023 0.000 0.252 180 G C 0.158 175.058 174.900 0.001 0.000 0.994 180 G CA 0.711 45.812 45.100 0.001 0.000 0.698 180 G HN 0.818 nan 8.290 nan 0.000 0.521 181 S N -1.481 114.220 115.700 0.003 0.000 2.607 181 S HA 0.717 5.173 4.470 -0.023 0.000 0.272 181 S C 0.080 174.679 174.600 -0.001 0.000 1.166 181 S CA 0.007 58.209 58.200 0.003 0.000 1.021 181 S CB 1.401 64.606 63.200 0.008 0.000 1.113 181 S HN 0.353 nan 8.310 nan 0.000 0.531 182 Q N -0.219 119.581 119.800 0.001 0.000 2.322 182 Q HA 0.691 5.017 4.340 -0.023 0.000 0.265 182 Q C -1.600 174.400 176.000 0.001 0.000 0.985 182 Q CA -0.462 55.339 55.803 -0.003 0.000 0.849 182 Q CB 1.894 30.630 28.738 -0.003 0.000 1.274 182 Q HN 0.578 nan 8.270 nan 0.000 0.449 183 V N 3.636 123.547 119.914 -0.005 0.000 2.604 183 V HA 0.490 4.596 4.120 -0.023 0.000 0.305 183 V C -1.148 174.939 176.094 -0.012 0.000 1.043 183 V CA -0.924 61.376 62.300 -0.001 0.000 0.888 183 V CB 1.824 33.648 31.823 0.001 0.000 0.995 183 V HN 0.643 nan 8.190 nan 0.000 0.429 184 L N 6.263 127.481 121.223 -0.008 0.000 2.307 184 L HA 0.674 5.000 4.340 -0.023 0.000 0.284 184 L C -0.484 176.373 176.870 -0.021 0.000 1.023 184 L CA 0.043 54.866 54.840 -0.028 0.000 0.810 184 L CB 1.784 43.813 42.059 -0.049 0.000 1.231 184 L HN 0.422 nan 8.230 nan 0.000 0.423 185 V N 4.277 124.167 119.914 -0.040 0.000 2.333 185 V HA 0.414 4.520 4.120 -0.023 0.000 0.274 185 V C 0.534 176.586 176.094 -0.070 0.000 1.028 185 V CA -0.229 62.043 62.300 -0.047 0.000 0.851 185 V CB 0.848 32.632 31.823 -0.064 0.000 1.000 185 V HN 0.922 nan 8.190 nan 0.000 0.456 186 T N 2.091 116.621 114.554 -0.040 0.000 2.922 186 T HA 0.510 4.846 4.350 -0.023 0.000 0.285 186 T C 0.433 175.093 174.700 -0.067 0.000 1.005 186 T CA -0.139 61.944 62.100 -0.030 0.000 1.061 186 T CB 1.752 70.621 68.868 0.002 0.000 1.007 186 T HN 0.674 nan 8.240 nan 0.000 0.502 187 V N -0.982 118.893 119.914 -0.065 0.000 3.253 187 V HA 0.358 4.464 4.120 -0.023 0.000 0.320 187 V C 0.145 176.437 176.094 0.330 0.000 1.442 187 V CA -0.519 61.655 62.300 -0.210 0.000 1.097 187 V CB -0.546 31.114 31.823 -0.271 0.000 1.008 187 V HN 0.902 nan 8.190 nan 0.000 0.463 188 D N 2.069 122.733 120.400 0.440 0.000 2.343 188 D HA 0.305 4.931 4.640 -0.023 0.000 0.255 188 D C -1.085 175.457 176.300 0.403 0.000 1.187 188 D CA -1.818 52.396 54.000 0.358 0.000 0.875 188 D CB 1.901 42.814 40.800 0.187 0.000 1.136 188 D HN 0.037 nan 8.370 nan 0.000 0.469 189 P HA -0.315 nan 4.420 nan 0.000 0.222 189 P C 1.042 178.301 177.300 -0.068 0.000 1.159 189 P CA 2.596 65.715 63.100 0.031 0.000 0.920 189 P CB -0.036 31.694 31.700 0.049 0.000 0.793 190 A N -2.426 120.436 122.820 0.070 0.000 2.032 190 A HA -0.178 4.128 4.320 -0.023 0.000 0.221 190 A C 1.486 179.111 177.584 0.068 0.000 1.165 190 A CA 1.564 53.654 52.037 0.090 0.000 0.645 190 A CB -1.456 17.671 19.000 0.211 0.000 0.807 190 A HN 0.183 nan 8.150 nan 0.000 0.453 191 F N -1.427 118.457 119.950 -0.110 0.000 2.772 191 F HA 0.309 4.821 4.527 -0.024 0.000 0.302 191 F C 1.384 176.980 175.800 -0.340 0.000 1.136 191 F CA -0.530 57.415 58.000 -0.090 0.000 1.322 191 F CB 0.062 39.114 39.000 0.088 0.000 0.967 191 F HN 0.144 nan 8.300 nan 0.000 0.513 192 R N -0.276 119.824 120.500 -0.666 0.000 2.366 192 R HA -0.062 4.264 4.340 -0.023 0.000 0.201 192 R C 1.342 177.274 176.300 -0.614 0.000 1.057 192 R CA 1.630 56.898 56.100 -1.387 0.000 1.086 192 R CB -0.075 29.445 30.300 -1.299 0.000 0.914 192 R HN 0.307 nan 8.270 nan 0.000 0.476 193 T N -2.748 111.637 114.554 -0.282 0.000 3.266 193 T HA 0.100 4.436 4.350 -0.023 0.000 0.264 193 T C 0.208 174.861 174.700 -0.079 0.000 0.839 193 T CA -0.468 61.552 62.100 -0.132 0.000 0.828 193 T CB -0.073 68.700 68.868 -0.159 0.000 1.255 193 T HN 0.163 nan 8.240 nan 0.000 0.652 194 R N 1.881 122.292 120.500 -0.149 0.000 4.559 194 R HA 0.318 4.644 4.340 -0.023 0.000 0.177 194 R C 0.417 176.749 176.300 0.053 0.000 1.875 194 R CA 0.381 56.363 56.100 -0.198 0.000 1.509 194 R CB -0.618 29.245 30.300 -0.727 0.000 1.395 194 R HN 0.394 nan 8.270 nan 0.000 0.830 195 G N 2.070 110.922 108.800 0.087 0.000 3.818 195 G HA2 0.012 3.958 3.960 -0.023 0.000 0.338 195 G HA3 0.012 3.958 3.960 -0.023 0.000 0.338 195 G C -0.189 174.775 174.900 0.107 0.000 1.318 195 G CA -0.637 44.556 45.100 0.155 0.000 1.242 195 G HN 0.401 nan 8.290 nan 0.000 0.493 196 N N 0.599 119.363 118.700 0.106 0.000 2.495 196 N HA 0.437 5.163 4.740 -0.023 0.000 0.294 196 N C 1.836 177.388 175.510 0.071 0.000 1.276 196 N CA -0.005 53.089 53.050 0.074 0.000 0.973 196 N CB 0.296 38.818 38.487 0.059 0.000 1.143 196 N HN 0.152 nan 8.380 nan 0.000 0.589 197 A N -0.506 122.346 122.820 0.053 0.000 2.054 197 A HA -0.298 4.008 4.320 -0.023 0.000 0.225 197 A C 1.347 178.959 177.584 0.046 0.000 1.209 197 A CA 2.237 54.301 52.037 0.045 0.000 0.678 197 A CB -0.827 18.194 19.000 0.036 0.000 0.823 197 A HN 0.790 nan 8.150 nan 0.000 0.484 198 N N -2.328 116.407 118.700 0.058 0.000 2.159 198 N HA 0.067 4.793 4.740 -0.023 0.000 0.217 198 N C -0.668 174.879 175.510 0.062 0.000 1.223 198 N CA 0.384 53.464 53.050 0.050 0.000 0.896 198 N CB 0.987 39.500 38.487 0.044 0.000 1.064 198 N HN 0.331 nan 8.380 nan 0.000 0.518 199 T N 1.260 115.872 114.554 0.096 0.000 2.848 199 T HA 0.416 4.752 4.350 -0.023 0.000 0.285 199 T C -0.305 174.481 174.700 0.144 0.000 0.995 199 T CA -0.608 61.570 62.100 0.130 0.000 0.970 199 T CB 2.610 71.620 68.868 0.237 0.000 0.976 199 T HN -0.050 nan 8.240 nan 0.000 0.441 200 V N 1.209 121.200 119.914 0.130 0.000 2.483 200 V HA 0.753 4.859 4.120 -0.023 0.000 0.297 200 V C -0.788 175.425 176.094 0.198 0.000 1.027 200 V CA -1.128 61.263 62.300 0.152 0.000 0.855 200 V CB 1.185 33.064 31.823 0.093 0.000 0.995 200 V HN 0.936 nan 8.190 nan 0.000 0.424 201 W N 4.732 126.084 121.300 0.087 0.000 2.141 201 W HA 0.741 5.387 4.660 -0.023 0.000 0.354 201 W C -0.633 175.922 176.519 0.060 0.000 1.297 201 W CA -0.158 57.236 57.345 0.080 0.000 1.380 201 W CB 1.333 30.856 29.460 0.105 0.000 1.168 201 W HN 0.685 nan 8.180 nan 0.000 0.639 202 V N 3.340 122.703 119.914 -0.918 0.000 2.882 202 V HA 0.056 4.162 4.120 -0.023 0.000 0.295 202 V C -0.330 174.903 176.094 -1.435 0.000 1.273 202 V CA -0.445 61.370 62.300 -0.808 0.000 0.949 202 V CB 2.053 33.647 31.823 -0.383 0.000 1.071 202 V HN 0.651 nan 8.190 nan 0.000 0.432 203 D N 3.213 123.112 120.400 -0.835 0.000 2.349 203 D HA -0.020 4.606 4.640 -0.023 0.000 0.224 203 D C 0.078 176.257 176.300 -0.202 0.000 1.029 203 D CA 0.346 54.003 54.000 -0.572 0.000 0.879 203 D CB 0.090 40.869 40.800 -0.035 0.000 0.906 203 D HN 0.364 nan 8.370 nan 0.000 0.528 204 Y N 0.988 121.086 120.300 -0.338 0.000 2.434 204 Y HA 0.348 4.885 4.550 -0.022 0.000 0.341 204 Y C -1.988 173.781 175.900 -0.219 0.000 0.965 204 Y CA -3.262 54.711 58.100 -0.212 0.000 1.205 204 Y CB 1.508 39.869 38.460 -0.166 0.000 1.121 204 Y HN -0.217 nan 8.280 nan 0.000 0.507 205 P HA -0.188 nan 4.420 nan 0.000 0.211 205 P C 0.862 177.784 177.300 -0.630 0.000 1.179 205 P CA 1.732 64.593 63.100 -0.399 0.000 0.910 205 P CB 0.428 31.995 31.700 -0.222 0.000 0.785 206 N N -0.521 117.608 118.700 -0.952 0.000 2.659 206 N HA -0.134 4.592 4.740 -0.023 0.000 0.194 206 N C 1.587 176.650 175.510 -0.745 0.000 1.140 206 N CA 0.352 52.908 53.050 -0.824 0.000 0.936 206 N CB -1.088 37.051 38.487 -0.580 0.000 0.970 206 N HN 0.231 nan 8.380 nan 0.000 0.449 207 I N 0.576 120.658 120.570 -0.813 0.000 2.185 207 I HA -0.300 3.856 4.170 -0.023 0.000 0.246 207 I C 1.758 177.776 176.117 -0.164 0.000 1.088 207 I CA 1.159 62.312 61.300 -0.244 0.000 1.347 207 I CB 0.049 37.969 38.000 -0.132 0.000 1.041 207 I HN 0.056 nan 8.210 nan 0.000 0.415 208 V N -1.342 118.450 119.914 -0.203 0.000 2.720 208 V HA -0.220 3.886 4.120 -0.023 0.000 0.256 208 V C 2.445 178.473 176.094 -0.109 0.000 1.082 208 V CA 2.017 64.234 62.300 -0.138 0.000 1.101 208 V CB -1.065 30.675 31.823 -0.138 0.000 0.693 208 V HN 0.476 nan 8.190 nan 0.000 0.479 209 R N 0.022 120.446 120.500 -0.128 0.000 2.175 209 R HA 0.132 4.458 4.340 -0.023 0.000 0.202 209 R C 1.888 178.160 176.300 -0.046 0.000 1.018 209 R CA 1.192 57.241 56.100 -0.086 0.000 1.029 209 R CB 0.307 30.547 30.300 -0.101 0.000 0.959 209 R HN 0.487 nan 8.270 nan 0.000 0.480 210 V N 0.353 120.249 119.914 -0.029 0.000 2.825 210 V HA 0.097 4.203 4.120 -0.023 0.000 0.246 210 V C 0.815 176.911 176.094 0.004 0.000 1.068 210 V CA 0.297 62.604 62.300 0.012 0.000 1.088 210 V CB 0.722 32.589 31.823 0.073 0.000 0.733 210 V HN -0.059 nan 8.190 nan 0.000 0.468 211 V N 4.772 124.681 119.914 -0.007 0.000 2.370 211 V HA 0.216 4.322 4.120 -0.023 0.000 0.257 211 V C -1.524 174.555 176.094 -0.024 0.000 1.064 211 V CA -1.327 60.965 62.300 -0.013 0.000 0.975 211 V CB 0.107 31.919 31.823 -0.018 0.000 1.067 211 V HN 0.384 nan 8.190 nan 0.000 0.485 212 P HA 0.183 nan 4.420 nan 0.000 0.277 212 P C -0.214 177.070 177.300 -0.027 0.000 1.276 212 P CA -0.297 62.789 63.100 -0.023 0.000 0.788 212 P CB 0.791 32.480 31.700 -0.018 0.000 1.114 213 V N 0.086 119.984 119.914 -0.026 0.000 2.521 213 V HA 0.351 4.457 4.120 -0.023 0.000 0.286 213 V C 1.597 177.676 176.094 -0.025 0.000 1.034 213 V CA 1.422 63.706 62.300 -0.027 0.000 1.045 213 V CB -0.491 31.318 31.823 -0.024 0.000 0.974 213 V HN 1.074 nan 8.190 nan 0.000 0.480 214 G N 3.658 112.441 108.800 -0.030 0.000 2.132 214 G HA2 -0.133 3.813 3.960 -0.023 0.000 0.234 214 G HA3 -0.133 3.813 3.960 -0.023 0.000 0.234 214 G C 0.435 175.316 174.900 -0.032 0.000 0.989 214 G CA -0.172 44.911 45.100 -0.029 0.000 0.676 214 G HN 1.300 nan 8.290 nan 0.000 0.522 215 G N -0.887 107.891 108.800 -0.037 0.000 2.477 215 G HA2 0.622 4.568 3.960 -0.023 0.000 0.304 215 G HA3 0.622 4.568 3.960 -0.023 0.000 0.304 215 G C -0.118 174.741 174.900 -0.067 0.000 1.175 215 G CA -0.561 44.516 45.100 -0.039 0.000 0.907 215 G HN 0.458 nan 8.290 nan 0.000 0.509 216 R N -0.161 120.294 120.500 -0.076 0.000 2.393 216 R HA 0.559 4.885 4.340 -0.023 0.000 0.310 216 R C -0.775 175.426 176.300 -0.165 0.000 0.968 216 R CA -0.541 55.457 56.100 -0.170 0.000 0.867 216 R CB 1.036 31.208 30.300 -0.214 0.000 1.124 216 R HN 0.387 nan 8.270 nan 0.000 0.450 217 I N 4.696 125.124 120.570 -0.236 0.000 2.411 217 I HA 0.252 4.408 4.170 -0.023 0.000 0.284 217 I C -1.046 174.955 176.117 -0.193 0.000 1.012 217 I CA -0.590 60.626 61.300 -0.140 0.000 1.119 217 I CB 1.209 39.165 38.000 -0.074 0.000 1.261 217 I HN 0.569 nan 8.210 nan 0.000 0.448 218 Y N 6.347 126.658 120.300 0.018 0.000 2.352 218 Y HA 0.633 5.170 4.550 -0.021 0.000 0.326 218 Y C 0.036 175.951 175.900 0.026 0.000 1.166 218 Y CA -0.532 57.582 58.100 0.023 0.000 1.182 218 Y CB 1.589 40.066 38.460 0.029 0.000 1.216 218 Y HN 0.335 nan 8.280 nan 0.000 0.474 219 I N 2.341 123.035 120.570 0.207 0.000 2.533 219 I HA 0.219 4.375 4.170 -0.023 0.000 0.290 219 I C -1.279 174.911 176.117 0.122 0.000 1.056 219 I CA -0.791 60.588 61.300 0.132 0.000 1.057 219 I CB 1.937 39.989 38.000 0.088 0.000 1.240 219 I HN 0.649 nan 8.210 nan 0.000 0.423 220 D N 5.349 125.810 120.400 0.102 0.000 4.161 220 D HA -0.217 4.409 4.640 -0.023 0.000 0.246 220 D C 0.263 176.607 176.300 0.073 0.000 1.064 220 D CA 1.174 55.225 54.000 0.085 0.000 1.187 220 D CB -0.538 40.307 40.800 0.076 0.000 0.871 220 D HN 0.848 nan 8.370 nan 0.000 0.413 221 D N 1.927 122.365 120.400 0.063 0.000 2.983 221 D HA -0.186 4.440 4.640 -0.023 0.000 0.225 221 D C 1.146 177.449 176.300 0.006 0.000 1.174 221 D CA 3.269 57.290 54.000 0.035 0.000 0.831 221 D CB -1.194 39.626 40.800 0.033 0.000 1.104 221 D HN 1.635 nan 8.370 nan 0.000 0.421 222 G N -1.577 107.237 108.800 0.022 0.000 2.155 222 G HA2 -0.351 3.595 3.960 -0.023 0.000 0.257 222 G HA3 -0.351 3.595 3.960 -0.023 0.000 0.257 222 G C 1.039 175.990 174.900 0.085 0.000 0.983 222 G CA 0.547 45.630 45.100 -0.028 0.000 0.676 222 G HN 0.563 nan 8.290 nan 0.000 0.528 223 L N -0.407 120.872 121.223 0.094 0.000 2.341 223 L HA 0.263 4.589 4.340 -0.023 0.000 0.214 223 L C 1.020 177.966 176.870 0.126 0.000 1.115 223 L CA 0.386 55.282 54.840 0.093 0.000 0.820 223 L CB -0.109 41.987 42.059 0.063 0.000 0.944 223 L HN 0.180 nan 8.230 nan 0.000 0.452 224 I N -0.876 119.784 120.570 0.151 0.000 2.412 224 I HA 0.250 4.406 4.170 -0.023 0.000 0.296 224 I C 0.043 176.244 176.117 0.140 0.000 0.987 224 I CA -0.040 61.333 61.300 0.121 0.000 1.180 224 I CB 1.509 39.561 38.000 0.086 0.000 1.340 224 I HN -0.201 nan 8.210 nan 0.000 0.455 225 S N 6.820 122.550 115.700 0.049 0.000 2.502 225 S HA 0.808 5.264 4.470 -0.023 0.000 0.304 225 S C -0.964 173.563 174.600 -0.122 0.000 1.097 225 S CA -0.551 57.591 58.200 -0.096 0.000 1.045 225 S CB 0.851 64.006 63.200 -0.075 0.000 1.019 225 S HN 0.445 nan 8.310 nan 0.000 0.481 226 L N 4.573 125.678 121.223 -0.198 0.000 2.406 226 L HA 0.586 4.912 4.340 -0.023 0.000 0.272 226 L C -1.056 175.721 176.870 -0.155 0.000 0.980 226 L CA -0.939 53.822 54.840 -0.131 0.000 0.831 226 L CB 2.062 44.070 42.059 -0.085 0.000 1.253 226 L HN 0.343 nan 8.230 nan 0.000 0.406 227 V N 4.036 123.883 119.914 -0.111 0.000 2.350 227 V HA 0.256 4.362 4.120 -0.023 0.000 0.276 227 V C 0.439 176.494 176.094 -0.066 0.000 1.028 227 V CA -0.606 61.638 62.300 -0.094 0.000 0.860 227 V CB 2.014 33.791 31.823 -0.077 0.000 0.990 227 V HN 0.428 nan 8.190 nan 0.000 0.453 228 V N 6.394 126.271 119.914 -0.062 0.000 2.673 228 V HA 0.073 4.179 4.120 -0.023 0.000 0.303 228 V C 0.975 177.045 176.094 -0.040 0.000 1.046 228 V CA 0.694 62.965 62.300 -0.049 0.000 1.126 228 V CB 1.003 32.798 31.823 -0.047 0.000 0.934 228 V HN 1.114 nan 8.190 nan 0.000 0.487 229 Q N 2.221 122.000 119.800 -0.035 0.000 1.988 229 Q HA 0.314 4.640 4.340 -0.023 0.000 0.202 229 Q C -0.234 175.750 176.000 -0.027 0.000 0.760 229 Q CA -0.453 55.332 55.803 -0.029 0.000 0.940 229 Q CB 0.888 29.610 28.738 -0.026 0.000 1.214 229 Q HN 0.466 nan 8.270 nan 0.000 0.432 230 K N 1.675 122.057 120.400 -0.030 0.000 2.832 230 K HA 0.304 4.610 4.320 -0.023 0.000 0.243 230 K C -1.504 175.075 176.600 -0.034 0.000 1.117 230 K CA -0.338 55.932 56.287 -0.029 0.000 1.068 230 K CB 1.655 34.139 32.500 -0.027 0.000 1.286 230 K HN 0.226 nan 8.250 nan 0.000 0.553 231 I N 2.818 123.368 120.570 -0.034 0.000 2.311 231 I HA 0.225 4.380 4.170 -0.023 0.000 0.297 231 I C 0.337 176.431 176.117 -0.037 0.000 1.131 231 I CA 0.505 61.782 61.300 -0.039 0.000 1.289 231 I CB 0.090 38.067 38.000 -0.038 0.000 1.446 231 I HN 0.555 nan 8.210 nan 0.000 0.524 232 G N 8.105 116.880 108.800 -0.041 0.000 3.042 232 G HA2 0.537 4.483 3.960 -0.023 0.000 0.278 232 G HA3 0.537 4.483 3.960 -0.023 0.000 0.278 232 G C -1.812 173.063 174.900 -0.042 0.000 1.371 232 G CA -0.520 44.557 45.100 -0.038 0.000 1.009 232 G HN 0.362 nan 8.290 nan 0.000 0.523 233 P HA -0.133 nan 4.420 nan 0.000 0.216 233 P C 0.987 178.260 177.300 -0.044 0.000 1.153 233 P CA 1.756 64.834 63.100 -0.037 0.000 0.858 233 P CB 0.245 31.927 31.700 -0.031 0.000 0.789 234 E N -0.896 119.272 120.200 -0.054 0.000 2.415 234 E HA 0.400 4.736 4.350 -0.023 0.000 0.197 234 E C 1.178 177.730 176.600 -0.080 0.000 1.007 234 E CA 0.403 56.762 56.400 -0.067 0.000 0.890 234 E CB -0.185 29.465 29.700 -0.084 0.000 0.891 234 E HN 0.320 nan 8.360 nan 0.000 0.496 235 G N -0.128 108.627 108.800 -0.075 0.000 2.368 235 G HA2 0.188 4.134 3.960 -0.023 0.000 0.269 235 G HA3 0.188 4.134 3.960 -0.023 0.000 0.269 235 G C -1.742 173.114 174.900 -0.073 0.000 1.291 235 G CA -0.896 44.155 45.100 -0.082 0.000 0.903 235 G HN 0.053 nan 8.290 nan 0.000 0.483 236 L N 1.581 122.758 121.223 -0.075 0.000 2.270 236 L HA 0.450 4.776 4.340 -0.023 0.000 0.286 236 L C 0.303 177.140 176.870 -0.055 0.000 1.059 236 L CA -0.739 54.063 54.840 -0.064 0.000 0.839 236 L CB 1.204 43.223 42.059 -0.068 0.000 1.221 236 L HN 0.305 nan 8.230 nan 0.000 0.431 237 V N 2.904 122.789 119.914 -0.049 0.000 2.521 237 V HA 0.263 4.369 4.120 -0.023 0.000 0.286 237 V C 0.796 176.867 176.094 -0.038 0.000 1.034 237 V CA -0.015 62.261 62.300 -0.040 0.000 1.045 237 V CB 0.915 32.717 31.823 -0.035 0.000 0.974 237 V HN 0.901 nan 8.190 nan 0.000 0.480 238 T N 2.364 116.897 114.554 -0.034 0.000 2.693 238 T HA 0.654 4.990 4.350 -0.023 0.000 0.278 238 T C -0.791 173.891 174.700 -0.030 0.000 0.994 238 T CA -0.775 61.303 62.100 -0.036 0.000 1.033 238 T CB 2.234 71.076 68.868 -0.043 0.000 1.342 238 T HN 0.549 nan 8.240 nan 0.000 0.538 239 Q N -0.007 119.773 119.800 -0.034 0.000 2.389 239 Q HA 0.596 4.922 4.340 -0.023 0.000 0.277 239 Q C -1.773 174.209 176.000 -0.031 0.000 1.082 239 Q CA -0.941 54.846 55.803 -0.026 0.000 0.810 239 Q CB 2.690 31.415 28.738 -0.023 0.000 1.374 239 Q HN 0.658 nan 8.270 nan 0.000 0.422 240 V N 3.513 123.415 119.914 -0.019 0.000 2.368 240 V HA 0.099 4.205 4.120 -0.023 0.000 0.266 240 V C 0.755 176.841 176.094 -0.014 0.000 1.045 240 V CA 0.122 62.412 62.300 -0.016 0.000 0.899 240 V CB 1.008 32.830 31.823 -0.001 0.000 1.006 240 V HN 0.891 nan 8.190 nan 0.000 0.470 241 E N 3.686 123.871 120.200 -0.025 0.000 2.023 241 E HA 0.023 4.359 4.350 -0.023 0.000 0.195 241 E C 0.453 177.057 176.600 0.007 0.000 0.964 241 E CA 0.284 56.674 56.400 -0.016 0.000 0.845 241 E CB 0.218 29.895 29.700 -0.038 0.000 0.813 241 E HN 0.678 nan 8.360 nan 0.000 0.476 242 N N 1.203 119.915 118.700 0.020 0.000 2.411 242 N HA 0.117 4.843 4.740 -0.023 0.000 0.259 242 N C -0.077 175.454 175.510 0.036 0.000 1.103 242 N CA 0.090 53.166 53.050 0.042 0.000 0.954 242 N CB 1.381 39.915 38.487 0.079 0.000 1.085 242 N HN 0.199 nan 8.380 nan 0.000 0.485 243 G N 0.136 108.954 108.800 0.031 0.000 2.535 243 G HA2 0.661 4.607 3.960 -0.023 0.000 0.282 243 G HA3 0.661 4.607 3.960 -0.023 0.000 0.282 243 G C 0.145 175.067 174.900 0.037 0.000 1.350 243 G CA -0.041 45.076 45.100 0.029 0.000 1.039 243 G HN 0.692 nan 8.290 nan 0.000 0.509 244 G N -3.198 105.623 108.800 0.034 0.000 2.361 244 G HA2 0.379 4.325 3.960 -0.023 0.000 0.305 244 G HA3 0.379 4.325 3.960 -0.023 0.000 0.305 244 G C -1.148 173.774 174.900 0.036 0.000 1.367 244 G CA -0.367 44.754 45.100 0.036 0.000 0.951 244 G HN 1.071 nan 8.290 nan 0.000 0.615 245 V N 0.823 120.757 119.914 0.035 0.000 2.450 245 V HA 0.353 4.458 4.120 -0.023 0.000 0.281 245 V C 0.746 176.864 176.094 0.040 0.000 1.019 245 V CA 0.203 62.524 62.300 0.034 0.000 1.062 245 V CB 0.591 32.431 31.823 0.030 0.000 0.979 245 V HN 0.848 nan 8.190 nan 0.000 0.477 246 L N 6.088 127.336 121.223 0.042 0.000 2.343 246 L HA 0.915 5.241 4.340 -0.023 0.000 0.275 246 L C 0.441 177.339 176.870 0.047 0.000 1.056 246 L CA 0.513 55.383 54.840 0.049 0.000 0.804 246 L CB 1.507 43.599 42.059 0.054 0.000 1.203 246 L HN 0.606 nan 8.230 nan 0.000 0.440 247 G N 1.600 110.431 108.800 0.052 0.000 2.568 247 G HA2 0.448 4.394 3.960 -0.023 0.000 0.313 247 G HA3 0.448 4.394 3.960 -0.023 0.000 0.313 247 G C -1.182 173.754 174.900 0.060 0.000 1.227 247 G CA -0.744 44.385 45.100 0.048 0.000 0.979 247 G HN 0.613 nan 8.290 nan 0.000 0.486 248 S N 0.394 116.125 115.700 0.052 0.000 2.498 248 S HA 0.252 4.708 4.470 -0.023 0.000 0.281 248 S C 0.534 175.181 174.600 0.079 0.000 1.265 248 S CA -0.014 58.223 58.200 0.062 0.000 1.071 248 S CB -0.056 63.170 63.200 0.043 0.000 0.894 248 S HN 0.557 nan 8.310 nan 0.000 0.491 249 R N 1.882 122.444 120.500 0.103 0.000 2.532 249 R HA -0.159 4.167 4.340 -0.023 0.000 0.317 249 R C -1.117 175.257 176.300 0.123 0.000 1.026 249 R CA 0.531 56.704 56.100 0.122 0.000 0.846 249 R CB -1.065 29.311 30.300 0.128 0.000 2.375 249 R HN 0.518 nan 8.270 nan 0.000 0.497 250 K N 0.220 120.686 120.400 0.110 0.000 2.464 250 K HA 0.390 4.696 4.320 -0.023 0.000 0.253 250 K C 0.259 176.915 176.600 0.094 0.000 0.933 250 K CA -0.130 56.221 56.287 0.106 0.000 0.801 250 K CB 1.957 34.511 32.500 0.091 0.000 1.271 250 K HN 0.424 nan 8.250 nan 0.000 0.430 251 G N 1.001 109.861 108.800 0.099 0.000 2.349 251 G HA2 0.166 4.111 3.960 -0.023 0.000 0.232 251 G HA3 0.166 4.111 3.960 -0.023 0.000 0.232 251 G C -0.527 174.422 174.900 0.081 0.000 1.240 251 G CA -0.090 45.064 45.100 0.090 0.000 0.870 251 G HN 0.273 nan 8.290 nan 0.000 0.528 252 V N 3.851 123.802 119.914 0.061 0.000 2.656 252 V HA 0.457 4.563 4.120 -0.023 0.000 0.307 252 V C -0.253 175.878 176.094 0.061 0.000 1.051 252 V CA -1.075 61.264 62.300 0.064 0.000 0.893 252 V CB 2.026 33.871 31.823 0.038 0.000 0.999 252 V HN 0.824 nan 8.190 nan 0.000 0.426 253 N N 4.123 122.890 118.700 0.112 0.000 2.249 253 N HA 0.658 5.384 4.740 -0.023 0.000 0.296 253 N C -1.490 174.115 175.510 0.158 0.000 1.051 253 N CA -0.533 52.590 53.050 0.121 0.000 0.815 253 N CB 2.921 41.490 38.487 0.136 0.000 1.487 253 N HN 0.472 nan 8.380 nan 0.000 0.475 254 L N 1.917 123.203 121.223 0.104 0.000 2.462 254 L HA 0.426 4.752 4.340 -0.023 0.000 0.255 254 L C -2.563 174.360 176.870 0.090 0.000 1.076 254 L CA -1.596 53.300 54.840 0.093 0.000 0.920 254 L CB 1.139 43.231 42.059 0.055 0.000 1.214 254 L HN 0.180 nan 8.230 nan 0.000 0.472 255 P HA 0.235 nan 4.420 nan 0.000 0.272 255 P C 1.135 178.470 177.300 0.058 0.000 1.240 255 P CA 0.443 63.604 63.100 0.103 0.000 0.791 255 P CB 1.107 32.899 31.700 0.154 0.000 0.978 256 G N 0.040 108.856 108.800 0.026 0.000 2.562 256 G HA2 -0.299 3.647 3.960 -0.023 0.000 0.241 256 G HA3 -0.299 3.647 3.960 -0.023 0.000 0.241 256 G C 0.545 175.447 174.900 0.003 0.000 1.120 256 G CA 0.339 45.441 45.100 0.002 0.000 0.673 256 G HN 0.897 nan 8.290 nan 0.000 0.519 257 A N 0.702 123.532 122.820 0.016 0.000 2.407 257 A HA 0.596 4.902 4.320 -0.023 0.000 0.248 257 A C 0.923 178.514 177.584 0.012 0.000 1.082 257 A CA 0.890 52.938 52.037 0.018 0.000 0.785 257 A CB 0.196 19.216 19.000 0.033 0.000 1.020 257 A HN 1.073 nan 8.150 nan 0.000 0.489 258 Q N 2.058 121.866 119.800 0.013 0.000 3.035 258 Q HA 0.364 4.690 4.340 -0.023 0.000 0.354 258 Q C -0.985 175.020 176.000 0.009 0.000 1.247 258 Q CA -0.600 55.207 55.803 0.007 0.000 1.068 258 Q CB -0.243 28.499 28.738 0.006 0.000 1.424 258 Q HN 0.339 nan 8.270 nan 0.000 0.486 259 V N 2.596 122.501 119.914 -0.014 0.000 2.725 259 V HA -0.186 3.920 4.120 -0.023 0.000 0.283 259 V C 0.944 176.995 176.094 -0.072 0.000 0.977 259 V CA 1.041 63.298 62.300 -0.071 0.000 1.184 259 V CB -0.386 31.295 31.823 -0.236 0.000 0.863 259 V HN 0.670 nan 8.190 nan 0.000 0.459 260 D N 2.814 123.225 120.400 0.017 0.000 2.347 260 D HA -0.001 4.625 4.640 -0.023 0.000 0.215 260 D C 0.846 177.139 176.300 -0.011 0.000 0.976 260 D CA 0.080 54.093 54.000 0.021 0.000 0.884 260 D CB 0.298 41.136 40.800 0.063 0.000 0.915 260 D HN 0.338 nan 8.370 nan 0.000 0.526 261 L N 2.656 123.833 121.223 -0.077 0.000 2.573 261 L HA 0.008 4.334 4.340 -0.023 0.000 0.290 261 L C -1.750 175.064 176.870 -0.095 0.000 1.247 261 L CA -0.537 54.235 54.840 -0.113 0.000 0.876 261 L CB -0.505 41.382 42.059 -0.287 0.000 1.123 261 L HN -0.067 nan 8.230 nan 0.000 0.505 262 P HA 0.183 nan 4.420 nan 0.000 0.282 262 P C 0.650 177.925 177.300 -0.041 0.000 1.249 262 P CA -0.487 62.592 63.100 -0.035 0.000 0.806 262 P CB 0.760 32.451 31.700 -0.014 0.000 0.984 263 G N 1.272 110.062 108.800 -0.017 0.000 2.535 263 G HA2 -0.027 3.919 3.960 -0.023 0.000 0.218 263 G HA3 -0.027 3.919 3.960 -0.023 0.000 0.218 263 G C 0.064 174.971 174.900 0.011 0.000 1.122 263 G CA 0.573 45.676 45.100 0.005 0.000 0.769 263 G HN 0.417 nan 8.290 nan 0.000 0.549 264 L N 1.338 122.561 121.223 0.001 0.000 2.563 264 L HA 0.341 4.667 4.340 -0.023 0.000 0.259 264 L C 0.453 177.326 176.870 0.005 0.000 1.034 264 L CA -0.882 53.962 54.840 0.007 0.000 0.899 264 L CB 1.230 43.293 42.059 0.007 0.000 1.159 264 L HN 0.120 nan 8.230 nan 0.000 0.456 265 S N 0.986 116.689 115.700 0.006 0.000 2.626 265 S HA 0.208 4.663 4.470 -0.023 0.000 0.257 265 S C 1.074 175.687 174.600 0.021 0.000 1.288 265 S CA -0.044 58.163 58.200 0.011 0.000 0.980 265 S CB 0.738 63.945 63.200 0.012 0.000 0.975 265 S HN 0.636 nan 8.310 nan 0.000 0.577 266 E N -0.269 119.946 120.200 0.025 0.000 2.110 266 E HA -0.204 4.132 4.350 -0.023 0.000 0.193 266 E C 2.114 178.739 176.600 0.042 0.000 0.988 266 E CA 1.173 57.592 56.400 0.031 0.000 0.804 266 E CB -0.136 29.582 29.700 0.031 0.000 0.745 266 E HN 0.664 nan 8.360 nan 0.000 0.458 267 Q N 1.136 120.963 119.800 0.044 0.000 1.993 267 Q HA -0.192 4.134 4.340 -0.023 0.000 0.202 267 Q C 1.563 177.607 176.000 0.073 0.000 0.984 267 Q CA 2.000 57.840 55.803 0.062 0.000 0.837 267 Q CB -0.280 28.494 28.738 0.061 0.000 0.902 267 Q HN 0.282 nan 8.270 nan 0.000 0.423 268 D N -0.789 119.641 120.400 0.049 0.000 2.191 268 D HA -0.181 4.445 4.640 -0.023 0.000 0.195 268 D C 1.816 178.123 176.300 0.011 0.000 1.003 268 D CA 1.645 55.658 54.000 0.021 0.000 0.867 268 D CB -0.006 40.802 40.800 0.014 0.000 0.926 268 D HN 0.171 nan 8.370 nan 0.000 0.450 269 V N 0.875 120.806 119.914 0.029 0.000 2.358 269 V HA -0.196 3.910 4.120 -0.023 0.000 0.246 269 V C 2.553 178.682 176.094 0.060 0.000 1.047 269 V CA 1.386 63.703 62.300 0.029 0.000 1.035 269 V CB -0.314 31.526 31.823 0.029 0.000 0.658 269 V HN 0.110 nan 8.190 nan 0.000 0.452 270 R N -0.190 120.371 120.500 0.102 0.000 2.066 270 R HA -0.145 4.181 4.340 -0.023 0.000 0.232 270 R C 2.131 178.590 176.300 0.266 0.000 1.131 270 R CA 1.779 57.994 56.100 0.192 0.000 0.955 270 R CB -0.448 29.971 30.300 0.199 0.000 0.851 270 R HN 0.515 nan 8.270 nan 0.000 0.432 271 D N 0.893 121.408 120.400 0.193 0.000 2.126 271 D HA -0.206 4.420 4.640 -0.023 0.000 0.190 271 D C 1.952 178.149 176.300 -0.171 0.000 1.001 271 D CA 1.337 55.311 54.000 -0.043 0.000 0.841 271 D CB -0.395 40.273 40.800 -0.219 0.000 0.949 271 D HN 0.166 nan 8.370 nan 0.000 0.446 272 L N 0.355 121.510 121.223 -0.114 0.000 2.127 272 L HA -0.150 4.176 4.340 -0.023 0.000 0.211 272 L C 2.486 179.348 176.870 -0.013 0.000 1.089 272 L CA 0.959 55.742 54.840 -0.094 0.000 0.757 272 L CB -0.284 41.733 42.059 -0.069 0.000 0.899 272 L HN -0.049 nan 8.230 nan 0.000 0.434 273 R N -0.334 120.194 120.500 0.048 0.000 2.075 273 R HA -0.137 4.189 4.340 -0.023 0.000 0.232 273 R C 2.183 178.544 176.300 0.102 0.000 1.126 273 R CA 1.366 57.505 56.100 0.066 0.000 0.963 273 R CB -1.225 29.129 30.300 0.089 0.000 0.858 273 R HN 0.322 nan 8.270 nan 0.000 0.435 274 F N 1.489 121.431 119.950 -0.013 0.000 2.095 274 F HA -0.159 4.353 4.527 -0.024 0.000 0.298 274 F C 2.232 178.054 175.800 0.038 0.000 1.104 274 F CA 1.823 59.825 58.000 0.004 0.000 1.232 274 F CB -0.564 38.273 39.000 -0.272 0.000 0.987 274 F HN 0.121 nan 8.300 nan 0.000 0.475 275 G N 0.189 109.132 108.800 0.238 0.000 2.513 275 G HA2 -0.290 3.656 3.960 -0.023 0.000 0.219 275 G HA3 -0.290 3.656 3.960 -0.023 0.000 0.219 275 G C 1.629 176.543 174.900 0.025 0.000 1.160 275 G CA 1.519 46.684 45.100 0.109 0.000 0.767 275 G HN 0.372 nan 8.290 nan 0.000 0.571 276 V N 0.547 120.454 119.914 -0.011 0.000 2.453 276 V HA -0.113 3.993 4.120 -0.023 0.000 0.247 276 V C 2.613 178.660 176.094 -0.078 0.000 1.048 276 V CA 2.021 64.297 62.300 -0.041 0.000 1.049 276 V CB -0.489 31.308 31.823 -0.043 0.000 0.672 276 V HN 0.460 nan 8.190 nan 0.000 0.457 277 E N -0.481 119.643 120.200 -0.126 0.000 2.077 277 E HA -0.200 4.136 4.350 -0.023 0.000 0.193 277 E C 1.957 178.338 176.600 -0.366 0.000 0.989 277 E CA 1.368 57.612 56.400 -0.261 0.000 0.800 277 E CB -0.162 29.328 29.700 -0.350 0.000 0.746 277 E HN 0.713 nan 8.360 nan 0.000 0.452 278 H N -0.965 117.924 119.070 -0.302 0.000 2.539 278 H HA 0.144 4.686 4.556 -0.024 0.000 0.269 278 H C 0.851 176.116 175.328 -0.105 0.000 0.980 278 H CA 0.604 56.508 56.048 -0.240 0.000 1.152 278 H CB 0.863 30.407 29.762 -0.362 0.000 1.407 278 H HN 0.282 nan 8.280 nan 0.000 0.564 279 G N 2.174 110.974 108.800 -0.000 0.000 2.256 279 G HA2 -0.283 3.663 3.960 -0.023 0.000 0.272 279 G HA3 -0.283 3.663 3.960 -0.023 0.000 0.272 279 G C 0.578 175.494 174.900 0.026 0.000 1.076 279 G CA 0.373 45.475 45.100 0.004 0.000 0.882 279 G HN 0.396 nan 8.290 nan 0.000 0.497 280 V N -2.979 116.954 119.914 0.031 0.000 3.139 280 V HA 0.502 4.608 4.120 -0.023 0.000 0.307 280 V C 1.083 177.169 176.094 -0.014 0.000 1.095 280 V CA 1.072 63.381 62.300 0.015 0.000 1.160 280 V CB 0.977 32.801 31.823 0.002 0.000 1.003 280 V HN 0.214 nan 8.190 nan 0.000 0.489 281 D N 1.589 121.971 120.400 -0.029 0.000 2.388 281 D HA 0.402 5.028 4.640 -0.023 0.000 0.208 281 D C 0.022 176.286 176.300 -0.061 0.000 1.035 281 D CA 0.569 54.553 54.000 -0.027 0.000 0.875 281 D CB 0.302 41.102 40.800 -0.001 0.000 0.984 281 D HN 0.596 nan 8.370 nan 0.000 0.508 282 I N 0.246 120.739 120.570 -0.127 0.000 2.775 282 I HA 0.234 4.390 4.170 -0.023 0.000 0.295 282 I C -1.356 174.586 176.117 -0.290 0.000 1.287 282 I CA -1.006 60.178 61.300 -0.193 0.000 1.029 282 I CB 3.133 40.965 38.000 -0.280 0.000 1.282 282 I HN -0.374 nan 8.210 nan 0.000 0.426 283 V N 5.293 125.078 119.914 -0.216 0.000 2.417 283 V HA 0.418 4.524 4.120 -0.023 0.000 0.291 283 V C -0.822 175.213 176.094 -0.098 0.000 1.024 283 V CA -0.503 61.676 62.300 -0.202 0.000 0.861 283 V CB 1.404 33.164 31.823 -0.104 0.000 0.985 283 V HN 0.321 nan 8.190 nan 0.000 0.436 284 F N 3.594 123.533 119.950 -0.019 0.000 2.390 284 F HA 0.602 5.116 4.527 -0.021 0.000 0.361 284 F C 0.751 176.538 175.800 -0.022 0.000 1.124 284 F CA -1.287 56.703 58.000 -0.016 0.000 1.149 284 F CB 0.969 39.965 39.000 -0.007 0.000 1.160 284 F HN 0.507 nan 8.300 nan 0.000 0.501 285 A N 3.221 126.136 122.820 0.157 0.000 2.391 285 A HA 0.501 4.807 4.320 -0.023 0.000 0.316 285 A C 0.475 178.099 177.584 0.067 0.000 1.381 285 A CA -0.456 51.631 52.037 0.082 0.000 0.998 285 A CB -0.269 18.760 19.000 0.049 0.000 1.147 285 A HN 0.642 nan 8.150 nan 0.000 0.545 286 S N 1.239 116.989 115.700 0.083 0.000 2.559 286 S HA 0.200 4.656 4.470 -0.023 0.000 0.282 286 S C 0.298 175.000 174.600 0.170 0.000 1.336 286 S CA 0.221 58.465 58.200 0.072 0.000 1.037 286 S CB -0.411 62.922 63.200 0.222 0.000 0.853 286 S HN 0.770 nan 8.310 nan 0.000 0.523 287 F N -0.744 119.211 119.950 0.007 0.000 3.054 287 F HA -0.183 4.333 4.527 -0.019 0.000 0.264 287 F C 0.617 176.416 175.800 -0.000 0.000 0.956 287 F CA -0.132 57.868 58.000 -0.000 0.000 0.882 287 F CB -2.248 36.745 39.000 -0.012 0.000 0.841 287 F HN 0.233 nan 8.300 nan 0.000 0.720 288 V N 1.145 121.119 119.914 0.100 0.000 2.506 288 V HA -0.149 3.957 4.120 -0.023 0.000 0.296 288 V C 1.445 177.579 176.094 0.066 0.000 1.004 288 V CA 0.949 63.288 62.300 0.065 0.000 1.150 288 V CB 0.565 32.401 31.823 0.021 0.000 0.911 288 V HN 0.382 nan 8.190 nan 0.000 0.476 289 R N 3.715 124.255 120.500 0.066 0.000 2.308 289 R HA 0.271 4.597 4.340 -0.023 0.000 0.202 289 R C 0.134 176.455 176.300 0.034 0.000 0.898 289 R CA 0.063 56.199 56.100 0.060 0.000 1.046 289 R CB 0.246 30.585 30.300 0.066 0.000 1.026 289 R HN 0.804 nan 8.270 nan 0.000 0.512 290 K N -1.906 118.503 120.400 0.016 0.000 2.639 290 K HA 0.471 4.777 4.320 -0.023 0.000 0.279 290 K C -0.096 176.497 176.600 -0.012 0.000 0.976 290 K CA -0.251 56.036 56.287 0.001 0.000 0.861 290 K CB 0.957 33.462 32.500 0.009 0.000 1.436 290 K HN -0.153 nan 8.250 nan 0.000 0.400 291 A N 1.511 124.317 122.820 -0.023 0.000 1.929 291 A HA -0.321 3.985 4.320 -0.023 0.000 0.221 291 A C 2.256 179.831 177.584 -0.016 0.000 1.211 291 A CA 3.207 55.227 52.037 -0.028 0.000 0.657 291 A CB -1.369 17.614 19.000 -0.029 0.000 0.827 291 A HN 1.010 nan 8.150 nan 0.000 0.462 292 S N 0.030 115.725 115.700 -0.008 0.000 2.387 292 S HA -0.270 4.186 4.470 -0.023 0.000 0.230 292 S C 1.493 176.091 174.600 -0.002 0.000 1.035 292 S CA 1.871 60.069 58.200 -0.004 0.000 1.014 292 S CB -0.727 62.474 63.200 0.000 0.000 0.836 292 S HN 0.538 nan 8.310 nan 0.000 0.466 293 D N 0.891 121.292 120.400 0.001 0.000 2.182 293 D HA -0.074 4.552 4.640 -0.023 0.000 0.201 293 D C 2.088 178.390 176.300 0.003 0.000 0.986 293 D CA 1.344 55.349 54.000 0.008 0.000 0.847 293 D CB -0.527 40.285 40.800 0.019 0.000 0.942 293 D HN 0.479 nan 8.370 nan 0.000 0.467 294 V N -0.122 119.788 119.914 -0.006 0.000 2.500 294 V HA 0.069 4.175 4.120 -0.023 0.000 0.243 294 V C 2.116 178.203 176.094 -0.011 0.000 1.039 294 V CA 1.535 63.829 62.300 -0.009 0.000 1.053 294 V CB -0.305 31.507 31.823 -0.018 0.000 0.695 294 V HN 0.117 nan 8.190 nan 0.000 0.463 295 A N 1.008 123.822 122.820 -0.011 0.000 1.915 295 A HA -0.247 4.058 4.320 -0.023 0.000 0.220 295 A C 2.574 180.152 177.584 -0.011 0.000 1.198 295 A CA 3.396 55.428 52.037 -0.009 0.000 0.647 295 A CB -1.509 17.487 19.000 -0.006 0.000 0.825 295 A HN 1.186 nan 8.150 nan 0.000 0.456 296 A N -0.691 122.124 122.820 -0.008 0.000 1.869 296 A HA -0.147 4.159 4.320 -0.023 0.000 0.218 296 A C 2.264 179.839 177.584 -0.014 0.000 1.203 296 A CA 2.576 54.609 52.037 -0.008 0.000 0.638 296 A CB -1.368 17.631 19.000 -0.002 0.000 0.831 296 A HN 0.700 nan 8.150 nan 0.000 0.450 297 V N -0.184 119.721 119.914 -0.014 0.000 2.282 297 V HA -0.325 3.781 4.120 -0.023 0.000 0.249 297 V C 2.637 178.708 176.094 -0.038 0.000 1.057 297 V CA 2.568 64.855 62.300 -0.023 0.000 1.032 297 V CB -0.944 30.868 31.823 -0.017 0.000 0.645 297 V HN 0.626 nan 8.190 nan 0.000 0.447 298 R N -0.054 120.423 120.500 -0.037 0.000 2.080 298 R HA -0.175 4.151 4.340 -0.023 0.000 0.236 298 R C 2.373 178.626 176.300 -0.078 0.000 1.137 298 R CA 1.715 57.781 56.100 -0.057 0.000 0.943 298 R CB -0.672 29.606 30.300 -0.037 0.000 0.846 298 R HN 0.512 nan 8.270 nan 0.000 0.431 299 A N 0.789 123.578 122.820 -0.052 0.000 1.848 299 A HA -0.275 4.031 4.320 -0.023 0.000 0.217 299 A C 2.384 179.937 177.584 -0.051 0.000 1.220 299 A CA 2.415 54.424 52.037 -0.047 0.000 0.645 299 A CB -1.527 17.459 19.000 -0.024 0.000 0.842 299 A HN 0.560 nan 8.150 nan 0.000 0.451 300 A N -1.352 121.447 122.820 -0.036 0.000 1.940 300 A HA -0.189 4.116 4.320 -0.023 0.000 0.221 300 A C 2.066 179.624 177.584 -0.044 0.000 1.190 300 A CA 2.155 54.175 52.037 -0.029 0.000 0.647 300 A CB -0.720 18.268 19.000 -0.020 0.000 0.821 300 A HN 0.567 nan 8.150 nan 0.000 0.457 301 L N -1.466 119.718 121.223 -0.064 0.000 2.187 301 L HA 0.096 4.422 4.340 -0.023 0.000 0.213 301 L C 1.518 178.329 176.870 -0.099 0.000 1.100 301 L CA 1.501 56.294 54.840 -0.080 0.000 0.765 301 L CB -1.567 40.435 42.059 -0.094 0.000 0.904 301 L HN 0.892 nan 8.230 nan 0.000 0.437 302 G N -2.070 106.658 108.800 -0.119 0.000 2.829 302 G HA2 -0.222 3.724 3.960 -0.023 0.000 0.628 302 G HA3 -0.222 3.724 3.960 -0.023 0.000 0.628 302 G C -1.822 172.962 174.900 -0.194 0.000 1.412 302 G CA -0.252 44.777 45.100 -0.118 0.000 0.864 302 G HN 0.132 nan 8.290 nan 0.000 0.544 303 P HA 0.051 nan 4.420 nan 0.000 0.218 303 P C 1.472 178.750 177.300 -0.036 0.000 1.152 303 P CA 1.521 64.552 63.100 -0.115 0.000 0.826 303 P CB 0.016 31.732 31.700 0.026 0.000 0.790 304 E N -0.292 119.888 120.200 -0.034 0.000 2.501 304 E HA -0.059 4.277 4.350 -0.023 0.000 0.203 304 E C 1.143 177.725 176.600 -0.029 0.000 1.072 304 E CA 1.181 57.570 56.400 -0.019 0.000 0.885 304 E CB -0.731 28.952 29.700 -0.029 0.000 0.813 304 E HN 0.314 nan 8.360 nan 0.000 0.556 305 G N -0.054 108.704 108.800 -0.071 0.000 4.803 305 G HA2 0.153 4.099 3.960 -0.023 0.000 0.266 305 G HA3 0.153 4.099 3.960 -0.023 0.000 0.266 305 G C 0.114 174.965 174.900 -0.081 0.000 1.111 305 G CA -0.515 44.546 45.100 -0.065 0.000 0.874 305 G HN 0.132 nan 8.290 nan 0.000 0.555 306 H N -0.074 118.987 119.070 -0.015 0.000 2.457 306 H HA -0.009 4.533 4.556 -0.024 0.000 0.294 306 H C 2.637 177.956 175.328 -0.015 0.000 1.064 306 H CA 1.686 57.726 56.048 -0.015 0.000 1.330 306 H CB 0.610 30.363 29.762 -0.013 0.000 1.395 306 H HN 0.433 nan 8.280 nan 0.000 0.541 307 G N 0.483 109.343 108.800 0.101 0.000 2.448 307 G HA2 -0.069 3.877 3.960 -0.023 0.000 0.218 307 G HA3 -0.069 3.877 3.960 -0.023 0.000 0.218 307 G C 0.630 175.546 174.900 0.025 0.000 1.135 307 G CA -0.094 45.038 45.100 0.054 0.000 0.784 307 G HN 0.214 nan 8.290 nan 0.000 0.543 308 I N 1.751 122.326 120.570 0.007 0.000 2.683 308 I HA 0.041 4.197 4.170 -0.023 0.000 0.286 308 I C 0.070 176.181 176.117 -0.010 0.000 1.175 308 I CA 0.073 61.365 61.300 -0.014 0.000 1.429 308 I CB 0.626 38.605 38.000 -0.035 0.000 1.371 308 I HN -0.016 nan 8.210 nan 0.000 0.569 309 K N 7.525 127.917 120.400 -0.013 0.000 2.249 309 K HA 0.494 4.800 4.320 -0.023 0.000 0.280 309 K C -0.361 176.234 176.600 -0.007 0.000 1.033 309 K CA -0.363 55.923 56.287 -0.002 0.000 0.946 309 K CB 1.574 34.079 32.500 0.010 0.000 1.005 309 K HN 0.502 nan 8.250 nan 0.000 0.469 310 I N 4.408 124.983 120.570 0.009 0.000 2.362 310 I HA 0.256 4.412 4.170 -0.023 0.000 0.289 310 I C -0.270 175.878 176.117 0.052 0.000 0.994 310 I CA -0.828 60.483 61.300 0.017 0.000 1.158 310 I CB 1.184 39.185 38.000 0.002 0.000 1.315 310 I HN 0.231 nan 8.210 nan 0.000 0.451 311 I N 5.158 125.796 120.570 0.113 0.000 2.382 311 I HA 0.227 4.383 4.170 -0.023 0.000 0.285 311 I C 0.195 176.385 176.117 0.121 0.000 1.007 311 I CA -0.317 61.078 61.300 0.159 0.000 1.142 311 I CB 1.417 39.633 38.000 0.361 0.000 1.289 311 I HN 0.447 nan 8.210 nan 0.000 0.453 312 S N 6.690 122.416 115.700 0.042 0.000 2.499 312 S HA 0.284 4.739 4.470 -0.023 0.000 0.275 312 S C 0.233 174.831 174.600 -0.004 0.000 1.257 312 S CA -0.674 57.534 58.200 0.014 0.000 1.050 312 S CB 0.683 63.867 63.200 -0.027 0.000 0.937 312 S HN 0.353 nan 8.310 nan 0.000 0.490 313 K N 2.761 123.148 120.400 -0.021 0.000 2.258 313 K HA 0.317 4.623 4.320 -0.023 0.000 0.284 313 K C -0.601 175.949 176.600 -0.082 0.000 1.051 313 K CA -0.492 55.746 56.287 -0.082 0.000 0.923 313 K CB 0.642 33.063 32.500 -0.132 0.000 1.046 313 K HN 0.433 nan 8.250 nan 0.000 0.474 314 I N 3.707 124.241 120.570 -0.060 0.000 2.291 314 I HA 0.072 4.227 4.170 -0.023 0.000 0.292 314 I C 0.761 176.818 176.117 -0.100 0.000 1.064 314 I CA 0.277 61.558 61.300 -0.032 0.000 1.269 314 I CB 0.536 38.570 38.000 0.058 0.000 1.418 314 I HN 0.701 nan 8.210 nan 0.000 0.485 315 E N 4.666 124.784 120.200 -0.137 0.000 2.583 315 E HA 0.103 4.439 4.350 -0.023 0.000 0.213 315 E C -0.497 176.080 176.600 -0.039 0.000 0.989 315 E CA -0.115 56.154 56.400 -0.218 0.000 0.991 315 E CB 0.589 29.869 29.700 -0.701 0.000 1.040 315 E HN 0.796 nan 8.360 nan 0.000 0.481 316 N N -1.710 117.008 118.700 0.030 0.000 3.227 316 N HA -0.052 4.674 4.740 -0.023 0.000 0.241 316 N C 0.318 175.883 175.510 0.091 0.000 1.480 316 N CA -0.646 52.460 53.050 0.093 0.000 0.886 316 N CB 0.308 38.899 38.487 0.173 0.000 1.406 316 N HN -0.221 nan 8.380 nan 0.000 0.514 317 H N -0.210 118.879 119.070 0.032 0.000 2.387 317 H HA -0.113 4.432 4.556 -0.018 0.000 0.299 317 H C 1.099 176.443 175.328 0.027 0.000 1.099 317 H CA 2.546 58.605 56.048 0.019 0.000 1.315 317 H CB 0.298 30.070 29.762 0.016 0.000 1.380 317 H HN 0.816 nan 8.280 nan 0.000 0.513 318 E N -0.380 119.956 120.200 0.228 0.000 2.046 318 E HA -0.074 4.262 4.350 -0.023 0.000 0.190 318 E C 2.529 179.185 176.600 0.093 0.000 0.982 318 E CA 0.854 57.360 56.400 0.176 0.000 0.800 318 E CB -0.400 29.378 29.700 0.131 0.000 0.756 318 E HN 0.502 nan 8.360 nan 0.000 0.449 319 G N 1.014 109.863 108.800 0.081 0.000 2.529 319 G HA2 -0.315 3.631 3.960 -0.023 0.000 0.219 319 G HA3 -0.315 3.631 3.960 -0.023 0.000 0.219 319 G C 1.667 176.613 174.900 0.076 0.000 1.177 319 G CA 1.347 46.487 45.100 0.067 0.000 0.773 319 G HN 0.258 nan 8.290 nan 0.000 0.573 320 V N 0.920 120.845 119.914 0.019 0.000 2.255 320 V HA -0.186 3.920 4.120 -0.023 0.000 0.247 320 V C 2.891 178.976 176.094 -0.014 0.000 1.051 320 V CA 2.159 64.443 62.300 -0.026 0.000 1.018 320 V CB -0.385 31.329 31.823 -0.181 0.000 0.641 320 V HN 0.220 nan 8.190 nan 0.000 0.445 321 K N 0.291 120.652 120.400 -0.065 0.000 2.218 321 K HA -0.129 4.177 4.320 -0.023 0.000 0.205 321 K C 1.614 178.245 176.600 0.051 0.000 1.046 321 K CA 1.378 57.661 56.287 -0.006 0.000 0.933 321 K CB -0.295 32.238 32.500 0.056 0.000 0.728 321 K HN 0.512 nan 8.250 nan 0.000 0.454 322 R N -0.715 119.826 120.500 0.069 0.000 2.700 322 R HA 0.132 4.458 4.340 -0.023 0.000 0.377 322 R C 1.146 177.480 176.300 0.057 0.000 1.130 322 R CA -0.337 55.797 56.100 0.057 0.000 1.055 322 R CB -0.194 30.126 30.300 0.034 0.000 1.387 322 R HN 0.009 nan 8.270 nan 0.000 0.580 323 F N 2.316 122.246 119.950 -0.033 0.000 2.069 323 F HA -0.260 4.250 4.527 -0.029 0.000 0.298 323 F C 1.664 177.448 175.800 -0.027 0.000 1.113 323 F CA 1.900 59.878 58.000 -0.036 0.000 1.214 323 F CB 0.183 39.153 39.000 -0.051 0.000 0.978 323 F HN 0.062 nan 8.300 nan 0.000 0.474 324 D N 0.395 120.851 120.400 0.092 0.000 2.106 324 D HA -0.273 4.353 4.640 -0.023 0.000 0.191 324 D C 2.085 178.304 176.300 -0.134 0.000 0.997 324 D CA 2.074 56.067 54.000 -0.011 0.000 0.834 324 D CB -0.662 40.172 40.800 0.057 0.000 0.956 324 D HN 0.684 nan 8.370 nan 0.000 0.448 325 E N 1.001 121.149 120.200 -0.087 0.000 2.072 325 E HA -0.134 4.202 4.350 -0.023 0.000 0.191 325 E C 2.399 178.921 176.600 -0.130 0.000 0.985 325 E CA 0.750 57.101 56.400 -0.082 0.000 0.801 325 E CB -0.553 29.122 29.700 -0.041 0.000 0.750 325 E HN 0.292 nan 8.360 nan 0.000 0.452 326 I N 1.139 121.601 120.570 -0.180 0.000 2.208 326 I HA -0.258 3.898 4.170 -0.023 0.000 0.245 326 I C 2.738 178.685 176.117 -0.283 0.000 1.097 326 I CA 1.006 62.180 61.300 -0.210 0.000 1.363 326 I CB -0.435 37.429 38.000 -0.226 0.000 1.051 326 I HN 0.240 nan 8.210 nan 0.000 0.413 327 L N 0.879 121.823 121.223 -0.466 0.000 2.017 327 L HA -0.237 4.089 4.340 -0.023 0.000 0.208 327 L C 2.538 179.283 176.870 -0.209 0.000 1.073 327 L CA 1.762 56.343 54.840 -0.431 0.000 0.745 327 L CB -0.432 41.279 42.059 -0.581 0.000 0.894 327 L HN 0.324 nan 8.230 nan 0.000 0.432 328 E N -1.013 119.090 120.200 -0.162 0.000 2.273 328 E HA -0.231 4.105 4.350 -0.023 0.000 0.198 328 E C 1.894 178.451 176.600 -0.071 0.000 1.002 328 E CA 1.239 57.585 56.400 -0.090 0.000 0.828 328 E CB 0.234 29.892 29.700 -0.069 0.000 0.747 328 E HN 0.376 nan 8.360 nan 0.000 0.491 329 V N -0.555 119.310 119.914 -0.082 0.000 3.307 329 V HA 0.019 4.125 4.120 -0.023 0.000 0.244 329 V C 0.524 176.588 176.094 -0.050 0.000 1.196 329 V CA 0.273 62.540 62.300 -0.056 0.000 1.132 329 V CB 1.043 32.835 31.823 -0.052 0.000 0.875 329 V HN 0.046 nan 8.190 nan 0.000 0.468 330 S N 0.874 116.531 115.700 -0.071 0.000 2.593 330 S HA 0.094 4.550 4.470 -0.023 0.000 0.269 330 S C 0.702 175.281 174.600 -0.035 0.000 1.334 330 S CA -0.335 57.835 58.200 -0.051 0.000 1.015 330 S CB 0.687 63.846 63.200 -0.069 0.000 0.912 330 S HN 0.387 nan 8.310 nan 0.000 0.541 331 D N 0.574 120.968 120.400 -0.010 0.000 2.323 331 D HA 0.212 4.838 4.640 -0.023 0.000 0.209 331 D C 0.938 177.242 176.300 0.006 0.000 0.973 331 D CA 0.705 54.705 54.000 -0.000 0.000 0.874 331 D CB 0.234 41.042 40.800 0.014 0.000 0.930 331 D HN 0.667 nan 8.370 nan 0.000 0.521 332 G N -0.394 108.413 108.800 0.010 0.000 2.427 332 G HA2 0.425 4.371 3.960 -0.023 0.000 0.306 332 G HA3 0.425 4.371 3.960 -0.023 0.000 0.306 332 G C -1.836 173.075 174.900 0.018 0.000 1.280 332 G CA -0.570 44.541 45.100 0.019 0.000 0.837 332 G HN -0.077 nan 8.290 nan 0.000 0.482 333 I N 0.570 121.161 120.570 0.036 0.000 2.730 333 I HA 0.563 4.719 4.170 -0.023 0.000 0.298 333 I C -0.378 175.737 176.117 -0.002 0.000 1.089 333 I CA -0.809 60.516 61.300 0.042 0.000 1.041 333 I CB 1.880 39.969 38.000 0.149 0.000 1.235 333 I HN 0.666 nan 8.210 nan 0.000 0.423 334 M N 5.854 125.424 119.600 -0.050 0.000 2.181 334 M HA 0.454 4.920 4.480 -0.023 0.000 0.323 334 M C -1.469 174.772 176.300 -0.099 0.000 1.004 334 M CA -0.675 54.540 55.300 -0.141 0.000 0.941 334 M CB 1.487 33.906 32.600 -0.302 0.000 1.579 334 M HN 0.254 nan 8.290 nan 0.000 0.427 335 V N 5.338 125.199 119.914 -0.088 0.000 2.370 335 V HA 0.252 4.358 4.120 -0.023 0.000 0.257 335 V C 0.620 176.652 176.094 -0.103 0.000 1.064 335 V CA -0.222 62.032 62.300 -0.076 0.000 0.975 335 V CB 0.396 32.179 31.823 -0.068 0.000 1.067 335 V HN 0.895 nan 8.190 nan 0.000 0.485 336 A N 5.724 128.473 122.820 -0.118 0.000 3.056 336 A HA 0.306 4.612 4.320 -0.023 0.000 0.274 336 A C 1.532 179.048 177.584 -0.113 0.000 1.661 336 A CA -0.367 51.585 52.037 -0.141 0.000 1.363 336 A CB -0.446 18.432 19.000 -0.204 0.000 1.139 336 A HN 0.885 nan 8.150 nan 0.000 0.598 337 R N 1.049 121.499 120.500 -0.083 0.000 2.139 337 R HA -0.190 4.136 4.340 -0.023 0.000 0.243 337 R C 2.275 178.541 176.300 -0.055 0.000 1.145 337 R CA 1.802 57.866 56.100 -0.060 0.000 0.976 337 R CB -0.297 29.979 30.300 -0.040 0.000 0.866 337 R HN 0.698 nan 8.270 nan 0.000 0.449 338 G N 1.227 109.993 108.800 -0.058 0.000 2.701 338 G HA2 -0.313 3.633 3.960 -0.023 0.000 0.215 338 G HA3 -0.313 3.633 3.960 -0.023 0.000 0.215 338 G C 0.933 175.809 174.900 -0.039 0.000 1.297 338 G CA 1.250 46.327 45.100 -0.039 0.000 0.807 338 G HN 0.223 nan 8.290 nan 0.000 0.608 339 D N 0.129 120.496 120.400 -0.054 0.000 2.133 339 D HA -0.122 4.504 4.640 -0.023 0.000 0.195 339 D C 2.445 178.730 176.300 -0.024 0.000 0.997 339 D CA 1.007 54.995 54.000 -0.021 0.000 0.840 339 D CB -0.261 40.484 40.800 -0.092 0.000 0.947 339 D HN 0.157 nan 8.370 nan 0.000 0.452 340 L N 0.940 122.127 121.223 -0.060 0.000 2.187 340 L HA -0.036 4.290 4.340 -0.023 0.000 0.213 340 L C 2.108 178.954 176.870 -0.040 0.000 1.100 340 L CA 1.617 56.430 54.840 -0.045 0.000 0.765 340 L CB -0.672 41.348 42.059 -0.065 0.000 0.904 340 L HN -0.002 nan 8.230 nan 0.000 0.437 341 G N -1.497 107.275 108.800 -0.047 0.000 2.920 341 G HA2 0.003 3.949 3.960 -0.023 0.000 0.208 341 G HA3 0.003 3.949 3.960 -0.023 0.000 0.208 341 G C 1.347 176.195 174.900 -0.087 0.000 1.159 341 G CA 0.597 45.666 45.100 -0.051 0.000 0.784 341 G HN 0.492 nan 8.290 nan 0.000 0.535 342 I N -0.958 119.556 120.570 -0.093 0.000 3.718 342 I HA 0.133 4.289 4.170 -0.023 0.000 0.297 342 I C 2.064 178.105 176.117 -0.127 0.000 1.220 342 I CA 0.040 61.231 61.300 -0.183 0.000 1.381 342 I CB 0.225 38.123 38.000 -0.170 0.000 1.238 342 I HN -0.064 nan 8.210 nan 0.000 0.448 343 E N 2.046 122.233 120.200 -0.022 0.000 2.106 343 E HA 0.002 4.338 4.350 -0.023 0.000 0.192 343 E C 0.825 177.454 176.600 0.049 0.000 0.984 343 E CA 0.968 57.392 56.400 0.040 0.000 0.806 343 E CB 0.192 29.943 29.700 0.085 0.000 0.750 343 E HN 0.546 nan 8.360 nan 0.000 0.458 344 I N -2.108 118.477 120.570 0.025 0.000 2.846 344 I HA 0.476 4.632 4.170 -0.023 0.000 0.307 344 I C -2.735 173.384 176.117 0.002 0.000 1.053 344 I CA -3.072 58.253 61.300 0.041 0.000 1.050 344 I CB 2.006 40.030 38.000 0.040 0.000 1.239 344 I HN -0.357 nan 8.210 nan 0.000 0.439 345 P HA 0.122 nan 4.420 nan 0.000 0.268 345 P C 0.484 177.785 177.300 0.001 0.000 1.204 345 P CA -0.034 63.070 63.100 0.007 0.000 0.768 345 P CB 1.133 32.848 31.700 0.025 0.000 0.842 346 A N 3.733 126.551 122.820 -0.003 0.000 1.927 346 A HA -0.271 4.035 4.320 -0.023 0.000 0.220 346 A C 1.682 179.298 177.584 0.053 0.000 1.185 346 A CA 1.864 53.907 52.037 0.011 0.000 0.639 346 A CB -1.246 17.757 19.000 0.004 0.000 0.820 346 A HN 0.581 nan 8.150 nan 0.000 0.451 347 E N -0.026 120.215 120.200 0.069 0.000 2.393 347 E HA -0.160 4.176 4.350 -0.023 0.000 0.201 347 E C 1.646 178.348 176.600 0.170 0.000 1.025 347 E CA 1.455 57.935 56.400 0.135 0.000 0.856 347 E CB -0.126 29.640 29.700 0.110 0.000 0.771 347 E HN 0.707 nan 8.360 nan 0.000 0.526 348 K N -0.607 119.814 120.400 0.034 0.000 2.399 348 K HA 0.120 4.426 4.320 -0.023 0.000 0.196 348 K C 1.851 178.323 176.600 -0.213 0.000 1.117 348 K CA 0.368 56.573 56.287 -0.136 0.000 0.965 348 K CB 0.486 32.921 32.500 -0.108 0.000 0.983 348 K HN -0.044 nan 8.250 nan 0.000 0.531 349 V N 2.861 122.734 119.914 -0.067 0.000 2.236 349 V HA -0.375 3.731 4.120 -0.023 0.000 0.255 349 V C 2.261 178.297 176.094 -0.098 0.000 1.068 349 V CA 2.602 64.863 62.300 -0.065 0.000 1.044 349 V CB -1.104 30.721 31.823 0.003 0.000 0.653 349 V HN 0.385 nan 8.190 nan 0.000 0.448 350 F N 0.765 120.685 119.950 -0.052 0.000 2.141 350 F HA -0.236 4.274 4.527 -0.029 0.000 0.300 350 F C 1.978 177.740 175.800 -0.065 0.000 1.079 350 F CA 1.992 59.960 58.000 -0.052 0.000 1.264 350 F CB -1.030 37.947 39.000 -0.038 0.000 1.011 350 F HN 0.126 nan 8.300 nan 0.000 0.487 351 L N 0.538 121.155 121.223 -1.009 0.000 2.093 351 L HA -0.056 4.270 4.340 -0.023 0.000 0.208 351 L C 3.008 179.661 176.870 -0.361 0.000 1.085 351 L CA 1.004 55.421 54.840 -0.705 0.000 0.755 351 L CB -1.169 40.438 42.059 -0.753 0.000 0.904 351 L HN 0.363 nan 8.230 nan 0.000 0.435 352 A N -0.081 122.552 122.820 -0.312 0.000 1.841 352 A HA -0.283 4.023 4.320 -0.023 0.000 0.214 352 A C 2.278 179.734 177.584 -0.214 0.000 1.195 352 A CA 1.799 53.688 52.037 -0.247 0.000 0.611 352 A CB -0.741 18.138 19.000 -0.201 0.000 0.835 352 A HN 0.472 nan 8.150 nan 0.000 0.443 353 Q N -0.075 119.638 119.800 -0.145 0.000 2.096 353 Q HA -0.285 4.041 4.340 -0.023 0.000 0.208 353 Q C 1.992 177.932 176.000 -0.100 0.000 0.993 353 Q CA 2.391 58.135 55.803 -0.097 0.000 0.862 353 Q CB -0.225 28.495 28.738 -0.031 0.000 0.915 353 Q HN 0.664 nan 8.270 nan 0.000 0.416 354 K N -0.166 120.187 120.400 -0.078 0.000 2.057 354 K HA -0.145 4.161 4.320 -0.023 0.000 0.207 354 K C 2.256 178.781 176.600 -0.124 0.000 1.049 354 K CA 1.440 57.690 56.287 -0.062 0.000 0.931 354 K CB -0.257 32.247 32.500 0.007 0.000 0.714 354 K HN 0.366 nan 8.250 nan 0.000 0.440 355 M N 0.831 120.319 119.600 -0.187 0.000 2.086 355 M HA -0.178 4.288 4.480 -0.023 0.000 0.261 355 M C 1.982 178.078 176.300 -0.340 0.000 1.067 355 M CA 1.814 56.968 55.300 -0.244 0.000 1.116 355 M CB -0.239 32.191 32.600 -0.283 0.000 1.348 355 M HN 0.194 nan 8.290 nan 0.000 0.407 356 M N -0.233 119.111 119.600 -0.426 0.000 2.099 356 M HA -0.183 4.283 4.480 -0.023 0.000 0.262 356 M C 2.134 178.284 176.300 -0.249 0.000 1.067 356 M CA 1.428 56.358 55.300 -0.616 0.000 1.124 356 M CB -0.555 31.713 32.600 -0.552 0.000 1.353 356 M HN 0.248 nan 8.290 nan 0.000 0.410 357 I N 0.247 120.732 120.570 -0.141 0.000 2.163 357 I HA -0.239 3.917 4.170 -0.023 0.000 0.243 357 I C 2.649 178.735 176.117 -0.052 0.000 1.085 357 I CA 1.541 62.805 61.300 -0.061 0.000 1.347 357 I CB -1.260 36.711 38.000 -0.048 0.000 1.044 357 I HN 0.382 nan 8.210 nan 0.000 0.408 358 G N 0.674 109.427 108.800 -0.079 0.000 2.586 358 G HA2 -0.322 3.624 3.960 -0.023 0.000 0.218 358 G HA3 -0.322 3.624 3.960 -0.023 0.000 0.218 358 G C 1.758 176.635 174.900 -0.038 0.000 1.216 358 G CA 1.107 46.170 45.100 -0.062 0.000 0.786 358 G HN 0.249 nan 8.290 nan 0.000 0.583 359 R N -0.646 119.823 120.500 -0.053 0.000 2.094 359 R HA -0.112 4.213 4.340 -0.023 0.000 0.239 359 R C 2.818 179.179 176.300 0.102 0.000 1.137 359 R CA 1.852 57.971 56.100 0.032 0.000 0.943 359 R CB -0.886 29.440 30.300 0.043 0.000 0.850 359 R HN 0.453 nan 8.270 nan 0.000 0.433 360 C N 0.186 119.564 119.300 0.131 0.000 2.413 360 C HA -0.099 4.347 4.460 -0.023 0.000 0.277 360 C C 2.162 177.175 174.990 0.039 0.000 1.265 360 C CA 0.757 59.840 59.018 0.109 0.000 1.752 360 C CB -1.392 26.411 27.740 0.106 0.000 1.998 360 C HN 0.585 nan 8.230 nan 0.000 0.489 361 N N 0.681 119.391 118.700 0.017 0.000 2.025 361 N HA -0.162 4.564 4.740 -0.023 0.000 0.194 361 N C 1.696 177.199 175.510 -0.012 0.000 1.044 361 N CA 1.173 54.222 53.050 -0.003 0.000 0.851 361 N CB -0.301 38.183 38.487 -0.005 0.000 1.036 361 N HN 0.378 nan 8.380 nan 0.000 0.422 362 L N 1.148 122.370 121.223 -0.001 0.000 2.051 362 L HA -0.235 4.091 4.340 -0.023 0.000 0.214 362 L C 2.250 179.114 176.870 -0.011 0.000 1.076 362 L CA 1.581 56.419 54.840 -0.003 0.000 0.758 362 L CB -0.278 41.786 42.059 0.008 0.000 0.890 362 L HN 0.167 nan 8.230 nan 0.000 0.433 363 A N -1.560 121.262 122.820 0.004 0.000 2.016 363 A HA 0.224 4.530 4.320 -0.023 0.000 0.217 363 A C 1.717 179.282 177.584 -0.031 0.000 1.162 363 A CA 0.945 52.981 52.037 -0.002 0.000 0.662 363 A CB -0.553 18.459 19.000 0.021 0.000 0.812 363 A HN 0.724 nan 8.150 nan 0.000 0.450 364 G N -1.223 107.550 108.800 -0.045 0.000 2.130 364 G HA2 -0.176 3.770 3.960 -0.023 0.000 0.216 364 G HA3 -0.176 3.770 3.960 -0.023 0.000 0.216 364 G C -0.071 174.804 174.900 -0.042 0.000 0.999 364 G CA 0.300 45.356 45.100 -0.073 0.000 0.686 364 G HN 0.552 nan 8.290 nan 0.000 0.515 365 K N 0.207 120.597 120.400 -0.016 0.000 2.371 365 K HA 0.508 4.814 4.320 -0.023 0.000 0.251 365 K C -2.861 173.746 176.600 0.011 0.000 0.934 365 K CA -2.183 54.101 56.287 -0.004 0.000 0.798 365 K CB 2.690 35.189 32.500 -0.001 0.000 1.204 365 K HN -0.079 nan 8.250 nan 0.000 0.427 366 P HA -0.004 nan 4.420 nan 0.000 0.267 366 P C -1.034 176.284 177.300 0.030 0.000 1.200 366 P CA -0.319 62.794 63.100 0.022 0.000 0.772 366 P CB 0.648 32.371 31.700 0.037 0.000 0.855 367 V N 3.658 123.585 119.914 0.022 0.000 2.841 367 V HA 0.501 4.607 4.120 -0.023 0.000 0.310 367 V C -1.204 174.885 176.094 -0.009 0.000 1.090 367 V CA -0.799 61.512 62.300 0.019 0.000 0.930 367 V CB 2.492 34.331 31.823 0.028 0.000 1.014 367 V HN 0.141 nan 8.190 nan 0.000 0.425 368 V N 5.414 125.302 119.914 -0.042 0.000 2.495 368 V HA 0.508 4.614 4.120 -0.023 0.000 0.298 368 V C -0.011 176.031 176.094 -0.086 0.000 1.031 368 V CA -0.558 61.692 62.300 -0.084 0.000 0.871 368 V CB 1.471 33.182 31.823 -0.187 0.000 0.988 368 V HN 1.070 nan 8.190 nan 0.000 0.432 369 C N 4.950 124.209 119.300 -0.068 0.000 2.341 369 C HA 0.938 5.384 4.460 -0.023 0.000 0.338 369 C C 0.348 175.297 174.990 -0.070 0.000 1.257 369 C CA 0.092 59.074 59.018 -0.060 0.000 1.883 369 C CB -0.105 27.615 27.740 -0.034 0.000 2.334 369 C HN 1.155 nan 8.230 nan 0.000 0.524 370 A N 3.976 126.752 122.820 -0.073 0.000 2.587 370 A HA 0.897 5.203 4.320 -0.023 0.000 0.293 370 A C -0.240 177.313 177.584 -0.052 0.000 1.087 370 A CA -0.123 51.868 52.037 -0.076 0.000 0.692 370 A CB 1.047 19.971 19.000 -0.126 0.000 1.291 370 A HN 1.505 nan 8.150 nan 0.000 0.407 371 T N 1.323 115.856 114.554 -0.035 0.000 0.630 371 T HA -0.085 4.251 4.350 -0.023 0.000 0.765 371 T C 0.145 174.839 174.700 -0.010 0.000 0.991 371 T CA 0.930 63.018 62.100 -0.020 0.000 4.032 371 T CB -1.272 67.577 68.868 -0.031 0.000 2.278 371 T HN 1.570 nan 8.240 nan 0.000 0.395 372 Q N -0.086 119.715 119.800 0.002 0.000 2.424 372 Q HA -0.249 4.077 4.340 -0.023 0.000 0.234 372 Q C 1.568 177.570 176.000 0.004 0.000 0.748 372 Q CA 1.538 57.344 55.803 0.005 0.000 1.286 372 Q CB -1.097 27.643 28.738 0.003 0.000 1.494 372 Q HN 0.873 nan 8.270 nan 0.000 0.683 373 M N -0.857 118.745 119.600 0.003 0.000 2.279 373 M HA -0.122 4.344 4.480 -0.023 0.000 0.264 373 M C 0.706 177.010 176.300 0.007 0.000 1.062 373 M CA 1.220 56.522 55.300 0.003 0.000 1.099 373 M CB 0.139 32.741 32.600 0.003 0.000 1.394 373 M HN 0.114 nan 8.290 nan 0.000 0.426 374 L N -0.679 120.552 121.223 0.013 0.000 3.425 374 L HA 0.193 4.519 4.340 -0.023 0.000 0.330 374 L C 1.213 178.097 176.870 0.023 0.000 1.317 374 L CA 0.155 55.005 54.840 0.016 0.000 0.940 374 L CB 0.014 42.086 42.059 0.021 0.000 1.378 374 L HN 0.073 nan 8.230 nan 0.000 0.611 375 E N -0.114 120.099 120.200 0.022 0.000 2.130 375 E HA -0.247 4.089 4.350 -0.023 0.000 0.196 375 E C 1.987 178.608 176.600 0.035 0.000 0.998 375 E CA 1.649 58.066 56.400 0.030 0.000 0.806 375 E CB 0.196 29.911 29.700 0.025 0.000 0.738 375 E HN 0.597 nan 8.360 nan 0.000 0.459 376 S N 1.028 116.742 115.700 0.024 0.000 2.402 376 S HA -0.193 4.263 4.470 -0.023 0.000 0.233 376 S C 1.959 176.583 174.600 0.040 0.000 1.030 376 S CA 1.197 59.412 58.200 0.025 0.000 1.003 376 S CB -0.392 62.813 63.200 0.007 0.000 0.813 376 S HN 0.220 nan 8.310 nan 0.000 0.477 377 M N 0.513 120.136 119.600 0.039 0.000 2.700 377 M HA 0.171 4.637 4.480 -0.023 0.000 0.249 377 M C 1.412 177.819 176.300 0.178 0.000 1.082 377 M CA 0.658 55.999 55.300 0.069 0.000 1.077 377 M CB -0.602 32.020 32.600 0.038 0.000 1.477 377 M HN 0.360 nan 8.290 nan 0.000 0.529 378 I N -0.456 120.191 120.570 0.130 0.000 3.083 378 I HA -0.187 3.969 4.170 -0.023 0.000 0.273 378 I C 1.638 177.852 176.117 0.160 0.000 1.297 378 I CA 0.986 62.361 61.300 0.124 0.000 1.452 378 I CB -0.096 37.947 38.000 0.071 0.000 1.078 378 I HN 0.261 nan 8.210 nan 0.000 0.484 379 T N -1.298 113.385 114.554 0.215 0.000 3.123 379 T HA 0.203 4.539 4.350 -0.023 0.000 0.259 379 T C 0.190 175.065 174.700 0.292 0.000 0.871 379 T CA -0.097 62.126 62.100 0.206 0.000 0.857 379 T CB 0.637 69.570 68.868 0.108 0.000 1.267 379 T HN 0.036 nan 8.240 nan 0.000 0.556 380 K N 1.355 121.879 120.400 0.207 0.000 2.435 380 K HA 0.452 4.758 4.320 -0.023 0.000 0.251 380 K C -2.492 173.806 176.600 -0.503 0.000 0.954 380 K CA -2.093 54.186 56.287 -0.013 0.000 0.820 380 K CB 2.273 34.753 32.500 -0.032 0.000 1.292 380 K HN -0.259 nan 8.250 nan 0.000 0.436 381 P HA 0.062 nan 4.420 nan 0.000 0.249 381 P C -0.587 176.414 177.300 -0.499 0.000 1.229 381 P CA 0.313 62.696 63.100 -1.195 0.000 0.788 381 P CB 0.523 31.683 31.700 -0.900 0.000 1.072 382 R N 0.449 120.770 120.500 -0.297 0.000 2.628 382 R HA 0.479 4.805 4.340 -0.023 0.000 0.288 382 R C -2.827 173.410 176.300 -0.106 0.000 0.980 382 R CA -2.386 53.617 56.100 -0.161 0.000 0.891 382 R CB 0.832 31.063 30.300 -0.116 0.000 1.188 382 R HN -0.036 nan 8.270 nan 0.000 0.450 383 P HA 0.277 nan 4.420 nan 0.000 0.276 383 P C -0.052 177.228 177.300 -0.034 0.000 1.244 383 P CA -0.470 62.604 63.100 -0.043 0.000 0.801 383 P CB 0.694 32.377 31.700 -0.029 0.000 1.006 384 M N 1.572 121.158 119.600 -0.023 0.000 2.227 384 M HA 0.181 4.647 4.480 -0.023 0.000 0.316 384 M C 1.761 178.050 176.300 -0.018 0.000 1.144 384 M CA -0.441 54.848 55.300 -0.019 0.000 1.121 384 M CB 0.342 32.935 32.600 -0.013 0.000 1.440 384 M HN 0.277 nan 8.290 nan 0.000 0.473 385 R N 1.059 121.548 120.500 -0.018 0.000 2.105 385 R HA -0.114 4.212 4.340 -0.023 0.000 0.239 385 R C 1.968 178.257 176.300 -0.017 0.000 1.135 385 R CA 1.791 57.880 56.100 -0.018 0.000 0.967 385 R CB -1.469 28.820 30.300 -0.018 0.000 0.861 385 R HN 0.854 nan 8.270 nan 0.000 0.442 386 A N 1.142 123.952 122.820 -0.016 0.000 1.898 386 A HA -0.146 4.160 4.320 -0.023 0.000 0.216 386 A C 2.068 179.644 177.584 -0.013 0.000 1.181 386 A CA 1.307 53.334 52.037 -0.016 0.000 0.620 386 A CB -0.317 18.674 19.000 -0.016 0.000 0.819 386 A HN 0.352 nan 8.150 nan 0.000 0.442 387 E N -0.925 119.269 120.200 -0.010 0.000 2.110 387 E HA -0.126 4.210 4.350 -0.023 0.000 0.193 387 E C 2.049 178.646 176.600 -0.006 0.000 0.988 387 E CA 1.509 57.906 56.400 -0.006 0.000 0.804 387 E CB -0.281 29.416 29.700 -0.004 0.000 0.745 387 E HN 0.557 nan 8.360 nan 0.000 0.458 388 T N 0.280 114.829 114.554 -0.009 0.000 2.622 388 T HA -0.218 4.118 4.350 -0.023 0.000 0.266 388 T C 2.137 176.833 174.700 -0.007 0.000 1.047 388 T CA 1.861 63.956 62.100 -0.009 0.000 1.159 388 T CB -0.374 68.487 68.868 -0.013 0.000 0.863 388 T HN 0.309 nan 8.240 nan 0.000 0.422 389 S N 0.950 116.644 115.700 -0.010 0.000 2.423 389 S HA -0.155 4.301 4.470 -0.023 0.000 0.231 389 S C 1.772 176.368 174.600 -0.007 0.000 1.014 389 S CA 1.762 59.957 58.200 -0.010 0.000 0.965 389 S CB -0.560 62.630 63.200 -0.016 0.000 0.785 389 S HN 0.463 nan 8.310 nan 0.000 0.495 390 D N 1.414 121.809 120.400 -0.008 0.000 2.103 390 D HA -0.126 4.499 4.640 -0.023 0.000 0.190 390 D C 1.868 178.168 176.300 0.001 0.000 0.997 390 D CA 1.794 55.792 54.000 -0.004 0.000 0.833 390 D CB -0.518 40.280 40.800 -0.003 0.000 0.961 390 D HN 0.296 nan 8.370 nan 0.000 0.447 391 V N 0.688 120.603 119.914 0.002 0.000 2.287 391 V HA -0.254 3.852 4.120 -0.023 0.000 0.248 391 V C 2.537 178.635 176.094 0.008 0.000 1.053 391 V CA 1.980 64.283 62.300 0.005 0.000 1.027 391 V CB -1.037 30.790 31.823 0.006 0.000 0.646 391 V HN 0.353 nan 8.190 nan 0.000 0.447 392 A N 0.446 123.270 122.820 0.007 0.000 1.865 392 A HA -0.250 4.056 4.320 -0.023 0.000 0.217 392 A C 2.077 179.673 177.584 0.020 0.000 1.191 392 A CA 2.122 54.167 52.037 0.013 0.000 0.623 392 A CB -0.751 18.256 19.000 0.012 0.000 0.826 392 A HN 0.611 nan 8.150 nan 0.000 0.444 393 N N 0.313 119.023 118.700 0.017 0.000 2.289 393 N HA -0.107 4.619 4.740 -0.023 0.000 0.184 393 N C 1.889 177.411 175.510 0.020 0.000 1.016 393 N CA 1.295 54.358 53.050 0.022 0.000 0.872 393 N CB -0.438 38.058 38.487 0.014 0.000 0.973 393 N HN 0.503 nan 8.380 nan 0.000 0.433 394 A N 0.896 123.723 122.820 0.013 0.000 1.883 394 A HA -0.096 4.210 4.320 -0.023 0.000 0.217 394 A C 2.536 180.126 177.584 0.010 0.000 1.186 394 A CA 1.335 53.377 52.037 0.008 0.000 0.624 394 A CB -0.728 18.273 19.000 0.002 0.000 0.822 394 A HN 0.110 nan 8.150 nan 0.000 0.444 395 V N -0.520 119.403 119.914 0.015 0.000 2.379 395 V HA -0.147 3.959 4.120 -0.023 0.000 0.245 395 V C 2.421 178.529 176.094 0.023 0.000 1.044 395 V CA 1.482 63.794 62.300 0.019 0.000 1.036 395 V CB -0.563 31.274 31.823 0.023 0.000 0.664 395 V HN 0.464 nan 8.190 nan 0.000 0.453 396 L N -0.080 121.162 121.223 0.032 0.000 2.141 396 L HA -0.113 4.213 4.340 -0.023 0.000 0.209 396 L C 2.137 179.024 176.870 0.028 0.000 1.094 396 L CA 1.690 56.556 54.840 0.044 0.000 0.763 396 L CB -1.196 40.906 42.059 0.071 0.000 0.908 396 L HN 0.347 nan 8.230 nan 0.000 0.437 397 D N -0.355 120.056 120.400 0.018 0.000 2.117 397 D HA -0.072 4.554 4.640 -0.023 0.000 0.197 397 D C 1.650 177.947 176.300 -0.006 0.000 0.987 397 D CA 1.645 55.647 54.000 0.003 0.000 0.829 397 D CB 0.181 40.983 40.800 0.003 0.000 0.961 397 D HN 0.433 nan 8.370 nan 0.000 0.460 398 G N -0.742 108.057 108.800 -0.001 0.000 2.456 398 G HA2 0.063 4.009 3.960 -0.023 0.000 0.208 398 G HA3 0.063 4.009 3.960 -0.023 0.000 0.208 398 G C 0.256 175.157 174.900 0.001 0.000 1.004 398 G CA 0.148 45.247 45.100 -0.001 0.000 0.791 398 G HN 0.514 nan 8.290 nan 0.000 0.537 399 A N 0.152 122.972 122.820 0.000 0.000 2.466 399 A HA 0.538 4.844 4.320 -0.023 0.000 0.238 399 A C 1.046 178.631 177.584 0.001 0.000 1.074 399 A CA 0.877 52.912 52.037 -0.003 0.000 0.774 399 A CB 0.354 19.351 19.000 -0.006 0.000 1.015 399 A HN 0.177 nan 8.150 nan 0.000 0.498 400 D N -0.340 120.060 120.400 0.000 0.000 2.277 400 D HA 0.096 4.722 4.640 -0.023 0.000 0.209 400 D C -0.105 176.197 176.300 0.003 0.000 0.970 400 D CA 1.079 55.080 54.000 0.001 0.000 0.874 400 D CB 0.307 41.110 40.800 0.004 0.000 0.982 400 D HN 0.525 nan 8.370 nan 0.000 0.504 401 C N 1.021 120.322 119.300 0.001 0.000 2.898 401 C HA 0.636 5.082 4.460 -0.023 0.000 0.304 401 C C -0.246 174.738 174.990 -0.010 0.000 1.237 401 C CA -1.041 57.979 59.018 0.003 0.000 1.529 401 C CB 2.065 29.816 27.740 0.017 0.000 2.021 401 C HN 0.187 nan 8.230 nan 0.000 0.474 402 I N 0.234 120.802 120.570 -0.003 0.000 2.934 402 I HA 0.842 4.998 4.170 -0.023 0.000 0.306 402 I C -1.011 175.104 176.117 -0.003 0.000 1.110 402 I CA -0.815 60.479 61.300 -0.009 0.000 1.019 402 I CB 1.962 39.964 38.000 0.003 0.000 1.227 402 I HN 0.786 nan 8.210 nan 0.000 0.434 403 M N 4.267 123.861 119.600 -0.010 0.000 2.667 403 M HA 0.685 5.151 4.480 -0.023 0.000 0.286 403 M C -2.270 174.036 176.300 0.010 0.000 1.270 403 M CA -0.752 54.546 55.300 -0.002 0.000 0.826 403 M CB 3.018 35.594 32.600 -0.039 0.000 1.743 403 M HN 0.694 nan 8.290 nan 0.000 0.460 404 L N 0.795 122.034 121.223 0.026 0.000 2.455 404 L HA 0.495 4.821 4.340 -0.023 0.000 0.264 404 L C -0.557 176.341 176.870 0.046 0.000 0.968 404 L CA -0.310 54.551 54.840 0.035 0.000 0.827 404 L CB 2.490 44.575 42.059 0.043 0.000 1.317 404 L HN 0.819 nan 8.230 nan 0.000 0.407 405 S N 0.704 116.430 115.700 0.044 0.000 3.128 405 S HA 0.170 4.626 4.470 -0.023 0.000 0.171 405 S C 1.525 176.157 174.600 0.052 0.000 0.707 405 S CA 0.459 58.691 58.200 0.054 0.000 0.851 405 S CB -0.184 63.045 63.200 0.048 0.000 0.872 405 S HN 0.855 nan 8.310 nan 0.000 0.724 406 G N 1.571 110.397 108.800 0.043 0.000 2.442 406 G HA2 -0.198 3.748 3.960 -0.023 0.000 0.219 406 G HA3 -0.198 3.748 3.960 -0.023 0.000 0.219 406 G C 1.027 175.953 174.900 0.044 0.000 1.141 406 G CA 1.203 46.325 45.100 0.036 0.000 0.763 406 G HN 0.529 nan 8.290 nan 0.000 0.554 407 E N 0.143 120.373 120.200 0.051 0.000 2.187 407 E HA -0.129 4.207 4.350 -0.023 0.000 0.199 407 E C 2.611 179.251 176.600 0.066 0.000 1.004 407 E CA 1.899 58.337 56.400 0.064 0.000 0.813 407 E CB -0.272 29.464 29.700 0.061 0.000 0.736 407 E HN 0.651 nan 8.360 nan 0.000 0.468 408 T N -3.581 111.007 114.554 0.056 0.000 2.987 408 T HA 0.416 4.752 4.350 -0.023 0.000 0.248 408 T C 1.962 176.690 174.700 0.047 0.000 0.997 408 T CA 0.165 62.297 62.100 0.054 0.000 1.013 408 T CB -0.010 68.891 68.868 0.055 0.000 1.077 408 T HN 0.141 nan 8.240 nan 0.000 0.483 409 A N 2.824 125.674 122.820 0.050 0.000 1.898 409 A HA 0.074 4.380 4.320 -0.023 0.000 0.216 409 A C 2.099 179.700 177.584 0.028 0.000 1.181 409 A CA 1.470 53.536 52.037 0.049 0.000 0.620 409 A CB -0.272 18.763 19.000 0.058 0.000 0.819 409 A HN 0.630 nan 8.150 nan 0.000 0.442 410 K N -1.495 118.915 120.400 0.017 0.000 2.511 410 K HA 0.276 4.582 4.320 -0.023 0.000 0.209 410 K C 1.062 177.659 176.600 -0.005 0.000 1.301 410 K CA 0.323 56.610 56.287 -0.000 0.000 0.967 410 K CB 0.117 32.608 32.500 -0.014 0.000 1.109 410 K HN 0.291 nan 8.250 nan 0.000 0.561 411 G N 1.308 110.115 108.800 0.012 0.000 2.699 411 G HA2 -0.049 3.897 3.960 -0.023 0.000 0.246 411 G HA3 -0.049 3.897 3.960 -0.023 0.000 0.246 411 G C 0.126 175.002 174.900 -0.041 0.000 1.219 411 G CA -0.405 44.704 45.100 0.015 0.000 0.866 411 G HN 0.091 nan 8.290 nan 0.000 0.572 412 N N -0.719 117.920 118.700 -0.101 0.000 2.461 412 N HA 0.029 4.755 4.740 -0.023 0.000 0.188 412 N C -0.240 174.842 175.510 -0.713 0.000 1.134 412 N CA 0.501 53.328 53.050 -0.371 0.000 0.878 412 N CB 0.107 38.327 38.487 -0.445 0.000 0.972 412 N HN 0.413 nan 8.380 nan 0.000 0.456 413 F N 0.054 120.012 119.950 0.013 0.000 2.566 413 F HA 0.303 4.815 4.527 -0.024 0.000 0.347 413 F C -1.608 174.202 175.800 0.016 0.000 1.515 413 F CA -1.529 56.480 58.000 0.014 0.000 1.103 413 F CB 1.697 40.705 39.000 0.014 0.000 1.385 413 F HN -0.117 nan 8.300 nan 0.000 0.560 414 P HA -0.131 nan 4.420 nan 0.000 0.214 414 P C 1.707 179.063 177.300 0.093 0.000 1.162 414 P CA 1.376 64.527 63.100 0.085 0.000 0.874 414 P CB 0.362 32.088 31.700 0.043 0.000 0.784 415 V N 0.488 120.456 119.914 0.089 0.000 2.358 415 V HA -0.190 3.916 4.120 -0.023 0.000 0.246 415 V C 2.508 178.657 176.094 0.091 0.000 1.047 415 V CA 2.015 64.361 62.300 0.076 0.000 1.035 415 V CB -1.666 30.196 31.823 0.065 0.000 0.658 415 V HN 0.037 nan 8.190 nan 0.000 0.452 416 E N 1.011 121.295 120.200 0.140 0.000 2.118 416 E HA -0.155 4.181 4.350 -0.023 0.000 0.195 416 E C 2.261 178.909 176.600 0.080 0.000 0.992 416 E CA 1.503 57.972 56.400 0.115 0.000 0.804 416 E CB -0.650 29.135 29.700 0.143 0.000 0.741 416 E HN 0.596 nan 8.360 nan 0.000 0.458 417 A N 0.388 123.270 122.820 0.102 0.000 1.877 417 A HA -0.162 4.144 4.320 -0.023 0.000 0.216 417 A C 2.483 180.105 177.584 0.064 0.000 1.186 417 A CA 1.479 53.561 52.037 0.075 0.000 0.620 417 A CB -0.779 18.273 19.000 0.088 0.000 0.822 417 A HN 0.155 nan 8.150 nan 0.000 0.443 418 V N 0.166 120.118 119.914 0.064 0.000 2.295 418 V HA -0.299 3.807 4.120 -0.023 0.000 0.246 418 V C 2.456 178.594 176.094 0.072 0.000 1.049 418 V CA 2.402 64.736 62.300 0.056 0.000 1.024 418 V CB -0.745 31.100 31.823 0.037 0.000 0.648 418 V HN 0.553 nan 8.190 nan 0.000 0.447 419 K N -0.766 119.673 120.400 0.066 0.000 2.059 419 K HA -0.317 3.989 4.320 -0.023 0.000 0.212 419 K C 2.163 178.836 176.600 0.121 0.000 1.050 419 K CA 2.396 58.736 56.287 0.087 0.000 0.927 419 K CB -0.347 32.192 32.500 0.064 0.000 0.714 419 K HN 0.338 nan 8.250 nan 0.000 0.447 420 M N 1.372 121.018 119.600 0.076 0.000 2.086 420 M HA -0.208 4.258 4.480 -0.023 0.000 0.261 420 M C 2.004 178.340 176.300 0.060 0.000 1.067 420 M CA 1.689 57.022 55.300 0.054 0.000 1.116 420 M CB -0.097 32.518 32.600 0.025 0.000 1.348 420 M HN 0.083 nan 8.290 nan 0.000 0.407 421 Q N -1.230 118.609 119.800 0.066 0.000 2.077 421 Q HA -0.295 4.031 4.340 -0.023 0.000 0.206 421 Q C 2.135 178.184 176.000 0.081 0.000 0.989 421 Q CA 2.248 58.087 55.803 0.060 0.000 0.853 421 Q CB -0.671 28.101 28.738 0.058 0.000 0.907 421 Q HN 0.738 nan 8.270 nan 0.000 0.418 422 H N 0.442 119.527 119.070 0.025 0.000 2.265 422 H HA -0.154 4.388 4.556 -0.023 0.000 0.295 422 H C 1.893 177.243 175.328 0.036 0.000 1.084 422 H CA 2.331 58.399 56.048 0.034 0.000 1.261 422 H CB -0.361 29.422 29.762 0.034 0.000 1.360 422 H HN 0.249 nan 8.280 nan 0.000 0.487 423 A N 0.867 123.667 122.820 -0.033 0.000 1.892 423 A HA -0.165 4.141 4.320 -0.023 0.000 0.218 423 A C 2.702 180.230 177.584 -0.093 0.000 1.188 423 A CA 2.024 54.004 52.037 -0.095 0.000 0.631 423 A CB -0.982 18.029 19.000 0.019 0.000 0.822 423 A HN 0.572 nan 8.150 nan 0.000 0.447 424 I N -0.443 120.102 120.570 -0.041 0.000 2.252 424 I HA -0.254 3.902 4.170 -0.023 0.000 0.245 424 I C 2.949 179.044 176.117 -0.035 0.000 1.102 424 I CA 1.067 62.350 61.300 -0.029 0.000 1.385 424 I CB -0.508 37.487 38.000 -0.008 0.000 1.064 424 I HN 0.363 nan 8.210 nan 0.000 0.414 425 A N 0.917 123.711 122.820 -0.043 0.000 1.933 425 A HA -0.172 4.134 4.320 -0.023 0.000 0.218 425 A C 2.430 179.991 177.584 -0.038 0.000 1.175 425 A CA 1.221 53.244 52.037 -0.024 0.000 0.628 425 A CB -0.513 18.486 19.000 -0.003 0.000 0.814 425 A HN 0.291 nan 8.150 nan 0.000 0.444 426 R N -0.360 120.072 120.500 -0.114 0.000 2.091 426 R HA -0.121 4.205 4.340 -0.023 0.000 0.238 426 R C 1.960 178.244 176.300 -0.026 0.000 1.136 426 R CA 1.449 57.495 56.100 -0.089 0.000 0.959 426 R CB -0.316 29.876 30.300 -0.179 0.000 0.856 426 R HN 0.586 nan 8.270 nan 0.000 0.437 427 E N 0.455 120.637 120.200 -0.029 0.000 2.047 427 E HA -0.110 4.225 4.350 -0.023 0.000 0.191 427 E C 2.011 178.624 176.600 0.023 0.000 0.987 427 E CA 1.149 57.547 56.400 -0.002 0.000 0.799 427 E CB -0.187 29.507 29.700 -0.010 0.000 0.752 427 E HN 0.287 nan 8.360 nan 0.000 0.449 428 A N 1.475 124.308 122.820 0.021 0.000 1.933 428 A HA -0.217 4.089 4.320 -0.023 0.000 0.218 428 A C 2.044 179.666 177.584 0.063 0.000 1.175 428 A CA 1.602 53.664 52.037 0.041 0.000 0.628 428 A CB -0.502 18.517 19.000 0.032 0.000 0.814 428 A HN 0.191 nan 8.150 nan 0.000 0.444 429 E N -0.382 119.856 120.200 0.063 0.000 2.118 429 E HA -0.147 4.189 4.350 -0.023 0.000 0.195 429 E C 2.127 178.823 176.600 0.161 0.000 0.992 429 E CA 1.188 57.649 56.400 0.101 0.000 0.804 429 E CB -0.241 29.516 29.700 0.096 0.000 0.741 429 E HN 0.636 nan 8.360 nan 0.000 0.458 430 A N 0.494 123.394 122.820 0.133 0.000 2.067 430 A HA 0.123 4.429 4.320 -0.023 0.000 0.217 430 A C 2.142 179.834 177.584 0.180 0.000 1.156 430 A CA 1.069 53.205 52.037 0.164 0.000 0.683 430 A CB -0.125 18.936 19.000 0.101 0.000 0.808 430 A HN 0.264 nan 8.150 nan 0.000 0.455 431 A N -0.535 122.369 122.820 0.140 0.000 2.208 431 A HA 0.356 4.662 4.320 -0.023 0.000 0.209 431 A C 0.824 178.562 177.584 0.256 0.000 1.161 431 A CA 0.134 52.272 52.037 0.168 0.000 0.782 431 A CB -0.413 18.652 19.000 0.107 0.000 0.816 431 A HN 0.212 nan 8.150 nan 0.000 0.477 432 V N 1.246 121.238 119.914 0.130 0.000 2.458 432 V HA -0.100 4.006 4.120 -0.023 0.000 0.287 432 V C 0.543 176.602 176.094 -0.060 0.000 1.009 432 V CA -0.014 62.258 62.300 -0.046 0.000 1.091 432 V CB -0.484 31.148 31.823 -0.318 0.000 0.960 432 V HN 0.499 nan 8.190 nan 0.000 0.476 433 Y N 6.901 127.066 120.300 -0.225 0.000 2.641 433 Y HA -0.014 4.520 4.550 -0.026 0.000 0.338 433 Y C 1.812 177.632 175.900 -0.133 0.000 1.203 433 Y CA -0.235 57.688 58.100 -0.296 0.000 1.954 433 Y CB -1.069 37.085 38.460 -0.510 0.000 1.960 433 Y HN 0.719 nan 8.280 nan 0.000 0.417 434 H N 1.574 120.708 119.070 0.105 0.000 2.394 434 H HA -0.278 4.267 4.556 -0.018 0.000 0.297 434 H C 2.340 177.545 175.328 -0.206 0.000 1.113 434 H CA 1.918 57.973 56.048 0.012 0.000 1.277 434 H CB 0.112 29.959 29.762 0.143 0.000 1.370 434 H HN 0.523 nan 8.280 nan 0.000 0.506 435 R N 1.109 121.467 120.500 -0.237 0.000 2.097 435 R HA -0.217 4.109 4.340 -0.023 0.000 0.236 435 R C 2.445 178.434 176.300 -0.517 0.000 1.135 435 R CA 2.201 58.051 56.100 -0.415 0.000 0.934 435 R CB -0.239 29.818 30.300 -0.406 0.000 0.846 435 R HN 0.388 nan 8.270 nan 0.000 0.431 436 Q N -0.008 119.247 119.800 -0.908 0.000 2.119 436 Q HA -0.155 4.171 4.340 -0.023 0.000 0.201 436 Q C 2.174 178.031 176.000 -0.238 0.000 0.972 436 Q CA 1.367 56.872 55.803 -0.496 0.000 0.847 436 Q CB -0.033 28.484 28.738 -0.368 0.000 0.903 436 Q HN 0.377 nan 8.270 nan 0.000 0.433 437 L N -0.041 121.073 121.223 -0.182 0.000 2.005 437 L HA -0.102 4.224 4.340 -0.023 0.000 0.207 437 L C 2.035 178.956 176.870 0.084 0.000 1.072 437 L CA 1.719 56.538 54.840 -0.036 0.000 0.744 437 L CB -0.960 41.088 42.059 -0.019 0.000 0.895 437 L HN 0.301 nan 8.230 nan 0.000 0.433 438 F N 0.910 120.814 119.950 -0.077 0.000 2.134 438 F HA -0.181 4.324 4.527 -0.036 0.000 0.299 438 F C 2.387 178.147 175.800 -0.067 0.000 1.097 438 F CA 1.947 59.925 58.000 -0.036 0.000 1.264 438 F CB -0.580 38.315 39.000 -0.174 0.000 1.001 438 F HN 0.301 nan 8.300 nan 0.000 0.479 439 E N -0.012 120.061 120.200 -0.211 0.000 2.070 439 E HA -0.256 4.080 4.350 -0.023 0.000 0.197 439 E C 2.188 178.655 176.600 -0.223 0.000 1.004 439 E CA 1.825 58.033 56.400 -0.319 0.000 0.805 439 E CB -0.229 29.334 29.700 -0.228 0.000 0.744 439 E HN 0.578 nan 8.360 nan 0.000 0.451 440 E N 0.368 120.494 120.200 -0.124 0.000 2.072 440 E HA -0.162 4.174 4.350 -0.023 0.000 0.191 440 E C 2.327 178.907 176.600 -0.034 0.000 0.985 440 E CA 0.612 56.965 56.400 -0.077 0.000 0.801 440 E CB -0.054 29.608 29.700 -0.064 0.000 0.750 440 E HN 0.204 nan 8.360 nan 0.000 0.452 441 L N 0.729 121.968 121.223 0.027 0.000 1.956 441 L HA -0.259 4.067 4.340 -0.023 0.000 0.216 441 L C 2.642 179.573 176.870 0.103 0.000 1.073 441 L CA 1.497 56.404 54.840 0.112 0.000 0.762 441 L CB -0.637 41.578 42.059 0.259 0.000 0.889 441 L HN 0.076 nan 8.230 nan 0.000 0.433 442 R N -0.280 120.206 120.500 -0.025 0.000 2.140 442 R HA -0.243 4.083 4.340 -0.023 0.000 0.250 442 R C 2.421 178.681 176.300 -0.067 0.000 1.150 442 R CA 1.818 57.845 56.100 -0.122 0.000 0.966 442 R CB -0.483 29.545 30.300 -0.453 0.000 0.869 442 R HN 0.346 nan 8.270 nan 0.000 0.445 443 R N -0.296 120.149 120.500 -0.091 0.000 2.236 443 R HA 0.012 4.338 4.340 -0.023 0.000 0.208 443 R C 1.733 178.014 176.300 -0.032 0.000 1.036 443 R CA 0.942 56.998 56.100 -0.074 0.000 1.001 443 R CB 0.196 30.442 30.300 -0.090 0.000 0.896 443 R HN 0.222 nan 8.270 nan 0.000 0.464 444 A N 0.181 122.996 122.820 -0.009 0.000 2.055 444 A HA 0.388 4.694 4.320 -0.023 0.000 0.205 444 A C 0.791 178.389 177.584 0.024 0.000 1.235 444 A CA 0.261 52.300 52.037 0.003 0.000 0.822 444 A CB 0.140 19.140 19.000 -0.001 0.000 0.903 444 A HN 0.282 nan 8.150 nan 0.000 0.473 445 A N 2.294 125.148 122.820 0.056 0.000 2.546 445 A HA 0.474 4.780 4.320 -0.023 0.000 0.243 445 A C -1.959 175.663 177.584 0.063 0.000 1.063 445 A CA -0.675 51.410 52.037 0.081 0.000 0.757 445 A CB -0.514 18.591 19.000 0.176 0.000 0.991 445 A HN 0.377 nan 8.150 nan 0.000 0.503 446 P HA 0.275 nan 4.420 nan 0.000 0.274 446 P C 0.139 177.466 177.300 0.044 0.000 1.237 446 P CA -0.420 62.701 63.100 0.034 0.000 0.793 446 P CB 0.503 32.219 31.700 0.026 0.000 0.977 447 L N 0.419 121.660 121.223 0.029 0.000 2.456 447 L HA 0.083 4.409 4.340 -0.023 0.000 0.291 447 L C 1.172 178.066 176.870 0.040 0.000 1.299 447 L CA 1.042 55.900 54.840 0.030 0.000 0.822 447 L CB -0.493 41.577 42.059 0.017 0.000 1.070 447 L HN 0.588 nan 8.230 nan 0.000 0.576 448 S N -0.778 114.946 115.700 0.041 0.000 2.578 448 S HA 0.438 4.894 4.470 -0.023 0.000 0.272 448 S C -0.333 174.292 174.600 0.040 0.000 1.145 448 S CA -0.798 57.429 58.200 0.045 0.000 0.835 448 S CB 1.738 64.978 63.200 0.067 0.000 1.104 448 S HN 0.660 nan 8.310 nan 0.000 0.458 449 R N 0.424 120.947 120.500 0.037 0.000 2.541 449 R HA 0.215 4.541 4.340 -0.023 0.000 0.332 449 R C -0.948 175.375 176.300 0.040 0.000 0.951 449 R CA -0.160 55.960 56.100 0.034 0.000 1.136 449 R CB 0.329 30.644 30.300 0.025 0.000 1.449 449 R HN 0.667 nan 8.270 nan 0.000 0.531 450 D N 1.080 121.506 120.400 0.045 0.000 2.338 450 D HA 0.071 4.697 4.640 -0.023 0.000 0.255 450 D C -1.716 174.622 176.300 0.064 0.000 1.237 450 D CA -2.131 51.897 54.000 0.047 0.000 0.883 450 D CB 1.676 42.500 40.800 0.041 0.000 1.087 450 D HN -0.091 nan 8.370 nan 0.000 0.485 451 P HA -0.146 nan 4.420 nan 0.000 0.217 451 P C 1.137 178.497 177.300 0.099 0.000 1.148 451 P CA 1.247 64.403 63.100 0.094 0.000 0.828 451 P CB 0.247 32.026 31.700 0.131 0.000 0.783 452 T N -0.882 113.727 114.554 0.090 0.000 2.737 452 T HA -0.142 4.194 4.350 -0.023 0.000 0.265 452 T C 1.658 176.417 174.700 0.099 0.000 1.038 452 T CA 1.151 63.304 62.100 0.089 0.000 1.144 452 T CB -0.592 68.314 68.868 0.064 0.000 0.866 452 T HN 0.280 nan 8.240 nan 0.000 0.434 453 E N 0.426 120.686 120.200 0.100 0.000 2.077 453 E HA -0.106 4.230 4.350 -0.023 0.000 0.193 453 E C 2.413 179.099 176.600 0.143 0.000 0.989 453 E CA 0.970 57.456 56.400 0.144 0.000 0.800 453 E CB -0.227 29.559 29.700 0.143 0.000 0.746 453 E HN 0.253 nan 8.360 nan 0.000 0.452 454 V N 1.247 121.220 119.914 0.099 0.000 2.282 454 V HA -0.308 3.798 4.120 -0.023 0.000 0.249 454 V C 2.393 178.528 176.094 0.069 0.000 1.057 454 V CA 2.336 64.679 62.300 0.072 0.000 1.032 454 V CB -0.962 30.896 31.823 0.058 0.000 0.645 454 V HN 0.342 nan 8.190 nan 0.000 0.447 455 T N 0.335 114.937 114.554 0.081 0.000 2.708 455 T HA -0.178 4.158 4.350 -0.023 0.000 0.266 455 T C 2.090 176.835 174.700 0.075 0.000 1.037 455 T CA 1.636 63.781 62.100 0.075 0.000 1.146 455 T CB -0.570 68.351 68.868 0.087 0.000 0.865 455 T HN 0.588 nan 8.240 nan 0.000 0.435 456 A N 1.486 124.368 122.820 0.105 0.000 1.859 456 A HA -0.116 4.190 4.320 -0.023 0.000 0.217 456 A C 2.335 179.979 177.584 0.100 0.000 1.198 456 A CA 1.671 53.789 52.037 0.134 0.000 0.629 456 A CB -1.032 18.099 19.000 0.218 0.000 0.830 456 A HN 0.518 nan 8.150 nan 0.000 0.446 457 I N -0.676 119.917 120.570 0.039 0.000 2.361 457 I HA -0.179 3.977 4.170 -0.023 0.000 0.251 457 I C 2.376 178.476 176.117 -0.028 0.000 1.133 457 I CA 1.353 62.554 61.300 -0.165 0.000 1.413 457 I CB -0.520 37.238 38.000 -0.402 0.000 1.073 457 I HN 0.397 nan 8.210 nan 0.000 0.424 458 G N 0.257 109.062 108.800 0.009 0.000 2.421 458 G HA2 -0.287 3.659 3.960 -0.023 0.000 0.216 458 G HA3 -0.287 3.659 3.960 -0.023 0.000 0.216 458 G C 1.761 176.677 174.900 0.028 0.000 1.171 458 G CA 0.760 45.876 45.100 0.028 0.000 0.775 458 G HN 0.538 nan 8.290 nan 0.000 0.543 459 A N -0.003 122.829 122.820 0.021 0.000 1.902 459 A HA 0.084 4.390 4.320 -0.023 0.000 0.217 459 A C 2.573 180.139 177.584 -0.031 0.000 1.181 459 A CA 1.799 53.837 52.037 0.003 0.000 0.623 459 A CB -0.586 18.421 19.000 0.012 0.000 0.818 459 A HN 0.267 nan 8.150 nan 0.000 0.443 460 V N -0.123 119.771 119.914 -0.032 0.000 2.515 460 V HA -0.195 3.911 4.120 -0.023 0.000 0.250 460 V C 2.537 178.587 176.094 -0.074 0.000 1.058 460 V CA 2.311 64.539 62.300 -0.120 0.000 1.064 460 V CB -0.485 31.267 31.823 -0.120 0.000 0.675 460 V HN 0.745 nan 8.190 nan 0.000 0.461 461 E N 0.983 121.223 120.200 0.067 0.000 2.028 461 E HA -0.140 4.196 4.350 -0.023 0.000 0.191 461 E C 2.194 178.871 176.600 0.129 0.000 0.988 461 E CA 1.618 58.137 56.400 0.199 0.000 0.799 461 E CB -0.538 29.289 29.700 0.211 0.000 0.755 461 E HN 0.447 nan 8.360 nan 0.000 0.447 462 A N 1.135 123.989 122.820 0.057 0.000 1.903 462 A HA -0.212 4.094 4.320 -0.023 0.000 0.219 462 A C 2.492 180.073 177.584 -0.005 0.000 1.191 462 A CA 2.657 54.710 52.037 0.028 0.000 0.638 462 A CB -1.325 17.681 19.000 0.009 0.000 0.823 462 A HN 0.431 nan 8.150 nan 0.000 0.451 463 A N -1.287 121.488 122.820 -0.075 0.000 1.883 463 A HA -0.091 4.215 4.320 -0.023 0.000 0.217 463 A C 2.029 179.507 177.584 -0.177 0.000 1.186 463 A CA 1.634 53.567 52.037 -0.174 0.000 0.624 463 A CB -0.846 17.967 19.000 -0.312 0.000 0.822 463 A HN 0.523 nan 8.150 nan 0.000 0.444 464 F N -0.231 119.653 119.950 -0.110 0.000 2.216 464 F HA -0.145 4.364 4.527 -0.030 0.000 0.300 464 F C 2.306 178.081 175.800 -0.041 0.000 1.085 464 F CA 1.711 59.655 58.000 -0.094 0.000 1.326 464 F CB -0.028 38.911 39.000 -0.102 0.000 1.027 464 F HN 0.157 nan 8.300 nan 0.000 0.497 465 K N 0.626 121.124 120.400 0.163 0.000 2.097 465 K HA -0.159 4.147 4.320 -0.023 0.000 0.206 465 K C 1.439 178.075 176.600 0.060 0.000 1.049 465 K CA 1.626 57.975 56.287 0.103 0.000 0.933 465 K CB -0.361 32.185 32.500 0.077 0.000 0.717 465 K HN 0.413 nan 8.250 nan 0.000 0.442 466 C N -1.760 117.557 119.300 0.029 0.000 2.760 466 C HA 0.456 4.902 4.460 -0.023 0.000 0.293 466 C C 0.454 175.440 174.990 -0.008 0.000 1.383 466 C CA -1.168 57.855 59.018 0.010 0.000 1.771 466 C CB -1.967 25.772 27.740 -0.001 0.000 2.353 466 C HN 0.433 nan 8.230 nan 0.000 0.578 467 C N 2.210 121.506 119.300 -0.006 0.000 3.744 467 C HA -0.019 4.427 4.460 -0.023 0.000 0.288 467 C C 1.549 176.499 174.990 -0.066 0.000 1.423 467 C CA 0.659 59.656 59.018 -0.035 0.000 2.060 467 C CB -3.232 24.504 27.740 -0.007 0.000 1.337 467 C HN 1.097 nan 8.230 nan 0.000 0.640 468 A N 0.174 122.939 122.820 -0.092 0.000 2.555 468 A HA 0.459 4.765 4.320 -0.023 0.000 0.233 468 A C 1.325 178.845 177.584 -0.107 0.000 1.060 468 A CA 0.813 52.796 52.037 -0.091 0.000 0.759 468 A CB 0.290 19.228 19.000 -0.104 0.000 0.995 468 A HN 1.691 nan 8.150 nan 0.000 0.506 469 A N 1.423 124.197 122.820 -0.078 0.000 2.021 469 A HA 0.518 4.824 4.320 -0.023 0.000 0.216 469 A C 1.112 178.635 177.584 -0.102 0.000 1.163 469 A CA 1.602 53.593 52.037 -0.075 0.000 0.676 469 A CB -0.296 18.682 19.000 -0.037 0.000 0.818 469 A HN 2.342 nan 8.150 nan 0.000 0.453 470 A N -1.190 121.574 122.820 -0.095 0.000 2.612 470 A HA 0.642 4.948 4.320 -0.023 0.000 0.293 470 A C -1.222 176.312 177.584 -0.083 0.000 1.075 470 A CA -0.539 51.437 52.037 -0.101 0.000 0.680 470 A CB 0.543 19.493 19.000 -0.083 0.000 1.279 470 A HN 0.205 nan 8.150 nan 0.000 0.411 471 I N 1.434 121.958 120.570 -0.077 0.000 2.336 471 I HA 0.402 4.558 4.170 -0.023 0.000 0.292 471 I C -0.703 175.403 176.117 -0.020 0.000 0.991 471 I CA -0.227 61.043 61.300 -0.050 0.000 1.227 471 I CB 1.418 39.385 38.000 -0.054 0.000 1.366 471 I HN 0.455 nan 8.210 nan 0.000 0.466 472 I N 7.206 127.771 120.570 -0.008 0.000 2.330 472 I HA 0.334 4.490 4.170 -0.023 0.000 0.289 472 I C -0.519 175.605 176.117 0.012 0.000 1.001 472 I CA -0.665 60.640 61.300 0.010 0.000 1.193 472 I CB 1.366 39.370 38.000 0.007 0.000 1.345 472 I HN 0.240 nan 8.210 nan 0.000 0.461 473 V N 6.213 126.141 119.914 0.023 0.000 2.628 473 V HA 0.464 4.570 4.120 -0.023 0.000 0.306 473 V C -0.272 175.837 176.094 0.025 0.000 1.045 473 V CA -0.968 61.347 62.300 0.024 0.000 0.905 473 V CB 1.746 33.587 31.823 0.030 0.000 0.997 473 V HN 0.332 nan 8.190 nan 0.000 0.436 474 L N 3.187 124.420 121.223 0.016 0.000 2.305 474 L HA 0.715 5.041 4.340 -0.023 0.000 0.281 474 L C 0.390 177.280 176.870 0.034 0.000 1.085 474 L CA 0.859 55.706 54.840 0.012 0.000 0.813 474 L CB 1.312 43.361 42.059 -0.016 0.000 1.157 474 L HN 0.984 nan 8.230 nan 0.000 0.436 475 T N 0.650 115.226 114.554 0.037 0.000 2.923 475 T HA 0.448 4.784 4.350 -0.023 0.000 0.311 475 T C 0.513 175.238 174.700 0.041 0.000 1.183 475 T CA -0.282 61.842 62.100 0.040 0.000 1.020 475 T CB 1.315 70.202 68.868 0.032 0.000 1.165 475 T HN 0.628 nan 8.240 nan 0.000 0.482 476 T N 1.606 116.183 114.554 0.039 0.000 3.000 476 T HA 0.123 4.459 4.350 -0.023 0.000 0.248 476 T C 1.655 176.370 174.700 0.025 0.000 1.034 476 T CA 0.938 63.060 62.100 0.037 0.000 1.060 476 T CB 0.135 69.028 68.868 0.040 0.000 0.983 476 T HN 0.813 nan 8.240 nan 0.000 0.482 477 T N -1.867 112.697 114.554 0.017 0.000 3.043 477 T HA 0.500 4.836 4.350 -0.023 0.000 0.272 477 T C 1.752 176.456 174.700 0.007 0.000 0.990 477 T CA 0.750 62.856 62.100 0.010 0.000 0.897 477 T CB 0.460 69.328 68.868 0.001 0.000 1.111 477 T HN 0.402 nan 8.240 nan 0.000 0.529 478 G N 2.207 111.013 108.800 0.010 0.000 2.253 478 G HA2 -0.381 3.565 3.960 -0.023 0.000 0.251 478 G HA3 -0.381 3.565 3.960 -0.023 0.000 0.251 478 G C 0.990 175.892 174.900 0.003 0.000 0.998 478 G CA 0.656 45.758 45.100 0.003 0.000 0.621 478 G HN 0.648 nan 8.290 nan 0.000 0.524 479 R N 1.039 121.541 120.500 0.003 0.000 2.094 479 R HA -0.090 4.236 4.340 -0.023 0.000 0.239 479 R C 2.746 179.053 176.300 0.011 0.000 1.137 479 R CA 2.596 58.698 56.100 0.002 0.000 0.943 479 R CB -0.501 29.797 30.300 -0.005 0.000 0.850 479 R HN 0.436 nan 8.270 nan 0.000 0.433 480 S N 0.194 115.906 115.700 0.020 0.000 2.370 480 S HA -0.181 4.275 4.470 -0.023 0.000 0.226 480 S C 1.969 176.587 174.600 0.030 0.000 1.033 480 S CA 1.228 59.449 58.200 0.034 0.000 1.011 480 S CB -0.295 62.931 63.200 0.042 0.000 0.852 480 S HN 0.593 nan 8.310 nan 0.000 0.457 481 A N 1.255 124.086 122.820 0.019 0.000 1.898 481 A HA -0.186 4.120 4.320 -0.023 0.000 0.216 481 A C 2.118 179.703 177.584 0.002 0.000 1.181 481 A CA 1.728 53.771 52.037 0.009 0.000 0.620 481 A CB -0.776 18.223 19.000 -0.002 0.000 0.819 481 A HN 0.558 nan 8.150 nan 0.000 0.442 482 Q N -0.271 119.527 119.800 -0.004 0.000 2.135 482 Q HA -0.163 4.163 4.340 -0.023 0.000 0.204 482 Q C 1.914 177.905 176.000 -0.015 0.000 0.981 482 Q CA 1.713 57.507 55.803 -0.014 0.000 0.856 482 Q CB -0.276 28.453 28.738 -0.015 0.000 0.902 482 Q HN 0.699 nan 8.270 nan 0.000 0.425 483 L N 0.044 121.271 121.223 0.007 0.000 2.093 483 L HA -0.175 4.151 4.340 -0.023 0.000 0.208 483 L C 2.417 179.328 176.870 0.070 0.000 1.085 483 L CA 0.643 55.495 54.840 0.020 0.000 0.755 483 L CB -0.469 41.629 42.059 0.064 0.000 0.904 483 L HN 0.308 nan 8.230 nan 0.000 0.435 484 L N -0.061 121.215 121.223 0.088 0.000 1.989 484 L HA -0.260 4.066 4.340 -0.023 0.000 0.211 484 L C 2.970 179.890 176.870 0.082 0.000 1.071 484 L CA 1.911 56.819 54.840 0.113 0.000 0.749 484 L CB -0.723 41.370 42.059 0.056 0.000 0.890 484 L HN 0.390 nan 8.230 nan 0.000 0.431 485 S N -0.353 115.359 115.700 0.020 0.000 2.382 485 S HA -0.252 4.204 4.470 -0.023 0.000 0.228 485 S C 2.138 176.728 174.600 -0.016 0.000 1.027 485 S CA 0.909 59.109 58.200 0.001 0.000 0.991 485 S CB -0.458 62.725 63.200 -0.029 0.000 0.823 485 S HN 0.280 nan 8.310 nan 0.000 0.469 486 R N -0.074 120.373 120.500 -0.088 0.000 2.227 486 R HA -0.225 4.101 4.340 -0.023 0.000 0.259 486 R C 1.758 177.936 176.300 -0.202 0.000 1.139 486 R CA 2.506 58.472 56.100 -0.225 0.000 0.969 486 R CB -0.660 29.347 30.300 -0.488 0.000 0.903 486 R HN 0.707 nan 8.270 nan 0.000 0.452 487 Y N -0.818 119.546 120.300 0.106 0.000 2.511 487 Y HA 0.125 4.669 4.550 -0.011 0.000 0.279 487 Y C 0.467 176.458 175.900 0.151 0.000 1.157 487 Y CA -0.260 57.950 58.100 0.183 0.000 1.300 487 Y CB 0.514 39.118 38.460 0.240 0.000 1.052 487 Y HN -0.038 nan 8.280 nan 0.000 0.529 488 R N -1.270 119.344 120.500 0.190 0.000 3.157 488 R HA -0.108 4.218 4.340 -0.023 0.000 0.259 488 R C -3.034 173.373 176.300 0.178 0.000 1.018 488 R CA -0.148 56.060 56.100 0.181 0.000 0.678 488 R CB -2.549 27.888 30.300 0.229 0.000 1.225 488 R HN 0.286 nan 8.270 nan 0.000 0.408 489 P HA 0.069 nan 4.420 nan 0.000 0.271 489 P C 0.852 177.996 177.300 -0.260 0.000 1.244 489 P CA -0.201 62.714 63.100 -0.308 0.000 0.793 489 P CB 0.530 32.057 31.700 -0.288 0.000 0.984 490 R N 0.971 121.125 120.500 -0.578 0.000 2.175 490 R HA 0.257 4.583 4.340 -0.023 0.000 0.202 490 R C 0.593 176.729 176.300 -0.274 0.000 1.018 490 R CA 0.226 56.087 56.100 -0.399 0.000 1.029 490 R CB -0.331 29.619 30.300 -0.583 0.000 0.959 490 R HN 0.484 nan 8.270 nan 0.000 0.480 491 A N 1.531 124.134 122.820 -0.361 0.000 2.520 491 A HA 0.440 4.746 4.320 -0.023 0.000 0.235 491 A C 0.087 177.580 177.584 -0.153 0.000 1.065 491 A CA 0.257 52.148 52.037 -0.242 0.000 0.764 491 A CB 0.113 18.952 19.000 -0.269 0.000 1.002 491 A HN 0.560 nan 8.150 nan 0.000 0.502 492 A N 1.369 124.106 122.820 -0.137 0.000 2.371 492 A HA 0.506 4.812 4.320 -0.023 0.000 0.257 492 A C 0.008 177.584 177.584 -0.013 0.000 1.089 492 A CA -0.315 51.693 52.037 -0.049 0.000 0.794 492 A CB 0.158 18.929 19.000 -0.381 0.000 1.029 492 A HN 1.132 nan 8.150 nan 0.000 0.488 493 V N 4.162 124.132 119.914 0.093 0.000 2.320 493 V HA 0.182 4.287 4.120 -0.023 0.000 0.265 493 V C -0.032 176.132 176.094 0.117 0.000 1.048 493 V CA 0.182 62.513 62.300 0.052 0.000 0.865 493 V CB 0.077 31.906 31.823 0.010 0.000 1.043 493 V HN 0.644 nan 8.190 nan 0.000 0.474 494 I N 4.698 125.313 120.570 0.074 0.000 2.301 494 I HA 0.519 4.675 4.170 -0.023 0.000 0.292 494 I C 0.637 176.811 176.117 0.095 0.000 1.046 494 I CA 0.058 61.426 61.300 0.114 0.000 1.282 494 I CB 1.210 39.264 38.000 0.090 0.000 1.409 494 I HN 0.636 nan 8.210 nan 0.000 0.484 495 A N 7.108 129.993 122.820 0.109 0.000 2.258 495 A HA 0.667 4.973 4.320 -0.023 0.000 0.316 495 A C -0.527 177.123 177.584 0.110 0.000 1.279 495 A CA -0.460 51.625 52.037 0.079 0.000 0.876 495 A CB 0.788 19.815 19.000 0.044 0.000 1.170 495 A HN 0.448 nan 8.150 nan 0.000 0.520 496 V N 2.609 122.583 119.914 0.101 0.000 2.370 496 V HA 0.691 4.797 4.120 -0.023 0.000 0.279 496 V C 0.435 176.582 176.094 0.088 0.000 1.029 496 V CA -0.038 62.342 62.300 0.135 0.000 0.870 496 V CB 1.343 33.233 31.823 0.112 0.000 0.984 496 V HN 0.982 nan 8.190 nan 0.000 0.451 497 T N 4.232 118.857 114.554 0.117 0.000 2.900 497 T HA 0.406 4.742 4.350 -0.023 0.000 0.303 497 T C 0.556 175.323 174.700 0.111 0.000 1.142 497 T CA -0.611 61.541 62.100 0.088 0.000 1.007 497 T CB 1.799 70.709 68.868 0.071 0.000 1.156 497 T HN 0.621 nan 8.240 nan 0.000 0.490 498 R N 1.116 121.671 120.500 0.093 0.000 2.297 498 R HA 0.165 4.490 4.340 -0.023 0.000 0.197 498 R C 0.671 177.003 176.300 0.054 0.000 0.943 498 R CA 0.070 56.222 56.100 0.086 0.000 1.038 498 R CB 0.252 30.603 30.300 0.086 0.000 0.957 498 R HN 0.452 nan 8.270 nan 0.000 0.484 499 S N 0.635 116.368 115.700 0.054 0.000 2.642 499 S HA 0.263 4.719 4.470 -0.023 0.000 0.309 499 S C 1.267 175.898 174.600 0.051 0.000 1.125 499 S CA -0.264 57.962 58.200 0.043 0.000 1.055 499 S CB 0.968 64.190 63.200 0.036 0.000 1.157 499 S HN 0.339 nan 8.310 nan 0.000 0.513 500 A N 4.395 127.245 122.820 0.051 0.000 1.909 500 A HA -0.301 4.005 4.320 -0.023 0.000 0.221 500 A C 2.086 179.713 177.584 0.071 0.000 1.223 500 A CA 2.487 54.567 52.037 0.072 0.000 0.658 500 A CB -1.207 17.831 19.000 0.064 0.000 0.831 500 A HN 0.857 nan 8.150 nan 0.000 0.462 501 Q N -0.912 118.918 119.800 0.050 0.000 2.084 501 Q HA -0.072 4.254 4.340 -0.023 0.000 0.202 501 Q C 2.179 178.199 176.000 0.033 0.000 0.978 501 Q CA 2.056 57.884 55.803 0.041 0.000 0.844 501 Q CB -0.439 28.317 28.738 0.029 0.000 0.898 501 Q HN 0.642 nan 8.270 nan 0.000 0.426 502 A N 0.726 123.564 122.820 0.030 0.000 1.883 502 A HA -0.186 4.120 4.320 -0.023 0.000 0.217 502 A C 2.346 179.933 177.584 0.005 0.000 1.186 502 A CA 1.961 54.009 52.037 0.018 0.000 0.624 502 A CB -1.348 17.666 19.000 0.023 0.000 0.822 502 A HN 0.592 nan 8.150 nan 0.000 0.444 503 A N -0.397 122.438 122.820 0.024 0.000 1.940 503 A HA -0.206 4.100 4.320 -0.023 0.000 0.219 503 A C 2.256 179.808 177.584 -0.054 0.000 1.176 503 A CA 1.672 53.711 52.037 0.003 0.000 0.631 503 A CB -0.485 18.563 19.000 0.080 0.000 0.814 503 A HN 0.585 nan 8.150 nan 0.000 0.446 504 R N -0.835 119.678 120.500 0.022 0.000 2.075 504 R HA -0.123 4.203 4.340 -0.023 0.000 0.232 504 R C 2.390 178.712 176.300 0.038 0.000 1.126 504 R CA 1.638 57.776 56.100 0.063 0.000 0.963 504 R CB -0.330 30.026 30.300 0.094 0.000 0.858 504 R HN 0.678 nan 8.270 nan 0.000 0.435 505 Q N 0.133 119.940 119.800 0.012 0.000 2.230 505 Q HA -0.047 4.279 4.340 -0.023 0.000 0.202 505 Q C 1.984 177.985 176.000 0.001 0.000 0.963 505 Q CA 0.722 56.536 55.803 0.019 0.000 0.866 505 Q CB 0.191 28.936 28.738 0.012 0.000 0.931 505 Q HN 0.122 nan 8.270 nan 0.000 0.452 506 V N 0.839 120.713 119.914 -0.066 0.000 2.867 506 V HA -0.227 3.879 4.120 -0.023 0.000 0.260 506 V C 1.745 177.775 176.094 -0.107 0.000 1.099 506 V CA 1.374 63.615 62.300 -0.098 0.000 1.122 506 V CB -0.618 31.132 31.823 -0.122 0.000 0.708 506 V HN 0.456 nan 8.190 nan 0.000 0.490 507 H N -0.896 118.163 119.070 -0.018 0.000 2.456 507 H HA -0.069 4.471 4.556 -0.026 0.000 0.296 507 H C 1.947 177.258 175.328 -0.027 0.000 1.079 507 H CA 1.026 57.051 56.048 -0.038 0.000 1.322 507 H CB -0.011 29.745 29.762 -0.009 0.000 1.388 507 H HN 0.263 nan 8.280 nan 0.000 0.538 508 L N 0.130 121.422 121.223 0.114 0.000 2.642 508 L HA -0.076 4.250 4.340 -0.023 0.000 0.236 508 L C 0.511 177.400 176.870 0.032 0.000 1.169 508 L CA 0.406 55.295 54.840 0.082 0.000 0.851 508 L CB -0.817 41.292 42.059 0.082 0.000 0.968 508 L HN 0.172 nan 8.230 nan 0.000 0.453 509 C N 0.175 119.474 119.300 -0.002 0.000 2.301 509 C HA 0.363 4.809 4.460 -0.023 0.000 0.323 509 C C 1.069 176.018 174.990 -0.069 0.000 1.265 509 C CA -1.493 57.506 59.018 -0.033 0.000 1.503 509 C CB 0.857 28.572 27.740 -0.041 0.000 2.195 509 C HN 0.321 nan 8.230 nan 0.000 0.477 510 R N 2.044 122.513 120.500 -0.052 0.000 2.481 510 R HA 0.261 4.587 4.340 -0.023 0.000 0.291 510 R C 1.279 177.503 176.300 -0.126 0.000 0.934 510 R CA 1.874 57.931 56.100 -0.071 0.000 1.116 510 R CB -0.098 30.189 30.300 -0.023 0.000 0.895 510 R HN 1.283 nan 8.270 nan 0.000 0.410 511 G N 2.490 111.145 108.800 -0.241 0.000 2.143 511 G HA2 -0.243 3.703 3.960 -0.023 0.000 0.248 511 G HA3 -0.243 3.703 3.960 -0.023 0.000 0.248 511 G C -0.308 174.317 174.900 -0.459 0.000 0.991 511 G CA 0.102 45.015 45.100 -0.312 0.000 0.689 511 G HN 0.522 nan 8.290 nan 0.000 0.522 512 V N 0.318 119.908 119.914 -0.540 0.000 2.435 512 V HA 0.739 4.845 4.120 -0.023 0.000 0.290 512 V C -0.252 175.509 176.094 -0.555 0.000 1.030 512 V CA -0.684 61.401 62.300 -0.359 0.000 0.881 512 V CB 1.359 33.076 31.823 -0.177 0.000 0.983 512 V HN 0.222 nan 8.190 nan 0.000 0.445 513 F N 6.351 126.275 119.950 -0.043 0.000 2.445 513 F HA 0.536 5.052 4.527 -0.019 0.000 0.348 513 F C -2.299 173.515 175.800 0.024 0.000 1.125 513 F CA -2.412 55.594 58.000 0.011 0.000 0.983 513 F CB 2.064 41.043 39.000 -0.035 0.000 1.198 513 F HN 0.309 nan 8.300 nan 0.000 0.436 514 P HA 0.394 nan 4.420 nan 0.000 0.288 514 P C -1.017 176.398 177.300 0.192 0.000 1.267 514 P CA -0.381 62.766 63.100 0.077 0.000 0.815 514 P CB 1.951 33.599 31.700 -0.086 0.000 0.989 515 L N 2.922 124.281 121.223 0.226 0.000 2.385 515 L HA 0.411 4.737 4.340 -0.023 0.000 0.273 515 L C -0.331 176.751 176.870 0.353 0.000 0.990 515 L CA -1.192 53.847 54.840 0.331 0.000 0.821 515 L CB 2.190 44.465 42.059 0.361 0.000 1.279 515 L HN 0.233 nan 8.230 nan 0.000 0.412 516 L N 3.812 125.250 121.223 0.359 0.000 2.257 516 L HA 0.348 4.674 4.340 -0.023 0.000 0.290 516 L C -0.869 176.083 176.870 0.136 0.000 1.044 516 L CA -0.034 54.938 54.840 0.219 0.000 0.810 516 L CB 0.696 42.840 42.059 0.142 0.000 1.193 516 L HN 0.339 nan 8.230 nan 0.000 0.425 517 Y N 4.985 125.222 120.300 -0.105 0.000 2.327 517 Y HA 0.376 4.912 4.550 -0.024 0.000 0.336 517 Y C 1.049 176.782 175.900 -0.280 0.000 1.035 517 Y CA -0.060 57.811 58.100 -0.382 0.000 1.165 517 Y CB 0.898 39.147 38.460 -0.351 0.000 1.181 517 Y HN 0.710 nan 8.280 nan 0.000 0.494 518 R N 2.013 121.989 120.500 -0.874 0.000 2.254 518 R HA 0.092 4.417 4.340 -0.023 0.000 0.193 518 R C -0.177 175.780 176.300 -0.572 0.000 0.929 518 R CA -0.057 55.710 56.100 -0.554 0.000 1.038 518 R CB 0.340 30.393 30.300 -0.411 0.000 1.009 518 R HN 0.580 nan 8.270 nan 0.000 0.512 519 E N 2.485 122.100 120.200 -0.976 0.000 2.404 519 E HA 0.115 4.451 4.350 -0.023 0.000 0.261 519 E C -2.227 174.254 176.600 -0.198 0.000 1.074 519 E CA -2.011 54.079 56.400 -0.517 0.000 0.917 519 E CB 0.087 29.510 29.700 -0.462 0.000 0.965 519 E HN -0.017 nan 8.360 nan 0.000 0.433 520 P HA 0.206 nan 4.420 nan 0.000 0.275 520 P C -2.424 174.893 177.300 0.028 0.000 1.227 520 P CA -1.245 61.837 63.100 -0.029 0.000 0.781 520 P CB -0.341 31.341 31.700 -0.030 0.000 0.906 521 P HA 0.032 nan 4.420 nan 0.000 0.266 521 P C 0.025 177.364 177.300 0.065 0.000 1.195 521 P CA 0.345 63.495 63.100 0.084 0.000 0.768 521 P CB 0.377 32.130 31.700 0.089 0.000 0.838 522 E N 1.206 121.445 120.200 0.066 0.000 2.374 522 E HA 0.135 4.471 4.350 -0.023 0.000 0.260 522 E C 1.288 177.924 176.600 0.059 0.000 1.101 522 E CA -0.217 56.213 56.400 0.049 0.000 0.907 522 E CB 0.630 30.349 29.700 0.032 0.000 1.014 522 E HN 0.401 nan 8.360 nan 0.000 0.427 523 A N 2.683 125.531 122.820 0.046 0.000 1.883 523 A HA -0.138 4.168 4.320 -0.023 0.000 0.217 523 A C 1.243 178.870 177.584 0.071 0.000 1.186 523 A CA 1.085 53.151 52.037 0.049 0.000 0.624 523 A CB -0.324 18.697 19.000 0.034 0.000 0.822 523 A HN 0.561 nan 8.150 nan 0.000 0.444 524 I N -1.344 119.266 120.570 0.067 0.000 2.301 524 I HA 0.063 4.219 4.170 -0.023 0.000 0.292 524 I C 0.843 177.030 176.117 0.118 0.000 1.046 524 I CA -0.545 60.808 61.300 0.088 0.000 1.282 524 I CB 1.147 39.179 38.000 0.053 0.000 1.409 524 I HN 0.600 nan 8.210 nan 0.000 0.484 525 W N 6.282 127.574 121.300 -0.013 0.000 2.321 525 W HA -0.337 4.308 4.660 -0.025 0.000 0.306 525 W C 2.210 178.718 176.519 -0.019 0.000 1.217 525 W CA 2.232 59.564 57.345 -0.022 0.000 1.257 525 W CB 0.004 29.443 29.460 -0.035 0.000 1.145 525 W HN 0.627 nan 8.180 nan 0.000 0.509 526 A N 0.316 123.100 122.820 -0.060 0.000 1.873 526 A HA -0.294 4.012 4.320 -0.023 0.000 0.218 526 A C 1.783 179.228 177.584 -0.231 0.000 1.193 526 A CA 2.398 54.302 52.037 -0.221 0.000 0.629 526 A CB -1.232 17.741 19.000 -0.045 0.000 0.826 526 A HN 0.341 nan 8.150 nan 0.000 0.447 527 D N -0.453 119.877 120.400 -0.116 0.000 2.123 527 D HA -0.163 4.463 4.640 -0.023 0.000 0.196 527 D C 1.582 177.802 176.300 -0.134 0.000 0.992 527 D CA 1.734 55.679 54.000 -0.093 0.000 0.833 527 D CB -0.604 40.176 40.800 -0.034 0.000 0.954 527 D HN 0.629 nan 8.370 nan 0.000 0.455 528 D N -0.232 120.071 120.400 -0.162 0.000 2.144 528 D HA -0.115 4.511 4.640 -0.023 0.000 0.199 528 D C 2.000 178.127 176.300 -0.288 0.000 0.984 528 D CA 0.639 54.540 54.000 -0.165 0.000 0.834 528 D CB 0.224 40.966 40.800 -0.096 0.000 0.955 528 D HN -0.054 nan 8.370 nan 0.000 0.465 529 V N 0.708 120.349 119.914 -0.455 0.000 2.295 529 V HA -0.216 3.890 4.120 -0.023 0.000 0.246 529 V C 1.877 177.803 176.094 -0.281 0.000 1.049 529 V CA 1.938 63.969 62.300 -0.449 0.000 1.024 529 V CB -0.543 30.899 31.823 -0.635 0.000 0.648 529 V HN 0.244 nan 8.190 nan 0.000 0.447 530 D N 0.033 120.299 120.400 -0.223 0.000 2.092 530 D HA -0.161 4.465 4.640 -0.023 0.000 0.193 530 D C 2.382 178.619 176.300 -0.104 0.000 0.994 530 D CA 1.325 55.243 54.000 -0.136 0.000 0.828 530 D CB -0.377 40.365 40.800 -0.097 0.000 0.963 530 D HN 0.347 nan 8.370 nan 0.000 0.450 531 R N 0.514 120.957 120.500 -0.095 0.000 2.103 531 R HA -0.100 4.226 4.340 -0.023 0.000 0.242 531 R C 2.434 178.675 176.300 -0.099 0.000 1.142 531 R CA 0.993 57.069 56.100 -0.039 0.000 0.960 531 R CB -0.196 30.117 30.300 0.021 0.000 0.858 531 R HN 0.235 nan 8.270 nan 0.000 0.439 532 R N 0.156 120.478 120.500 -0.296 0.000 2.080 532 R HA -0.127 4.199 4.340 -0.023 0.000 0.236 532 R C 2.398 178.631 176.300 -0.113 0.000 1.137 532 R CA 1.705 57.551 56.100 -0.424 0.000 0.943 532 R CB -0.589 29.417 30.300 -0.489 0.000 0.846 532 R HN 0.067 nan 8.270 nan 0.000 0.431 533 V N 1.084 120.940 119.914 -0.097 0.000 2.255 533 V HA -0.293 3.813 4.120 -0.023 0.000 0.247 533 V C 2.320 178.416 176.094 0.003 0.000 1.051 533 V CA 1.870 64.145 62.300 -0.040 0.000 1.018 533 V CB -0.552 31.238 31.823 -0.056 0.000 0.641 533 V HN 0.266 nan 8.190 nan 0.000 0.445 534 Q N -0.784 119.021 119.800 0.010 0.000 2.112 534 Q HA -0.221 4.105 4.340 -0.023 0.000 0.206 534 Q C 1.946 177.995 176.000 0.082 0.000 0.987 534 Q CA 2.067 57.892 55.803 0.037 0.000 0.858 534 Q CB -0.784 27.980 28.738 0.044 0.000 0.905 534 Q HN 0.681 nan 8.270 nan 0.000 0.420 535 F N -0.088 119.858 119.950 -0.007 0.000 2.202 535 F HA -0.113 4.399 4.527 -0.024 0.000 0.301 535 F C 1.840 177.668 175.800 0.047 0.000 1.082 535 F CA 1.726 59.762 58.000 0.059 0.000 1.313 535 F CB -0.520 38.562 39.000 0.137 0.000 1.024 535 F HN 0.112 nan 8.300 nan 0.000 0.495 536 G N 0.611 109.428 108.800 0.028 0.000 2.404 536 G HA2 -0.215 3.731 3.960 -0.023 0.000 0.215 536 G HA3 -0.215 3.731 3.960 -0.023 0.000 0.215 536 G C 1.794 176.646 174.900 -0.079 0.000 1.174 536 G CA 1.105 46.184 45.100 -0.036 0.000 0.780 536 G HN 0.444 nan 8.290 nan 0.000 0.537 537 I N 0.332 120.873 120.570 -0.048 0.000 2.099 537 I HA -0.166 3.990 4.170 -0.023 0.000 0.239 537 I C 2.671 178.740 176.117 -0.079 0.000 1.066 537 I CA 1.632 62.907 61.300 -0.043 0.000 1.324 537 I CB -0.255 37.730 38.000 -0.025 0.000 1.037 537 I HN 0.275 nan 8.210 nan 0.000 0.401 538 E N 0.747 120.887 120.200 -0.101 0.000 2.021 538 E HA -0.271 4.065 4.350 -0.023 0.000 0.200 538 E C 2.226 178.719 176.600 -0.177 0.000 1.015 538 E CA 2.391 58.721 56.400 -0.116 0.000 0.824 538 E CB -0.009 29.635 29.700 -0.093 0.000 0.762 538 E HN 0.476 nan 8.360 nan 0.000 0.454 539 S N 0.051 115.565 115.700 -0.310 0.000 2.407 539 S HA -0.216 4.240 4.470 -0.023 0.000 0.235 539 S C 2.002 176.473 174.600 -0.214 0.000 1.036 539 S CA 1.083 59.097 58.200 -0.309 0.000 1.013 539 S CB -0.921 62.006 63.200 -0.455 0.000 0.820 539 S HN 0.505 nan 8.310 nan 0.000 0.476 540 G N 1.943 110.660 108.800 -0.140 0.000 2.414 540 G HA2 -0.161 3.785 3.960 -0.023 0.000 0.215 540 G HA3 -0.161 3.785 3.960 -0.023 0.000 0.215 540 G C 1.436 176.259 174.900 -0.128 0.000 1.188 540 G CA 0.869 45.936 45.100 -0.056 0.000 0.783 540 G HN 0.479 nan 8.290 nan 0.000 0.537 541 K N -0.212 120.127 120.400 -0.103 0.000 2.020 541 K HA 0.046 4.352 4.320 -0.023 0.000 0.212 541 K C 2.394 178.905 176.600 -0.147 0.000 1.050 541 K CA 0.966 57.194 56.287 -0.098 0.000 0.929 541 K CB -0.440 32.017 32.500 -0.071 0.000 0.714 541 K HN 0.194 nan 8.250 nan 0.000 0.443 542 L N 1.036 122.162 121.223 -0.161 0.000 2.187 542 L HA -0.206 4.120 4.340 -0.023 0.000 0.213 542 L C 1.472 178.204 176.870 -0.231 0.000 1.100 542 L CA 1.627 56.369 54.840 -0.163 0.000 0.765 542 L CB -0.068 41.908 42.059 -0.138 0.000 0.904 542 L HN 0.251 nan 8.230 nan 0.000 0.437 543 R N -1.101 119.168 120.500 -0.385 0.000 2.362 543 R HA 0.231 4.557 4.340 -0.023 0.000 0.227 543 R C 1.010 176.969 176.300 -0.568 0.000 0.905 543 R CA 0.568 56.352 56.100 -0.528 0.000 1.067 543 R CB 0.402 30.217 30.300 -0.809 0.000 1.078 543 R HN 0.347 nan 8.270 nan 0.000 0.516 544 G N 1.098 109.661 108.800 -0.395 0.000 2.149 544 G HA2 -0.271 3.675 3.960 -0.023 0.000 0.235 544 G HA3 -0.271 3.675 3.960 -0.023 0.000 0.235 544 G C 0.355 175.189 174.900 -0.110 0.000 1.018 544 G CA -0.192 44.779 45.100 -0.214 0.000 0.728 544 G HN 0.433 nan 8.290 nan 0.000 0.508 545 F N -0.388 119.483 119.950 -0.133 0.000 2.569 545 F HA 0.387 4.902 4.527 -0.019 0.000 0.295 545 F C 1.335 177.065 175.800 -0.115 0.000 1.115 545 F CA 0.224 58.127 58.000 -0.161 0.000 1.450 545 F CB 0.235 39.105 39.000 -0.216 0.000 1.107 545 F HN 0.098 nan 8.300 nan 0.000 0.563 546 L N 0.221 121.483 121.223 0.066 0.000 2.455 546 L HA 0.580 4.906 4.340 -0.023 0.000 0.264 546 L C -0.640 176.224 176.870 -0.009 0.000 0.968 546 L CA -1.091 53.762 54.840 0.023 0.000 0.827 546 L CB 1.858 43.927 42.059 0.016 0.000 1.317 546 L HN -0.248 nan 8.230 nan 0.000 0.407 547 R N 0.836 121.330 120.500 -0.009 0.000 2.873 547 R HA 0.621 4.947 4.340 -0.023 0.000 0.264 547 R C -0.767 175.524 176.300 -0.014 0.000 1.026 547 R CA -1.100 54.991 56.100 -0.015 0.000 1.002 547 R CB 2.409 32.701 30.300 -0.012 0.000 1.174 547 R HN 0.370 nan 8.270 nan 0.000 0.488 548 V N 1.453 121.358 119.914 -0.015 0.000 2.694 548 V HA 0.168 4.274 4.120 -0.023 0.000 0.306 548 V C 1.631 177.719 176.094 -0.010 0.000 1.054 548 V CA 1.501 63.793 62.300 -0.012 0.000 1.161 548 V CB 0.422 32.238 31.823 -0.012 0.000 0.916 548 V HN 1.072 nan 8.190 nan 0.000 0.490 549 G N 3.195 111.989 108.800 -0.009 0.000 2.258 549 G HA2 -0.207 3.739 3.960 -0.023 0.000 0.233 549 G HA3 -0.207 3.739 3.960 -0.023 0.000 0.233 549 G C -0.037 174.858 174.900 -0.009 0.000 1.006 549 G CA 0.065 45.161 45.100 -0.008 0.000 0.620 549 G HN 0.716 nan 8.290 nan 0.000 0.511 550 D N 0.799 121.192 120.400 -0.011 0.000 2.419 550 D HA 0.434 5.060 4.640 -0.023 0.000 0.236 550 D C 1.042 177.332 176.300 -0.016 0.000 1.165 550 D CA 0.239 54.230 54.000 -0.014 0.000 0.882 550 D CB 0.640 41.431 40.800 -0.015 0.000 1.201 550 D HN 0.386 nan 8.370 nan 0.000 0.443 551 L N 0.936 122.147 121.223 -0.020 0.000 2.343 551 L HA 0.531 4.857 4.340 -0.023 0.000 0.275 551 L C -0.134 176.718 176.870 -0.030 0.000 1.056 551 L CA -0.815 54.013 54.840 -0.022 0.000 0.804 551 L CB 1.628 43.675 42.059 -0.020 0.000 1.203 551 L HN 0.028 nan 8.230 nan 0.000 0.440 552 V N 3.668 123.565 119.914 -0.028 0.000 2.760 552 V HA 0.441 4.547 4.120 -0.023 0.000 0.309 552 V C -0.415 175.660 176.094 -0.031 0.000 1.077 552 V CA -0.609 61.671 62.300 -0.033 0.000 0.910 552 V CB 2.448 34.257 31.823 -0.024 0.000 1.008 552 V HN 0.384 nan 8.190 nan 0.000 0.424 553 I N 5.868 126.414 120.570 -0.040 0.000 2.396 553 I HA 0.470 4.626 4.170 -0.023 0.000 0.292 553 I C -0.078 176.026 176.117 -0.021 0.000 0.999 553 I CA -0.363 60.919 61.300 -0.030 0.000 1.310 553 I CB 1.469 39.445 38.000 -0.040 0.000 1.404 553 I HN 0.200 nan 8.210 nan 0.000 0.496 554 V N 6.732 126.640 119.914 -0.011 0.000 2.487 554 V HA 0.429 4.535 4.120 -0.023 0.000 0.298 554 V C -0.090 176.006 176.094 0.004 0.000 1.028 554 V CA -0.717 61.579 62.300 -0.007 0.000 0.860 554 V CB 2.431 34.246 31.823 -0.013 0.000 0.991 554 V HN 0.441 nan 8.190 nan 0.000 0.427 555 V N 4.864 124.784 119.914 0.010 0.000 2.409 555 V HA 0.731 4.837 4.120 -0.023 0.000 0.291 555 V C 0.338 176.451 176.094 0.031 0.000 1.020 555 V CA -0.065 62.252 62.300 0.028 0.000 0.848 555 V CB 1.869 33.714 31.823 0.036 0.000 0.990 555 V HN 1.105 nan 8.190 nan 0.000 0.430 556 T N 1.846 116.428 114.554 0.046 0.000 2.693 556 T HA 0.905 5.241 4.350 -0.023 0.000 0.278 556 T C -0.046 174.727 174.700 0.122 0.000 0.994 556 T CA -0.371 61.761 62.100 0.052 0.000 1.033 556 T CB 2.017 70.885 68.868 -0.000 0.000 1.342 556 T HN 0.868 nan 8.240 nan 0.000 0.538 557 G N -0.962 107.939 108.800 0.168 0.000 2.658 557 G HA2 0.502 4.448 3.960 -0.023 0.000 0.292 557 G HA3 0.502 4.448 3.960 -0.023 0.000 0.292 557 G C 0.204 175.315 174.900 0.352 0.000 1.320 557 G CA -0.741 44.511 45.100 0.253 0.000 0.933 557 G HN 0.954 nan 8.290 nan 0.000 0.476 558 W N 0.317 121.760 121.300 0.238 0.000 3.047 558 W HA 0.283 4.928 4.660 -0.025 0.000 0.250 558 W C 0.148 176.769 176.519 0.171 0.000 1.314 558 W CA -0.021 57.450 57.345 0.209 0.000 1.540 558 W CB -0.359 29.161 29.460 0.100 0.000 1.127 558 W HN 0.555 nan 8.180 nan 0.000 0.679 559 R N -1.101 119.093 120.500 -0.511 0.000 2.690 559 R HA 0.533 4.859 4.340 -0.023 0.000 0.269 559 R C -3.399 172.297 176.300 -1.007 0.000 1.037 559 R CA -1.725 53.682 56.100 -1.155 0.000 0.877 559 R CB 0.043 29.410 30.300 -1.556 0.000 1.255 559 R HN -0.388 nan 8.270 nan 0.000 0.467 560 P HA 0.428 nan 4.420 nan 0.000 0.272 560 P C -0.277 176.841 177.300 -0.303 0.000 1.240 560 P CA 0.929 63.650 63.100 -0.631 0.000 0.791 560 P CB 0.606 31.814 31.700 -0.820 0.000 0.978 561 G N -0.330 108.435 108.800 -0.060 0.000 2.705 561 G HA2 -0.007 3.939 3.960 -0.023 0.000 0.686 561 G HA3 -0.007 3.939 3.960 -0.023 0.000 0.686 561 G C -0.004 174.971 174.900 0.124 0.000 1.285 561 G CA -0.237 44.877 45.100 0.024 0.000 0.800 561 G HN 0.674 nan 8.290 nan 0.000 0.611 562 S N 0.018 115.759 115.700 0.069 0.000 2.596 562 S HA 0.600 5.056 4.470 -0.023 0.000 0.260 562 S C 1.936 176.465 174.600 -0.118 0.000 1.336 562 S CA 1.645 59.855 58.200 0.017 0.000 0.993 562 S CB 0.878 64.067 63.200 -0.018 0.000 0.923 562 S HN 2.877 nan 8.310 nan 0.000 0.567 563 G N 0.790 109.485 108.800 -0.176 0.000 2.179 563 G HA2 -0.246 3.700 3.960 -0.023 0.000 0.260 563 G HA3 -0.246 3.700 3.960 -0.023 0.000 0.260 563 G C 0.153 174.778 174.900 -0.458 0.000 0.977 563 G CA 0.751 45.632 45.100 -0.365 0.000 0.641 563 G HN 0.847 nan 8.290 nan 0.000 0.533 564 Y N 0.904 121.196 120.300 -0.014 0.000 2.660 564 Y HA 0.394 4.931 4.550 -0.022 0.000 0.254 564 Y C 1.472 177.429 175.900 0.095 0.000 1.176 564 Y CA -0.046 58.062 58.100 0.013 0.000 1.195 564 Y CB 0.347 38.627 38.460 -0.300 0.000 1.190 564 Y HN 0.122 nan 8.280 nan 0.000 0.535 565 T N 3.700 118.365 114.554 0.186 0.000 2.866 565 T HA -0.048 4.288 4.350 -0.023 0.000 0.293 565 T C 0.932 175.762 174.700 0.217 0.000 1.005 565 T CA 0.754 62.961 62.100 0.178 0.000 1.162 565 T CB -0.039 68.898 68.868 0.115 0.000 0.968 565 T HN 0.651 nan 8.240 nan 0.000 0.530 566 N N 2.719 121.563 118.700 0.240 0.000 2.036 566 N HA 0.071 4.797 4.740 -0.023 0.000 0.224 566 N C -0.703 174.908 175.510 0.168 0.000 1.381 566 N CA -0.200 52.983 53.050 0.223 0.000 0.746 566 N CB 0.110 38.789 38.487 0.321 0.000 1.213 566 N HN 0.496 nan 8.380 nan 0.000 0.524 567 I N 1.246 121.903 120.570 0.146 0.000 2.647 567 I HA 0.486 4.642 4.170 -0.023 0.000 0.295 567 I C -0.753 175.408 176.117 0.073 0.000 1.078 567 I CA -0.652 60.712 61.300 0.107 0.000 1.048 567 I CB 2.447 40.516 38.000 0.116 0.000 1.239 567 I HN -0.015 nan 8.210 nan 0.000 0.421 568 M N 6.040 125.672 119.600 0.053 0.000 2.327 568 M HA 0.575 5.041 4.480 -0.023 0.000 0.298 568 M C -1.755 174.559 176.300 0.024 0.000 1.065 568 M CA -0.351 54.970 55.300 0.035 0.000 0.916 568 M CB 2.256 34.876 32.600 0.033 0.000 1.630 568 M HN 0.660 nan 8.290 nan 0.000 0.442 569 R N 2.615 123.123 120.500 0.013 0.000 2.744 569 R HA 0.731 5.057 4.340 -0.023 0.000 0.279 569 R C -1.443 174.857 176.300 -0.000 0.000 0.977 569 R CA -0.932 55.172 56.100 0.007 0.000 0.906 569 R CB 2.804 33.106 30.300 0.003 0.000 1.197 569 R HN 0.525 nan 8.270 nan 0.000 0.463 570 V N 4.593 124.506 119.914 -0.001 0.000 2.347 570 V HA 0.418 4.524 4.120 -0.023 0.000 0.280 570 V C -0.225 175.865 176.094 -0.007 0.000 1.021 570 V CA -0.551 61.746 62.300 -0.005 0.000 0.847 570 V CB 1.144 32.965 31.823 -0.003 0.000 0.990 570 V HN 0.483 nan 8.190 nan 0.000 0.444 571 L N 4.125 125.342 121.223 -0.011 0.000 2.342 571 L HA 0.696 5.022 4.340 -0.023 0.000 0.271 571 L C 0.163 177.025 176.870 -0.012 0.000 1.008 571 L CA -0.502 54.332 54.840 -0.011 0.000 0.818 571 L CB 2.514 44.566 42.059 -0.012 0.000 1.296 571 L HN 0.673 nan 8.230 nan 0.000 0.427 572 S N 1.629 117.323 115.700 -0.010 0.000 2.489 572 S HA 0.615 5.071 4.470 -0.023 0.000 0.291 572 S C -0.084 174.510 174.600 -0.010 0.000 1.151 572 S CA -0.910 57.284 58.200 -0.010 0.000 1.082 572 S CB 1.684 64.879 63.200 -0.007 0.000 1.019 572 S HN 0.266 nan 8.310 nan 0.000 0.492 573 I N 0.000 120.563 120.570 -0.011 0.000 2.984 573 I HA 0.000 4.156 4.170 -0.023 0.000 0.288 573 I CA 0.000 61.293 61.300 -0.012 0.000 1.566 573 I CB 0.000 37.992 38.000 -0.013 0.000 1.214 573 I HN 0.000 nan 8.210 nan 0.000 0.494