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 1t94_1_A DATA FIRST_RESID 71 DATA SEQUENCE KAQITSQQLR KAQLQVDRFA MELEQSRNLS NTIVHIDMDA FYAAVEMRDN DATA SEQUENCE PELKDKPIAV GSMSMLSTSN YHARRFGVRA AMPGFIAKRL CPQLIIVPPN DATA SEQUENCE FDKYRAVSKE VKEILADYDP NFMAMSLDEA YLNITKHLEE RQNWPEDKRR DATA SEQUENCE YFIKMXXXVE NDNPGKEVNK LSEHERSISP LLFXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXNPQIL QNSVVFGTSA QEVVKEIRFR IEQKTTLTAS AGIAPNTMLA DATA SEQUENCE KVCSDKNKPN GQYQILPNRQ AVMDFIKDLP IRKVSGIGKV TEKMLKALGI DATA SEQUENCE ITCTELYQQR ALLSLLFSET SWHYFLHISL GLGSTHLXXX GXXKSMSVER DATA SEQUENCE TFSEINKAEE QYSLCQELCS ELAQDLQXXX LKGRTVTIKL KNVNFEVKTR DATA SEQUENCE ASXVSSVVST XXEIFAIAKE LLKTEIDADF PHPLRLRLMG VRISS 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 71 K HA 0.000 nan 4.320 nan 0.000 0.191 71 K C 0.000 176.597 176.600 -0.006 0.000 0.988 71 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 71 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 72 A N 1.905 124.721 122.820 -0.007 0.000 2.313 72 A HA 0.529 4.849 4.320 0.001 0.000 0.261 72 A C -0.485 177.094 177.584 -0.008 0.000 1.090 72 A CA 0.116 52.149 52.037 -0.007 0.000 0.807 72 A CB 0.506 19.501 19.000 -0.008 0.000 1.055 72 A HN 0.607 nan 8.150 nan 0.000 0.492 73 Q N -0.786 119.009 119.800 -0.008 0.000 2.605 73 Q HA 0.582 4.922 4.340 0.001 0.000 0.296 73 Q C -1.230 174.764 176.000 -0.010 0.000 1.056 73 Q CA -0.627 55.171 55.803 -0.008 0.000 0.778 73 Q CB 2.012 30.745 28.738 -0.007 0.000 1.497 73 Q HN 0.673 nan 8.270 nan 0.000 0.443 74 I N 1.712 122.275 120.570 -0.011 0.000 2.371 74 I HA 0.181 4.351 4.170 0.001 0.000 0.290 74 I C 0.285 176.393 176.117 -0.014 0.000 1.028 74 I CA -0.433 60.858 61.300 -0.014 0.000 1.345 74 I CB 1.000 38.990 38.000 -0.016 0.000 1.407 74 I HN 0.616 nan 8.210 nan 0.000 0.501 75 T N 1.650 116.195 114.554 -0.015 0.000 2.870 75 T HA 0.091 4.441 4.350 0.001 0.000 0.300 75 T C 0.764 175.455 174.700 -0.016 0.000 0.989 75 T CA -0.937 61.155 62.100 -0.014 0.000 1.139 75 T CB 0.722 69.582 68.868 -0.012 0.000 0.920 75 T HN 0.648 nan 8.240 nan 0.000 0.537 76 S N 1.510 117.201 115.700 -0.014 0.000 3.613 76 S HA 0.378 4.849 4.470 0.001 0.000 0.220 76 S C 1.069 175.660 174.600 -0.015 0.000 1.261 76 S CA 0.104 58.294 58.200 -0.015 0.000 1.143 76 S CB -1.026 62.166 63.200 -0.013 0.000 1.315 76 S HN 1.094 nan 8.310 nan 0.000 0.450 77 Q N 1.274 121.064 119.800 -0.017 0.000 2.166 77 Q HA 0.122 4.462 4.340 0.001 0.000 0.161 77 Q C 1.723 177.712 176.000 -0.019 0.000 0.624 77 Q CA 0.243 56.037 55.803 -0.015 0.000 0.876 77 Q CB -0.656 28.075 28.738 -0.012 0.000 1.140 77 Q HN 0.653 nan 8.270 nan 0.000 0.347 78 Q N 0.381 120.170 119.800 -0.020 0.000 2.234 78 Q HA -0.040 4.300 4.340 0.001 0.000 0.206 78 Q C 1.821 177.800 176.000 -0.034 0.000 0.980 78 Q CA 1.750 57.539 55.803 -0.024 0.000 0.869 78 Q CB -0.313 28.412 28.738 -0.022 0.000 0.912 78 Q HN 0.481 nan 8.270 nan 0.000 0.436 79 L N 0.741 121.943 121.223 -0.035 0.000 2.291 79 L HA -0.069 4.272 4.340 0.001 0.000 0.214 79 L C 2.727 179.568 176.870 -0.049 0.000 1.120 79 L CA 2.058 56.871 54.840 -0.046 0.000 0.799 79 L CB -0.552 41.483 42.059 -0.039 0.000 0.925 79 L HN 0.322 nan 8.230 nan 0.000 0.446 80 R N 0.080 120.559 120.500 -0.036 0.000 2.062 80 R HA -0.001 4.340 4.340 0.001 0.000 0.226 80 R C 2.434 178.715 176.300 -0.031 0.000 1.125 80 R CA 1.819 57.900 56.100 -0.032 0.000 0.966 80 R CB -1.637 28.651 30.300 -0.021 0.000 0.861 80 R HN 0.470 nan 8.270 nan 0.000 0.433 81 K N 0.675 121.059 120.400 -0.028 0.000 2.044 81 K HA 0.106 4.426 4.320 0.001 0.000 0.210 81 K C 2.692 179.271 176.600 -0.034 0.000 1.049 81 K CA 2.159 58.433 56.287 -0.023 0.000 0.927 81 K CB -1.370 31.119 32.500 -0.019 0.000 0.713 81 K HN 0.864 nan 8.250 nan 0.000 0.443 82 A N 0.868 123.653 122.820 -0.058 0.000 1.859 82 A HA -0.320 4.000 4.320 0.001 0.000 0.217 82 A C 2.393 179.922 177.584 -0.091 0.000 1.198 82 A CA 2.085 54.063 52.037 -0.097 0.000 0.629 82 A CB -0.654 18.265 19.000 -0.135 0.000 0.830 82 A HN 0.679 nan 8.150 nan 0.000 0.446 83 Q N -0.680 119.072 119.800 -0.080 0.000 2.118 83 Q HA -0.238 4.102 4.340 0.001 0.000 0.211 83 Q C 2.210 178.194 176.000 -0.027 0.000 0.998 83 Q CA 1.957 57.720 55.803 -0.066 0.000 0.872 83 Q CB -0.441 28.263 28.738 -0.056 0.000 0.925 83 Q HN 0.751 nan 8.270 nan 0.000 0.414 84 L N 0.106 121.321 121.223 -0.013 0.000 2.046 84 L HA -0.237 4.103 4.340 0.001 0.000 0.208 84 L C 2.537 179.428 176.870 0.036 0.000 1.077 84 L CA 1.306 56.154 54.840 0.013 0.000 0.747 84 L CB -0.463 41.602 42.059 0.010 0.000 0.896 84 L HN 0.282 nan 8.230 nan 0.000 0.432 85 Q N -0.544 119.273 119.800 0.027 0.000 2.046 85 Q HA -0.162 4.179 4.340 0.001 0.000 0.200 85 Q C 2.381 178.457 176.000 0.126 0.000 0.975 85 Q CA 1.448 57.289 55.803 0.064 0.000 0.836 85 Q CB -0.180 28.580 28.738 0.036 0.000 0.896 85 Q HN 0.332 nan 8.270 nan 0.000 0.428 86 V N 1.710 121.665 119.914 0.070 0.000 2.261 86 V HA -0.243 3.878 4.120 0.001 0.000 0.246 86 V C 1.480 177.694 176.094 0.199 0.000 1.047 86 V CA 1.965 64.356 62.300 0.151 0.000 1.015 86 V CB -0.478 31.328 31.823 -0.028 0.000 0.642 86 V HN 0.344 nan 8.190 nan 0.000 0.446 87 D N -0.652 119.809 120.400 0.102 0.000 2.350 87 D HA -0.131 4.510 4.640 0.001 0.000 0.216 87 D C 2.223 178.589 176.300 0.110 0.000 0.968 87 D CA 0.801 54.859 54.000 0.097 0.000 0.894 87 D CB -0.143 40.691 40.800 0.058 0.000 0.909 87 D HN 0.359 nan 8.370 nan 0.000 0.520 88 R N -0.740 119.843 120.500 0.139 0.000 2.100 88 R HA -0.039 4.301 4.340 0.001 0.000 0.220 88 R C 1.937 178.357 176.300 0.200 0.000 1.091 88 R CA 0.338 56.520 56.100 0.137 0.000 0.986 88 R CB -0.104 30.271 30.300 0.125 0.000 0.888 88 R HN 0.032 nan 8.270 nan 0.000 0.444 89 F N 0.833 120.824 119.950 0.070 0.000 2.234 89 F HA 0.153 4.681 4.527 0.001 0.000 0.296 89 F C 1.860 177.670 175.800 0.017 0.000 1.089 89 F CA 0.854 58.884 58.000 0.049 0.000 1.343 89 F CB -0.429 38.636 39.000 0.108 0.000 1.040 89 F HN 0.030 nan 8.300 nan 0.000 0.498 90 A N 0.470 123.303 122.820 0.022 0.000 1.898 90 A HA -0.178 4.142 4.320 0.001 0.000 0.216 90 A C 2.327 179.859 177.584 -0.087 0.000 1.181 90 A CA 1.844 53.829 52.037 -0.088 0.000 0.620 90 A CB -0.738 18.313 19.000 0.084 0.000 0.819 90 A HN 0.443 nan 8.150 nan 0.000 0.442 91 M N -0.794 118.801 119.600 -0.009 0.000 2.132 91 M HA -0.156 4.324 4.480 0.001 0.000 0.263 91 M C 1.931 178.212 176.300 -0.033 0.000 1.065 91 M CA 1.576 56.871 55.300 -0.009 0.000 1.122 91 M CB -0.462 32.153 32.600 0.025 0.000 1.365 91 M HN 0.462 nan 8.290 nan 0.000 0.411 92 E N 0.241 120.428 120.200 -0.022 0.000 2.265 92 E HA -0.139 4.212 4.350 0.001 0.000 0.196 92 E C 1.909 178.454 176.600 -0.093 0.000 0.996 92 E CA 0.822 57.211 56.400 -0.017 0.000 0.832 92 E CB -0.066 29.674 29.700 0.065 0.000 0.756 92 E HN 0.540 nan 8.360 nan 0.000 0.491 93 L N 0.246 121.344 121.223 -0.209 0.000 2.168 93 L HA -0.066 4.275 4.340 0.001 0.000 0.203 93 L C 2.152 178.935 176.870 -0.145 0.000 1.078 93 L CA 0.677 55.364 54.840 -0.255 0.000 0.780 93 L CB -0.090 41.671 42.059 -0.497 0.000 0.939 93 L HN 0.030 nan 8.230 nan 0.000 0.451 94 E N 0.108 120.235 120.200 -0.122 0.000 2.077 94 E HA -0.260 4.090 4.350 0.001 0.000 0.193 94 E C 2.102 178.670 176.600 -0.053 0.000 0.989 94 E CA 1.115 57.467 56.400 -0.080 0.000 0.800 94 E CB -0.060 29.601 29.700 -0.065 0.000 0.746 94 E HN 0.505 nan 8.360 nan 0.000 0.452 95 Q N 0.135 119.909 119.800 -0.042 0.000 2.291 95 Q HA -0.082 4.258 4.340 0.001 0.000 0.206 95 Q C 1.632 177.619 176.000 -0.020 0.000 0.976 95 Q CA 1.339 57.127 55.803 -0.024 0.000 0.875 95 Q CB 0.081 28.811 28.738 -0.013 0.000 0.927 95 Q HN 0.177 nan 8.270 nan 0.000 0.450 96 S N 0.022 115.707 115.700 -0.026 0.000 2.601 96 S HA 0.145 4.615 4.470 0.001 0.000 0.244 96 S C 0.179 174.774 174.600 -0.009 0.000 1.001 96 S CA -0.851 57.342 58.200 -0.012 0.000 0.984 96 S CB 0.002 63.200 63.200 -0.003 0.000 0.842 96 S HN 0.252 nan 8.310 nan 0.000 0.474 97 R N 1.277 121.766 120.500 -0.018 0.000 2.347 97 R HA 0.348 4.688 4.340 0.001 0.000 0.304 97 R C -0.750 175.547 176.300 -0.005 0.000 1.072 97 R CA -0.289 55.804 56.100 -0.012 0.000 0.980 97 R CB -0.112 30.174 30.300 -0.024 0.000 0.986 97 R HN 0.228 nan 8.270 nan 0.000 0.448 98 N N 3.244 121.947 118.700 0.005 0.000 2.455 98 N HA 0.169 4.910 4.740 0.001 0.000 0.280 98 N C -0.074 175.437 175.510 0.001 0.000 1.055 98 N CA -0.519 52.535 53.050 0.007 0.000 0.961 98 N CB 0.988 39.489 38.487 0.023 0.000 1.121 98 N HN 0.574 nan 8.380 nan 0.000 0.476 99 L N 1.558 122.778 121.223 -0.004 0.000 3.086 99 L HA 0.105 4.445 4.340 0.001 0.000 0.274 99 L C 1.613 178.477 176.870 -0.009 0.000 1.184 99 L CA 0.031 54.865 54.840 -0.010 0.000 1.002 99 L CB 0.451 42.501 42.059 -0.016 0.000 1.383 99 L HN 0.539 nan 8.230 nan 0.000 0.582 100 S N -1.589 114.109 115.700 -0.004 0.000 2.562 100 S HA 0.117 4.588 4.470 0.001 0.000 0.221 100 S C 0.770 175.370 174.600 0.001 0.000 0.975 100 S CA -0.145 58.052 58.200 -0.004 0.000 0.918 100 S CB -0.168 63.029 63.200 -0.004 0.000 0.772 100 S HN 0.290 nan 8.310 nan 0.000 0.531 101 N N 1.351 120.057 118.700 0.009 0.000 2.430 101 N HA 0.385 5.125 4.740 0.001 0.000 0.298 101 N C -1.336 174.182 175.510 0.013 0.000 1.130 101 N CA -0.100 52.962 53.050 0.020 0.000 0.894 101 N CB 1.828 40.340 38.487 0.040 0.000 1.209 101 N HN 0.065 nan 8.380 nan 0.000 0.503 102 T N 2.015 116.580 114.554 0.019 0.000 2.912 102 T HA 0.397 4.748 4.350 0.001 0.000 0.326 102 T C 0.128 174.847 174.700 0.032 0.000 1.080 102 T CA -0.499 61.608 62.100 0.012 0.000 1.000 102 T CB 0.321 69.189 68.868 0.001 0.000 1.008 102 T HN 0.210 nan 8.240 nan 0.000 0.473 103 I N 3.533 124.127 120.570 0.039 0.000 2.385 103 I HA 0.471 4.641 4.170 0.001 0.000 0.294 103 I C 0.151 176.318 176.117 0.082 0.000 0.988 103 I CA -0.928 60.420 61.300 0.079 0.000 1.265 103 I CB 1.412 39.468 38.000 0.093 0.000 1.388 103 I HN 0.261 nan 8.210 nan 0.000 0.480 104 V N 5.759 125.734 119.914 0.101 0.000 2.604 104 V HA 0.311 4.432 4.120 0.001 0.000 0.305 104 V C -0.711 175.437 176.094 0.090 0.000 1.043 104 V CA -0.716 61.617 62.300 0.055 0.000 0.888 104 V CB 2.066 33.869 31.823 -0.033 0.000 0.995 104 V HN 0.763 nan 8.190 nan 0.000 0.429 105 H N 4.849 123.875 119.070 -0.073 0.000 2.505 105 H HA 0.629 5.185 4.556 0.001 0.000 0.338 105 H C -1.024 174.184 175.328 -0.200 0.000 1.057 105 H CA -0.655 55.253 56.048 -0.233 0.000 1.202 105 H CB 1.042 30.637 29.762 -0.278 0.000 1.466 105 H HN 0.451 nan 8.280 nan 0.000 0.499 106 I N 4.399 124.544 120.570 -0.708 0.000 2.412 106 I HA 0.222 4.392 4.170 0.001 0.000 0.296 106 I C -0.327 175.384 176.117 -0.676 0.000 0.987 106 I CA -0.418 60.562 61.300 -0.533 0.000 1.180 106 I CB 1.670 39.446 38.000 -0.372 0.000 1.340 106 I HN 0.716 nan 8.210 nan 0.000 0.455 107 D N 7.246 127.401 120.400 -0.410 0.000 2.476 107 D HA 0.218 4.858 4.640 0.001 0.000 0.251 107 D C -0.595 175.594 176.300 -0.185 0.000 1.291 107 D CA -0.504 53.323 54.000 -0.288 0.000 0.939 107 D CB 1.395 42.108 40.800 -0.145 0.000 1.221 107 D HN 0.168 nan 8.370 nan 0.000 0.567 108 M N 2.317 121.785 119.600 -0.219 0.000 2.268 108 M HA 0.068 4.548 4.480 0.001 0.000 0.349 108 M C -0.140 176.151 176.300 -0.015 0.000 1.485 108 M CA 0.052 55.258 55.300 -0.157 0.000 1.094 108 M CB 0.043 32.433 32.600 -0.349 0.000 1.843 108 M HN 0.215 nan 8.290 nan 0.000 0.460 109 D N 4.131 124.557 120.400 0.042 0.000 2.389 109 D HA 0.179 4.820 4.640 0.001 0.000 0.263 109 D C 0.817 177.229 176.300 0.187 0.000 1.255 109 D CA 0.409 54.490 54.000 0.136 0.000 0.914 109 D CB 0.275 41.131 40.800 0.092 0.000 1.116 109 D HN 0.763 nan 8.370 nan 0.000 0.502 110 A N 3.107 126.026 122.820 0.164 0.000 2.596 110 A HA -0.315 4.006 4.320 0.001 0.000 0.300 110 A C 1.304 178.918 177.584 0.050 0.000 1.495 110 A CA 0.420 52.488 52.037 0.051 0.000 0.769 110 A CB -2.102 16.932 19.000 0.057 0.000 1.047 110 A HN 0.543 nan 8.150 nan 0.000 0.436 111 F N -0.146 119.717 119.950 -0.146 0.000 2.088 111 F HA -0.359 4.168 4.527 0.001 0.000 0.296 111 F C 2.101 177.806 175.800 -0.159 0.000 1.161 111 F CA 2.667 60.577 58.000 -0.150 0.000 1.236 111 F CB -1.054 37.833 39.000 -0.189 0.000 0.936 111 F HN 0.578 nan 8.300 nan 0.000 0.528 112 Y N -0.268 119.681 120.300 -0.586 0.000 2.062 112 Y HA -0.362 4.188 4.550 0.001 0.000 0.276 112 Y C 2.668 178.180 175.900 -0.647 0.000 1.189 112 Y CA 0.744 58.160 58.100 -1.139 0.000 1.130 112 Y CB -1.095 36.754 38.460 -1.018 0.000 0.959 112 Y HN 0.292 nan 8.280 nan 0.000 0.499 113 A N 0.278 122.996 122.820 -0.170 0.000 1.902 113 A HA -0.140 4.180 4.320 0.001 0.000 0.217 113 A C 2.400 179.945 177.584 -0.064 0.000 1.181 113 A CA 1.606 53.590 52.037 -0.088 0.000 0.623 113 A CB -1.108 17.863 19.000 -0.047 0.000 0.818 113 A HN 0.454 nan 8.150 nan 0.000 0.443 114 A N -0.641 122.150 122.820 -0.050 0.000 1.972 114 A HA 0.024 4.344 4.320 0.001 0.000 0.219 114 A C 2.209 179.770 177.584 -0.040 0.000 1.169 114 A CA 1.721 53.756 52.037 -0.004 0.000 0.635 114 A CB -0.776 18.257 19.000 0.056 0.000 0.810 114 A HN 0.351 nan 8.150 nan 0.000 0.446 115 V N 0.179 120.011 119.914 -0.136 0.000 2.270 115 V HA -0.196 3.925 4.120 0.001 0.000 0.245 115 V C 2.579 178.655 176.094 -0.030 0.000 1.043 115 V CA 2.088 64.319 62.300 -0.116 0.000 1.014 115 V CB -0.635 31.051 31.823 -0.228 0.000 0.645 115 V HN 0.523 nan 8.190 nan 0.000 0.447 116 E N -0.358 119.830 120.200 -0.019 0.000 2.085 116 E HA -0.229 4.121 4.350 0.001 0.000 0.194 116 E C 2.155 178.757 176.600 0.002 0.000 0.994 116 E CA 1.458 57.864 56.400 0.009 0.000 0.801 116 E CB -0.393 29.315 29.700 0.013 0.000 0.743 116 E HN 0.548 nan 8.360 nan 0.000 0.453 117 M N 0.045 119.645 119.600 0.000 0.000 2.202 117 M HA -0.170 4.310 4.480 0.001 0.000 0.262 117 M C 2.451 178.758 176.300 0.012 0.000 1.063 117 M CA 1.291 56.599 55.300 0.012 0.000 1.097 117 M CB -0.182 32.431 32.600 0.023 0.000 1.382 117 M HN -0.013 nan 8.290 nan 0.000 0.413 118 R N 0.506 121.011 120.500 0.008 0.000 2.057 118 R HA -0.144 4.197 4.340 0.001 0.000 0.229 118 R C 1.257 177.562 176.300 0.009 0.000 1.136 118 R CA 1.758 57.864 56.100 0.011 0.000 0.952 118 R CB -0.115 30.192 30.300 0.012 0.000 0.848 118 R HN 0.272 nan 8.270 nan 0.000 0.430 119 D N 0.071 120.474 120.400 0.005 0.000 2.312 119 D HA -0.091 4.549 4.640 0.001 0.000 0.211 119 D C 0.066 176.367 176.300 0.002 0.000 0.964 119 D CA 0.844 54.846 54.000 0.002 0.000 0.877 119 D CB -0.056 40.741 40.800 -0.004 0.000 0.924 119 D HN 0.125 nan 8.370 nan 0.000 0.515 120 N N -0.196 118.506 118.700 0.004 0.000 2.727 120 N HA 0.143 4.883 4.740 0.001 0.000 0.252 120 N C -2.301 173.214 175.510 0.009 0.000 1.283 120 N CA -1.762 51.291 53.050 0.004 0.000 0.782 120 N CB 1.559 40.047 38.487 0.002 0.000 1.199 120 N HN -0.278 nan 8.380 nan 0.000 0.520 121 P HA -0.136 nan 4.420 nan 0.000 0.219 121 P C 0.788 178.097 177.300 0.015 0.000 1.144 121 P CA 1.052 64.159 63.100 0.013 0.000 0.806 121 P CB 0.444 32.150 31.700 0.011 0.000 0.771 122 E N -0.934 119.274 120.200 0.013 0.000 2.401 122 E HA -0.088 4.262 4.350 0.001 0.000 0.199 122 E C 1.614 178.226 176.600 0.020 0.000 1.023 122 E CA 0.863 57.272 56.400 0.014 0.000 0.859 122 E CB -0.366 29.340 29.700 0.010 0.000 0.780 122 E HN 0.420 nan 8.360 nan 0.000 0.523 123 L N -0.499 120.736 121.223 0.021 0.000 2.554 123 L HA 0.090 4.431 4.340 0.001 0.000 0.225 123 L C 2.600 179.496 176.870 0.044 0.000 1.104 123 L CA 0.521 55.379 54.840 0.029 0.000 0.866 123 L CB -0.492 41.579 42.059 0.021 0.000 1.047 123 L HN -0.043 nan 8.230 nan 0.000 0.468 124 K N 1.450 121.872 120.400 0.036 0.000 2.127 124 K HA -0.231 4.090 4.320 0.001 0.000 0.208 124 K C 1.123 177.752 176.600 0.049 0.000 1.047 124 K CA 2.243 58.553 56.287 0.039 0.000 0.927 124 K CB -1.085 31.430 32.500 0.025 0.000 0.716 124 K HN 0.679 nan 8.250 nan 0.000 0.450 125 D N -0.940 119.491 120.400 0.051 0.000 2.755 125 D HA 0.261 4.902 4.640 0.001 0.000 0.257 125 D C -0.227 176.154 176.300 0.135 0.000 1.291 125 D CA -0.349 53.680 54.000 0.049 0.000 0.836 125 D CB 0.344 41.157 40.800 0.021 0.000 1.059 125 D HN 0.521 nan 8.370 nan 0.000 0.486 126 K N -0.171 120.355 120.400 0.210 0.000 2.466 126 K HA 0.538 4.859 4.320 0.001 0.000 0.260 126 K C -3.041 173.706 176.600 0.246 0.000 1.011 126 K CA -2.325 54.131 56.287 0.282 0.000 0.871 126 K CB 2.221 34.781 32.500 0.099 0.000 1.404 126 K HN -0.166 nan 8.250 nan 0.000 0.450 127 P HA 0.283 nan 4.420 nan 0.000 0.287 127 P C -0.967 176.256 177.300 -0.128 0.000 1.294 127 P CA -0.312 62.635 63.100 -0.254 0.000 0.776 127 P CB 0.311 31.642 31.700 -0.614 0.000 0.889 128 I N -0.061 120.471 120.570 -0.064 0.000 3.191 128 I HA 0.972 5.142 4.170 0.001 0.000 0.313 128 I C -1.698 174.388 176.117 -0.051 0.000 1.193 128 I CA -1.501 59.767 61.300 -0.052 0.000 0.968 128 I CB 2.516 40.505 38.000 -0.018 0.000 1.262 128 I HN 0.342 nan 8.210 nan 0.000 0.456 129 A N 2.527 125.322 122.820 -0.043 0.000 2.589 129 A HA 0.705 5.025 4.320 0.001 0.000 0.296 129 A C -1.573 176.002 177.584 -0.015 0.000 1.062 129 A CA -0.564 51.452 52.037 -0.036 0.000 0.686 129 A CB 1.633 20.606 19.000 -0.046 0.000 1.282 129 A HN 0.571 nan 8.150 nan 0.000 0.404 130 V N 1.700 121.614 119.914 0.001 0.000 2.509 130 V HA 0.788 4.908 4.120 0.001 0.000 0.284 130 V C 0.982 177.106 176.094 0.049 0.000 1.047 130 V CA 1.371 63.685 62.300 0.024 0.000 0.952 130 V CB 0.847 32.689 31.823 0.031 0.000 0.988 130 V HN 2.084 nan 8.190 nan 0.000 0.469 131 G N 3.889 112.718 108.800 0.049 0.000 2.451 131 G HA2 0.378 4.338 3.960 0.001 0.000 0.083 131 G HA3 0.378 4.338 3.960 0.001 0.000 0.083 131 G C -0.456 174.475 174.900 0.053 0.000 1.107 131 G CA 0.344 45.485 45.100 0.068 0.000 1.117 131 G HN 1.516 nan 8.290 nan 0.000 0.454 132 S N -1.908 113.821 115.700 0.048 0.000 2.636 132 S HA 0.539 5.010 4.470 0.001 0.000 0.266 132 S C 0.828 175.453 174.600 0.041 0.000 1.147 132 S CA 0.263 58.487 58.200 0.041 0.000 0.815 132 S CB 1.095 64.324 63.200 0.048 0.000 1.119 132 S HN 0.604 nan 8.310 nan 0.000 0.470 133 M N 2.061 121.686 119.600 0.043 0.000 2.213 133 M HA -0.061 4.420 4.480 0.001 0.000 0.263 133 M C 2.372 178.720 176.300 0.081 0.000 1.062 133 M CA 2.232 57.567 55.300 0.058 0.000 1.105 133 M CB -1.750 30.886 32.600 0.060 0.000 1.385 133 M HN 0.960 nan 8.290 nan 0.000 0.417 134 S N -0.832 114.911 115.700 0.072 0.000 2.387 134 S HA -0.004 4.467 4.470 0.001 0.000 0.226 134 S C 0.852 175.497 174.600 0.076 0.000 1.026 134 S CA 0.415 58.665 58.200 0.082 0.000 0.972 134 S CB 0.045 63.283 63.200 0.064 0.000 0.814 134 S HN 0.451 nan 8.310 nan 0.000 0.477 135 M N 0.514 120.151 119.600 0.061 0.000 2.325 135 M HA 0.490 4.970 4.480 0.001 0.000 0.285 135 M C -2.113 174.216 176.300 0.049 0.000 1.119 135 M CA -0.461 54.870 55.300 0.052 0.000 0.959 135 M CB 1.714 34.350 32.600 0.060 0.000 1.737 135 M HN 0.169 nan 8.290 nan 0.000 0.486 136 L N 2.846 124.085 121.223 0.028 0.000 2.399 136 L HA 0.594 4.935 4.340 0.001 0.000 0.266 136 L C 0.450 177.348 176.870 0.047 0.000 1.114 136 L CA -0.274 54.581 54.840 0.026 0.000 0.804 136 L CB 1.550 43.604 42.059 -0.009 0.000 1.146 136 L HN 0.963 nan 8.230 nan 0.000 0.451 137 S N -0.959 114.781 115.700 0.067 0.000 2.731 137 S HA 0.132 4.602 4.470 0.001 0.000 0.244 137 S C 0.241 174.863 174.600 0.037 0.000 1.084 137 S CA 0.028 58.290 58.200 0.103 0.000 0.877 137 S CB 0.956 64.294 63.200 0.229 0.000 0.798 137 S HN 0.688 nan 8.310 nan 0.000 0.496 138 T N 2.086 116.649 114.554 0.015 0.000 2.991 138 T HA 0.502 4.853 4.350 0.001 0.000 0.303 138 T C -1.247 173.413 174.700 -0.068 0.000 1.015 138 T CA -0.331 61.731 62.100 -0.064 0.000 1.007 138 T CB 1.793 70.589 68.868 -0.120 0.000 1.034 138 T HN 0.002 nan 8.240 nan 0.000 0.446 139 S N 3.858 119.495 115.700 -0.105 0.000 2.451 139 S HA 0.465 4.935 4.470 0.001 0.000 0.301 139 S C 0.373 174.887 174.600 -0.144 0.000 1.116 139 S CA -1.041 57.093 58.200 -0.110 0.000 1.093 139 S CB 0.759 63.889 63.200 -0.116 0.000 1.017 139 S HN 0.842 nan 8.310 nan 0.000 0.482 140 N N 1.603 120.260 118.700 -0.072 0.000 2.326 140 N HA 0.028 4.768 4.740 0.001 0.000 0.239 140 N C 0.370 175.854 175.510 -0.043 0.000 1.301 140 N CA -0.079 52.965 53.050 -0.011 0.000 0.909 140 N CB 0.014 38.541 38.487 0.067 0.000 1.156 140 N HN 0.553 nan 8.380 nan 0.000 0.462 141 Y N -1.343 119.001 120.300 0.074 0.000 2.333 141 Y HA -0.166 4.384 4.550 0.001 0.000 0.290 141 Y C 2.436 178.439 175.900 0.171 0.000 1.144 141 Y CA 1.685 59.839 58.100 0.091 0.000 1.228 141 Y CB -0.462 38.034 38.460 0.061 0.000 0.985 141 Y HN 0.721 nan 8.280 nan 0.000 0.542 142 H N 0.031 119.209 119.070 0.181 0.000 2.293 142 H HA -0.144 4.412 4.556 0.001 0.000 0.300 142 H C 2.207 177.690 175.328 0.257 0.000 1.082 142 H CA 1.559 57.722 56.048 0.193 0.000 1.308 142 H CB -0.540 29.316 29.762 0.157 0.000 1.375 142 H HN 0.236 nan 8.280 nan 0.000 0.495 143 A N 1.199 124.093 122.820 0.124 0.000 1.940 143 A HA -0.174 4.146 4.320 0.001 0.000 0.219 143 A C 2.543 180.205 177.584 0.129 0.000 1.176 143 A CA 1.627 53.681 52.037 0.029 0.000 0.631 143 A CB -0.503 18.451 19.000 -0.076 0.000 0.814 143 A HN 0.500 nan 8.150 nan 0.000 0.446 144 R N -0.594 119.934 120.500 0.046 0.000 2.152 144 R HA -0.091 4.249 4.340 0.001 0.000 0.232 144 R C 2.211 178.548 176.300 0.063 0.000 1.117 144 R CA 1.276 57.370 56.100 -0.010 0.000 0.981 144 R CB -0.271 29.918 30.300 -0.184 0.000 0.870 144 R HN 0.547 nan 8.270 nan 0.000 0.451 145 R N -0.382 120.192 120.500 0.123 0.000 2.152 145 R HA -0.089 4.252 4.340 0.001 0.000 0.232 145 R C 1.368 177.608 176.300 -0.100 0.000 1.117 145 R CA 1.053 57.162 56.100 0.015 0.000 0.981 145 R CB -0.160 30.139 30.300 -0.003 0.000 0.870 145 R HN 0.195 nan 8.270 nan 0.000 0.451 146 F N -0.382 119.556 119.950 -0.019 0.000 2.789 146 F HA 0.206 4.734 4.527 0.001 0.000 0.300 146 F C 1.688 177.463 175.800 -0.041 0.000 1.132 146 F CA 0.837 58.816 58.000 -0.036 0.000 1.404 146 F CB 0.463 39.423 39.000 -0.068 0.000 1.114 146 F HN 0.226 nan 8.300 nan 0.000 0.584 147 G N -0.091 108.771 108.800 0.103 0.000 2.179 147 G HA2 -0.235 3.725 3.960 0.001 0.000 0.220 147 G HA3 -0.235 3.725 3.960 0.001 0.000 0.220 147 G C 0.047 174.955 174.900 0.014 0.000 0.990 147 G CA -0.082 45.040 45.100 0.038 0.000 0.646 147 G HN 0.079 nan 8.290 nan 0.000 0.517 148 V N 2.594 122.522 119.914 0.024 0.000 2.529 148 V HA 0.517 4.638 4.120 0.001 0.000 0.292 148 V C 0.778 176.842 176.094 -0.051 0.000 1.028 148 V CA 0.087 62.371 62.300 -0.027 0.000 1.074 148 V CB 0.937 32.733 31.823 -0.044 0.000 0.958 148 V HN 0.394 nan 8.190 nan 0.000 0.481 149 R N 2.602 123.067 120.500 -0.058 0.000 2.867 149 R HA 0.762 5.102 4.340 0.001 0.000 0.268 149 R C -0.135 176.133 176.300 -0.053 0.000 1.014 149 R CA -0.665 55.398 56.100 -0.061 0.000 0.946 149 R CB 1.959 32.230 30.300 -0.048 0.000 1.208 149 R HN 0.729 nan 8.270 nan 0.000 0.477 150 A N 0.551 123.342 122.820 -0.049 0.000 2.386 150 A HA 0.436 4.756 4.320 0.001 0.000 0.246 150 A C 0.743 178.319 177.584 -0.013 0.000 1.089 150 A CA 0.702 52.723 52.037 -0.026 0.000 0.790 150 A CB -0.204 18.780 19.000 -0.027 0.000 1.042 150 A HN 1.159 nan 8.150 nan 0.000 0.497 151 A N -0.877 121.948 122.820 0.008 0.000 2.816 151 A HA -0.195 4.126 4.320 0.001 0.000 0.270 151 A C 0.394 177.974 177.584 -0.007 0.000 1.413 151 A CA 1.778 53.823 52.037 0.013 0.000 0.866 151 A CB -2.332 16.678 19.000 0.016 0.000 1.032 151 A HN 1.714 nan 8.150 nan 0.000 0.642 152 M N -0.124 119.460 119.600 -0.026 0.000 2.336 152 M HA 0.588 5.068 4.480 0.001 0.000 0.342 152 M C -2.757 173.500 176.300 -0.072 0.000 1.128 152 M CA -2.323 52.939 55.300 -0.062 0.000 1.016 152 M CB 1.444 33.995 32.600 -0.080 0.000 1.665 152 M HN 0.004 nan 8.290 nan 0.000 0.445 153 P HA 0.089 nan 4.420 nan 0.000 0.266 153 P C 0.366 177.586 177.300 -0.133 0.000 1.195 153 P CA 0.215 63.264 63.100 -0.085 0.000 0.768 153 P CB 0.585 32.207 31.700 -0.130 0.000 0.838 154 G N 2.351 111.149 108.800 -0.003 0.000 2.442 154 G HA2 -0.275 3.686 3.960 0.001 0.000 0.219 154 G HA3 -0.275 3.686 3.960 0.001 0.000 0.219 154 G C 1.114 176.022 174.900 0.012 0.000 1.141 154 G CA 0.578 45.681 45.100 0.004 0.000 0.763 154 G HN 0.626 nan 8.290 nan 0.000 0.554 155 F N 0.384 120.329 119.950 -0.007 0.000 2.293 155 F HA 0.211 4.739 4.527 0.001 0.000 0.300 155 F C 2.137 177.932 175.800 -0.009 0.000 1.086 155 F CA 0.491 58.485 58.000 -0.009 0.000 1.375 155 F CB -0.261 38.737 39.000 -0.004 0.000 1.045 155 F HN 0.108 nan 8.300 nan 0.000 0.516 156 I N 0.825 120.884 120.570 -0.851 0.000 2.406 156 I HA -0.117 4.053 4.170 0.001 0.000 0.249 156 I C 2.798 178.761 176.117 -0.256 0.000 1.122 156 I CA 0.953 61.880 61.300 -0.623 0.000 1.431 156 I CB -0.660 36.911 38.000 -0.714 0.000 1.087 156 I HN 0.330 nan 8.210 nan 0.000 0.424 157 A N 0.627 123.323 122.820 -0.206 0.000 1.898 157 A HA -0.161 4.159 4.320 0.001 0.000 0.216 157 A C 2.185 179.708 177.584 -0.102 0.000 1.181 157 A CA 1.297 53.259 52.037 -0.126 0.000 0.620 157 A CB -0.245 18.691 19.000 -0.107 0.000 0.819 157 A HN 0.141 nan 8.150 nan 0.000 0.442 158 K N -0.235 120.121 120.400 -0.072 0.000 2.211 158 K HA -0.015 4.305 4.320 0.001 0.000 0.203 158 K C 1.983 178.564 176.600 -0.032 0.000 1.050 158 K CA 0.683 56.941 56.287 -0.048 0.000 0.945 158 K CB -0.302 32.200 32.500 0.003 0.000 0.732 158 K HN 0.301 nan 8.250 nan 0.000 0.451 159 R N 0.503 120.993 120.500 -0.016 0.000 2.073 159 R HA 0.081 4.421 4.340 0.001 0.000 0.229 159 R C 2.426 178.728 176.300 0.002 0.000 1.120 159 R CA 0.722 56.828 56.100 0.010 0.000 0.967 159 R CB -0.682 29.634 30.300 0.027 0.000 0.862 159 R HN 0.198 nan 8.270 nan 0.000 0.436 160 L N -0.851 120.364 121.223 -0.014 0.000 2.109 160 L HA -0.057 4.284 4.340 0.001 0.000 0.207 160 L C 1.002 177.895 176.870 0.038 0.000 1.086 160 L CA 0.670 55.531 54.840 0.035 0.000 0.760 160 L CB 0.095 42.172 42.059 0.029 0.000 0.910 160 L HN 0.111 nan 8.230 nan 0.000 0.437 161 C N -0.146 119.082 119.300 -0.120 0.000 3.123 161 C HA 0.349 4.810 4.460 0.001 0.000 0.284 161 C C -1.446 173.377 174.990 -0.279 0.000 1.076 161 C CA -1.476 57.316 59.018 -0.378 0.000 1.416 161 C CB 0.435 27.764 27.740 -0.685 0.000 1.841 161 C HN 0.055 nan 8.230 nan 0.000 0.501 162 P HA -0.203 nan 4.420 nan 0.000 0.216 162 P C 1.554 178.776 177.300 -0.131 0.000 1.150 162 P CA 1.600 64.632 63.100 -0.114 0.000 0.843 162 P CB 0.077 31.739 31.700 -0.064 0.000 0.787 163 Q N -0.691 118.996 119.800 -0.188 0.000 2.444 163 Q HA 0.017 4.358 4.340 0.001 0.000 0.206 163 Q C 0.728 176.621 176.000 -0.178 0.000 0.948 163 Q CA 0.084 55.792 55.803 -0.158 0.000 0.946 163 Q CB -1.051 27.601 28.738 -0.143 0.000 1.027 163 Q HN 0.221 nan 8.270 nan 0.000 0.513 164 L N 2.063 123.146 121.223 -0.233 0.000 2.615 164 L HA -0.006 4.335 4.340 0.001 0.000 0.284 164 L C -0.400 176.399 176.870 -0.118 0.000 1.237 164 L CA 0.663 55.381 54.840 -0.204 0.000 0.905 164 L CB 0.226 42.168 42.059 -0.195 0.000 1.149 164 L HN 0.127 nan 8.230 nan 0.000 0.499 165 I N 6.916 127.430 120.570 -0.094 0.000 2.330 165 I HA 0.280 4.451 4.170 0.001 0.000 0.289 165 I C -0.212 175.879 176.117 -0.043 0.000 1.001 165 I CA -0.313 60.954 61.300 -0.055 0.000 1.193 165 I CB 0.840 38.817 38.000 -0.038 0.000 1.345 165 I HN 0.485 nan 8.210 nan 0.000 0.461 166 I N 7.245 127.796 120.570 -0.032 0.000 2.312 166 I HA 0.239 4.410 4.170 0.001 0.000 0.291 166 I C -0.306 175.806 176.117 -0.009 0.000 1.031 166 I CA -0.546 60.742 61.300 -0.019 0.000 1.293 166 I CB 1.180 39.173 38.000 -0.011 0.000 1.403 166 I HN 0.215 nan 8.210 nan 0.000 0.484 167 V N 8.797 128.708 119.914 -0.005 0.000 2.398 167 V HA 0.299 4.419 4.120 0.001 0.000 0.286 167 V C -2.176 173.922 176.094 0.006 0.000 1.026 167 V CA -1.984 60.315 62.300 -0.001 0.000 0.868 167 V CB 1.453 33.276 31.823 -0.000 0.000 0.982 167 V HN 0.562 nan 8.190 nan 0.000 0.443 168 P HA 0.173 nan 4.420 nan 0.000 0.264 168 P C -2.499 174.791 177.300 -0.016 0.000 1.193 168 P CA -0.695 62.409 63.100 0.006 0.000 0.763 168 P CB -0.080 31.620 31.700 0.000 0.000 0.810 169 P HA 0.074 nan 4.420 nan 0.000 0.269 169 P C -0.454 176.701 177.300 -0.241 0.000 1.217 169 P CA 0.348 63.367 63.100 -0.135 0.000 0.783 169 P CB 0.301 31.952 31.700 -0.082 0.000 0.898 170 N N 0.570 118.877 118.700 -0.655 0.000 2.839 170 N HA 0.194 4.934 4.740 0.001 0.000 0.230 170 N C -0.374 174.426 175.510 -1.183 0.000 1.388 170 N CA -0.200 52.469 53.050 -0.635 0.000 0.747 170 N CB -0.392 37.789 38.487 -0.510 0.000 1.411 170 N HN 0.030 nan 8.380 nan 0.000 0.556 171 F N 0.252 119.810 119.950 -0.652 0.000 2.408 171 F HA -0.020 4.507 4.527 0.001 0.000 0.300 171 F C 1.654 177.258 175.800 -0.328 0.000 1.090 171 F CA 0.613 58.317 58.000 -0.492 0.000 1.427 171 F CB 0.132 39.028 39.000 -0.173 0.000 1.070 171 F HN 0.446 nan 8.300 nan 0.000 0.549 172 D N 0.274 120.590 120.400 -0.140 0.000 2.178 172 D HA -0.121 4.519 4.640 0.001 0.000 0.202 172 D C 1.994 178.226 176.300 -0.114 0.000 0.974 172 D CA 1.022 54.977 54.000 -0.075 0.000 0.841 172 D CB -0.219 40.545 40.800 -0.061 0.000 0.953 172 D HN 0.307 nan 8.370 nan 0.000 0.478 173 K N -0.288 119.944 120.400 -0.280 0.000 2.228 173 K HA -0.032 4.288 4.320 0.001 0.000 0.202 173 K C 2.042 178.600 176.600 -0.069 0.000 1.051 173 K CA 0.481 56.651 56.287 -0.194 0.000 0.960 173 K CB 0.067 32.419 32.500 -0.247 0.000 0.743 173 K HN 0.340 nan 8.250 nan 0.000 0.458 174 Y N 0.115 120.336 120.300 -0.131 0.000 2.286 174 Y HA -0.052 4.498 4.550 0.001 0.000 0.293 174 Y C 2.363 178.380 175.900 0.196 0.000 1.124 174 Y CA 0.124 58.158 58.100 -0.111 0.000 1.178 174 Y CB 0.048 38.342 38.460 -0.276 0.000 1.010 174 Y HN -0.053 nan 8.280 nan 0.000 0.536 175 R N 0.502 121.173 120.500 0.285 0.000 2.081 175 R HA -0.156 4.184 4.340 0.001 0.000 0.235 175 R C 2.569 178.998 176.300 0.215 0.000 1.131 175 R CA 1.183 57.440 56.100 0.263 0.000 0.960 175 R CB -0.470 29.937 30.300 0.178 0.000 0.856 175 R HN 0.309 nan 8.270 nan 0.000 0.436 176 A N 0.461 123.374 122.820 0.155 0.000 1.877 176 A HA -0.119 4.201 4.320 0.001 0.000 0.216 176 A C 2.321 180.003 177.584 0.163 0.000 1.186 176 A CA 1.469 53.582 52.037 0.126 0.000 0.620 176 A CB -0.590 18.455 19.000 0.075 0.000 0.822 176 A HN 0.126 nan 8.150 nan 0.000 0.443 177 V N -0.216 119.829 119.914 0.218 0.000 2.407 177 V HA -0.217 3.903 4.120 0.001 0.000 0.248 177 V C 2.813 179.094 176.094 0.311 0.000 1.055 177 V CA 2.289 64.751 62.300 0.270 0.000 1.049 177 V CB -0.826 31.199 31.823 0.336 0.000 0.662 177 V HN 0.681 nan 8.190 nan 0.000 0.455 178 S N 0.182 116.125 115.700 0.404 0.000 2.368 178 S HA -0.255 4.216 4.470 0.001 0.000 0.225 178 S C 2.301 176.981 174.600 0.133 0.000 1.030 178 S CA 2.280 60.613 58.200 0.222 0.000 0.999 178 S CB -0.331 63.031 63.200 0.269 0.000 0.844 178 S HN 0.661 nan 8.310 nan 0.000 0.459 179 K N 0.945 121.436 120.400 0.152 0.000 2.032 179 K HA -0.075 4.245 4.320 0.001 0.000 0.209 179 K C 1.851 178.506 176.600 0.090 0.000 1.048 179 K CA 1.873 58.232 56.287 0.121 0.000 0.927 179 K CB -1.328 31.239 32.500 0.112 0.000 0.712 179 K HN 0.765 nan 8.250 nan 0.000 0.441 180 E N 0.074 120.327 120.200 0.088 0.000 2.070 180 E HA -0.142 4.208 4.350 0.001 0.000 0.197 180 E C 2.137 178.752 176.600 0.026 0.000 1.004 180 E CA 1.427 57.863 56.400 0.061 0.000 0.805 180 E CB -0.303 29.439 29.700 0.070 0.000 0.744 180 E HN 0.308 nan 8.360 nan 0.000 0.451 181 V N 1.443 121.364 119.914 0.013 0.000 2.295 181 V HA -0.285 3.836 4.120 0.001 0.000 0.246 181 V C 2.102 178.136 176.094 -0.099 0.000 1.049 181 V CA 1.834 64.097 62.300 -0.061 0.000 1.024 181 V CB -0.411 31.344 31.823 -0.114 0.000 0.648 181 V HN 0.214 nan 8.190 nan 0.000 0.447 182 K N -0.195 120.181 120.400 -0.040 0.000 2.103 182 K HA -0.258 4.062 4.320 0.001 0.000 0.207 182 K C 2.222 178.789 176.600 -0.056 0.000 1.048 182 K CA 1.770 58.034 56.287 -0.038 0.000 0.930 182 K CB -0.225 32.407 32.500 0.221 0.000 0.716 182 K HN 0.543 nan 8.250 nan 0.000 0.444 183 E N 1.011 121.218 120.200 0.012 0.000 2.118 183 E HA -0.201 4.149 4.350 0.001 0.000 0.195 183 E C 1.922 178.510 176.600 -0.020 0.000 0.992 183 E CA 1.047 57.461 56.400 0.024 0.000 0.804 183 E CB 0.015 29.738 29.700 0.038 0.000 0.741 183 E HN 0.283 nan 8.360 nan 0.000 0.458 184 I N 0.563 121.105 120.570 -0.047 0.000 2.286 184 I HA -0.252 3.918 4.170 0.001 0.000 0.245 184 I C 2.229 178.322 176.117 -0.040 0.000 1.104 184 I CA 0.676 61.960 61.300 -0.026 0.000 1.397 184 I CB -0.104 37.877 38.000 -0.031 0.000 1.072 184 I HN 0.174 nan 8.210 nan 0.000 0.417 185 L N 0.523 121.605 121.223 -0.235 0.000 2.201 185 L HA -0.149 4.192 4.340 0.001 0.000 0.212 185 L C 2.767 179.414 176.870 -0.371 0.000 1.105 185 L CA 0.954 55.546 54.840 -0.413 0.000 0.775 185 L CB -0.746 40.741 42.059 -0.952 0.000 0.913 185 L HN 0.225 nan 8.230 nan 0.000 0.440 186 A N -0.200 122.466 122.820 -0.258 0.000 1.930 186 A HA -0.211 4.109 4.320 0.001 0.000 0.217 186 A C 1.907 179.493 177.584 0.003 0.000 1.175 186 A CA 1.679 53.733 52.037 0.029 0.000 0.627 186 A CB -0.413 18.676 19.000 0.148 0.000 0.815 186 A HN 0.284 nan 8.150 nan 0.000 0.443 187 D N -1.248 119.091 120.400 -0.101 0.000 2.149 187 D HA -0.160 4.480 4.640 0.001 0.000 0.198 187 D C 1.423 177.499 176.300 -0.373 0.000 0.990 187 D CA 1.462 55.313 54.000 -0.249 0.000 0.839 187 D CB -0.260 40.283 40.800 -0.428 0.000 0.948 187 D HN 0.666 nan 8.370 nan 0.000 0.460 188 Y N -0.785 119.459 120.300 -0.093 0.000 2.490 188 Y HA 0.142 4.693 4.550 0.001 0.000 0.285 188 Y C 0.317 176.196 175.900 -0.036 0.000 1.117 188 Y CA 0.224 58.203 58.100 -0.201 0.000 1.262 188 Y CB 0.657 38.890 38.460 -0.377 0.000 1.043 188 Y HN -0.198 nan 8.280 nan 0.000 0.553 189 D N -0.611 119.872 120.400 0.138 0.000 2.312 189 D HA 0.125 4.765 4.640 0.001 0.000 0.229 189 D C -2.500 173.956 176.300 0.261 0.000 1.337 189 D CA -1.963 52.150 54.000 0.188 0.000 0.964 189 D CB 1.417 42.340 40.800 0.205 0.000 1.456 189 D HN -0.175 nan 8.370 nan 0.000 0.547 190 P HA -0.040 nan 4.420 nan 0.000 0.228 190 P C 0.017 177.439 177.300 0.202 0.000 1.151 190 P CA 0.512 63.741 63.100 0.216 0.000 0.770 190 P CB 0.370 32.151 31.700 0.135 0.000 0.786 191 N N -0.013 118.797 118.700 0.183 0.000 2.328 191 N HA 0.106 4.846 4.740 0.001 0.000 0.247 191 N C 0.367 175.930 175.510 0.089 0.000 1.165 191 N CA -0.472 52.630 53.050 0.086 0.000 0.873 191 N CB -0.371 38.159 38.487 0.071 0.000 1.125 191 N HN 0.252 nan 8.380 nan 0.000 0.513 192 F N 0.305 120.295 119.950 0.066 0.000 2.539 192 F HA 0.278 4.806 4.527 0.001 0.000 0.340 192 F C 0.587 176.435 175.800 0.080 0.000 1.185 192 F CA -0.766 57.281 58.000 0.077 0.000 1.333 192 F CB 0.596 39.635 39.000 0.065 0.000 1.152 192 F HN -0.173 nan 8.300 nan 0.000 0.602 193 M N 3.877 123.551 119.600 0.123 0.000 2.066 193 M HA 0.575 5.055 4.480 0.001 0.000 0.340 193 M C -1.014 175.380 176.300 0.156 0.000 1.053 193 M CA -0.658 54.653 55.300 0.018 0.000 0.983 193 M CB 0.963 33.639 32.600 0.127 0.000 1.520 193 M HN 0.909 nan 8.290 nan 0.000 0.428 194 A N 6.051 128.864 122.820 -0.012 0.000 2.316 194 A HA 0.369 4.690 4.320 0.001 0.000 0.311 194 A C 0.743 178.392 177.584 0.109 0.000 1.339 194 A CA -0.630 51.494 52.037 0.145 0.000 0.960 194 A CB 0.287 19.369 19.000 0.137 0.000 1.152 194 A HN 0.983 nan 8.150 nan 0.000 0.547 195 M N 1.503 121.187 119.600 0.140 0.000 2.254 195 M HA 0.006 4.487 4.480 0.001 0.000 0.265 195 M C 1.085 177.445 176.300 0.101 0.000 1.066 195 M CA 1.441 56.824 55.300 0.137 0.000 1.123 195 M CB -1.487 31.221 32.600 0.180 0.000 1.388 195 M HN 0.933 nan 8.290 nan 0.000 0.425 196 S N -1.836 113.916 115.700 0.088 0.000 2.930 196 S HA 0.457 4.927 4.470 0.001 0.000 0.306 196 S C 0.539 175.200 174.600 0.101 0.000 1.238 196 S CA -0.867 57.396 58.200 0.104 0.000 1.000 196 S CB 0.803 64.061 63.200 0.097 0.000 1.342 196 S HN 0.178 nan 8.310 nan 0.000 0.575 197 L N 1.197 122.517 121.223 0.161 0.000 2.240 197 L HA 0.152 4.492 4.340 0.001 0.000 0.211 197 L C 1.222 177.996 176.870 -0.160 0.000 1.106 197 L CA 1.509 56.449 54.840 0.167 0.000 0.793 197 L CB -0.621 41.738 42.059 0.500 0.000 0.927 197 L HN 0.830 nan 8.230 nan 0.000 0.446 198 D N -0.835 119.447 120.400 -0.197 0.000 2.431 198 D HA 0.018 4.658 4.640 0.001 0.000 0.213 198 D C 0.276 176.395 176.300 -0.303 0.000 1.130 198 D CA -0.146 53.587 54.000 -0.446 0.000 0.834 198 D CB 0.140 40.751 40.800 -0.316 0.000 0.985 198 D HN 0.511 nan 8.370 nan 0.000 0.504 199 E N -0.667 119.416 120.200 -0.194 0.000 2.383 199 E HA 0.743 5.093 4.350 0.001 0.000 0.275 199 E C -1.517 174.989 176.600 -0.157 0.000 0.918 199 E CA -1.485 54.778 56.400 -0.230 0.000 0.764 199 E CB 2.289 31.907 29.700 -0.138 0.000 1.252 199 E HN 0.053 nan 8.360 nan 0.000 0.449 200 A N 1.435 124.085 122.820 -0.283 0.000 2.612 200 A HA 0.605 4.926 4.320 0.001 0.000 0.293 200 A C -2.120 175.360 177.584 -0.174 0.000 1.075 200 A CA -0.777 51.219 52.037 -0.069 0.000 0.680 200 A CB 1.101 20.153 19.000 0.087 0.000 1.279 200 A HN 0.553 nan 8.150 nan 0.000 0.411 201 Y N -0.011 120.389 120.300 0.168 0.000 2.377 201 Y HA 0.685 5.236 4.550 0.001 0.000 0.339 201 Y C -0.403 175.595 175.900 0.163 0.000 1.011 201 Y CA -0.485 57.709 58.100 0.158 0.000 1.093 201 Y CB 1.995 40.542 38.460 0.145 0.000 1.201 201 Y HN 0.553 nan 8.280 nan 0.000 0.455 202 L N 3.089 124.465 121.223 0.255 0.000 2.401 202 L HA 0.432 4.772 4.340 0.001 0.000 0.266 202 L C -0.679 176.285 176.870 0.155 0.000 0.991 202 L CA -0.734 54.222 54.840 0.193 0.000 0.818 202 L CB 1.790 43.894 42.059 0.075 0.000 1.321 202 L HN 0.548 nan 8.230 nan 0.000 0.413 203 N N 2.702 121.490 118.700 0.147 0.000 2.558 203 N HA 0.291 5.031 4.740 0.001 0.000 0.242 203 N C 0.333 175.908 175.510 0.109 0.000 0.979 203 N CA -0.363 52.755 53.050 0.114 0.000 0.931 203 N CB 0.990 39.544 38.487 0.112 0.000 1.122 203 N HN 0.711 nan 8.380 nan 0.000 0.508 204 I N 0.218 120.840 120.570 0.088 0.000 3.735 204 I HA 0.113 4.284 4.170 0.001 0.000 0.310 204 I C 0.984 177.167 176.117 0.109 0.000 1.270 204 I CA -0.132 61.234 61.300 0.111 0.000 1.207 204 I CB -0.195 37.846 38.000 0.069 0.000 1.013 204 I HN 0.105 nan 8.210 nan 0.000 0.452 205 T N 1.776 116.374 114.554 0.072 0.000 2.597 205 T HA -0.287 4.063 4.350 0.001 0.000 0.267 205 T C 1.817 176.536 174.700 0.032 0.000 1.053 205 T CA 2.453 64.578 62.100 0.042 0.000 1.165 205 T CB -0.223 68.668 68.868 0.038 0.000 0.863 205 T HN 0.463 nan 8.240 nan 0.000 0.427 206 K N -0.477 119.956 120.400 0.054 0.000 2.057 206 K HA -0.188 4.133 4.320 0.001 0.000 0.207 206 K C 2.291 178.902 176.600 0.017 0.000 1.049 206 K CA 1.605 57.915 56.287 0.038 0.000 0.931 206 K CB -0.184 32.354 32.500 0.063 0.000 0.714 206 K HN 0.482 nan 8.250 nan 0.000 0.440 207 H N 0.452 119.511 119.070 -0.018 0.000 2.352 207 H HA -0.081 4.476 4.556 0.001 0.000 0.299 207 H C 1.823 177.034 175.328 -0.195 0.000 1.097 207 H CA 1.910 57.917 56.048 -0.069 0.000 1.311 207 H CB -0.097 29.687 29.762 0.038 0.000 1.377 207 H HN 0.123 nan 8.280 nan 0.000 0.504 208 L N 0.170 121.322 121.223 -0.117 0.000 2.046 208 L HA -0.150 4.190 4.340 0.001 0.000 0.208 208 L C 2.481 179.194 176.870 -0.262 0.000 1.077 208 L CA 1.320 56.043 54.840 -0.195 0.000 0.747 208 L CB -0.342 41.680 42.059 -0.062 0.000 0.896 208 L HN 0.346 nan 8.230 nan 0.000 0.432 209 E N 0.180 120.273 120.200 -0.178 0.000 2.209 209 E HA -0.231 4.120 4.350 0.001 0.000 0.196 209 E C 1.975 178.445 176.600 -0.217 0.000 0.993 209 E CA 1.222 57.532 56.400 -0.150 0.000 0.819 209 E CB -0.083 29.568 29.700 -0.081 0.000 0.745 209 E HN 0.603 nan 8.360 nan 0.000 0.477 210 E N 0.138 120.131 120.200 -0.345 0.000 2.075 210 E HA -0.013 4.338 4.350 0.001 0.000 0.190 210 E C 2.152 178.151 176.600 -1.001 0.000 0.969 210 E CA 0.159 56.298 56.400 -0.435 0.000 0.815 210 E CB -0.043 29.481 29.700 -0.292 0.000 0.776 210 E HN 0.036 nan 8.360 nan 0.000 0.457 211 R N 1.575 121.211 120.500 -1.440 0.000 2.159 211 R HA -0.217 4.123 4.340 0.001 0.000 0.237 211 R C 2.250 178.168 176.300 -0.637 0.000 1.131 211 R CA 1.403 56.555 56.100 -1.580 0.000 0.982 211 R CB -0.081 29.549 30.300 -1.117 0.000 0.868 211 R HN 0.177 nan 8.270 nan 0.000 0.453 212 Q N 0.334 119.877 119.800 -0.427 0.000 2.133 212 Q HA -0.198 4.143 4.340 0.001 0.000 0.208 212 Q C 0.618 176.562 176.000 -0.093 0.000 0.991 212 Q CA 1.998 57.685 55.803 -0.192 0.000 0.867 212 Q CB 0.005 28.655 28.738 -0.147 0.000 0.911 212 Q HN 0.492 nan 8.270 nan 0.000 0.417 213 N N -1.016 117.641 118.700 -0.072 0.000 2.280 213 N HA -0.016 4.725 4.740 0.001 0.000 0.192 213 N C -0.658 175.000 175.510 0.247 0.000 1.109 213 N CA 0.133 53.230 53.050 0.079 0.000 0.855 213 N CB 0.109 38.652 38.487 0.092 0.000 0.974 213 N HN 0.168 nan 8.380 nan 0.000 0.482 214 W N 3.305 124.598 121.300 -0.012 0.000 2.210 214 W HA 0.237 4.898 4.660 0.001 0.000 0.330 214 W C -1.776 174.746 176.519 0.006 0.000 1.334 214 W CA -1.818 55.526 57.345 -0.000 0.000 1.227 214 W CB -0.648 28.816 29.460 0.006 0.000 1.178 214 W HN -0.003 nan 8.180 nan 0.000 0.560 215 P HA 0.089 nan 4.420 nan 0.000 0.279 215 P C 0.726 178.077 177.300 0.085 0.000 1.276 215 P CA -0.339 62.821 63.100 0.099 0.000 0.801 215 P CB 0.862 32.588 31.700 0.043 0.000 1.127 216 E N -0.027 120.193 120.200 0.035 0.000 2.130 216 E HA -0.244 4.106 4.350 0.001 0.000 0.196 216 E C 0.649 177.211 176.600 -0.064 0.000 0.998 216 E CA 1.396 57.791 56.400 -0.009 0.000 0.806 216 E CB -0.182 29.487 29.700 -0.051 0.000 0.738 216 E HN 0.302 nan 8.360 nan 0.000 0.459 217 D N 0.009 120.375 120.400 -0.057 0.000 2.378 217 D HA -0.069 4.572 4.640 0.001 0.000 0.222 217 D C 0.877 177.170 176.300 -0.013 0.000 0.980 217 D CA 0.765 54.739 54.000 -0.042 0.000 0.907 217 D CB 0.101 40.956 40.800 0.091 0.000 0.899 217 D HN 0.200 nan 8.370 nan 0.000 0.527 218 K N 0.049 120.428 120.400 -0.036 0.000 2.372 218 K HA 0.222 4.543 4.320 0.001 0.000 0.200 218 K C 0.610 177.278 176.600 0.113 0.000 1.022 218 K CA -0.009 56.218 56.287 -0.099 0.000 1.125 218 K CB 0.897 33.194 32.500 -0.339 0.000 0.855 218 K HN -0.063 nan 8.250 nan 0.000 0.524 219 R N 0.681 121.278 120.500 0.162 0.000 2.599 219 R HA 0.165 4.505 4.340 0.001 0.000 0.451 219 R C -0.470 176.001 176.300 0.284 0.000 0.988 219 R CA -0.473 55.864 56.100 0.394 0.000 1.085 219 R CB 0.620 31.157 30.300 0.395 0.000 1.452 219 R HN -0.164 nan 8.270 nan 0.000 0.596 220 R N 0.926 121.386 120.500 -0.066 0.000 2.437 220 R HA 0.367 4.707 4.340 0.001 0.000 0.310 220 R C -1.682 174.423 176.300 -0.325 0.000 0.955 220 R CA -0.509 55.426 56.100 -0.275 0.000 0.851 220 R CB 0.543 30.328 30.300 -0.859 0.000 1.161 220 R HN -0.053 nan 8.270 nan 0.000 0.446 221 Y N 3.669 124.051 120.300 0.137 0.000 2.477 221 Y HA 0.340 4.891 4.550 0.001 0.000 0.347 221 Y C -0.551 175.578 175.900 0.383 0.000 0.981 221 Y CA -1.321 56.997 58.100 0.363 0.000 1.033 221 Y CB 1.401 40.183 38.460 0.537 0.000 1.245 221 Y HN 0.543 nan 8.280 nan 0.000 0.455 222 F N 5.210 125.408 119.950 0.415 0.000 2.571 222 F HA 0.163 4.690 4.527 0.001 0.000 0.390 222 F C -0.041 175.996 175.800 0.395 0.000 1.043 222 F CA -0.221 57.970 58.000 0.319 0.000 1.164 222 F CB -0.133 39.010 39.000 0.239 0.000 1.049 222 F HN 0.454 nan 8.300 nan 0.000 0.552 223 I N 7.097 127.535 120.570 -0.220 0.000 2.499 223 I HA 0.241 4.411 4.170 0.001 0.000 0.296 223 I C -0.523 175.197 176.117 -0.661 0.000 0.992 223 I CA -0.813 60.458 61.300 -0.048 0.000 1.297 223 I CB 0.619 38.645 38.000 0.044 0.000 1.410 223 I HN 0.483 nan 8.210 nan 0.000 0.507 224 K N 8.973 129.161 120.400 -0.353 0.000 2.267 224 K HA 0.445 4.765 4.320 0.001 0.000 0.282 224 K C -0.849 175.665 176.600 -0.143 0.000 1.078 224 K CA -0.183 55.911 56.287 -0.322 0.000 0.903 224 K CB 1.273 33.723 32.500 -0.084 0.000 1.111 224 K HN 0.659 nan 8.250 nan 0.000 0.475 230 E N 3.780 124.004 120.200 0.040 0.000 2.042 230 E HA 0.384 4.734 4.350 0.001 0.000 0.260 230 E C -0.564 176.055 176.600 0.032 0.000 0.975 230 E CA -0.240 56.179 56.400 0.032 0.000 0.799 230 E CB 0.466 30.181 29.700 0.025 0.000 1.131 230 E HN 0.636 nan 8.360 nan 0.000 0.423 231 N N 1.605 120.327 118.700 0.036 0.000 2.354 231 N HA 0.058 4.798 4.740 0.001 0.000 0.287 231 N C -0.884 174.644 175.510 0.029 0.000 1.016 231 N CA -1.081 51.990 53.050 0.034 0.000 0.871 231 N CB 1.232 39.746 38.487 0.045 0.000 1.299 231 N HN 0.081 nan 8.380 nan 0.000 0.482 232 D N 0.797 121.210 120.400 0.022 0.000 2.597 232 D HA 0.049 4.689 4.640 0.001 0.000 0.228 232 D C -0.722 175.590 176.300 0.020 0.000 1.120 232 D CA -0.102 53.909 54.000 0.019 0.000 1.083 232 D CB -0.706 40.103 40.800 0.014 0.000 1.116 232 D HN 0.283 nan 8.370 nan 0.000 0.487 233 N N 2.197 120.913 118.700 0.026 0.000 2.419 233 N HA 0.271 5.011 4.740 0.001 0.000 0.277 233 N C -2.402 173.122 175.510 0.024 0.000 1.006 233 N CA -1.504 51.561 53.050 0.026 0.000 0.923 233 N CB 1.333 39.841 38.487 0.035 0.000 1.140 233 N HN 0.123 nan 8.380 nan 0.000 0.488 234 P HA 0.060 nan 4.420 nan 0.000 0.265 234 P C 0.313 177.626 177.300 0.022 0.000 1.187 234 P CA 0.019 63.130 63.100 0.018 0.000 0.766 234 P CB 0.707 32.415 31.700 0.013 0.000 0.820 235 G N 2.240 111.053 108.800 0.021 0.000 3.194 235 G HA2 0.208 4.168 3.960 0.001 0.000 0.160 235 G HA3 0.208 4.168 3.960 0.001 0.000 0.160 235 G C 0.433 175.346 174.900 0.021 0.000 1.267 235 G CA -0.453 44.661 45.100 0.023 0.000 0.962 235 G HN 0.501 nan 8.290 nan 0.000 0.612 236 K N 0.407 120.820 120.400 0.022 0.000 2.525 236 K HA 0.044 4.365 4.320 0.001 0.000 0.192 236 K C 1.439 178.051 176.600 0.019 0.000 1.029 236 K CA 1.368 57.667 56.287 0.021 0.000 1.029 236 K CB 0.148 32.661 32.500 0.022 0.000 0.814 236 K HN 0.416 nan 8.250 nan 0.000 0.503 237 E N 1.279 121.489 120.200 0.017 0.000 2.516 237 E HA -0.079 4.271 4.350 0.001 0.000 0.199 237 E C 1.429 178.036 176.600 0.013 0.000 1.069 237 E CA 0.521 56.930 56.400 0.015 0.000 0.876 237 E CB -0.359 29.349 29.700 0.014 0.000 0.843 237 E HN 0.213 nan 8.360 nan 0.000 0.530 238 V N 1.998 121.920 119.914 0.013 0.000 3.141 238 V HA -0.160 3.961 4.120 0.001 0.000 0.265 238 V C 1.607 177.708 176.094 0.012 0.000 1.126 238 V CA 1.121 63.428 62.300 0.011 0.000 1.141 238 V CB -0.794 31.036 31.823 0.011 0.000 0.743 238 V HN 0.230 nan 8.190 nan 0.000 0.492 239 N N 0.846 119.555 118.700 0.016 0.000 2.443 239 N HA -0.140 4.600 4.740 0.001 0.000 0.184 239 N C 1.674 177.195 175.510 0.019 0.000 1.037 239 N CA 0.976 54.038 53.050 0.020 0.000 0.896 239 N CB -0.179 38.322 38.487 0.024 0.000 0.959 239 N HN 0.544 nan 8.380 nan 0.000 0.442 240 K N 0.255 120.663 120.400 0.014 0.000 2.365 240 K HA 0.071 4.391 4.320 0.001 0.000 0.199 240 K C 1.466 178.068 176.600 0.004 0.000 1.045 240 K CA 0.423 56.716 56.287 0.010 0.000 0.962 240 K CB 0.120 32.624 32.500 0.006 0.000 0.759 240 K HN 0.178 nan 8.250 nan 0.000 0.469 241 L N 1.257 122.481 121.223 0.002 0.000 2.558 241 L HA 0.022 4.362 4.340 0.001 0.000 0.225 241 L C 1.015 177.878 176.870 -0.012 0.000 1.128 241 L CA -0.316 54.520 54.840 -0.006 0.000 0.868 241 L CB -0.108 41.948 42.059 -0.006 0.000 1.006 241 L HN 0.087 nan 8.230 nan 0.000 0.454 242 S N -0.920 114.778 115.700 -0.004 0.000 2.593 242 S HA 0.032 4.502 4.470 0.001 0.000 0.269 242 S C 1.235 175.808 174.600 -0.044 0.000 1.334 242 S CA -0.633 57.560 58.200 -0.013 0.000 1.015 242 S CB 1.078 64.288 63.200 0.018 0.000 0.912 242 S HN 0.112 nan 8.310 nan 0.000 0.541 243 E N 1.155 121.289 120.200 -0.110 0.000 2.130 243 E HA -0.195 4.156 4.350 0.001 0.000 0.196 243 E C 1.576 178.022 176.600 -0.256 0.000 0.998 243 E CA 1.688 57.957 56.400 -0.219 0.000 0.806 243 E CB -0.467 29.024 29.700 -0.349 0.000 0.738 243 E HN 0.768 nan 8.360 nan 0.000 0.459 244 H N -0.183 118.886 119.070 -0.002 0.000 2.551 244 H HA 0.136 4.692 4.556 0.001 0.000 0.266 244 H C 1.291 176.617 175.328 -0.004 0.000 0.964 244 H CA 0.527 56.574 56.048 -0.002 0.000 1.180 244 H CB 0.525 30.288 29.762 0.000 0.000 1.408 244 H HN 0.340 nan 8.280 nan 0.000 0.563 245 E N 0.118 120.367 120.200 0.081 0.000 2.434 245 E HA 0.089 4.439 4.350 0.001 0.000 0.207 245 E C 1.765 178.374 176.600 0.016 0.000 0.929 245 E CA -0.344 56.084 56.400 0.047 0.000 1.001 245 E CB 0.800 30.524 29.700 0.040 0.000 1.016 245 E HN 0.227 nan 8.360 nan 0.000 0.502 246 R N 1.245 121.746 120.500 0.001 0.000 2.171 246 R HA -0.136 4.205 4.340 0.001 0.000 0.226 246 R C 2.379 178.671 176.300 -0.013 0.000 1.113 246 R CA 2.005 58.098 56.100 -0.012 0.000 0.887 246 R CB -0.564 29.721 30.300 -0.024 0.000 0.830 246 R HN 0.005 nan 8.270 nan 0.000 0.432 247 S N 0.792 116.483 115.700 -0.015 0.000 2.440 247 S HA -0.133 4.338 4.470 0.001 0.000 0.238 247 S C 1.934 176.522 174.600 -0.020 0.000 1.010 247 S CA 1.472 59.661 58.200 -0.017 0.000 0.972 247 S CB -0.370 62.821 63.200 -0.015 0.000 0.774 247 S HN 0.372 nan 8.310 nan 0.000 0.501 248 I N -0.358 120.205 120.570 -0.012 0.000 2.716 248 I HA 0.140 4.310 4.170 0.001 0.000 0.259 248 I C 2.148 178.243 176.117 -0.037 0.000 1.172 248 I CA 0.678 61.965 61.300 -0.021 0.000 1.478 248 I CB -1.075 36.925 38.000 -0.001 0.000 1.104 248 I HN 0.086 nan 8.210 nan 0.000 0.439 249 S N 2.150 117.834 115.700 -0.026 0.000 2.381 249 S HA -0.114 4.356 4.470 0.001 0.000 0.230 249 S C 0.093 174.660 174.600 -0.054 0.000 1.052 249 S CA 2.439 60.620 58.200 -0.031 0.000 1.068 249 S CB -1.393 61.796 63.200 -0.019 0.000 0.918 249 S HN 0.495 nan 8.310 nan 0.000 0.448 250 P HA 0.048 nan 4.420 nan 0.000 0.229 250 P C 1.146 178.369 177.300 -0.129 0.000 1.160 250 P CA 0.733 63.788 63.100 -0.077 0.000 0.777 250 P CB -0.179 31.486 31.700 -0.058 0.000 0.814 251 L N -1.507 119.631 121.223 -0.142 0.000 2.446 251 L HA 0.102 4.442 4.340 0.001 0.000 0.219 251 L C 1.307 177.957 176.870 -0.367 0.000 1.116 251 L CA -0.085 54.617 54.840 -0.229 0.000 0.844 251 L CB -0.469 41.498 42.059 -0.152 0.000 0.970 251 L HN -0.082 nan 8.230 nan 0.000 0.457 252 L N -0.605 120.476 121.223 -0.236 0.000 2.467 252 L HA 0.117 4.458 4.340 0.001 0.000 0.270 252 L C -0.009 176.685 176.870 -0.293 0.000 1.205 252 L CA 0.092 54.813 54.840 -0.198 0.000 0.828 252 L CB 0.222 42.248 42.059 -0.054 0.000 1.101 252 L HN -0.156 nan 8.230 nan 0.000 0.479 277 P HA -0.082 nan 4.420 nan 0.000 0.223 277 P C -0.164 177.152 177.300 0.026 0.000 1.144 277 P CA 0.841 63.957 63.100 0.026 0.000 0.783 277 P CB 0.197 31.913 31.700 0.026 0.000 0.771 278 Q N -1.473 118.343 119.800 0.027 0.000 2.494 278 Q HA -0.184 4.156 4.340 0.001 0.000 0.272 278 Q C -0.283 175.736 176.000 0.032 0.000 1.145 278 Q CA 0.405 56.225 55.803 0.029 0.000 0.943 278 Q CB -2.434 26.321 28.738 0.028 0.000 1.338 278 Q HN 0.566 nan 8.270 nan 0.000 0.492 279 I N -1.420 119.169 120.570 0.031 0.000 2.371 279 I HA 0.485 4.656 4.170 0.001 0.000 0.290 279 I C 0.001 176.145 176.117 0.044 0.000 1.028 279 I CA -0.823 60.498 61.300 0.036 0.000 1.345 279 I CB 0.531 38.551 38.000 0.032 0.000 1.407 279 I HN 0.139 nan 8.210 nan 0.000 0.501 280 L N 5.530 126.787 121.223 0.057 0.000 2.376 280 L HA 0.539 4.880 4.340 0.001 0.000 0.267 280 L C 0.100 177.030 176.870 0.100 0.000 1.035 280 L CA -0.892 53.996 54.840 0.080 0.000 0.800 280 L CB 1.118 43.236 42.059 0.099 0.000 1.290 280 L HN 0.664 nan 8.230 nan 0.000 0.462 281 Q N 0.359 120.249 119.800 0.151 0.000 2.306 281 Q HA 0.313 4.653 4.340 0.001 0.000 0.265 281 Q C -1.008 175.115 176.000 0.205 0.000 1.022 281 Q CA -1.041 54.881 55.803 0.199 0.000 0.853 281 Q CB 1.946 30.878 28.738 0.324 0.000 1.327 281 Q HN 0.431 nan 8.270 nan 0.000 0.449 282 N N 1.065 119.836 118.700 0.118 0.000 2.395 282 N HA 0.059 4.800 4.740 0.001 0.000 0.246 282 N C -0.765 174.775 175.510 0.050 0.000 1.246 282 N CA 0.393 53.470 53.050 0.045 0.000 0.879 282 N CB 0.572 39.043 38.487 -0.026 0.000 1.098 282 N HN 0.599 nan 8.380 nan 0.000 0.444 283 S N -1.546 114.163 115.700 0.015 0.000 2.550 283 S HA 0.683 5.154 4.470 0.001 0.000 0.270 283 S C -0.559 173.966 174.600 -0.124 0.000 1.145 283 S CA -1.017 57.190 58.200 0.012 0.000 0.852 283 S CB 1.013 64.259 63.200 0.077 0.000 1.119 283 S HN 0.391 nan 8.310 nan 0.000 0.465 284 V N -0.745 119.065 119.914 -0.174 0.000 2.919 284 V HA 0.975 5.096 4.120 0.001 0.000 0.316 284 V C -0.638 175.204 176.094 -0.420 0.000 1.077 284 V CA -0.847 61.227 62.300 -0.376 0.000 0.977 284 V CB 1.429 32.887 31.823 -0.608 0.000 1.039 284 V HN 0.853 nan 8.190 nan 0.000 0.441 285 V N 2.605 122.199 119.914 -0.533 0.000 2.628 285 V HA 0.630 4.750 4.120 0.001 0.000 0.306 285 V C -0.778 174.938 176.094 -0.629 0.000 1.045 285 V CA -0.243 61.814 62.300 -0.404 0.000 0.905 285 V CB 1.562 33.238 31.823 -0.244 0.000 0.997 285 V HN 0.798 nan 8.190 nan 0.000 0.436 286 F N 1.379 121.329 119.950 0.001 0.000 2.522 286 F HA 0.755 5.282 4.527 0.001 0.000 0.324 286 F C 1.051 176.871 175.800 0.033 0.000 1.077 286 F CA -0.390 57.608 58.000 -0.002 0.000 0.944 286 F CB 1.646 40.654 39.000 0.014 0.000 1.175 286 F HN 0.639 nan 8.300 nan 0.000 0.468 287 G N -0.070 108.831 108.800 0.168 0.000 2.486 287 G HA2 0.321 4.281 3.960 0.001 0.000 0.272 287 G HA3 0.321 4.281 3.960 0.001 0.000 0.272 287 G C 0.819 175.789 174.900 0.117 0.000 1.426 287 G CA 0.260 45.423 45.100 0.104 0.000 1.058 287 G HN 0.719 nan 8.290 nan 0.000 0.531 288 T N -2.733 111.855 114.554 0.056 0.000 3.014 288 T HA 0.187 4.537 4.350 0.001 0.000 0.250 288 T C 1.520 176.215 174.700 -0.008 0.000 1.060 288 T CA 0.720 62.829 62.100 0.014 0.000 1.040 288 T CB -0.348 68.507 68.868 -0.023 0.000 0.971 288 T HN 0.769 nan 8.240 nan 0.000 0.497 289 S N 1.046 116.746 115.700 0.000 0.000 2.589 289 S HA 0.594 5.064 4.470 0.001 0.000 0.265 289 S C 1.830 176.422 174.600 -0.014 0.000 1.342 289 S CA -0.244 57.947 58.200 -0.016 0.000 1.005 289 S CB 0.764 63.953 63.200 -0.019 0.000 0.909 289 S HN 0.460 nan 8.310 nan 0.000 0.555 290 A N 1.164 123.966 122.820 -0.030 0.000 1.883 290 A HA -0.126 4.195 4.320 0.001 0.000 0.217 290 A C 2.401 179.950 177.584 -0.059 0.000 1.186 290 A CA 1.549 53.562 52.037 -0.039 0.000 0.624 290 A CB -1.061 17.911 19.000 -0.047 0.000 0.822 290 A HN 0.887 nan 8.150 nan 0.000 0.444 291 Q N -0.685 119.081 119.800 -0.057 0.000 2.096 291 Q HA -0.186 4.154 4.340 0.001 0.000 0.204 291 Q C 1.927 177.899 176.000 -0.047 0.000 0.982 291 Q CA 1.421 57.188 55.803 -0.061 0.000 0.850 291 Q CB -0.279 28.426 28.738 -0.056 0.000 0.901 291 Q HN 0.651 nan 8.270 nan 0.000 0.422 292 E N 0.184 120.378 120.200 -0.009 0.000 2.072 292 E HA -0.103 4.248 4.350 0.001 0.000 0.191 292 E C 2.235 178.813 176.600 -0.036 0.000 0.985 292 E CA 0.607 57.036 56.400 0.048 0.000 0.801 292 E CB -0.118 29.644 29.700 0.103 0.000 0.750 292 E HN 0.134 nan 8.360 nan 0.000 0.452 293 V N 1.049 120.928 119.914 -0.058 0.000 2.343 293 V HA -0.206 3.914 4.120 0.001 0.000 0.247 293 V C 2.506 178.382 176.094 -0.363 0.000 1.051 293 V CA 1.309 63.522 62.300 -0.145 0.000 1.036 293 V CB -0.397 31.395 31.823 -0.053 0.000 0.654 293 V HN 0.070 nan 8.190 nan 0.000 0.451 294 V N -0.620 119.128 119.914 -0.277 0.000 2.809 294 V HA -0.188 3.933 4.120 0.001 0.000 0.256 294 V C 2.309 178.213 176.094 -0.316 0.000 1.080 294 V CA 1.592 63.704 62.300 -0.313 0.000 1.102 294 V CB -0.643 31.059 31.823 -0.203 0.000 0.705 294 V HN 0.530 nan 8.190 nan 0.000 0.475 295 K N -0.086 120.149 120.400 -0.276 0.000 2.103 295 K HA -0.149 4.171 4.320 0.001 0.000 0.204 295 K C 2.212 178.430 176.600 -0.636 0.000 1.052 295 K CA 1.209 57.341 56.287 -0.258 0.000 0.945 295 K CB -0.051 32.432 32.500 -0.029 0.000 0.722 295 K HN 0.498 nan 8.250 nan 0.000 0.443 296 E N 1.152 120.731 120.200 -1.035 0.000 2.077 296 E HA -0.193 4.158 4.350 0.001 0.000 0.193 296 E C 1.901 178.062 176.600 -0.732 0.000 0.989 296 E CA 1.065 56.598 56.400 -1.446 0.000 0.800 296 E CB 0.029 29.184 29.700 -0.909 0.000 0.746 296 E HN 0.219 nan 8.360 nan 0.000 0.452 297 I N 0.454 120.624 120.570 -0.667 0.000 2.142 297 I HA -0.303 3.867 4.170 0.001 0.000 0.240 297 I C 2.676 178.592 176.117 -0.334 0.000 1.078 297 I CA 1.289 62.260 61.300 -0.549 0.000 1.343 297 I CB -0.330 37.274 38.000 -0.661 0.000 1.046 297 I HN 0.091 nan 8.210 nan 0.000 0.405 298 R N 0.024 120.353 120.500 -0.286 0.000 2.091 298 R HA -0.209 4.132 4.340 0.001 0.000 0.238 298 R C 2.346 178.581 176.300 -0.109 0.000 1.136 298 R CA 1.734 57.729 56.100 -0.175 0.000 0.959 298 R CB -0.575 29.646 30.300 -0.131 0.000 0.856 298 R HN 0.267 nan 8.270 nan 0.000 0.437 299 F N 1.866 121.671 119.950 -0.242 0.000 2.102 299 F HA -0.175 4.352 4.527 0.001 0.000 0.298 299 F C 2.225 177.959 175.800 -0.109 0.000 1.105 299 F CA 1.509 59.434 58.000 -0.126 0.000 1.239 299 F CB -0.099 38.863 39.000 -0.063 0.000 0.991 299 F HN -0.199 nan 8.300 nan 0.000 0.474 300 R N 0.308 120.658 120.500 -0.250 0.000 2.091 300 R HA -0.156 4.185 4.340 0.001 0.000 0.238 300 R C 2.321 178.482 176.300 -0.231 0.000 1.136 300 R CA 2.024 57.961 56.100 -0.272 0.000 0.959 300 R CB -0.610 29.584 30.300 -0.176 0.000 0.856 300 R HN 0.389 nan 8.270 nan 0.000 0.437 301 I N 0.597 121.052 120.570 -0.191 0.000 2.179 301 I HA -0.249 3.921 4.170 0.001 0.000 0.242 301 I C 2.725 178.764 176.117 -0.131 0.000 1.088 301 I CA 1.157 62.374 61.300 -0.138 0.000 1.357 301 I CB -0.379 37.541 38.000 -0.134 0.000 1.051 301 I HN 0.226 nan 8.210 nan 0.000 0.409 302 E N 0.812 120.913 120.200 -0.165 0.000 2.153 302 E HA -0.227 4.124 4.350 0.001 0.000 0.194 302 E C 2.054 178.548 176.600 -0.176 0.000 0.988 302 E CA 1.186 57.504 56.400 -0.137 0.000 0.811 302 E CB 0.075 29.706 29.700 -0.115 0.000 0.746 302 E HN 0.478 nan 8.360 nan 0.000 0.466 303 Q N 0.133 119.746 119.800 -0.311 0.000 2.230 303 Q HA -0.109 4.232 4.340 0.001 0.000 0.202 303 Q C 1.963 177.893 176.000 -0.116 0.000 0.963 303 Q CA 1.085 56.717 55.803 -0.284 0.000 0.866 303 Q CB -0.030 28.408 28.738 -0.499 0.000 0.931 303 Q HN 0.072 nan 8.270 nan 0.000 0.452 304 K N -0.154 120.190 120.400 -0.093 0.000 2.168 304 K HA 0.039 4.360 4.320 0.001 0.000 0.201 304 K C 1.598 178.198 176.600 -0.001 0.000 1.049 304 K CA 1.231 57.504 56.287 -0.023 0.000 0.974 304 K CB 0.135 32.626 32.500 -0.015 0.000 0.792 304 K HN -0.054 nan 8.250 nan 0.000 0.463 305 T N -0.537 114.014 114.554 -0.007 0.000 3.014 305 T HA 0.090 4.441 4.350 0.001 0.000 0.250 305 T C 0.034 174.749 174.700 0.026 0.000 1.060 305 T CA 0.794 62.912 62.100 0.030 0.000 1.040 305 T CB 0.228 69.135 68.868 0.065 0.000 0.971 305 T HN 0.362 nan 8.240 nan 0.000 0.497 306 T N 1.093 115.645 114.554 -0.005 0.000 6.424 306 T HA -0.141 4.209 4.350 0.001 0.000 0.279 306 T C 0.048 174.752 174.700 0.008 0.000 2.176 306 T CA 0.714 62.812 62.100 -0.003 0.000 3.628 306 T CB -1.672 67.203 68.868 0.012 0.000 1.165 306 T HN 0.343 nan 8.240 nan 0.000 1.080 307 L N 1.938 123.175 121.223 0.024 0.000 2.360 307 L HA 0.647 4.987 4.340 0.001 0.000 0.271 307 L C 1.138 178.013 176.870 0.009 0.000 1.057 307 L CA -0.778 54.087 54.840 0.043 0.000 0.803 307 L CB 1.325 43.454 42.059 0.117 0.000 1.207 307 L HN 0.291 nan 8.230 nan 0.000 0.445 308 T N -0.865 113.694 114.554 0.009 0.000 2.944 308 T HA 0.854 5.205 4.350 0.001 0.000 0.284 308 T C -0.395 174.286 174.700 -0.031 0.000 1.010 308 T CA -0.700 61.387 62.100 -0.022 0.000 1.025 308 T CB 2.131 70.982 68.868 -0.029 0.000 1.079 308 T HN 0.772 nan 8.240 nan 0.000 0.516 309 A N 0.852 123.634 122.820 -0.063 0.000 2.572 309 A HA 0.766 5.087 4.320 0.001 0.000 0.295 309 A C -0.257 177.274 177.584 -0.088 0.000 1.072 309 A CA -0.909 51.076 52.037 -0.088 0.000 0.691 309 A CB 1.619 20.537 19.000 -0.137 0.000 1.291 309 A HN 0.845 nan 8.150 nan 0.000 0.404 310 S N -0.703 114.945 115.700 -0.086 0.000 2.718 310 S HA 0.950 5.421 4.470 0.001 0.000 0.300 310 S C -0.052 174.495 174.600 -0.089 0.000 1.117 310 S CA 0.099 58.260 58.200 -0.065 0.000 1.002 310 S CB 1.711 64.893 63.200 -0.029 0.000 1.092 310 S HN 2.013 nan 8.310 nan 0.000 0.542 311 A N -0.060 122.729 122.820 -0.051 0.000 2.608 311 A HA 0.801 5.121 4.320 0.001 0.000 0.292 311 A C -0.687 176.905 177.584 0.013 0.000 1.066 311 A CA -0.418 51.583 52.037 -0.060 0.000 0.676 311 A CB 1.073 20.005 19.000 -0.114 0.000 1.277 311 A HN 1.059 nan 8.150 nan 0.000 0.413 312 G N -0.147 108.673 108.800 0.034 0.000 2.591 312 G HA2 0.644 4.605 3.960 0.001 0.000 0.306 312 G HA3 0.644 4.605 3.960 0.001 0.000 0.306 312 G C -1.181 173.734 174.900 0.026 0.000 1.334 312 G CA -0.498 44.640 45.100 0.063 0.000 0.981 312 G HN 0.724 nan 8.290 nan 0.000 0.491 313 I N 1.168 121.736 120.570 -0.004 0.000 2.466 313 I HA 0.728 4.899 4.170 0.001 0.000 0.289 313 I C 0.165 176.248 176.117 -0.057 0.000 1.026 313 I CA -0.633 60.646 61.300 -0.034 0.000 1.078 313 I CB 1.978 39.938 38.000 -0.066 0.000 1.249 313 I HN 0.740 nan 8.210 nan 0.000 0.429 314 A N 6.536 129.332 122.820 -0.041 0.000 2.564 314 A HA 0.671 4.991 4.320 0.001 0.000 0.291 314 A C -2.627 174.936 177.584 -0.036 0.000 1.102 314 A CA -0.969 51.029 52.037 -0.064 0.000 0.660 314 A CB 0.993 19.933 19.000 -0.099 0.000 1.283 314 A HN 0.434 nan 8.150 nan 0.000 0.430 315 P HA -0.013 nan 4.420 nan 0.000 0.222 315 P C -0.063 177.230 177.300 -0.011 0.000 1.147 315 P CA 1.871 64.957 63.100 -0.023 0.000 0.790 315 P CB -0.030 31.653 31.700 -0.028 0.000 0.780 316 N N -5.232 113.458 118.700 -0.016 0.000 2.732 316 N HA 0.177 4.918 4.740 0.001 0.000 0.259 316 N C 0.407 175.917 175.510 -0.000 0.000 1.402 316 N CA -0.723 52.318 53.050 -0.016 0.000 0.829 316 N CB -0.201 38.266 38.487 -0.032 0.000 1.495 316 N HN -0.459 nan 8.380 nan 0.000 0.511 317 T N -0.316 114.216 114.554 -0.036 0.000 2.665 317 T HA -0.208 4.143 4.350 0.001 0.000 0.268 317 T C 1.475 176.206 174.700 0.051 0.000 1.035 317 T CA 1.591 63.665 62.100 -0.043 0.000 1.151 317 T CB -0.325 68.328 68.868 -0.359 0.000 0.862 317 T HN 0.556 nan 8.240 nan 0.000 0.438 318 M N 0.525 120.122 119.600 -0.005 0.000 2.067 318 M HA -0.041 4.440 4.480 0.001 0.000 0.260 318 M C 2.184 178.504 176.300 0.032 0.000 1.069 318 M CA 1.678 56.996 55.300 0.030 0.000 1.117 318 M CB -0.608 31.994 32.600 0.004 0.000 1.334 318 M HN 0.274 nan 8.290 nan 0.000 0.407 319 L N 0.141 121.363 121.223 -0.002 0.000 2.083 319 L HA -0.190 4.151 4.340 0.001 0.000 0.209 319 L C 2.737 179.567 176.870 -0.066 0.000 1.083 319 L CA 1.205 56.009 54.840 -0.059 0.000 0.752 319 L CB -1.017 40.971 42.059 -0.118 0.000 0.899 319 L HN 0.380 nan 8.230 nan 0.000 0.433 320 A N 0.500 123.324 122.820 0.006 0.000 1.877 320 A HA -0.281 4.039 4.320 0.001 0.000 0.216 320 A C 2.296 179.900 177.584 0.034 0.000 1.186 320 A CA 2.161 54.229 52.037 0.052 0.000 0.620 320 A CB -0.451 18.645 19.000 0.161 0.000 0.822 320 A HN 0.286 nan 8.150 nan 0.000 0.443 321 K N 0.046 120.423 120.400 -0.037 0.000 2.009 321 K HA -0.122 4.199 4.320 0.001 0.000 0.210 321 K C 1.635 178.178 176.600 -0.095 0.000 1.049 321 K CA 2.215 58.310 56.287 -0.320 0.000 0.929 321 K CB -0.879 31.475 32.500 -0.244 0.000 0.714 321 K HN 0.191 nan 8.250 nan 0.000 0.440 322 V N 0.390 120.310 119.914 0.010 0.000 2.332 322 V HA -0.334 3.786 4.120 0.001 0.000 0.248 322 V C 2.609 178.778 176.094 0.125 0.000 1.055 322 V CA 1.878 64.239 62.300 0.102 0.000 1.038 322 V CB -0.796 31.163 31.823 0.227 0.000 0.651 322 V HN 0.511 nan 8.190 nan 0.000 0.450 323 C N 1.007 120.344 119.300 0.063 0.000 2.393 323 C HA -0.189 4.271 4.460 0.001 0.000 0.276 323 C C 3.313 178.372 174.990 0.115 0.000 1.215 323 C CA 1.825 60.890 59.018 0.079 0.000 1.743 323 C CB -1.117 26.651 27.740 0.047 0.000 2.044 323 C HN 0.787 nan 8.230 nan 0.000 0.464 324 S N 0.140 115.910 115.700 0.117 0.000 2.419 324 S HA -0.229 4.241 4.470 0.001 0.000 0.235 324 S C 1.506 176.161 174.600 0.091 0.000 1.019 324 S CA 1.821 60.090 58.200 0.115 0.000 0.982 324 S CB -0.567 62.741 63.200 0.179 0.000 0.789 324 S HN 0.734 nan 8.310 nan 0.000 0.490 325 D N 1.337 121.790 120.400 0.089 0.000 2.277 325 D HA -0.034 4.606 4.640 0.001 0.000 0.208 325 D C 1.802 178.127 176.300 0.042 0.000 0.962 325 D CA 0.693 54.735 54.000 0.069 0.000 0.865 325 D CB -0.038 40.800 40.800 0.064 0.000 0.939 325 D HN 0.501 nan 8.370 nan 0.000 0.510 326 K N 0.304 120.718 120.400 0.023 0.000 1.973 326 K HA -0.079 4.241 4.320 0.001 0.000 0.212 326 K C 0.786 177.373 176.600 -0.022 0.000 1.047 326 K CA 1.045 57.306 56.287 -0.044 0.000 0.937 326 K CB 0.193 32.575 32.500 -0.196 0.000 0.721 326 K HN -0.057 nan 8.250 nan 0.000 0.440 327 N N 1.523 120.235 118.700 0.019 0.000 2.758 327 N HA 0.035 4.776 4.740 0.001 0.000 0.293 327 N C -0.155 175.354 175.510 -0.003 0.000 1.273 327 N CA 0.048 53.111 53.050 0.021 0.000 1.022 327 N CB 0.819 39.344 38.487 0.064 0.000 1.334 327 N HN 0.190 nan 8.380 nan 0.000 0.519 328 K N 1.262 121.661 120.400 -0.003 0.000 2.603 328 K HA -0.186 4.135 4.320 0.001 0.000 0.218 328 K C -1.786 174.752 176.600 -0.103 0.000 0.668 328 K CA 1.077 57.357 56.287 -0.013 0.000 0.846 328 K CB -0.980 31.546 32.500 0.043 0.000 0.263 328 K HN 0.104 nan 8.250 nan 0.000 1.061 329 P HA -0.173 nan 4.420 nan 0.000 0.252 329 P C -0.943 176.242 177.300 -0.191 0.000 1.136 329 P CA 1.202 64.070 63.100 -0.386 0.000 0.778 329 P CB -0.278 31.018 31.700 -0.674 0.000 0.722 330 N N 1.197 119.819 118.700 -0.130 0.000 2.708 330 N HA -0.193 4.547 4.740 0.001 0.000 0.249 330 N C 0.320 175.799 175.510 -0.053 0.000 1.097 330 N CA 0.277 53.280 53.050 -0.079 0.000 0.710 330 N CB -0.660 37.784 38.487 -0.071 0.000 1.032 330 N HN 0.583 nan 8.380 nan 0.000 0.551 331 G N -0.305 108.470 108.800 -0.043 0.000 2.735 331 G HA2 0.670 4.630 3.960 0.001 0.000 0.301 331 G HA3 0.670 4.630 3.960 0.001 0.000 0.301 331 G C -1.087 173.816 174.900 0.006 0.000 1.279 331 G CA -0.433 44.661 45.100 -0.011 0.000 1.019 331 G HN 0.378 nan 8.290 nan 0.000 0.497 332 Q N -1.415 118.407 119.800 0.036 0.000 2.353 332 Q HA 0.569 4.909 4.340 0.001 0.000 0.275 332 Q C -2.328 173.742 176.000 0.116 0.000 1.029 332 Q CA -1.016 54.815 55.803 0.046 0.000 0.848 332 Q CB 2.331 31.061 28.738 -0.012 0.000 1.390 332 Q HN 0.621 nan 8.270 nan 0.000 0.401 333 Y N 0.933 121.222 120.300 -0.018 0.000 2.512 333 Y HA 0.471 5.021 4.550 0.001 0.000 0.348 333 Y C -1.498 174.378 175.900 -0.041 0.000 0.990 333 Y CA -0.540 57.554 58.100 -0.010 0.000 1.033 333 Y CB 2.650 41.126 38.460 0.027 0.000 1.259 333 Y HN 0.881 nan 8.280 nan 0.000 0.461 334 Q N 5.342 124.812 119.800 -0.551 0.000 2.394 334 Q HA 0.630 4.970 4.340 0.001 0.000 0.273 334 Q C -1.932 173.762 176.000 -0.511 0.000 1.089 334 Q CA -0.902 54.678 55.803 -0.372 0.000 0.812 334 Q CB 1.939 30.527 28.738 -0.249 0.000 1.353 334 Q HN 0.817 nan 8.270 nan 0.000 0.438 335 I N 4.031 124.449 120.570 -0.253 0.000 2.362 335 I HA 0.284 4.455 4.170 0.001 0.000 0.289 335 I C -0.332 175.704 176.117 -0.135 0.000 0.994 335 I CA -0.723 60.467 61.300 -0.183 0.000 1.158 335 I CB 1.302 39.175 38.000 -0.212 0.000 1.315 335 I HN 0.519 nan 8.210 nan 0.000 0.451 336 L N 7.482 128.641 121.223 -0.107 0.000 2.452 336 L HA 0.208 4.548 4.340 0.001 0.000 0.267 336 L C -1.565 175.272 176.870 -0.056 0.000 1.188 336 L CA -1.417 53.375 54.840 -0.079 0.000 0.821 336 L CB 0.064 42.082 42.059 -0.067 0.000 1.102 336 L HN 0.391 nan 8.230 nan 0.000 0.470 337 P HA -0.066 nan 4.420 nan 0.000 0.310 337 P C -1.027 176.256 177.300 -0.028 0.000 1.512 337 P CA 0.460 63.539 63.100 -0.035 0.000 0.753 337 P CB -0.576 31.105 31.700 -0.031 0.000 1.608 338 N N -1.047 117.637 118.700 -0.026 0.000 2.284 338 N HA 0.168 4.908 4.740 0.001 0.000 0.300 338 N C 0.815 176.315 175.510 -0.016 0.000 1.047 338 N CA -0.983 52.056 53.050 -0.020 0.000 0.821 338 N CB 1.318 39.795 38.487 -0.018 0.000 1.337 338 N HN -0.232 nan 8.380 nan 0.000 0.482 339 R N 1.007 121.497 120.500 -0.018 0.000 2.119 339 R HA -0.283 4.058 4.340 0.001 0.000 0.246 339 R C 1.545 177.839 176.300 -0.011 0.000 1.146 339 R CA 2.289 58.378 56.100 -0.019 0.000 0.962 339 R CB -0.057 30.227 30.300 -0.026 0.000 0.863 339 R HN 0.773 nan 8.270 nan 0.000 0.442 340 Q N 0.200 119.995 119.800 -0.008 0.000 2.077 340 Q HA -0.162 4.179 4.340 0.001 0.000 0.206 340 Q C 1.795 177.807 176.000 0.021 0.000 0.989 340 Q CA 2.441 58.244 55.803 0.000 0.000 0.853 340 Q CB -0.397 28.340 28.738 -0.002 0.000 0.907 340 Q HN 0.430 nan 8.270 nan 0.000 0.418 341 A N -0.533 122.301 122.820 0.023 0.000 1.930 341 A HA -0.091 4.229 4.320 0.001 0.000 0.217 341 A C 2.298 179.933 177.584 0.084 0.000 1.175 341 A CA 1.500 53.568 52.037 0.051 0.000 0.627 341 A CB -0.750 18.262 19.000 0.021 0.000 0.815 341 A HN 0.287 nan 8.150 nan 0.000 0.443 342 V N -0.066 119.875 119.914 0.044 0.000 2.261 342 V HA -0.269 3.851 4.120 0.001 0.000 0.246 342 V C 2.650 178.800 176.094 0.092 0.000 1.047 342 V CA 2.051 64.383 62.300 0.053 0.000 1.015 342 V CB -0.613 31.214 31.823 0.006 0.000 0.642 342 V HN 0.500 nan 8.190 nan 0.000 0.446 343 M N -0.513 119.111 119.600 0.040 0.000 2.229 343 M HA -0.118 4.363 4.480 0.001 0.000 0.264 343 M C 1.829 178.152 176.300 0.039 0.000 1.063 343 M CA 1.374 56.683 55.300 0.015 0.000 1.114 343 M CB -1.443 31.138 32.600 -0.031 0.000 1.387 343 M HN 0.323 nan 8.290 nan 0.000 0.420 344 D N -0.290 120.149 120.400 0.065 0.000 2.144 344 D HA -0.116 4.524 4.640 0.001 0.000 0.200 344 D C 1.767 178.120 176.300 0.089 0.000 0.978 344 D CA 0.863 54.902 54.000 0.064 0.000 0.833 344 D CB -0.225 40.619 40.800 0.074 0.000 0.961 344 D HN 0.310 nan 8.370 nan 0.000 0.470 345 F N 0.583 120.540 119.950 0.012 0.000 2.206 345 F HA -0.059 4.468 4.527 0.001 0.000 0.298 345 F C 1.862 177.657 175.800 -0.009 0.000 1.090 345 F CA 0.796 58.807 58.000 0.018 0.000 1.323 345 F CB 0.141 39.172 39.000 0.053 0.000 1.028 345 F HN -0.125 nan 8.300 nan 0.000 0.492 346 I N 1.345 122.006 120.570 0.151 0.000 2.830 346 I HA -0.095 4.076 4.170 0.001 0.000 0.263 346 I C 1.330 177.420 176.117 -0.044 0.000 1.230 346 I CA 0.779 62.112 61.300 0.055 0.000 1.480 346 I CB -2.107 35.938 38.000 0.076 0.000 1.095 346 I HN 0.067 nan 8.210 nan 0.000 0.455 347 K N 1.890 122.258 120.400 -0.053 0.000 2.361 347 K HA 0.024 4.344 4.320 0.001 0.000 0.283 347 K C 0.701 177.248 176.600 -0.089 0.000 1.078 347 K CA 0.512 56.762 56.287 -0.061 0.000 1.041 347 K CB -0.979 31.493 32.500 -0.047 0.000 0.932 347 K HN 0.416 nan 8.250 nan 0.000 0.462 348 D N -1.069 119.288 120.400 -0.072 0.000 3.028 348 D HA -0.170 4.471 4.640 0.001 0.000 0.207 348 D C 0.341 176.578 176.300 -0.105 0.000 1.100 348 D CA 1.111 55.065 54.000 -0.077 0.000 0.995 348 D CB -1.724 39.033 40.800 -0.072 0.000 1.108 348 D HN 0.671 nan 8.370 nan 0.000 0.421 349 L N 1.753 122.894 121.223 -0.137 0.000 2.660 349 L HA 0.169 4.509 4.340 0.001 0.000 0.272 349 L C -2.006 174.802 176.870 -0.103 0.000 1.194 349 L CA -0.233 54.504 54.840 -0.172 0.000 0.945 349 L CB 0.081 42.032 42.059 -0.181 0.000 1.212 349 L HN -0.261 nan 8.230 nan 0.000 0.490 350 P HA -0.005 nan 4.420 nan 0.000 0.262 350 P C 1.093 178.370 177.300 -0.039 0.000 1.182 350 P CA 0.332 63.397 63.100 -0.060 0.000 0.761 350 P CB 0.518 32.186 31.700 -0.054 0.000 0.795 351 I N 3.116 123.666 120.570 -0.034 0.000 2.335 351 I HA -0.314 3.856 4.170 0.001 0.000 0.251 351 I C 2.279 178.405 176.117 0.015 0.000 1.129 351 I CA 1.547 62.837 61.300 -0.016 0.000 1.402 351 I CB -0.198 37.777 38.000 -0.042 0.000 1.069 351 I HN 0.426 nan 8.210 nan 0.000 0.424 352 R N 1.240 121.744 120.500 0.007 0.000 2.241 352 R HA -0.133 4.207 4.340 0.001 0.000 0.224 352 R C 1.655 177.969 176.300 0.024 0.000 1.101 352 R CA 1.262 57.374 56.100 0.020 0.000 0.995 352 R CB -0.515 29.791 30.300 0.009 0.000 0.870 352 R HN 0.209 nan 8.270 nan 0.000 0.463 353 K N 0.608 121.017 120.400 0.014 0.000 2.417 353 K HA 0.171 4.491 4.320 0.001 0.000 0.196 353 K C -0.622 176.008 176.600 0.049 0.000 1.023 353 K CA -0.025 56.274 56.287 0.021 0.000 1.122 353 K CB 1.013 33.508 32.500 -0.008 0.000 0.850 353 K HN -0.032 nan 8.250 nan 0.000 0.521 354 V N 1.872 121.825 119.914 0.065 0.000 2.270 354 V HA 0.066 4.187 4.120 0.001 0.000 0.263 354 V C -0.003 176.173 176.094 0.137 0.000 1.066 354 V CA -0.585 61.777 62.300 0.103 0.000 0.857 354 V CB 0.914 32.801 31.823 0.106 0.000 1.099 354 V HN 0.090 nan 8.190 nan 0.000 0.476 355 S N 3.772 119.541 115.700 0.116 0.000 2.516 355 S HA 0.508 4.979 4.470 0.001 0.000 0.282 355 S C 1.172 175.872 174.600 0.166 0.000 1.286 355 S CA 0.900 59.165 58.200 0.108 0.000 1.066 355 S CB 0.412 63.651 63.200 0.066 0.000 0.884 355 S HN 1.257 nan 8.310 nan 0.000 0.491 356 G N 4.535 113.417 108.800 0.136 0.000 3.211 356 G HA2 -0.100 3.860 3.960 0.001 0.000 0.202 356 G HA3 -0.100 3.860 3.960 0.001 0.000 0.202 356 G C -0.010 174.874 174.900 -0.026 0.000 1.035 356 G CA -0.477 44.660 45.100 0.061 0.000 0.846 356 G HN 0.670 nan 8.290 nan 0.000 0.464 357 I N 3.110 123.808 120.570 0.212 0.000 2.352 357 I HA 0.475 4.646 4.170 0.001 0.000 0.290 357 I C 1.434 177.630 176.117 0.130 0.000 1.036 357 I CA -0.092 61.348 61.300 0.234 0.000 1.336 357 I CB 1.229 39.421 38.000 0.320 0.000 1.407 357 I HN 0.211 nan 8.210 nan 0.000 0.497 358 G N 3.881 112.739 108.800 0.097 0.000 2.636 358 G HA2 0.271 4.232 3.960 0.001 0.000 0.246 358 G HA3 0.271 4.232 3.960 0.001 0.000 0.246 358 G C 0.957 175.915 174.900 0.096 0.000 1.216 358 G CA 0.127 45.272 45.100 0.076 0.000 0.854 358 G HN 0.744 nan 8.290 nan 0.000 0.572 359 K N -0.063 120.381 120.400 0.072 0.000 2.063 359 K HA -0.048 4.272 4.320 0.001 0.000 0.208 359 K C 2.567 179.216 176.600 0.083 0.000 1.048 359 K CA 2.020 58.348 56.287 0.069 0.000 0.928 359 K CB -0.905 31.625 32.500 0.050 0.000 0.713 359 K HN 0.384 nan 8.250 nan 0.000 0.442 360 V N 1.498 121.463 119.914 0.084 0.000 2.307 360 V HA -0.234 3.886 4.120 0.001 0.000 0.245 360 V C 2.742 178.924 176.094 0.147 0.000 1.045 360 V CA 2.400 64.756 62.300 0.094 0.000 1.024 360 V CB -0.691 31.177 31.823 0.075 0.000 0.651 360 V HN 0.672 nan 8.190 nan 0.000 0.449 361 T N -0.570 114.099 114.554 0.192 0.000 2.788 361 T HA -0.236 4.114 4.350 0.001 0.000 0.268 361 T C 1.866 176.744 174.700 0.296 0.000 1.044 361 T CA 1.732 64.029 62.100 0.329 0.000 1.139 361 T CB -0.220 68.868 68.868 0.367 0.000 0.867 361 T HN 0.636 nan 8.240 nan 0.000 0.454 362 E N 0.972 121.286 120.200 0.191 0.000 2.110 362 E HA -0.189 4.162 4.350 0.001 0.000 0.193 362 E C 2.241 178.910 176.600 0.115 0.000 0.988 362 E CA 1.103 57.580 56.400 0.128 0.000 0.804 362 E CB -0.037 29.718 29.700 0.091 0.000 0.745 362 E HN 0.377 nan 8.360 nan 0.000 0.458 363 K N -0.120 120.349 120.400 0.116 0.000 2.057 363 K HA -0.132 4.188 4.320 0.001 0.000 0.207 363 K C 2.228 178.896 176.600 0.114 0.000 1.049 363 K CA 1.727 58.069 56.287 0.093 0.000 0.931 363 K CB -0.007 32.539 32.500 0.077 0.000 0.714 363 K HN 0.181 nan 8.250 nan 0.000 0.440 364 M N 0.401 120.103 119.600 0.169 0.000 2.175 364 M HA -0.159 4.322 4.480 0.001 0.000 0.264 364 M C 2.078 178.533 176.300 0.259 0.000 1.063 364 M CA 1.393 56.810 55.300 0.196 0.000 1.119 364 M CB -0.269 32.468 32.600 0.227 0.000 1.377 364 M HN 0.129 nan 8.290 nan 0.000 0.415 365 L N 0.229 121.617 121.223 0.275 0.000 2.083 365 L HA -0.221 4.119 4.340 0.001 0.000 0.209 365 L C 2.470 179.387 176.870 0.078 0.000 1.083 365 L CA 1.369 56.300 54.840 0.153 0.000 0.752 365 L CB -0.567 41.486 42.059 -0.009 0.000 0.899 365 L HN 0.297 nan 8.230 nan 0.000 0.433 366 K N 0.074 120.515 120.400 0.069 0.000 2.026 366 K HA -0.155 4.166 4.320 0.001 0.000 0.208 366 K C 2.226 178.853 176.600 0.044 0.000 1.048 366 K CA 1.397 57.709 56.287 0.041 0.000 0.929 366 K CB -0.356 32.167 32.500 0.038 0.000 0.713 366 K HN 0.274 nan 8.250 nan 0.000 0.439 367 A N 1.499 124.355 122.820 0.060 0.000 1.978 367 A HA -0.126 4.194 4.320 0.001 0.000 0.220 367 A C 1.901 179.515 177.584 0.049 0.000 1.170 367 A CA 1.271 53.338 52.037 0.050 0.000 0.636 367 A CB -0.570 18.460 19.000 0.051 0.000 0.810 367 A HN 0.202 nan 8.150 nan 0.000 0.448 368 L N -1.124 120.141 121.223 0.070 0.000 2.612 368 L HA 0.197 4.537 4.340 0.001 0.000 0.230 368 L C 1.525 178.415 176.870 0.032 0.000 1.140 368 L CA 0.406 55.284 54.840 0.062 0.000 0.896 368 L CB -0.566 41.556 42.059 0.105 0.000 1.065 368 L HN 0.568 nan 8.230 nan 0.000 0.447 369 G N 1.398 110.212 108.800 0.024 0.000 2.176 369 G HA2 -0.288 3.672 3.960 0.001 0.000 0.252 369 G HA3 -0.288 3.672 3.960 0.001 0.000 0.252 369 G C 0.108 175.003 174.900 -0.007 0.000 1.024 369 G CA -0.071 45.033 45.100 0.007 0.000 0.755 369 G HN 0.359 nan 8.290 nan 0.000 0.507 370 I N 0.554 121.115 120.570 -0.014 0.000 2.321 370 I HA 0.363 4.534 4.170 0.001 0.000 0.291 370 I C 1.006 177.090 176.117 -0.056 0.000 0.998 370 I CA -1.026 60.244 61.300 -0.050 0.000 1.227 370 I CB 0.908 38.851 38.000 -0.094 0.000 1.368 370 I HN -0.087 nan 8.210 nan 0.000 0.466 371 I N 2.762 123.299 120.570 -0.054 0.000 3.623 371 I HA 0.045 4.215 4.170 0.001 0.000 0.253 371 I C 1.360 177.441 176.117 -0.059 0.000 1.144 371 I CA 0.711 61.982 61.300 -0.048 0.000 1.461 371 I CB -0.485 37.495 38.000 -0.033 0.000 1.575 371 I HN 0.501 nan 8.210 nan 0.000 0.445 372 T N -0.781 113.740 114.554 -0.055 0.000 2.868 372 T HA 0.104 4.454 4.350 0.001 0.000 0.292 372 T C 1.279 175.943 174.700 -0.061 0.000 1.028 372 T CA -0.362 61.704 62.100 -0.057 0.000 1.059 372 T CB 1.363 70.201 68.868 -0.051 0.000 0.991 372 T HN 0.269 nan 8.240 nan 0.000 0.531 373 C N 1.659 120.927 119.300 -0.054 0.000 2.432 373 C HA -0.019 4.441 4.460 0.001 0.000 0.282 373 C C 2.949 177.934 174.990 -0.008 0.000 1.388 373 C CA 0.819 59.812 59.018 -0.042 0.000 1.777 373 C CB -1.757 25.966 27.740 -0.027 0.000 1.882 373 C HN 1.044 nan 8.230 nan 0.000 0.520 374 T N 1.102 115.652 114.554 -0.007 0.000 2.737 374 T HA -0.145 4.206 4.350 0.001 0.000 0.265 374 T C 1.617 176.351 174.700 0.056 0.000 1.038 374 T CA 1.389 63.508 62.100 0.032 0.000 1.144 374 T CB -0.247 68.626 68.868 0.008 0.000 0.866 374 T HN 0.671 nan 8.240 nan 0.000 0.434 375 E N 0.772 120.973 120.200 0.002 0.000 2.204 375 E HA -0.082 4.269 4.350 0.001 0.000 0.195 375 E C 2.032 178.607 176.600 -0.042 0.000 0.990 375 E CA 0.532 56.922 56.400 -0.017 0.000 0.821 375 E CB -0.235 29.441 29.700 -0.039 0.000 0.750 375 E HN 0.215 nan 8.360 nan 0.000 0.477 376 L N 0.131 121.319 121.223 -0.059 0.000 2.141 376 L HA -0.171 4.170 4.340 0.001 0.000 0.209 376 L C 2.080 178.940 176.870 -0.017 0.000 1.094 376 L CA 1.540 56.309 54.840 -0.119 0.000 0.763 376 L CB -0.345 41.618 42.059 -0.159 0.000 0.908 376 L HN 0.123 nan 8.230 nan 0.000 0.437 377 Y N -0.497 119.771 120.300 -0.052 0.000 2.269 377 Y HA -0.120 4.430 4.550 0.001 0.000 0.294 377 Y C 2.478 178.369 175.900 -0.016 0.000 1.120 377 Y CA 1.444 59.533 58.100 -0.018 0.000 1.159 377 Y CB -0.133 38.315 38.460 -0.019 0.000 1.024 377 Y HN 0.276 nan 8.280 nan 0.000 0.532 378 Q N 0.078 119.848 119.800 -0.050 0.000 2.061 378 Q HA -0.240 4.100 4.340 0.001 0.000 0.204 378 Q C 1.284 177.185 176.000 -0.165 0.000 0.984 378 Q CA 1.854 57.593 55.803 -0.107 0.000 0.846 378 Q CB -0.236 28.496 28.738 -0.009 0.000 0.902 378 Q HN 0.576 nan 8.270 nan 0.000 0.421 379 Q N 0.514 120.241 119.800 -0.121 0.000 2.244 379 Q HA 0.046 4.386 4.340 0.001 0.000 0.239 379 Q C 1.363 177.298 176.000 -0.109 0.000 0.890 379 Q CA -0.227 55.516 55.803 -0.100 0.000 0.964 379 Q CB 0.248 28.950 28.738 -0.060 0.000 1.076 379 Q HN 0.342 nan 8.270 nan 0.000 0.447 380 R N -0.389 120.005 120.500 -0.176 0.000 2.096 380 R HA -0.110 4.230 4.340 0.001 0.000 0.235 380 R C 1.892 178.095 176.300 -0.162 0.000 1.127 380 R CA 1.406 57.427 56.100 -0.133 0.000 0.968 380 R CB -0.457 29.720 30.300 -0.205 0.000 0.861 380 R HN 0.147 nan 8.270 nan 0.000 0.440 381 A N 2.445 125.159 122.820 -0.176 0.000 1.877 381 A HA -0.081 4.240 4.320 0.001 0.000 0.216 381 A C 2.261 179.752 177.584 -0.155 0.000 1.186 381 A CA 1.226 53.155 52.037 -0.180 0.000 0.620 381 A CB -0.547 18.373 19.000 -0.134 0.000 0.822 381 A HN 0.381 nan 8.150 nan 0.000 0.443 382 L N -0.260 120.909 121.223 -0.089 0.000 2.141 382 L HA -0.076 4.264 4.340 0.001 0.000 0.209 382 L C 2.185 179.066 176.870 0.018 0.000 1.094 382 L CA 1.596 56.416 54.840 -0.034 0.000 0.763 382 L CB -0.662 41.395 42.059 -0.004 0.000 0.908 382 L HN 0.448 nan 8.230 nan 0.000 0.437 383 L N -0.023 121.218 121.223 0.029 0.000 2.093 383 L HA -0.169 4.171 4.340 0.001 0.000 0.208 383 L C 2.799 179.699 176.870 0.049 0.000 1.085 383 L CA 1.344 56.293 54.840 0.182 0.000 0.755 383 L CB -0.563 41.618 42.059 0.203 0.000 0.904 383 L HN 0.385 nan 8.230 nan 0.000 0.435 384 S N -0.212 115.242 115.700 -0.410 0.000 2.447 384 S HA -0.082 4.389 4.470 0.001 0.000 0.233 384 S C 1.827 176.166 174.600 -0.434 0.000 1.006 384 S CA 0.724 58.255 58.200 -1.115 0.000 0.957 384 S CB -0.393 61.800 63.200 -1.677 0.000 0.773 384 S HN 0.397 nan 8.310 nan 0.000 0.507 385 L N -0.105 121.002 121.223 -0.193 0.000 2.307 385 L HA 0.253 4.593 4.340 0.001 0.000 0.211 385 L C 2.292 179.168 176.870 0.009 0.000 1.099 385 L CA 0.541 55.336 54.840 -0.075 0.000 0.816 385 L CB -0.275 41.746 42.059 -0.063 0.000 0.952 385 L HN 0.302 nan 8.230 nan 0.000 0.455 386 L N -1.935 119.340 121.223 0.087 0.000 2.286 386 L HA 0.137 4.478 4.340 0.001 0.000 0.203 386 L C 0.520 177.411 176.870 0.034 0.000 1.068 386 L CA 0.162 55.043 54.840 0.068 0.000 0.811 386 L CB 0.012 42.130 42.059 0.099 0.000 0.989 386 L HN -0.016 nan 8.230 nan 0.000 0.467 387 F N 0.396 120.422 119.950 0.127 0.000 2.380 387 F HA 0.230 4.757 4.527 0.001 0.000 0.319 387 F C 1.247 177.139 175.800 0.153 0.000 1.113 387 F CA -1.114 56.975 58.000 0.149 0.000 1.056 387 F CB 0.728 39.848 39.000 0.200 0.000 1.289 387 F HN -0.135 nan 8.300 nan 0.000 0.515 388 S N -0.274 115.585 115.700 0.265 0.000 2.573 388 S HA 0.002 4.472 4.470 0.001 0.000 0.277 388 S C 1.104 175.779 174.600 0.125 0.000 1.346 388 S CA -0.232 58.046 58.200 0.130 0.000 1.034 388 S CB 0.704 63.925 63.200 0.034 0.000 0.879 388 S HN 0.810 nan 8.310 nan 0.000 0.528 389 E N 1.681 121.876 120.200 -0.008 0.000 2.085 389 E HA -0.166 4.185 4.350 0.001 0.000 0.194 389 E C 1.747 177.926 176.600 -0.701 0.000 0.994 389 E CA 1.819 58.007 56.400 -0.355 0.000 0.801 389 E CB -0.586 28.901 29.700 -0.355 0.000 0.743 389 E HN 0.840 nan 8.360 nan 0.000 0.453 390 T N -0.296 114.029 114.554 -0.382 0.000 2.759 390 T HA -0.123 4.228 4.350 0.001 0.000 0.269 390 T C 1.972 176.526 174.700 -0.244 0.000 1.042 390 T CA 1.398 63.322 62.100 -0.293 0.000 1.140 390 T CB -0.184 68.580 68.868 -0.173 0.000 0.864 390 T HN 0.107 nan 8.240 nan 0.000 0.455 391 S N 0.560 116.114 115.700 -0.243 0.000 2.371 391 S HA -0.037 4.434 4.470 0.001 0.000 0.224 391 S C 1.862 176.014 174.600 -0.747 0.000 1.029 391 S CA 1.002 58.948 58.200 -0.423 0.000 0.978 391 S CB -0.278 62.741 63.200 -0.301 0.000 0.833 391 S HN 0.820 nan 8.310 nan 0.000 0.466 392 W N 1.146 122.191 121.300 -0.424 0.000 2.584 392 W HA 0.035 4.695 4.660 0.001 0.000 0.264 392 W C 1.391 178.024 176.519 0.191 0.000 1.264 392 W CA 0.558 57.803 57.345 -0.168 0.000 1.306 392 W CB -0.972 28.553 29.460 0.110 0.000 1.110 392 W HN 0.335 nan 8.180 nan 0.000 0.606 393 H N 0.016 118.806 119.070 -0.468 0.000 2.353 393 H HA -0.161 4.395 4.556 0.001 0.000 0.300 393 H C 1.880 177.323 175.328 0.192 0.000 1.090 393 H CA 2.146 58.038 56.048 -0.260 0.000 1.327 393 H CB -1.224 28.363 29.762 -0.291 0.000 1.383 393 H HN 0.195 nan 8.280 nan 0.000 0.508 394 Y N 0.317 120.692 120.300 0.125 0.000 2.145 394 Y HA -0.222 4.328 4.550 0.001 0.000 0.286 394 Y C 2.216 178.300 175.900 0.308 0.000 1.145 394 Y CA 1.413 59.606 58.100 0.155 0.000 1.148 394 Y CB -0.843 37.617 38.460 0.000 0.000 0.981 394 Y HN 0.160 nan 8.280 nan 0.000 0.507 395 F N -1.228 118.833 119.950 0.185 0.000 2.091 395 F HA -0.332 4.196 4.527 0.001 0.000 0.299 395 F C 2.338 178.182 175.800 0.075 0.000 1.103 395 F CA 0.774 58.825 58.000 0.085 0.000 1.228 395 F CB -0.645 38.427 39.000 0.121 0.000 0.984 395 F HN 0.180 nan 8.300 nan 0.000 0.477 396 L N 0.096 121.544 121.223 0.375 0.000 2.012 396 L HA -0.269 4.071 4.340 0.001 0.000 0.210 396 L C 2.512 179.396 176.870 0.024 0.000 1.073 396 L CA 1.919 56.889 54.840 0.218 0.000 0.748 396 L CB -1.116 41.081 42.059 0.230 0.000 0.891 396 L HN 0.127 nan 8.230 nan 0.000 0.431 397 H N -0.689 118.376 119.070 -0.008 0.000 2.319 397 H HA -0.144 4.413 4.556 0.001 0.000 0.299 397 H C 2.281 177.536 175.328 -0.122 0.000 1.092 397 H CA 1.945 57.931 56.048 -0.102 0.000 1.302 397 H CB -0.054 29.628 29.762 -0.134 0.000 1.373 397 H HN 0.265 nan 8.280 nan 0.000 0.497 398 I N 1.010 121.546 120.570 -0.057 0.000 2.127 398 I HA -0.247 3.924 4.170 0.001 0.000 0.241 398 I C 2.741 178.849 176.117 -0.015 0.000 1.075 398 I CA 1.527 62.768 61.300 -0.098 0.000 1.334 398 I CB -1.428 36.478 38.000 -0.156 0.000 1.040 398 I HN 0.230 nan 8.210 nan 0.000 0.405 399 S N 0.513 116.229 115.700 0.027 0.000 2.469 399 S HA -0.078 4.393 4.470 0.001 0.000 0.238 399 S C 1.695 176.283 174.600 -0.020 0.000 0.998 399 S CA 0.787 59.015 58.200 0.046 0.000 0.957 399 S CB -0.628 62.678 63.200 0.175 0.000 0.764 399 S HN 0.499 nan 8.310 nan 0.000 0.514 400 L N 0.863 122.068 121.223 -0.030 0.000 2.769 400 L HA 0.362 4.703 4.340 0.001 0.000 0.240 400 L C 1.483 178.325 176.870 -0.047 0.000 1.163 400 L CA 0.111 54.903 54.840 -0.080 0.000 0.962 400 L CB -0.350 41.647 42.059 -0.103 0.000 1.258 400 L HN 0.525 nan 8.230 nan 0.000 0.513 401 G N 1.397 110.187 108.800 -0.016 0.000 2.305 401 G HA2 -0.286 3.674 3.960 0.001 0.000 0.287 401 G HA3 -0.286 3.674 3.960 0.001 0.000 0.287 401 G C -0.028 174.871 174.900 -0.003 0.000 1.036 401 G CA 0.298 45.402 45.100 0.005 0.000 0.887 401 G HN 0.288 nan 8.290 nan 0.000 0.505 402 L N -0.695 120.534 121.223 0.010 0.000 2.331 402 L HA 0.878 5.219 4.340 0.001 0.000 0.275 402 L C 0.863 177.741 176.870 0.013 0.000 1.022 402 L CA -0.288 54.574 54.840 0.037 0.000 0.812 402 L CB 2.047 44.173 42.059 0.112 0.000 1.257 402 L HN 0.360 nan 8.230 nan 0.000 0.435 403 G N 0.039 108.823 108.800 -0.027 0.000 2.619 403 G HA2 0.328 4.289 3.960 0.001 0.000 0.305 403 G HA3 0.328 4.289 3.960 0.001 0.000 0.305 403 G C -1.532 173.299 174.900 -0.115 0.000 1.330 403 G CA -0.547 44.499 45.100 -0.090 0.000 0.789 403 G HN 0.391 nan 8.290 nan 0.000 0.487 404 S N 0.008 115.607 115.700 -0.168 0.000 2.537 404 S HA 0.335 4.805 4.470 0.001 0.000 0.286 404 S C 1.530 176.031 174.600 -0.165 0.000 1.299 404 S CA 0.549 58.610 58.200 -0.231 0.000 1.067 404 S CB 1.082 64.092 63.200 -0.317 0.000 0.864 404 S HN 0.969 nan 8.310 nan 0.000 0.494 405 T N -0.716 113.769 114.554 -0.116 0.000 3.069 405 T HA 0.128 4.479 4.350 0.001 0.000 0.252 405 T C 0.303 175.069 174.700 0.109 0.000 1.053 405 T CA -0.100 62.019 62.100 0.031 0.000 0.964 405 T CB -0.187 68.748 68.868 0.110 0.000 1.005 405 T HN 0.823 nan 8.240 nan 0.000 0.532 406 H N -0.586 118.465 119.070 -0.031 0.000 2.980 406 H HA 0.680 5.236 4.556 0.001 0.000 0.367 406 H C -1.224 174.081 175.328 -0.037 0.000 1.206 406 H CA -1.386 54.651 56.048 -0.019 0.000 1.126 406 H CB 0.961 30.717 29.762 -0.011 0.000 1.838 406 H HN 0.070 nan 8.280 nan 0.000 0.552 415 S N 0.376 116.105 115.700 0.049 0.000 2.549 415 S HA 0.864 5.335 4.470 0.001 0.000 0.280 415 S C -0.847 173.782 174.600 0.047 0.000 1.109 415 S CA -0.639 57.591 58.200 0.049 0.000 0.905 415 S CB 1.827 65.061 63.200 0.057 0.000 1.081 415 S HN 0.318 nan 8.310 nan 0.000 0.477 416 M N 2.810 122.437 119.600 0.044 0.000 2.183 416 M HA 0.566 5.046 4.480 0.001 0.000 0.277 416 M C -0.787 175.538 176.300 0.041 0.000 0.995 416 M CA -0.144 55.181 55.300 0.041 0.000 0.969 416 M CB 1.468 34.089 32.600 0.035 0.000 1.659 416 M HN 0.981 nan 8.290 nan 0.000 0.462 417 S N 2.626 118.352 115.700 0.043 0.000 2.618 417 S HA 0.949 5.419 4.470 0.001 0.000 0.277 417 S C -1.468 173.151 174.600 0.033 0.000 1.138 417 S CA -0.472 57.751 58.200 0.038 0.000 0.844 417 S CB 1.940 65.165 63.200 0.040 0.000 1.127 417 S HN 0.435 nan 8.310 nan 0.000 0.474 418 V N 1.806 121.734 119.914 0.024 0.000 3.141 418 V HA 0.832 4.952 4.120 0.001 0.000 0.312 418 V C -0.813 175.283 176.094 0.003 0.000 1.157 418 V CA -0.602 61.707 62.300 0.015 0.000 1.041 418 V CB 1.937 33.767 31.823 0.013 0.000 1.071 418 V HN 0.976 nan 8.190 nan 0.000 0.441 419 E N 1.427 121.622 120.200 -0.008 0.000 3.127 419 E HA 0.326 4.676 4.350 0.001 0.000 0.338 419 E C -1.599 174.984 176.600 -0.029 0.000 1.049 419 E CA -0.651 55.733 56.400 -0.027 0.000 0.864 419 E CB 1.568 31.221 29.700 -0.078 0.000 1.247 419 E HN 0.692 nan 8.360 nan 0.000 0.452 420 R N 2.691 123.209 120.500 0.030 0.000 2.670 420 R HA 0.569 4.909 4.340 0.001 0.000 0.289 420 R C -1.223 175.080 176.300 0.004 0.000 0.965 420 R CA -0.331 55.815 56.100 0.078 0.000 0.899 420 R CB 2.229 32.645 30.300 0.192 0.000 1.173 420 R HN 0.473 nan 8.270 nan 0.000 0.456 421 T N 4.578 119.064 114.554 -0.114 0.000 2.855 421 T HA 0.642 4.992 4.350 0.001 0.000 0.281 421 T C -1.152 173.390 174.700 -0.264 0.000 1.007 421 T CA -0.271 61.581 62.100 -0.414 0.000 1.009 421 T CB 0.635 69.342 68.868 -0.268 0.000 0.983 421 T HN 0.475 nan 8.240 nan 0.000 0.455 422 F N -0.921 119.003 119.950 -0.043 0.000 2.779 422 F HA 0.725 5.252 4.527 0.001 0.000 0.316 422 F C -0.108 175.677 175.800 -0.026 0.000 1.164 422 F CA -1.440 56.542 58.000 -0.031 0.000 0.924 422 F CB 0.812 39.787 39.000 -0.042 0.000 1.348 422 F HN 0.393 nan 8.300 nan 0.000 0.467 423 S N 0.057 115.909 115.700 0.254 0.000 2.585 423 S HA 0.123 4.593 4.470 0.001 0.000 0.273 423 S C -0.205 174.536 174.600 0.235 0.000 1.339 423 S CA -0.424 57.872 58.200 0.159 0.000 1.028 423 S CB 0.416 63.683 63.200 0.110 0.000 0.906 423 S HN 0.806 nan 8.310 nan 0.000 0.528 424 E N 2.370 122.647 120.200 0.128 0.000 2.900 424 E HA -0.096 4.255 4.350 0.001 0.000 0.259 424 E C -0.902 175.762 176.600 0.107 0.000 0.918 424 E CA 0.687 57.154 56.400 0.112 0.000 0.960 424 E CB 0.105 29.831 29.700 0.044 0.000 0.908 424 E HN 0.479 nan 8.360 nan 0.000 0.511 425 I N 5.030 125.667 120.570 0.112 0.000 2.466 425 I HA 0.164 4.334 4.170 0.001 0.000 0.289 425 I C 0.674 176.782 176.117 -0.014 0.000 1.026 425 I CA -0.511 60.780 61.300 -0.016 0.000 1.078 425 I CB 1.465 39.344 38.000 -0.201 0.000 1.249 425 I HN 0.660 nan 8.210 nan 0.000 0.429 426 N N 3.642 122.325 118.700 -0.028 0.000 2.113 426 N HA 0.073 4.814 4.740 0.001 0.000 0.223 426 N C -0.327 175.163 175.510 -0.033 0.000 1.310 426 N CA -0.488 52.547 53.050 -0.025 0.000 0.896 426 N CB 0.718 39.201 38.487 -0.006 0.000 1.097 426 N HN 0.270 nan 8.380 nan 0.000 0.507 427 K N 1.672 122.048 120.400 -0.040 0.000 2.285 427 K HA 0.404 4.724 4.320 0.001 0.000 0.286 427 K C 0.924 177.499 176.600 -0.042 0.000 1.072 427 K CA -0.169 56.100 56.287 -0.029 0.000 0.913 427 K CB 1.547 34.035 32.500 -0.021 0.000 1.067 427 K HN 0.135 nan 8.250 nan 0.000 0.479 428 A N 4.046 126.849 122.820 -0.027 0.000 1.915 428 A HA -0.287 4.034 4.320 0.001 0.000 0.220 428 A C 1.714 179.322 177.584 0.041 0.000 1.198 428 A CA 1.992 54.008 52.037 -0.034 0.000 0.647 428 A CB -0.326 18.708 19.000 0.056 0.000 0.825 428 A HN 0.758 nan 8.150 nan 0.000 0.456 429 E N 0.002 120.254 120.200 0.085 0.000 2.049 429 E HA -0.202 4.148 4.350 0.001 0.000 0.198 429 E C 2.036 178.676 176.600 0.066 0.000 1.007 429 E CA 1.502 57.971 56.400 0.114 0.000 0.809 429 E CB -0.307 29.429 29.700 0.060 0.000 0.749 429 E HN 0.651 nan 8.360 nan 0.000 0.450 430 E N 0.508 120.702 120.200 -0.010 0.000 2.118 430 E HA -0.226 4.124 4.350 0.001 0.000 0.195 430 E C 2.122 178.654 176.600 -0.113 0.000 0.992 430 E CA 1.238 57.597 56.400 -0.068 0.000 0.804 430 E CB -0.107 29.532 29.700 -0.102 0.000 0.741 430 E HN 0.465 nan 8.360 nan 0.000 0.458 431 Q N -0.851 118.863 119.800 -0.143 0.000 2.119 431 Q HA -0.143 4.197 4.340 0.001 0.000 0.201 431 Q C 1.915 177.813 176.000 -0.171 0.000 0.972 431 Q CA 1.218 56.890 55.803 -0.219 0.000 0.847 431 Q CB -0.171 28.389 28.738 -0.298 0.000 0.903 431 Q HN 0.425 nan 8.270 nan 0.000 0.433 432 Y N 0.880 121.197 120.300 0.029 0.000 2.153 432 Y HA -0.188 4.363 4.550 0.001 0.000 0.289 432 Y C 2.936 178.909 175.900 0.122 0.000 1.127 432 Y CA 1.137 59.314 58.100 0.127 0.000 1.131 432 Y CB -0.019 38.523 38.460 0.137 0.000 0.995 432 Y HN 0.159 nan 8.280 nan 0.000 0.505 433 S N 0.162 115.982 115.700 0.201 0.000 2.419 433 S HA -0.203 4.268 4.470 0.001 0.000 0.233 433 S C 1.845 176.415 174.600 -0.050 0.000 1.016 433 S CA 1.308 59.541 58.200 0.054 0.000 0.974 433 S CB -0.757 62.458 63.200 0.025 0.000 0.786 433 S HN 0.401 nan 8.310 nan 0.000 0.492 434 L N 1.310 122.499 121.223 -0.056 0.000 2.109 434 L HA 0.156 4.496 4.340 0.001 0.000 0.207 434 L C 2.527 179.345 176.870 -0.088 0.000 1.086 434 L CA 1.270 56.044 54.840 -0.109 0.000 0.760 434 L CB -1.135 40.812 42.059 -0.186 0.000 0.910 434 L HN 0.501 nan 8.230 nan 0.000 0.437 435 C N -0.450 118.838 119.300 -0.020 0.000 2.432 435 C HA -0.144 4.316 4.460 0.001 0.000 0.280 435 C C 2.820 177.691 174.990 -0.199 0.000 1.353 435 C CA 1.231 60.272 59.018 0.039 0.000 1.766 435 C CB -0.784 27.131 27.740 0.292 0.000 1.924 435 C HN 0.761 nan 8.230 nan 0.000 0.509 436 Q N 0.372 119.881 119.800 -0.486 0.000 2.096 436 Q HA -0.129 4.211 4.340 0.001 0.000 0.197 436 Q C 1.973 177.696 176.000 -0.461 0.000 0.964 436 Q CA 1.631 56.830 55.803 -1.006 0.000 0.838 436 Q CB -0.132 28.000 28.738 -1.010 0.000 0.906 436 Q HN 0.890 nan 8.270 nan 0.000 0.444 437 E N -0.402 119.642 120.200 -0.261 0.000 2.494 437 E HA -0.083 4.267 4.350 0.001 0.000 0.193 437 E C 1.319 177.849 176.600 -0.117 0.000 1.074 437 E CA 0.109 56.413 56.400 -0.160 0.000 0.867 437 E CB 0.258 29.891 29.700 -0.111 0.000 0.924 437 E HN 0.239 nan 8.360 nan 0.000 0.502 438 L N -0.317 120.831 121.223 -0.126 0.000 2.467 438 L HA 0.192 4.533 4.340 0.001 0.000 0.213 438 L C 1.818 178.655 176.870 -0.056 0.000 1.053 438 L CA 0.681 55.483 54.840 -0.065 0.000 0.847 438 L CB 0.071 42.109 42.059 -0.035 0.000 1.075 438 L HN 0.221 nan 8.230 nan 0.000 0.479 439 C N -1.315 117.930 119.300 -0.091 0.000 2.448 439 C HA -0.020 4.440 4.460 0.001 0.000 0.280 439 C C 3.006 177.963 174.990 -0.055 0.000 1.398 439 C CA 1.073 60.064 59.018 -0.045 0.000 1.774 439 C CB -0.845 26.875 27.740 -0.032 0.000 1.888 439 C HN 0.617 nan 8.230 nan 0.000 0.519 440 S N 0.140 115.781 115.700 -0.099 0.000 2.446 440 S HA -0.095 4.376 4.470 0.001 0.000 0.225 440 S C 1.813 176.388 174.600 -0.043 0.000 1.016 440 S CA 0.786 58.942 58.200 -0.073 0.000 0.943 440 S CB -0.335 62.805 63.200 -0.101 0.000 0.786 440 S HN 0.732 nan 8.310 nan 0.000 0.508 441 E N 0.442 120.618 120.200 -0.041 0.000 2.472 441 E HA 0.006 4.357 4.350 0.001 0.000 0.200 441 E C 0.532 177.128 176.600 -0.007 0.000 1.046 441 E CA 0.338 56.725 56.400 -0.021 0.000 0.871 441 E CB -0.065 29.624 29.700 -0.017 0.000 0.806 441 E HN 0.501 nan 8.360 nan 0.000 0.533 442 L N 0.773 121.993 121.223 -0.006 0.000 2.862 442 L HA 0.165 4.506 4.340 0.001 0.000 0.240 442 L C 1.662 178.537 176.870 0.007 0.000 1.283 442 L CA -0.172 54.672 54.840 0.007 0.000 1.117 442 L CB -0.039 42.028 42.059 0.013 0.000 1.444 442 L HN 0.180 nan 8.230 nan 0.000 0.456 443 A N -0.450 122.371 122.820 0.002 0.000 2.070 443 A HA -0.161 4.159 4.320 0.001 0.000 0.220 443 A C 1.390 178.980 177.584 0.009 0.000 1.159 443 A CA 0.522 52.561 52.037 0.003 0.000 0.656 443 A CB -0.308 18.692 19.000 0.000 0.000 0.800 443 A HN 0.572 nan 8.150 nan 0.000 0.453 444 Q N 1.105 120.911 119.800 0.012 0.000 2.636 444 Q HA 0.225 4.566 4.340 0.001 0.000 0.214 444 Q C 0.939 176.948 176.000 0.016 0.000 1.297 444 Q CA 0.169 55.981 55.803 0.015 0.000 0.871 444 Q CB -0.949 27.801 28.738 0.019 0.000 1.690 444 Q HN 0.742 nan 8.270 nan 0.000 0.527 445 D N 1.738 122.146 120.400 0.014 0.000 1.989 445 D HA 0.014 4.654 4.640 0.001 0.000 0.259 445 D C 1.186 177.495 176.300 0.015 0.000 0.992 445 D CA 0.966 54.975 54.000 0.014 0.000 0.912 445 D CB -0.397 40.410 40.800 0.012 0.000 1.083 445 D HN 0.572 nan 8.370 nan 0.000 0.441 446 L N -1.867 119.364 121.223 0.013 0.000 4.914 446 L HA -0.259 4.081 4.340 0.001 0.000 0.443 446 L C 0.753 177.631 176.870 0.014 0.000 1.095 446 L CA 0.944 55.792 54.840 0.013 0.000 0.975 446 L CB -2.295 39.773 42.059 0.014 0.000 1.914 446 L HN 0.937 nan 8.230 nan 0.000 0.837 452 K N -0.889 119.531 120.400 0.033 0.000 5.918 452 K HA 0.752 5.073 4.320 0.001 0.000 0.276 452 K C 1.118 177.734 176.600 0.026 0.000 2.458 452 K CA 0.676 56.980 56.287 0.027 0.000 1.321 452 K CB -1.231 31.284 32.500 0.025 0.000 2.413 452 K HN 2.269 nan 8.250 nan 0.000 0.390 453 G N -0.521 108.295 108.800 0.027 0.000 2.605 453 G HA2 0.743 4.703 3.960 0.001 0.000 0.296 453 G HA3 0.743 4.703 3.960 0.001 0.000 0.296 453 G C 0.596 175.513 174.900 0.027 0.000 1.304 453 G CA 1.172 46.287 45.100 0.025 0.000 0.941 453 G HN 1.781 nan 8.290 nan 0.000 0.475 454 R N -1.329 119.186 120.500 0.025 0.000 2.836 454 R HA 0.228 4.568 4.340 0.001 0.000 0.650 454 R C 1.477 177.794 176.300 0.028 0.000 0.808 454 R CA 2.441 58.556 56.100 0.025 0.000 1.935 454 R CB -2.085 28.228 30.300 0.023 0.000 0.713 454 R HN 2.860 nan 8.270 nan 0.000 0.627 455 T N -0.840 113.730 114.554 0.028 0.000 2.406 455 T HA 0.243 4.593 4.350 0.001 0.000 0.186 455 T C 0.683 175.404 174.700 0.035 0.000 1.170 455 T CA 1.040 63.159 62.100 0.031 0.000 3.679 455 T CB -0.920 67.967 68.868 0.032 0.000 0.673 455 T HN 1.607 nan 8.240 nan 0.000 0.243 456 V N 6.043 125.980 119.914 0.038 0.000 2.162 456 V HA 0.135 4.255 4.120 0.001 0.000 0.255 456 V C 1.205 177.326 176.094 0.045 0.000 1.304 456 V CA -0.641 61.686 62.300 0.045 0.000 1.198 456 V CB -0.290 31.565 31.823 0.053 0.000 1.333 456 V HN 0.935 nan 8.190 nan 0.000 0.493 457 T N 5.349 119.928 114.554 0.041 0.000 2.928 457 T HA 0.208 4.559 4.350 0.001 0.000 0.305 457 T C 0.143 174.867 174.700 0.039 0.000 1.035 457 T CA 0.405 62.528 62.100 0.039 0.000 1.145 457 T CB 0.390 69.281 68.868 0.038 0.000 0.963 457 T HN 0.153 nan 8.240 nan 0.000 0.545 458 I N 3.121 123.712 120.570 0.036 0.000 2.607 458 I HA 0.485 4.655 4.170 0.001 0.000 0.305 458 I C 0.224 176.356 176.117 0.024 0.000 0.995 458 I CA -0.726 60.595 61.300 0.035 0.000 1.148 458 I CB 1.893 39.915 38.000 0.036 0.000 1.323 458 I HN 0.559 nan 8.210 nan 0.000 0.461 459 K N 6.190 126.601 120.400 0.018 0.000 2.443 459 K HA 0.730 5.051 4.320 0.001 0.000 0.252 459 K C -1.931 174.665 176.600 -0.007 0.000 0.933 459 K CA -0.507 55.783 56.287 0.004 0.000 0.792 459 K CB 1.868 34.367 32.500 -0.001 0.000 1.185 459 K HN 0.492 nan 8.250 nan 0.000 0.425 460 L N 2.732 123.942 121.223 -0.021 0.000 2.393 460 L HA 0.584 4.925 4.340 0.001 0.000 0.260 460 L C -0.893 175.928 176.870 -0.083 0.000 1.002 460 L CA -1.074 53.740 54.840 -0.043 0.000 0.818 460 L CB 2.477 44.516 42.059 -0.033 0.000 1.369 460 L HN 0.516 nan 8.230 nan 0.000 0.412 461 K N 1.879 122.191 120.400 -0.145 0.000 2.578 461 K HA 0.293 4.613 4.320 0.001 0.000 0.250 461 K C -1.008 175.412 176.600 -0.300 0.000 0.955 461 K CA -0.746 55.406 56.287 -0.224 0.000 0.825 461 K CB 1.967 34.289 32.500 -0.296 0.000 1.151 461 K HN 0.675 nan 8.250 nan 0.000 0.432 462 N N 0.630 119.173 118.700 -0.261 0.000 2.322 462 N HA -0.023 4.717 4.740 0.001 0.000 0.270 462 N C 0.905 176.185 175.510 -0.384 0.000 1.286 462 N CA -0.494 52.404 53.050 -0.253 0.000 0.948 462 N CB 0.045 38.424 38.487 -0.180 0.000 1.164 462 N HN 0.154 nan 8.380 nan 0.000 0.551 463 V N -0.392 119.368 119.914 -0.256 0.000 3.026 463 V HA -0.088 4.032 4.120 0.001 0.000 0.265 463 V C 0.484 176.506 176.094 -0.119 0.000 1.121 463 V CA 1.362 63.525 62.300 -0.228 0.000 1.142 463 V CB -1.093 30.677 31.823 -0.089 0.000 0.730 463 V HN 0.551 nan 8.190 nan 0.000 0.503 464 N N -0.301 118.363 118.700 -0.061 0.000 2.214 464 N HA 0.157 4.897 4.740 0.001 0.000 0.214 464 N C 0.058 175.796 175.510 0.380 0.000 1.132 464 N CA -0.077 53.093 53.050 0.200 0.000 0.856 464 N CB 0.438 39.018 38.487 0.154 0.000 1.020 464 N HN 0.420 nan 8.380 nan 0.000 0.509 465 F N 0.951 120.913 119.950 0.020 0.000 3.040 465 F HA -0.232 4.295 4.527 0.001 0.000 0.298 465 F C 0.040 175.880 175.800 0.066 0.000 0.948 465 F CA 0.307 58.305 58.000 -0.003 0.000 1.022 465 F CB -2.076 36.913 39.000 -0.018 0.000 1.023 465 F HN -0.005 nan 8.300 nan 0.000 0.742 466 E N 0.058 120.268 120.200 0.017 0.000 2.197 466 E HA 0.555 4.905 4.350 0.001 0.000 0.281 466 E C -0.153 176.439 176.600 -0.012 0.000 0.995 466 E CA -0.845 55.537 56.400 -0.030 0.000 0.808 466 E CB 2.143 31.668 29.700 -0.293 0.000 1.093 466 E HN 0.076 nan 8.360 nan 0.000 0.394 467 V N 3.192 123.149 119.914 0.071 0.000 2.567 467 V HA 0.344 4.464 4.120 0.001 0.000 0.289 467 V C -0.053 176.057 176.094 0.026 0.000 1.049 467 V CA -0.452 61.882 62.300 0.056 0.000 0.969 467 V CB 1.257 33.166 31.823 0.144 0.000 0.995 467 V HN 0.609 nan 8.190 nan 0.000 0.471 468 K N 2.092 122.495 120.400 0.005 0.000 2.619 468 K HA 0.517 4.837 4.320 0.001 0.000 0.251 468 K C -1.136 175.468 176.600 0.007 0.000 0.987 468 K CA -0.258 56.030 56.287 0.002 0.000 0.844 468 K CB 1.766 34.254 32.500 -0.020 0.000 1.237 468 K HN 0.759 nan 8.250 nan 0.000 0.447 469 T N 3.700 118.265 114.554 0.018 0.000 2.823 469 T HA 0.480 4.830 4.350 0.001 0.000 0.279 469 T C -1.199 173.514 174.700 0.021 0.000 0.998 469 T CA -0.681 61.432 62.100 0.021 0.000 0.994 469 T CB 1.091 69.976 68.868 0.028 0.000 0.960 469 T HN 0.580 nan 8.240 nan 0.000 0.448 470 R N 1.588 122.101 120.500 0.021 0.000 2.522 470 R HA 0.717 5.058 4.340 0.001 0.000 0.283 470 R C -1.604 174.712 176.300 0.026 0.000 1.074 470 R CA -0.514 55.599 56.100 0.022 0.000 0.925 470 R CB 1.147 31.458 30.300 0.017 0.000 1.205 470 R HN 0.753 nan 8.270 nan 0.000 0.436 471 A N 2.033 124.869 122.820 0.028 0.000 2.437 471 A HA 0.869 5.190 4.320 0.001 0.000 0.288 471 A C -0.940 176.660 177.584 0.027 0.000 1.201 471 A CA -0.277 51.778 52.037 0.030 0.000 0.795 471 A CB 1.797 20.817 19.000 0.033 0.000 1.359 471 A HN 0.914 nan 8.150 nan 0.000 0.435 475 S N -0.487 115.225 115.700 0.021 0.000 2.950 475 S HA 0.789 5.259 4.470 0.001 0.000 0.813 475 S C -0.100 174.510 174.600 0.016 0.000 0.879 475 S CA 0.570 58.781 58.200 0.019 0.000 1.426 475 S CB -1.420 61.790 63.200 0.017 0.000 1.024 475 S HN 2.934 nan 8.310 nan 0.000 0.237 476 S N -0.563 115.147 115.700 0.016 0.000 2.607 476 S HA 1.269 5.740 4.470 0.001 0.000 0.273 476 S C -0.147 174.461 174.600 0.014 0.000 1.148 476 S CA 0.076 58.285 58.200 0.014 0.000 0.833 476 S CB 0.843 64.052 63.200 0.015 0.000 1.130 476 S HN 2.632 nan 8.310 nan 0.000 0.470 477 V N 0.354 120.275 119.914 0.011 0.000 2.777 477 V HA 0.928 5.049 4.120 0.001 0.000 0.306 477 V C 0.484 176.584 176.094 0.010 0.000 1.112 477 V CA -0.660 61.647 62.300 0.011 0.000 0.917 477 V CB 0.664 32.492 31.823 0.010 0.000 1.018 477 V HN 2.454 nan 8.190 nan 0.000 0.426 478 V N 1.608 121.529 119.914 0.011 0.000 3.020 478 V HA 0.431 4.551 4.120 0.001 0.000 0.266 478 V C 0.750 176.849 176.094 0.008 0.000 1.583 478 V CA 2.083 64.390 62.300 0.010 0.000 1.531 478 V CB -0.562 31.267 31.823 0.010 0.000 0.913 478 V HN 3.047 nan 8.190 nan 0.000 0.530 479 S N 1.477 117.183 115.700 0.009 0.000 2.710 479 S HA 0.892 5.363 4.470 0.001 0.000 0.274 479 S C 0.049 174.653 174.600 0.008 0.000 1.029 479 S CA 0.612 58.816 58.200 0.007 0.000 0.864 479 S CB -0.357 62.846 63.200 0.005 0.000 1.103 479 S HN 2.634 nan 8.310 nan 0.000 0.460 484 I N 1.052 121.683 120.570 0.102 0.000 2.099 484 I HA -0.245 3.926 4.170 0.001 0.000 0.239 484 I C 2.198 178.430 176.117 0.191 0.000 1.066 484 I CA 1.287 62.657 61.300 0.117 0.000 1.324 484 I CB -0.338 37.722 38.000 0.100 0.000 1.037 484 I HN 0.528 nan 8.210 nan 0.000 0.401 485 F N 2.255 122.219 119.950 0.022 0.000 2.043 485 F HA -0.272 4.255 4.527 0.001 0.000 0.297 485 F C 2.630 178.447 175.800 0.028 0.000 1.121 485 F CA 1.310 59.327 58.000 0.029 0.000 1.199 485 F CB -1.013 37.999 39.000 0.021 0.000 0.968 485 F HN 0.062 nan 8.300 nan 0.000 0.478 486 A N 0.190 123.020 122.820 0.017 0.000 2.054 486 A HA -0.231 4.090 4.320 0.001 0.000 0.223 486 A C 2.389 179.925 177.584 -0.079 0.000 1.169 486 A CA 2.268 54.234 52.037 -0.118 0.000 0.655 486 A CB -1.139 17.835 19.000 -0.043 0.000 0.812 486 A HN 0.541 nan 8.150 nan 0.000 0.462 487 I N -1.618 118.953 120.570 0.001 0.000 2.867 487 I HA -0.031 4.139 4.170 0.001 0.000 0.265 487 I C 2.806 178.945 176.117 0.036 0.000 1.162 487 I CA 0.685 61.994 61.300 0.015 0.000 1.471 487 I CB -0.267 37.755 38.000 0.035 0.000 1.123 487 I HN 0.310 nan 8.210 nan 0.000 0.440 488 A N 1.204 124.077 122.820 0.088 0.000 1.898 488 A HA -0.193 4.128 4.320 0.001 0.000 0.216 488 A C 2.289 179.948 177.584 0.125 0.000 1.181 488 A CA 1.480 53.601 52.037 0.140 0.000 0.620 488 A CB -0.375 18.781 19.000 0.260 0.000 0.819 488 A HN 0.234 nan 8.150 nan 0.000 0.442 489 K N -0.549 119.860 120.400 0.014 0.000 2.001 489 K HA -0.212 4.108 4.320 0.001 0.000 0.214 489 K C 2.243 178.892 176.600 0.081 0.000 1.050 489 K CA 1.622 57.904 56.287 -0.009 0.000 0.934 489 K CB -0.180 32.058 32.500 -0.437 0.000 0.718 489 K HN 0.557 nan 8.250 nan 0.000 0.443 490 E N 1.182 121.377 120.200 -0.009 0.000 2.077 490 E HA -0.195 4.155 4.350 0.001 0.000 0.193 490 E C 1.983 178.605 176.600 0.037 0.000 0.989 490 E CA 1.242 57.646 56.400 0.007 0.000 0.800 490 E CB -0.060 29.628 29.700 -0.019 0.000 0.746 490 E HN 0.288 nan 8.360 nan 0.000 0.452 491 L N 0.451 121.699 121.223 0.040 0.000 2.217 491 L HA -0.153 4.187 4.340 0.001 0.000 0.211 491 L C 2.626 179.520 176.870 0.041 0.000 1.107 491 L CA 0.309 55.172 54.840 0.038 0.000 0.783 491 L CB -0.249 41.834 42.059 0.039 0.000 0.919 491 L HN 0.181 nan 8.230 nan 0.000 0.442 492 L N -0.050 121.212 121.223 0.064 0.000 2.162 492 L HA -0.104 4.237 4.340 0.001 0.000 0.205 492 L C 2.465 179.353 176.870 0.029 0.000 1.086 492 L CA 1.574 56.429 54.840 0.026 0.000 0.778 492 L CB -0.505 41.563 42.059 0.016 0.000 0.928 492 L HN 0.078 nan 8.230 nan 0.000 0.446 493 K N -0.965 119.525 120.400 0.150 0.000 2.032 493 K HA -0.168 4.153 4.320 0.001 0.000 0.209 493 K C 1.603 178.250 176.600 0.080 0.000 1.048 493 K CA 2.006 58.406 56.287 0.189 0.000 0.927 493 K CB -0.271 32.336 32.500 0.178 0.000 0.712 493 K HN 0.347 nan 8.250 nan 0.000 0.441 494 T N 1.387 115.971 114.554 0.050 0.000 3.098 494 T HA -0.035 4.315 4.350 0.001 0.000 0.266 494 T C 1.139 175.849 174.700 0.017 0.000 1.145 494 T CA 0.761 62.878 62.100 0.029 0.000 1.092 494 T CB 0.014 68.894 68.868 0.021 0.000 0.908 494 T HN 0.271 nan 8.240 nan 0.000 0.526 495 E N 0.689 120.894 120.200 0.010 0.000 2.166 495 E HA 0.201 4.552 4.350 0.001 0.000 0.192 495 E C 2.178 178.769 176.600 -0.015 0.000 0.967 495 E CA 0.277 56.672 56.400 -0.009 0.000 0.840 495 E CB -0.047 29.640 29.700 -0.022 0.000 0.795 495 E HN 0.491 nan 8.360 nan 0.000 0.470 496 I N 1.481 122.039 120.570 -0.020 0.000 2.315 496 I HA -0.171 3.999 4.170 0.001 0.000 0.248 496 I C 0.177 176.299 176.117 0.009 0.000 1.117 496 I CA 0.882 62.170 61.300 -0.020 0.000 1.404 496 I CB -0.040 37.947 38.000 -0.023 0.000 1.071 496 I HN -0.193 nan 8.210 nan 0.000 0.419 497 D N 2.635 123.047 120.400 0.020 0.000 2.494 497 D HA 0.520 5.161 4.640 0.001 0.000 0.217 497 D C -0.327 175.983 176.300 0.016 0.000 1.153 497 D CA 0.362 54.375 54.000 0.021 0.000 0.954 497 D CB 0.985 41.800 40.800 0.025 0.000 1.034 497 D HN 0.204 nan 8.370 nan 0.000 0.518 498 A N 2.486 125.316 122.820 0.017 0.000 2.528 498 A HA 0.355 4.676 4.320 0.001 0.000 0.306 498 A C -0.507 177.093 177.584 0.027 0.000 1.042 498 A CA -0.850 51.196 52.037 0.015 0.000 0.950 498 A CB 0.677 19.680 19.000 0.004 0.000 1.374 498 A HN 0.254 nan 8.150 nan 0.000 0.387 499 D N 0.024 120.448 120.400 0.039 0.000 2.870 499 D HA -0.256 4.384 4.640 0.001 0.000 0.228 499 D C 1.170 177.524 176.300 0.090 0.000 1.147 499 D CA 2.183 56.233 54.000 0.082 0.000 0.757 499 D CB -2.358 38.482 40.800 0.067 0.000 1.091 499 D HN 1.530 nan 8.370 nan 0.000 0.429 500 F N 0.122 120.100 119.950 0.047 0.000 2.158 500 F HA -0.258 4.270 4.527 0.001 0.000 0.299 500 F C 0.360 176.167 175.800 0.011 0.000 1.060 500 F CA 2.134 60.151 58.000 0.027 0.000 1.284 500 F CB -2.682 36.328 39.000 0.017 0.000 1.035 500 F HN 0.359 nan 8.300 nan 0.000 0.496 501 P HA -0.065 nan 4.420 nan 0.000 0.217 501 P C -0.270 176.950 177.300 -0.132 0.000 1.154 501 P CA 1.504 64.550 63.100 -0.089 0.000 0.841 501 P CB -0.507 31.107 31.700 -0.143 0.000 0.788 502 H N 1.945 121.010 119.070 -0.008 0.000 2.722 502 H HA 0.209 4.766 4.556 0.001 0.000 0.328 502 H C -1.726 173.592 175.328 -0.016 0.000 1.067 502 H CA -1.353 54.688 56.048 -0.011 0.000 1.447 502 H CB -0.068 29.686 29.762 -0.014 0.000 1.469 502 H HN 0.221 nan 8.280 nan 0.000 0.544 503 P HA -0.001 nan 4.420 nan 0.000 0.274 503 P C -0.584 176.733 177.300 0.028 0.000 1.246 503 P CA -0.612 62.511 63.100 0.038 0.000 0.795 503 P CB 1.186 32.897 31.700 0.019 0.000 1.006 504 L N 2.585 123.804 121.223 -0.006 0.000 2.315 504 L HA 0.230 4.570 4.340 0.001 0.000 0.283 504 L C 0.505 177.359 176.870 -0.026 0.000 1.089 504 L CA 0.035 54.860 54.840 -0.025 0.000 0.833 504 L CB -0.143 41.888 42.059 -0.047 0.000 1.170 504 L HN 0.234 nan 8.230 nan 0.000 0.442 505 R N 6.683 127.164 120.500 -0.030 0.000 2.233 505 R HA 0.480 4.821 4.340 0.001 0.000 0.334 505 R C -1.107 175.166 176.300 -0.044 0.000 1.037 505 R CA -0.460 55.623 56.100 -0.028 0.000 0.920 505 R CB 0.466 30.747 30.300 -0.032 0.000 1.137 505 R HN 0.600 nan 8.270 nan 0.000 0.492 506 L N 2.374 123.607 121.223 0.017 0.000 2.334 506 L HA 0.524 4.864 4.340 0.001 0.000 0.272 506 L C 1.203 178.130 176.870 0.095 0.000 1.020 506 L CA -0.876 54.001 54.840 0.061 0.000 0.812 506 L CB 1.526 43.714 42.059 0.216 0.000 1.264 506 L HN 0.452 nan 8.230 nan 0.000 0.439 507 R N 1.022 121.341 120.500 -0.300 0.000 2.513 507 R HA 0.423 4.763 4.340 0.001 0.000 0.245 507 R C -0.824 174.612 176.300 -1.440 0.000 0.908 507 R CA -0.008 55.660 56.100 -0.720 0.000 1.023 507 R CB 1.229 31.071 30.300 -0.765 0.000 1.338 507 R HN 0.369 nan 8.270 nan 0.000 0.575 508 L N 0.861 121.518 121.223 -0.944 0.000 2.482 508 L HA 0.587 4.927 4.340 0.001 0.000 0.263 508 L C -1.821 174.980 176.870 -0.115 0.000 0.957 508 L CA -0.397 54.034 54.840 -0.682 0.000 0.836 508 L CB 2.264 44.065 42.059 -0.429 0.000 1.324 508 L HN 0.019 nan 8.230 nan 0.000 0.406 509 M N 3.523 123.184 119.600 0.101 0.000 2.324 509 M HA 0.707 5.187 4.480 0.001 0.000 0.288 509 M C -1.117 175.226 176.300 0.073 0.000 1.097 509 M CA -0.324 55.062 55.300 0.143 0.000 0.928 509 M CB 2.278 35.012 32.600 0.223 0.000 1.648 509 M HN 0.795 nan 8.290 nan 0.000 0.460 510 G N 2.815 111.634 108.800 0.033 0.000 2.706 510 G HA2 0.697 4.657 3.960 0.001 0.000 0.297 510 G HA3 0.697 4.657 3.960 0.001 0.000 0.297 510 G C -2.099 172.818 174.900 0.028 0.000 1.403 510 G CA -0.523 44.588 45.100 0.019 0.000 0.954 510 G HN 0.610 nan 8.290 nan 0.000 0.500 511 V N 0.908 120.841 119.914 0.031 0.000 2.656 511 V HA 0.768 4.888 4.120 0.001 0.000 0.307 511 V C -0.112 176.004 176.094 0.037 0.000 1.051 511 V CA -0.975 61.350 62.300 0.041 0.000 0.893 511 V CB 1.850 33.704 31.823 0.053 0.000 0.999 511 V HN 0.883 nan 8.190 nan 0.000 0.426 512 R N 3.363 123.887 120.500 0.040 0.000 2.515 512 R HA 0.797 5.137 4.340 0.001 0.000 0.291 512 R C -1.018 175.306 176.300 0.041 0.000 1.046 512 R CA -0.444 55.680 56.100 0.040 0.000 0.914 512 R CB 1.787 32.110 30.300 0.039 0.000 1.191 512 R HN 0.819 nan 8.270 nan 0.000 0.435 513 I N 1.559 122.153 120.570 0.040 0.000 2.581 513 I HA 0.624 4.794 4.170 0.001 0.000 0.288 513 I C 0.933 177.073 176.117 0.038 0.000 1.047 513 I CA 0.753 62.077 61.300 0.039 0.000 1.374 513 I CB 0.757 38.779 38.000 0.037 0.000 1.423 513 I HN 1.010 nan 8.210 nan 0.000 0.549 514 S N 2.098 117.821 115.700 0.037 0.000 2.546 514 S HA 0.654 5.125 4.470 0.001 0.000 0.282 514 S C 1.393 176.013 174.600 0.033 0.000 1.074 514 S CA 0.895 59.118 58.200 0.037 0.000 1.254 514 S CB -0.734 62.490 63.200 0.041 0.000 1.103 514 S HN 2.064 nan 8.310 nan 0.000 0.589 515 S N 0.000 115.718 115.700 0.030 0.000 2.498 515 S HA 0.000 4.470 4.470 0.001 0.000 0.327 515 S CA 0.000 58.216 58.200 0.026 0.000 1.107 515 S CB 0.000 63.215 63.200 0.024 0.000 0.593 515 S HN 0.000 nan 8.310 nan 0.000 0.517