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 3hri_1_A DATA FIRST_RESID 47 DATA SEQUENCE MVETEPVQGC RDFPPETMRL RKYLFDVFHS TARKFGFEEY DSPVLESEEL DATA SEQUENCE YIRKAGEEIT EQMFNFITXX XHRVALRPEM TPSLARQLLA KGRSLLLPAK DATA SEQUENCE WYSIPQCWRY EAITRGRRRE HYQWNMDIIG VKSVSSEVEL VCAACTAMQS DATA SEQUENCE LGLSSKDVGV KINSRKILQT VVEXXXXXXD KFAPVCVIVX XXXXXPREEV DATA SEQUENCE VAQLAAIGLE SNVVDAITST LSLKTIDEIA QRIGEEHEAV RELRDFITQI DATA SEQUENCE EAYGFGDWVI FDASVVRGLA YYTGIVFEGF DRDGNFRALC GGGRYDNLLT DATA SEQUENCE TYGSPTAVPC VGFGFGDCVI VELLNEKKLL PELHHVVDDL VIPFDETMRP DATA SEQUENCE HALSILRRLR DAGRSADIVF DKKKVVQAFN YADRIGALRA VLVAPDEWAR DATA SEQUENCE GEVRVKMLRX XXXXXXXXXX XGIVLPVD 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 47 M HA 0.000 nan 4.480 nan 0.000 0.227 47 M C 0.000 176.300 176.300 0.001 0.000 1.140 47 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 47 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 48 V N 0.250 120.164 119.914 0.001 0.000 3.237 48 V HA 0.635 4.751 4.120 -0.007 0.000 0.305 48 V C 0.462 176.558 176.094 0.004 0.000 1.096 48 V CA 0.389 62.690 62.300 0.002 0.000 1.130 48 V CB 0.634 32.458 31.823 0.001 0.000 1.048 48 V HN 1.002 nan 8.190 nan 0.000 0.484 49 E N 1.261 121.465 120.200 0.007 0.000 2.383 49 E HA 0.293 4.639 4.350 -0.007 0.000 0.257 49 E C 1.218 177.824 176.600 0.009 0.000 1.079 49 E CA 0.233 56.639 56.400 0.009 0.000 0.934 49 E CB -0.211 29.497 29.700 0.014 0.000 0.978 49 E HN 1.274 nan 8.360 nan 0.000 0.462 50 T N -0.089 114.469 114.554 0.007 0.000 3.023 50 T HA -0.016 4.329 4.350 -0.007 0.000 0.266 50 T C 0.619 175.323 174.700 0.007 0.000 1.093 50 T CA 0.756 62.860 62.100 0.006 0.000 1.129 50 T CB 0.087 68.957 68.868 0.003 0.000 0.899 50 T HN 0.604 nan 8.240 nan 0.000 0.491 51 E N 2.809 123.015 120.200 0.009 0.000 2.349 51 E HA 0.305 4.650 4.350 -0.007 0.000 0.265 51 E C -2.207 174.404 176.600 0.019 0.000 1.064 51 E CA -2.069 54.337 56.400 0.010 0.000 0.886 51 E CB 0.639 30.345 29.700 0.010 0.000 1.036 51 E HN 0.343 nan 8.360 nan 0.000 0.413 52 P HA 0.062 nan 4.420 nan 0.000 0.276 52 P C -0.420 176.912 177.300 0.053 0.000 1.244 52 P CA -0.406 62.717 63.100 0.039 0.000 0.801 52 P CB 0.602 32.324 31.700 0.038 0.000 1.006 53 V N 1.798 121.754 119.914 0.070 0.000 2.790 53 V HA -0.158 3.958 4.120 -0.007 0.000 0.304 53 V C 1.249 177.408 176.094 0.108 0.000 1.142 53 V CA 0.584 62.938 62.300 0.090 0.000 1.282 53 V CB -0.811 31.076 31.823 0.106 0.000 0.877 53 V HN 0.639 nan 8.190 nan 0.000 0.504 54 Q N 3.342 123.206 119.800 0.108 0.000 2.485 54 Q HA 0.207 4.543 4.340 -0.007 0.000 0.348 54 Q C 1.172 177.250 176.000 0.129 0.000 1.097 54 Q CA 1.605 57.470 55.803 0.103 0.000 1.079 54 Q CB -0.146 28.655 28.738 0.105 0.000 1.108 54 Q HN 1.268 nan 8.270 nan 0.000 0.400 55 G N 1.977 110.830 108.800 0.089 0.000 2.153 55 G HA2 -0.271 3.685 3.960 -0.007 0.000 0.252 55 G HA3 -0.271 3.685 3.960 -0.007 0.000 0.252 55 G C -0.173 174.768 174.900 0.069 0.000 0.994 55 G CA -0.019 45.130 45.100 0.083 0.000 0.698 55 G HN 0.728 nan 8.290 nan 0.000 0.521 56 C N -0.203 119.140 119.300 0.070 0.000 2.563 56 C HA 0.813 5.268 4.460 -0.007 0.000 0.314 56 C C 0.429 175.427 174.990 0.013 0.000 1.199 56 C CA -1.285 57.768 59.018 0.057 0.000 1.564 56 C CB 1.636 29.473 27.740 0.162 0.000 2.173 56 C HN 0.521 nan 8.230 nan 0.000 0.485 57 R N 1.458 121.940 120.500 -0.030 0.000 2.346 57 R HA 0.439 4.774 4.340 -0.007 0.000 0.311 57 R C -0.843 175.292 176.300 -0.277 0.000 0.983 57 R CA -0.481 55.493 56.100 -0.209 0.000 0.880 57 R CB 0.938 31.012 30.300 -0.377 0.000 1.100 57 R HN 0.668 nan 8.270 nan 0.000 0.453 58 D N 1.759 122.003 120.400 -0.259 0.000 2.344 58 D HA 0.107 4.743 4.640 -0.007 0.000 0.244 58 D C -0.419 175.608 176.300 -0.456 0.000 1.134 58 D CA 0.440 54.336 54.000 -0.175 0.000 0.930 58 D CB 0.753 41.509 40.800 -0.073 0.000 1.175 58 D HN 0.337 nan 8.370 nan 0.000 0.437 59 F N 1.588 121.553 119.950 0.026 0.000 2.550 59 F HA 0.230 4.753 4.527 -0.007 0.000 0.348 59 F C -1.761 174.032 175.800 -0.012 0.000 1.219 59 F CA -1.545 56.453 58.000 -0.003 0.000 1.203 59 F CB 1.152 40.140 39.000 -0.019 0.000 1.436 59 F HN -0.042 nan 8.300 nan 0.000 0.541 60 P HA 0.177 nan 4.420 nan 0.000 0.272 60 P C -2.250 175.081 177.300 0.053 0.000 1.240 60 P CA -1.286 61.844 63.100 0.050 0.000 0.791 60 P CB 0.803 32.511 31.700 0.014 0.000 0.978 61 P HA -0.259 nan 4.420 nan 0.000 0.217 61 P C 1.527 178.839 177.300 0.019 0.000 1.158 61 P CA 2.029 65.135 63.100 0.011 0.000 0.887 61 P CB -0.203 31.487 31.700 -0.016 0.000 0.792 62 E N -1.237 118.974 120.200 0.019 0.000 2.065 62 E HA -0.205 4.141 4.350 -0.007 0.000 0.201 62 E C 1.659 178.264 176.600 0.008 0.000 1.016 62 E CA 1.926 58.333 56.400 0.012 0.000 0.818 62 E CB -1.717 27.989 29.700 0.009 0.000 0.749 62 E HN 0.199 nan 8.360 nan 0.000 0.453 63 T N 0.728 115.299 114.554 0.029 0.000 2.812 63 T HA -0.088 4.257 4.350 -0.007 0.000 0.264 63 T C 1.720 176.501 174.700 0.136 0.000 1.042 63 T CA 1.347 63.483 62.100 0.059 0.000 1.140 63 T CB -0.219 68.662 68.868 0.020 0.000 0.870 63 T HN 0.068 nan 8.240 nan 0.000 0.445 64 M N 1.157 120.846 119.600 0.148 0.000 2.358 64 M HA 0.062 4.538 4.480 -0.007 0.000 0.264 64 M C 1.995 178.267 176.300 -0.047 0.000 1.064 64 M CA 1.251 56.583 55.300 0.054 0.000 1.093 64 M CB -0.350 32.267 32.600 0.027 0.000 1.401 64 M HN -0.024 nan 8.290 nan 0.000 0.440 65 R N -0.771 119.719 120.500 -0.016 0.000 2.062 65 R HA -0.089 4.246 4.340 -0.007 0.000 0.229 65 R C 1.971 178.252 176.300 -0.032 0.000 1.128 65 R CA 1.417 57.502 56.100 -0.027 0.000 0.960 65 R CB -0.545 29.742 30.300 -0.022 0.000 0.855 65 R HN 0.432 nan 8.270 nan 0.000 0.432 66 L N 1.146 122.348 121.223 -0.036 0.000 2.042 66 L HA -0.164 4.171 4.340 -0.007 0.000 0.210 66 L C 2.275 179.128 176.870 -0.027 0.000 1.076 66 L CA 1.881 56.708 54.840 -0.022 0.000 0.749 66 L CB -0.551 41.495 42.059 -0.022 0.000 0.893 66 L HN 0.104 nan 8.230 nan 0.000 0.432 67 R N -0.438 119.976 120.500 -0.144 0.000 2.096 67 R HA -0.233 4.102 4.340 -0.007 0.000 0.235 67 R C 2.407 178.357 176.300 -0.584 0.000 1.127 67 R CA 1.937 57.756 56.100 -0.469 0.000 0.968 67 R CB -0.219 29.656 30.300 -0.707 0.000 0.861 67 R HN 0.362 nan 8.270 nan 0.000 0.440 68 K N -0.767 119.439 120.400 -0.324 0.000 2.217 68 K HA -0.172 4.144 4.320 -0.007 0.000 0.202 68 K C 1.857 178.413 176.600 -0.073 0.000 1.051 68 K CA 1.140 57.316 56.287 -0.185 0.000 0.952 68 K CB -0.218 32.220 32.500 -0.105 0.000 0.736 68 K HN 0.254 nan 8.250 nan 0.000 0.453 69 Y N 0.544 120.747 120.300 -0.162 0.000 2.163 69 Y HA -0.223 4.322 4.550 -0.008 0.000 0.288 69 Y C 1.783 177.571 175.900 -0.186 0.000 1.136 69 Y CA 1.476 59.492 58.100 -0.139 0.000 1.147 69 Y CB -0.294 38.094 38.460 -0.120 0.000 0.987 69 Y HN 0.064 nan 8.280 nan 0.000 0.509 70 L N -0.578 120.539 121.223 -0.175 0.000 2.017 70 L HA -0.161 4.175 4.340 -0.007 0.000 0.208 70 L C 2.032 178.548 176.870 -0.590 0.000 1.073 70 L CA 1.792 56.403 54.840 -0.381 0.000 0.745 70 L CB -1.226 40.779 42.059 -0.090 0.000 0.894 70 L HN 0.224 nan 8.230 nan 0.000 0.432 71 F N 0.147 119.774 119.950 -0.538 0.000 2.234 71 F HA -0.152 4.370 4.527 -0.008 0.000 0.299 71 F C 2.381 177.931 175.800 -0.417 0.000 1.087 71 F CA 0.884 58.614 58.000 -0.449 0.000 1.340 71 F CB -1.182 37.697 39.000 -0.202 0.000 1.031 71 F HN 0.207 nan 8.300 nan 0.000 0.500 72 D N 0.006 120.333 120.400 -0.121 0.000 2.104 72 D HA -0.153 4.483 4.640 -0.007 0.000 0.194 72 D C 2.626 178.748 176.300 -0.296 0.000 0.994 72 D CA 1.099 55.029 54.000 -0.117 0.000 0.830 72 D CB -0.573 40.137 40.800 -0.151 0.000 0.959 72 D HN 0.076 nan 8.370 nan 0.000 0.452 73 V N 0.840 120.428 119.914 -0.544 0.000 2.332 73 V HA -0.258 3.857 4.120 -0.007 0.000 0.248 73 V C 2.189 177.853 176.094 -0.717 0.000 1.055 73 V CA 1.354 63.283 62.300 -0.618 0.000 1.038 73 V CB -0.475 30.912 31.823 -0.726 0.000 0.651 73 V HN 0.062 nan 8.190 nan 0.000 0.450 74 F N -0.402 119.006 119.950 -0.903 0.000 2.102 74 F HA -0.127 4.395 4.527 -0.008 0.000 0.298 74 F C 2.516 177.599 175.800 -1.195 0.000 1.105 74 F CA 1.348 58.356 58.000 -1.654 0.000 1.239 74 F CB -1.423 36.456 39.000 -1.868 0.000 0.991 74 F HN 0.261 nan 8.300 nan 0.000 0.474 75 H N -0.930 117.868 119.070 -0.453 0.000 2.319 75 H HA -0.147 4.405 4.556 -0.007 0.000 0.299 75 H C 2.569 177.741 175.328 -0.261 0.000 1.092 75 H CA 1.765 57.653 56.048 -0.268 0.000 1.302 75 H CB -0.776 28.942 29.762 -0.074 0.000 1.373 75 H HN 0.204 nan 8.280 nan 0.000 0.497 76 S N -0.397 115.234 115.700 -0.115 0.000 2.383 76 S HA -0.115 4.351 4.470 -0.007 0.000 0.227 76 S C 2.167 176.719 174.600 -0.081 0.000 1.026 76 S CA 1.591 59.741 58.200 -0.083 0.000 0.981 76 S CB -0.181 62.953 63.200 -0.109 0.000 0.818 76 S HN 0.468 nan 8.310 nan 0.000 0.472 77 T N 1.987 116.416 114.554 -0.209 0.000 2.737 77 T HA 0.039 4.384 4.350 -0.007 0.000 0.265 77 T C 2.082 176.729 174.700 -0.088 0.000 1.038 77 T CA 1.262 63.264 62.100 -0.164 0.000 1.144 77 T CB -0.673 68.001 68.868 -0.323 0.000 0.866 77 T HN 0.489 nan 8.240 nan 0.000 0.434 78 A N 1.541 124.230 122.820 -0.217 0.000 1.933 78 A HA -0.110 4.206 4.320 -0.007 0.000 0.218 78 A C 2.321 179.981 177.584 0.127 0.000 1.175 78 A CA 1.529 53.455 52.037 -0.185 0.000 0.628 78 A CB -0.532 17.936 19.000 -0.887 0.000 0.814 78 A HN 0.354 nan 8.150 nan 0.000 0.444 79 R N -0.549 120.006 120.500 0.091 0.000 2.073 79 R HA -0.108 4.227 4.340 -0.007 0.000 0.229 79 R C 2.545 178.972 176.300 0.211 0.000 1.120 79 R CA 1.704 57.907 56.100 0.171 0.000 0.967 79 R CB -0.275 30.093 30.300 0.114 0.000 0.862 79 R HN 0.481 nan 8.270 nan 0.000 0.436 80 K N 0.125 120.661 120.400 0.228 0.000 2.097 80 K HA -0.116 4.199 4.320 -0.007 0.000 0.206 80 K C 1.718 178.519 176.600 0.334 0.000 1.049 80 K CA 1.597 58.038 56.287 0.256 0.000 0.933 80 K CB -0.907 31.761 32.500 0.279 0.000 0.717 80 K HN 0.296 nan 8.250 nan 0.000 0.442 81 F N 0.302 120.369 119.950 0.195 0.000 2.811 81 F HA 0.244 4.767 4.527 -0.007 0.000 0.301 81 F C 1.681 177.718 175.800 0.395 0.000 1.151 81 F CA 0.343 58.524 58.000 0.302 0.000 1.412 81 F CB 0.232 39.419 39.000 0.311 0.000 1.113 81 F HN 0.411 nan 8.300 nan 0.000 0.579 82 G N 0.493 109.548 108.800 0.426 0.000 2.221 82 G HA2 -0.326 3.629 3.960 -0.007 0.000 0.265 82 G HA3 -0.326 3.629 3.960 -0.007 0.000 0.265 82 G C -0.104 174.961 174.900 0.274 0.000 1.041 82 G CA -0.414 44.852 45.100 0.277 0.000 0.807 82 G HN 0.197 nan 8.290 nan 0.000 0.502 83 F N 0.795 120.894 119.950 0.248 0.000 2.385 83 F HA 0.505 5.028 4.527 -0.007 0.000 0.336 83 F C 0.973 177.009 175.800 0.394 0.000 1.100 83 F CA -0.805 57.388 58.000 0.321 0.000 1.116 83 F CB 1.008 40.205 39.000 0.327 0.000 1.166 83 F HN 0.144 nan 8.300 nan 0.000 0.511 84 E N 1.312 121.788 120.200 0.459 0.000 2.231 84 E HA 0.181 4.526 4.350 -0.007 0.000 0.277 84 E C -0.647 176.069 176.600 0.193 0.000 0.999 84 E CA -0.747 55.810 56.400 0.262 0.000 0.827 84 E CB 1.407 31.110 29.700 0.004 0.000 1.101 84 E HN 0.539 nan 8.360 nan 0.000 0.393 85 E N 2.290 122.452 120.200 -0.064 0.000 2.331 85 E HA 0.157 4.502 4.350 -0.007 0.000 0.272 85 E C -1.262 175.130 176.600 -0.346 0.000 1.036 85 E CA -0.247 55.799 56.400 -0.590 0.000 0.864 85 E CB 0.583 29.952 29.700 -0.552 0.000 1.035 85 E HN 0.428 nan 8.360 nan 0.000 0.408 86 Y N 0.959 120.979 120.300 -0.466 0.000 2.665 86 Y HA 0.736 5.282 4.550 -0.007 0.000 0.336 86 Y C -0.995 174.790 175.900 -0.191 0.000 1.085 86 Y CA -1.130 56.752 58.100 -0.363 0.000 1.096 86 Y CB 1.692 39.891 38.460 -0.435 0.000 1.301 86 Y HN 0.428 nan 8.280 nan 0.000 0.493 87 D N -0.724 119.629 120.400 -0.078 0.000 2.653 87 D HA 0.687 5.323 4.640 -0.007 0.000 0.258 87 D C -1.630 174.734 176.300 0.107 0.000 1.252 87 D CA -0.270 53.676 54.000 -0.091 0.000 0.777 87 D CB 2.404 43.149 40.800 -0.091 0.000 1.339 87 D HN 0.786 nan 8.370 nan 0.000 0.422 88 S N 0.170 115.928 115.700 0.097 0.000 2.705 88 S HA 0.771 5.237 4.470 -0.007 0.000 0.280 88 S C -2.703 171.948 174.600 0.086 0.000 1.174 88 S CA -1.097 57.172 58.200 0.115 0.000 0.823 88 S CB 1.434 64.731 63.200 0.162 0.000 1.162 88 S HN 0.393 nan 8.310 nan 0.000 0.487 89 P HA 0.177 nan 4.420 nan 0.000 0.271 89 P C 1.030 178.385 177.300 0.092 0.000 1.216 89 P CA -0.562 62.583 63.100 0.075 0.000 0.776 89 P CB 0.334 32.072 31.700 0.064 0.000 0.881 90 V N 0.233 120.200 119.914 0.088 0.000 2.759 90 V HA -0.062 4.054 4.120 -0.007 0.000 0.256 90 V C 0.875 177.018 176.094 0.081 0.000 1.080 90 V CA 1.082 63.443 62.300 0.101 0.000 1.101 90 V CB -0.929 30.949 31.823 0.092 0.000 0.698 90 V HN 0.264 nan 8.190 nan 0.000 0.477 91 L N 2.067 123.329 121.223 0.066 0.000 2.268 91 L HA 0.533 4.869 4.340 -0.007 0.000 0.289 91 L C -0.010 176.904 176.870 0.073 0.000 1.064 91 L CA 0.347 55.219 54.840 0.053 0.000 0.824 91 L CB 0.195 42.296 42.059 0.069 0.000 1.202 91 L HN 0.327 nan 8.230 nan 0.000 0.433 92 E N 1.458 121.720 120.200 0.103 0.000 2.359 92 E HA 0.296 4.642 4.350 -0.007 0.000 0.266 92 E C -0.897 175.769 176.600 0.109 0.000 0.920 92 E CA -0.640 55.836 56.400 0.126 0.000 0.788 92 E CB 2.169 31.994 29.700 0.209 0.000 1.279 92 E HN 0.375 nan 8.360 nan 0.000 0.438 93 S N 0.586 116.319 115.700 0.055 0.000 2.533 93 S HA -0.042 4.424 4.470 -0.007 0.000 0.282 93 S C 1.154 175.770 174.600 0.027 0.000 1.304 93 S CA 0.103 58.323 58.200 0.033 0.000 1.063 93 S CB 0.538 63.744 63.200 0.010 0.000 0.881 93 S HN 0.587 nan 8.310 nan 0.000 0.493 94 E N 3.490 123.704 120.200 0.025 0.000 2.130 94 E HA -0.226 4.119 4.350 -0.007 0.000 0.196 94 E C 2.150 178.774 176.600 0.038 0.000 0.998 94 E CA 1.708 58.145 56.400 0.062 0.000 0.806 94 E CB -0.301 29.395 29.700 -0.008 0.000 0.738 94 E HN 0.953 nan 8.360 nan 0.000 0.459 95 E N 0.600 120.782 120.200 -0.030 0.000 2.219 95 E HA -0.209 4.137 4.350 -0.007 0.000 0.198 95 E C 1.800 178.371 176.600 -0.048 0.000 0.998 95 E CA 1.355 57.732 56.400 -0.039 0.000 0.818 95 E CB -0.766 28.900 29.700 -0.057 0.000 0.741 95 E HN 0.217 nan 8.360 nan 0.000 0.477 96 L N -0.907 120.232 121.223 -0.140 0.000 2.056 96 L HA -0.019 4.317 4.340 -0.007 0.000 0.207 96 L C 2.251 178.948 176.870 -0.289 0.000 1.078 96 L CA 1.788 56.456 54.840 -0.288 0.000 0.749 96 L CB -0.385 41.310 42.059 -0.607 0.000 0.901 96 L HN 0.520 nan 8.230 nan 0.000 0.433 97 Y N -2.177 118.168 120.300 0.075 0.000 2.343 97 Y HA 0.055 4.601 4.550 -0.007 0.000 0.294 97 Y C 2.319 178.234 175.900 0.025 0.000 1.122 97 Y CA 0.632 58.769 58.100 0.062 0.000 1.173 97 Y CB -0.394 38.083 38.460 0.029 0.000 1.077 97 Y HN 0.002 nan 8.280 nan 0.000 0.542 98 I N 0.351 121.003 120.570 0.137 0.000 2.423 98 I HA -0.306 3.860 4.170 -0.007 0.000 0.254 98 I C 2.633 178.753 176.117 0.005 0.000 1.151 98 I CA 1.246 62.580 61.300 0.055 0.000 1.421 98 I CB -0.086 37.933 38.000 0.031 0.000 1.079 98 I HN 0.197 nan 8.210 nan 0.000 0.431 99 R N 1.027 121.520 120.500 -0.012 0.000 2.115 99 R HA -0.174 4.162 4.340 -0.007 0.000 0.226 99 R C 2.451 178.663 176.300 -0.145 0.000 1.100 99 R CA 1.626 57.677 56.100 -0.081 0.000 0.980 99 R CB -0.106 30.137 30.300 -0.095 0.000 0.875 99 R HN 0.341 nan 8.270 nan 0.000 0.445 100 K N -0.097 120.249 120.400 -0.090 0.000 2.007 100 K HA 0.041 4.356 4.320 -0.007 0.000 0.206 100 K C 1.662 178.227 176.600 -0.059 0.000 1.047 100 K CA 1.514 57.743 56.287 -0.097 0.000 0.937 100 K CB -0.489 32.044 32.500 0.055 0.000 0.718 100 K HN 0.373 nan 8.250 nan 0.000 0.438 101 A N -1.402 121.406 122.820 -0.021 0.000 2.508 101 A HA 0.563 4.879 4.320 -0.007 0.000 0.250 101 A C 1.233 178.803 177.584 -0.023 0.000 1.208 101 A CA 0.964 52.983 52.037 -0.030 0.000 0.960 101 A CB 0.063 19.044 19.000 -0.031 0.000 1.099 101 A HN 1.759 nan 8.150 nan 0.000 0.542 102 G N -0.280 108.509 108.800 -0.017 0.000 2.655 102 G HA2 -0.136 3.820 3.960 -0.007 0.000 0.680 102 G HA3 -0.136 3.820 3.960 -0.007 0.000 0.680 102 G C 0.099 174.996 174.900 -0.006 0.000 1.302 102 G CA 0.005 45.095 45.100 -0.017 0.000 0.872 102 G HN 0.163 nan 8.290 nan 0.000 0.540 103 E N 0.506 120.700 120.200 -0.010 0.000 2.268 103 E HA -0.062 4.284 4.350 -0.007 0.000 0.195 103 E C 2.307 178.902 176.600 -0.008 0.000 0.995 103 E CA 1.371 57.767 56.400 -0.007 0.000 0.836 103 E CB -0.111 29.583 29.700 -0.011 0.000 0.763 103 E HN 0.773 nan 8.360 nan 0.000 0.491 104 E N 1.543 121.736 120.200 -0.011 0.000 2.114 104 E HA -0.259 4.087 4.350 -0.007 0.000 0.199 104 E C 2.149 178.741 176.600 -0.013 0.000 1.008 104 E CA 1.714 58.106 56.400 -0.014 0.000 0.810 104 E CB -0.891 28.798 29.700 -0.019 0.000 0.739 104 E HN 0.540 nan 8.360 nan 0.000 0.456 105 I N 0.755 121.320 120.570 -0.009 0.000 3.291 105 I HA -0.035 4.131 4.170 -0.007 0.000 0.279 105 I C 2.063 178.171 176.117 -0.015 0.000 1.294 105 I CA 1.128 62.421 61.300 -0.012 0.000 1.428 105 I CB -0.655 37.343 38.000 -0.003 0.000 1.070 105 I HN 0.094 nan 8.210 nan 0.000 0.478 106 T N -1.059 113.490 114.554 -0.009 0.000 2.881 106 T HA -0.135 4.211 4.350 -0.007 0.000 0.270 106 T C 1.455 176.135 174.700 -0.034 0.000 1.068 106 T CA 1.647 63.735 62.100 -0.020 0.000 1.131 106 T CB -0.462 68.397 68.868 -0.015 0.000 0.871 106 T HN 0.583 nan 8.240 nan 0.000 0.479 107 E N 0.769 120.957 120.200 -0.021 0.000 2.385 107 E HA 0.089 4.434 4.350 -0.007 0.000 0.194 107 E C 1.845 178.455 176.600 0.017 0.000 1.013 107 E CA 0.258 56.654 56.400 -0.006 0.000 0.866 107 E CB 0.102 29.805 29.700 0.004 0.000 0.832 107 E HN 0.582 nan 8.360 nan 0.000 0.500 108 Q N 0.419 120.215 119.800 -0.007 0.000 2.201 108 Q HA 0.217 4.552 4.340 -0.007 0.000 0.217 108 Q C 0.031 176.010 176.000 -0.035 0.000 0.860 108 Q CA -0.021 55.780 55.803 -0.004 0.000 0.984 108 Q CB 0.262 28.988 28.738 -0.019 0.000 1.095 108 Q HN 0.286 nan 8.270 nan 0.000 0.477 109 M N -3.093 116.451 119.600 -0.094 0.000 2.721 109 M HA 0.452 4.928 4.480 -0.007 0.000 0.271 109 M C -1.489 174.656 176.300 -0.259 0.000 1.259 109 M CA -0.939 54.276 55.300 -0.142 0.000 0.835 109 M CB 1.293 33.849 32.600 -0.074 0.000 1.689 109 M HN -0.221 nan 8.290 nan 0.000 0.470 110 F N 2.444 122.374 119.950 -0.035 0.000 2.423 110 F HA 0.365 4.887 4.527 -0.008 0.000 0.356 110 F C 0.261 175.993 175.800 -0.115 0.000 1.170 110 F CA -0.336 57.616 58.000 -0.080 0.000 1.163 110 F CB -0.204 38.788 39.000 -0.014 0.000 1.318 110 F HN 0.462 nan 8.300 nan 0.000 0.569 111 N N 4.285 122.979 118.700 -0.011 0.000 2.493 111 N HA 0.626 5.362 4.740 -0.007 0.000 0.275 111 N C -0.642 174.877 175.510 0.015 0.000 1.186 111 N CA -0.172 52.810 53.050 -0.112 0.000 0.978 111 N CB 1.833 40.276 38.487 -0.074 0.000 1.184 111 N HN 0.447 nan 8.380 nan 0.000 0.487 112 F N -2.142 117.813 119.950 0.008 0.000 2.842 112 F HA 0.548 5.070 4.527 -0.008 0.000 0.319 112 F C -1.585 174.229 175.800 0.024 0.000 1.159 112 F CA -1.279 56.723 58.000 0.003 0.000 0.902 112 F CB 0.353 39.347 39.000 -0.010 0.000 1.311 112 F HN 0.114 nan 8.300 nan 0.000 0.453 113 I N 0.903 121.647 120.570 0.291 0.000 2.947 113 I HA 0.811 4.976 4.170 -0.007 0.000 0.314 113 I C 0.367 176.613 176.117 0.215 0.000 1.028 113 I CA -0.287 61.124 61.300 0.184 0.000 1.077 113 I CB 2.169 40.238 38.000 0.116 0.000 1.274 113 I HN 0.941 nan 8.210 nan 0.000 0.485 119 R N 2.629 123.113 120.500 -0.027 0.000 2.428 119 R HA 0.581 4.917 4.340 -0.007 0.000 0.294 119 R C -0.065 176.228 176.300 -0.012 0.000 1.000 119 R CA -0.807 55.288 56.100 -0.007 0.000 0.960 119 R CB 1.967 32.235 30.300 -0.054 0.000 1.076 119 R HN 0.294 nan 8.270 nan 0.000 0.475 120 V N -1.683 118.170 119.914 -0.103 0.000 3.181 120 V HA 0.995 5.111 4.120 -0.007 0.000 0.308 120 V C -1.078 174.759 176.094 -0.429 0.000 1.214 120 V CA -1.024 61.167 62.300 -0.181 0.000 1.053 120 V CB 2.065 33.812 31.823 -0.126 0.000 1.069 120 V HN 0.886 nan 8.190 nan 0.000 0.441 121 A N 1.708 124.350 122.820 -0.296 0.000 2.572 121 A HA 0.829 5.145 4.320 -0.007 0.000 0.295 121 A C -0.994 176.495 177.584 -0.157 0.000 1.072 121 A CA -0.876 50.982 52.037 -0.300 0.000 0.691 121 A CB 1.570 20.493 19.000 -0.128 0.000 1.291 121 A HN 1.138 nan 8.150 nan 0.000 0.404 122 L N 2.575 123.741 121.223 -0.096 0.000 2.410 122 L HA 0.274 4.609 4.340 -0.007 0.000 0.273 122 L C 1.317 178.203 176.870 0.027 0.000 1.152 122 L CA -0.357 54.473 54.840 -0.017 0.000 0.855 122 L CB 0.372 42.356 42.059 -0.126 0.000 1.129 122 L HN 0.866 nan 8.230 nan 0.000 0.463 123 R N 5.136 125.662 120.500 0.043 0.000 2.570 123 R HA 0.121 4.457 4.340 -0.007 0.000 0.277 123 R C -2.190 174.081 176.300 -0.048 0.000 1.039 123 R CA -1.105 54.934 56.100 -0.101 0.000 1.065 123 R CB 0.419 30.795 30.300 0.127 0.000 0.964 123 R HN 0.356 nan 8.270 nan 0.000 0.428 124 P HA 0.039 nan 4.420 nan 0.000 0.257 124 P C -1.004 176.287 177.300 -0.015 0.000 1.241 124 P CA 0.508 63.574 63.100 -0.056 0.000 0.816 124 P CB 0.410 32.055 31.700 -0.091 0.000 1.150 125 E N -2.500 117.699 120.200 -0.002 0.000 2.407 125 E HA 0.377 4.723 4.350 -0.007 0.000 0.279 125 E C 0.019 176.713 176.600 0.157 0.000 1.012 125 E CA -0.867 55.583 56.400 0.085 0.000 0.800 125 E CB 0.410 30.160 29.700 0.083 0.000 1.276 125 E HN -0.347 nan 8.360 nan 0.000 0.452 126 M N 0.881 120.570 119.600 0.148 0.000 2.447 126 M HA 0.068 4.544 4.480 -0.007 0.000 0.266 126 M C 1.517 177.925 176.300 0.181 0.000 1.120 126 M CA 1.851 57.254 55.300 0.172 0.000 1.166 126 M CB -0.309 32.382 32.600 0.152 0.000 1.349 126 M HN 0.746 nan 8.290 nan 0.000 0.463 127 T N 1.537 116.184 114.554 0.155 0.000 2.653 127 T HA -0.126 4.219 4.350 -0.007 0.000 0.268 127 T C -0.859 173.840 174.700 -0.002 0.000 1.035 127 T CA 2.062 64.224 62.100 0.102 0.000 1.154 127 T CB -1.673 67.251 68.868 0.095 0.000 0.862 127 T HN 0.299 nan 8.240 nan 0.000 0.441 128 P HA 0.003 nan 4.420 nan 0.000 0.218 128 P C 1.618 178.719 177.300 -0.333 0.000 1.148 128 P CA 1.001 63.952 63.100 -0.248 0.000 0.822 128 P CB -0.124 31.496 31.700 -0.133 0.000 0.784 129 S N -0.798 114.847 115.700 -0.092 0.000 2.406 129 S HA -0.084 4.382 4.470 -0.007 0.000 0.228 129 S C 1.716 176.298 174.600 -0.029 0.000 1.020 129 S CA 0.527 58.702 58.200 -0.042 0.000 0.965 129 S CB -1.044 62.218 63.200 0.103 0.000 0.798 129 S HN 0.064 nan 8.310 nan 0.000 0.488 130 L N 2.295 123.519 121.223 0.002 0.000 1.990 130 L HA -0.147 4.189 4.340 -0.007 0.000 0.213 130 L C 2.374 179.111 176.870 -0.221 0.000 1.072 130 L CA 2.158 56.939 54.840 -0.098 0.000 0.755 130 L CB -1.040 40.981 42.059 -0.063 0.000 0.889 130 L HN 0.253 nan 8.230 nan 0.000 0.432 131 A N -0.542 122.116 122.820 -0.269 0.000 1.877 131 A HA -0.264 4.051 4.320 -0.007 0.000 0.216 131 A C 2.534 179.944 177.584 -0.289 0.000 1.186 131 A CA 1.858 53.710 52.037 -0.309 0.000 0.620 131 A CB -0.764 17.979 19.000 -0.428 0.000 0.822 131 A HN 0.533 nan 8.150 nan 0.000 0.443 132 R N -0.599 119.697 120.500 -0.341 0.000 2.117 132 R HA -0.215 4.120 4.340 -0.007 0.000 0.243 132 R C 2.352 178.582 176.300 -0.116 0.000 1.143 132 R CA 2.011 57.980 56.100 -0.217 0.000 0.968 132 R CB -0.278 29.898 30.300 -0.207 0.000 0.863 132 R HN 0.699 nan 8.270 nan 0.000 0.444 133 Q N -0.020 119.726 119.800 -0.090 0.000 2.083 133 Q HA -0.091 4.245 4.340 -0.007 0.000 0.198 133 Q C 2.316 178.271 176.000 -0.076 0.000 0.969 133 Q CA 1.220 57.019 55.803 -0.006 0.000 0.838 133 Q CB 0.037 28.860 28.738 0.142 0.000 0.900 133 Q HN 0.411 nan 8.270 nan 0.000 0.436 134 L N 0.484 121.565 121.223 -0.236 0.000 2.046 134 L HA -0.216 4.120 4.340 -0.007 0.000 0.208 134 L C 2.357 179.128 176.870 -0.167 0.000 1.077 134 L CA 0.960 55.611 54.840 -0.314 0.000 0.747 134 L CB -0.436 41.390 42.059 -0.389 0.000 0.896 134 L HN 0.260 nan 8.230 nan 0.000 0.432 135 L N -0.492 120.655 121.223 -0.127 0.000 2.056 135 L HA -0.172 4.163 4.340 -0.007 0.000 0.207 135 L C 2.926 179.768 176.870 -0.046 0.000 1.078 135 L CA 1.074 55.870 54.840 -0.075 0.000 0.749 135 L CB -0.722 41.301 42.059 -0.060 0.000 0.901 135 L HN 0.241 nan 8.230 nan 0.000 0.433 136 A N 0.152 122.949 122.820 -0.037 0.000 1.917 136 A HA -0.238 4.078 4.320 -0.007 0.000 0.219 136 A C 2.290 179.874 177.584 -0.000 0.000 1.182 136 A CA 1.730 53.761 52.037 -0.010 0.000 0.633 136 A CB -0.373 18.631 19.000 0.006 0.000 0.819 136 A HN 0.321 nan 8.150 nan 0.000 0.448 137 K N -1.114 119.284 120.400 -0.003 0.000 2.211 137 K HA 0.114 4.429 4.320 -0.007 0.000 0.203 137 K C 1.497 178.093 176.600 -0.007 0.000 1.050 137 K CA 0.573 56.867 56.287 0.010 0.000 0.945 137 K CB -0.513 32.001 32.500 0.024 0.000 0.732 137 K HN 0.665 nan 8.250 nan 0.000 0.451 138 G N 0.516 109.300 108.800 -0.027 0.000 2.566 138 G HA2 -0.451 3.505 3.960 -0.007 0.000 0.280 138 G HA3 -0.451 3.505 3.960 -0.007 0.000 0.280 138 G C 0.806 175.691 174.900 -0.025 0.000 1.225 138 G CA 1.027 46.112 45.100 -0.024 0.000 0.966 138 G HN 0.409 nan 8.290 nan 0.000 0.560 139 R N 0.033 120.524 120.500 -0.015 0.000 2.313 139 R HA 0.488 4.824 4.340 -0.007 0.000 0.199 139 R C 2.829 179.126 176.300 -0.006 0.000 0.958 139 R CA 2.268 58.360 56.100 -0.013 0.000 1.047 139 R CB -0.891 29.403 30.300 -0.009 0.000 0.955 139 R HN 2.006 nan 8.270 nan 0.000 0.481 140 S N -0.351 115.349 115.700 0.000 0.000 2.527 140 S HA 0.152 4.617 4.470 -0.007 0.000 0.222 140 S C 0.917 175.528 174.600 0.018 0.000 0.985 140 S CA -0.212 57.995 58.200 0.011 0.000 0.921 140 S CB -0.238 62.973 63.200 0.018 0.000 0.772 140 S HN 0.496 nan 8.310 nan 0.000 0.529 141 L N 3.801 125.028 121.223 0.006 0.000 2.477 141 L HA 0.318 4.653 4.340 -0.007 0.000 0.272 141 L C -0.308 176.563 176.870 0.002 0.000 1.157 141 L CA -0.373 54.472 54.840 0.008 0.000 0.889 141 L CB 0.710 42.738 42.059 -0.052 0.000 1.158 141 L HN 0.462 nan 8.230 nan 0.000 0.473 142 L N 4.660 125.901 121.223 0.029 0.000 2.281 142 L HA 0.445 4.780 4.340 -0.007 0.000 0.285 142 L C -0.621 176.253 176.870 0.006 0.000 1.074 142 L CA -0.482 54.371 54.840 0.021 0.000 0.817 142 L CB 0.549 42.631 42.059 0.037 0.000 1.168 142 L HN 0.493 nan 8.230 nan 0.000 0.434 143 L N 4.216 125.431 121.223 -0.013 0.000 2.334 143 L HA 0.598 4.934 4.340 -0.007 0.000 0.275 143 L C -1.611 175.250 176.870 -0.015 0.000 1.036 143 L CA -1.894 52.930 54.840 -0.027 0.000 0.807 143 L CB 1.273 43.310 42.059 -0.038 0.000 1.231 143 L HN 0.578 nan 8.230 nan 0.000 0.438 144 P HA 0.342 nan 4.420 nan 0.000 0.275 144 P C -1.255 176.026 177.300 -0.033 0.000 1.228 144 P CA -0.414 62.664 63.100 -0.037 0.000 0.786 144 P CB 1.280 32.958 31.700 -0.037 0.000 0.927 145 A N 2.573 125.357 122.820 -0.060 0.000 2.330 145 A HA 0.508 4.823 4.320 -0.007 0.000 0.313 145 A C -0.320 177.242 177.584 -0.036 0.000 1.124 145 A CA -0.747 51.283 52.037 -0.011 0.000 0.774 145 A CB 1.051 19.990 19.000 -0.100 0.000 1.198 145 A HN 0.463 nan 8.150 nan 0.000 0.465 146 K N 2.619 123.046 120.400 0.046 0.000 2.464 146 K HA 0.297 4.612 4.320 -0.007 0.000 0.252 146 K C -1.803 175.005 176.600 0.347 0.000 1.000 146 K CA -0.152 56.038 56.287 -0.161 0.000 0.951 146 K CB 1.213 33.176 32.500 -0.895 0.000 1.183 146 K HN 0.643 nan 8.250 nan 0.000 0.445 147 W N 3.136 124.533 121.300 0.162 0.000 2.520 147 W HA 0.304 4.959 4.660 -0.008 0.000 0.323 147 W C -0.064 176.838 176.519 0.638 0.000 1.062 147 W CA -0.944 56.600 57.345 0.332 0.000 1.215 147 W CB 0.659 30.115 29.460 -0.007 0.000 1.340 147 W HN 0.435 nan 8.180 nan 0.000 0.516 148 Y N 0.375 121.110 120.300 0.726 0.000 2.576 148 Y HA 0.828 5.374 4.550 -0.008 0.000 0.346 148 Y C -0.581 175.370 175.900 0.085 0.000 1.018 148 Y CA -1.439 56.927 58.100 0.444 0.000 1.050 148 Y CB 1.671 40.343 38.460 0.353 0.000 1.280 148 Y HN 0.347 nan 8.280 nan 0.000 0.474 149 S N 2.306 117.895 115.700 -0.185 0.000 2.607 149 S HA 0.658 5.124 4.470 -0.007 0.000 0.273 149 S C -1.201 173.338 174.600 -0.102 0.000 1.148 149 S CA -0.961 56.932 58.200 -0.510 0.000 0.833 149 S CB 1.597 64.187 63.200 -1.017 0.000 1.130 149 S HN 0.765 nan 8.310 nan 0.000 0.470 150 I N 1.521 121.997 120.570 -0.156 0.000 2.998 150 I HA 0.284 4.450 4.170 -0.007 0.000 0.338 150 I C -2.506 173.595 176.117 -0.027 0.000 1.413 150 I CA -1.767 59.440 61.300 -0.156 0.000 0.880 150 I CB 0.672 38.402 38.000 -0.450 0.000 2.051 150 I HN 0.397 nan 8.210 nan 0.000 0.561 151 P HA 0.088 nan 4.420 nan 0.000 0.274 151 P C -0.563 176.755 177.300 0.031 0.000 1.231 151 P CA -0.058 63.066 63.100 0.041 0.000 0.790 151 P CB 1.192 32.888 31.700 -0.005 0.000 0.951 152 Q N 0.523 120.295 119.800 -0.047 0.000 2.306 152 Q HA 0.386 4.721 4.340 -0.007 0.000 0.241 152 Q C -0.997 174.822 176.000 -0.302 0.000 0.948 152 Q CA -0.121 55.413 55.803 -0.448 0.000 0.886 152 Q CB 0.656 29.059 28.738 -0.559 0.000 1.227 152 Q HN 0.527 nan 8.270 nan 0.000 0.457 153 C N 1.843 120.777 119.300 -0.610 0.000 3.080 153 C HA 0.592 5.047 4.460 -0.007 0.000 0.307 153 C C -1.681 172.918 174.990 -0.651 0.000 1.311 153 C CA -0.759 58.008 59.018 -0.417 0.000 1.533 153 C CB 1.037 28.511 27.740 -0.444 0.000 1.970 153 C HN 0.940 nan 8.230 nan 0.000 0.467 154 W N 1.260 122.507 121.300 -0.089 0.000 2.830 154 W HA 0.663 5.319 4.660 -0.006 0.000 0.335 154 W C -0.108 176.574 176.519 0.273 0.000 1.043 154 W CA -0.354 57.047 57.345 0.093 0.000 1.239 154 W CB 0.924 30.396 29.460 0.021 0.000 1.378 154 W HN 0.434 nan 8.180 nan 0.000 0.456 155 R N 2.842 123.649 120.500 0.511 0.000 2.476 155 R HA 0.308 4.644 4.340 -0.007 0.000 0.305 155 R C -1.456 175.024 176.300 0.300 0.000 0.965 155 R CA -1.027 55.264 56.100 0.319 0.000 0.867 155 R CB 1.207 31.608 30.300 0.168 0.000 1.176 155 R HN 0.519 nan 8.270 nan 0.000 0.447 156 Y N 4.414 124.575 120.300 -0.231 0.000 2.585 156 Y HA 0.214 4.761 4.550 -0.006 0.000 0.354 156 Y C -0.435 175.367 175.900 -0.164 0.000 1.024 156 Y CA 0.531 58.357 58.100 -0.457 0.000 1.321 156 Y CB 0.248 38.165 38.460 -0.905 0.000 1.151 156 Y HN 0.592 nan 8.280 nan 0.000 0.525 157 E N 2.582 122.594 120.200 -0.313 0.000 2.437 157 E HA 0.710 5.055 4.350 -0.007 0.000 0.253 157 E C -1.102 175.334 176.600 -0.273 0.000 0.905 157 E CA -1.107 55.140 56.400 -0.254 0.000 0.871 157 E CB 1.650 31.294 29.700 -0.093 0.000 1.649 157 E HN 0.504 nan 8.360 nan 0.000 0.422 158 A N 0.430 123.152 122.820 -0.162 0.000 2.279 158 A HA 0.457 4.773 4.320 -0.007 0.000 0.303 158 A C 0.542 178.092 177.584 -0.055 0.000 1.108 158 A CA -0.058 51.912 52.037 -0.111 0.000 0.830 158 A CB 0.316 19.265 19.000 -0.084 0.000 1.106 158 A HN 0.409 nan 8.150 nan 0.000 0.493 159 I N -0.204 120.347 120.570 -0.031 0.000 3.194 159 I HA -0.012 4.154 4.170 -0.007 0.000 0.271 159 I C 2.425 178.541 176.117 -0.002 0.000 1.150 159 I CA 1.912 63.209 61.300 -0.004 0.000 1.440 159 I CB -0.188 37.820 38.000 0.013 0.000 1.276 159 I HN 0.742 nan 8.210 nan 0.000 0.457 160 T N -1.128 113.423 114.554 -0.005 0.000 3.194 160 T HA 0.177 4.523 4.350 -0.007 0.000 0.251 160 T C 1.032 175.728 174.700 -0.006 0.000 1.132 160 T CA 0.274 62.372 62.100 -0.002 0.000 1.028 160 T CB -0.772 68.095 68.868 -0.001 0.000 0.976 160 T HN 0.214 nan 8.240 nan 0.000 0.535 161 R N 0.171 120.664 120.500 -0.012 0.000 2.860 161 R HA 0.747 5.083 4.340 -0.007 0.000 0.282 161 R C 1.304 177.597 176.300 -0.012 0.000 1.408 161 R CA -0.024 56.068 56.100 -0.014 0.000 1.636 161 R CB -0.920 29.367 30.300 -0.022 0.000 1.187 161 R HN 0.827 nan 8.270 nan 0.000 0.611 162 G N 1.373 110.171 108.800 -0.002 0.000 3.594 162 G HA2 -0.278 3.678 3.960 -0.007 0.000 0.285 162 G HA3 -0.278 3.678 3.960 -0.007 0.000 0.285 162 G C 0.631 175.533 174.900 0.004 0.000 1.551 162 G CA 0.282 45.383 45.100 0.002 0.000 1.061 162 G HN 0.802 nan 8.290 nan 0.000 0.624 163 R N 1.293 121.790 120.500 -0.004 0.000 2.747 163 R HA 0.578 4.914 4.340 -0.007 0.000 0.278 163 R C 1.345 177.653 176.300 0.013 0.000 1.153 163 R CA 0.504 56.604 56.100 0.001 0.000 1.206 163 R CB 0.144 30.441 30.300 -0.006 0.000 1.161 163 R HN 0.756 nan 8.270 nan 0.000 0.589 164 R N 0.087 120.604 120.500 0.028 0.000 2.637 164 R HA 0.268 4.604 4.340 -0.007 0.000 0.446 164 R C 0.128 176.461 176.300 0.056 0.000 1.024 164 R CA -0.444 55.679 56.100 0.038 0.000 1.080 164 R CB 0.408 30.726 30.300 0.030 0.000 1.421 164 R HN 0.657 nan 8.270 nan 0.000 0.593 165 R N -0.068 120.488 120.500 0.093 0.000 4.070 165 R HA -0.211 4.125 4.340 -0.007 0.000 0.439 165 R C -0.258 176.058 176.300 0.027 0.000 0.831 165 R CA 2.364 58.575 56.100 0.185 0.000 1.684 165 R CB -0.882 29.599 30.300 0.301 0.000 2.331 165 R HN 0.609 nan 8.270 nan 0.000 0.477 166 E N 0.903 121.005 120.200 -0.164 0.000 2.304 166 E HA 0.209 4.554 4.350 -0.007 0.000 0.277 166 E C -1.495 174.946 176.600 -0.265 0.000 0.898 166 E CA -0.572 55.476 56.400 -0.588 0.000 0.764 166 E CB 1.484 30.662 29.700 -0.871 0.000 1.216 166 E HN 0.368 nan 8.360 nan 0.000 0.419 167 H N 2.289 121.113 119.070 -0.411 0.000 3.046 167 H HA 0.350 4.902 4.556 -0.007 0.000 0.363 167 H C -1.561 173.630 175.328 -0.227 0.000 1.203 167 H CA -0.608 55.338 56.048 -0.169 0.000 1.169 167 H CB 0.403 30.141 29.762 -0.041 0.000 1.851 167 H HN 0.347 nan 8.280 nan 0.000 0.546 168 Y N 0.903 121.306 120.300 0.172 0.000 2.374 168 Y HA 0.330 4.875 4.550 -0.008 0.000 0.322 168 Y C 0.613 176.670 175.900 0.263 0.000 1.275 168 Y CA -0.183 58.024 58.100 0.178 0.000 1.307 168 Y CB 1.470 40.189 38.460 0.432 0.000 1.282 168 Y HN 0.659 nan 8.280 nan 0.000 0.509 169 Q N 1.549 121.515 119.800 0.277 0.000 2.313 169 Q HA 0.149 4.484 4.340 -0.007 0.000 0.255 169 Q C -2.103 173.931 176.000 0.058 0.000 0.944 169 Q CA -0.753 55.181 55.803 0.217 0.000 0.881 169 Q CB 0.858 29.748 28.738 0.253 0.000 1.375 169 Q HN 0.768 nan 8.270 nan 0.000 0.422 170 W N 5.386 126.471 121.300 -0.358 0.000 2.585 170 W HA 0.302 4.957 4.660 -0.008 0.000 0.337 170 W C -0.986 175.401 176.519 -0.219 0.000 1.226 170 W CA -0.175 56.848 57.345 -0.537 0.000 1.463 170 W CB -0.168 28.495 29.460 -1.329 0.000 1.458 170 W HN 0.621 nan 8.180 nan 0.000 0.458 171 N N 4.041 122.692 118.700 -0.081 0.000 2.445 171 N HA 0.594 5.330 4.740 -0.007 0.000 0.264 171 N C -0.893 174.355 175.510 -0.438 0.000 1.227 171 N CA -0.173 52.757 53.050 -0.200 0.000 0.963 171 N CB 0.751 39.262 38.487 0.040 0.000 1.188 171 N HN 0.341 nan 8.380 nan 0.000 0.491 172 M N 0.916 120.213 119.600 -0.504 0.000 2.362 172 M HA 0.258 4.734 4.480 -0.007 0.000 0.242 172 M C -2.474 173.666 176.300 -0.266 0.000 0.995 172 M CA -0.142 54.789 55.300 -0.615 0.000 0.904 172 M CB 1.289 32.826 32.600 -1.772 0.000 2.202 172 M HN 0.412 nan 8.290 nan 0.000 0.464 173 D N 5.393 125.911 120.400 0.197 0.000 2.936 173 D HA 0.537 5.173 4.640 -0.007 0.000 0.238 173 D C -1.085 175.378 176.300 0.272 0.000 1.248 173 D CA -0.205 53.920 54.000 0.210 0.000 0.903 173 D CB 2.305 43.217 40.800 0.186 0.000 1.544 173 D HN 0.539 nan 8.370 nan 0.000 0.543 174 I N 3.085 123.764 120.570 0.182 0.000 2.377 174 I HA 0.459 4.624 4.170 -0.007 0.000 0.293 174 I C 0.252 176.368 176.117 -0.002 0.000 0.987 174 I CA -0.882 60.457 61.300 0.065 0.000 1.185 174 I CB 1.819 39.873 38.000 0.091 0.000 1.341 174 I HN 0.254 nan 8.210 nan 0.000 0.455 175 I N 2.964 123.491 120.570 -0.073 0.000 2.608 175 I HA 0.803 4.968 4.170 -0.007 0.000 0.295 175 I C 0.520 176.588 176.117 -0.081 0.000 1.049 175 I CA -0.273 60.972 61.300 -0.090 0.000 1.063 175 I CB 2.200 40.093 38.000 -0.178 0.000 1.248 175 I HN 0.787 nan 8.210 nan 0.000 0.424 176 G N 4.249 113.017 108.800 -0.053 0.000 2.176 176 G HA2 -0.158 3.798 3.960 -0.007 0.000 0.232 176 G HA3 -0.158 3.798 3.960 -0.007 0.000 0.232 176 G C -0.293 174.595 174.900 -0.019 0.000 0.986 176 G CA 0.026 45.102 45.100 -0.039 0.000 0.643 176 G HN 0.737 nan 8.290 nan 0.000 0.522 177 V N 2.167 122.075 119.914 -0.010 0.000 2.313 177 V HA 0.375 4.490 4.120 -0.007 0.000 0.278 177 V C 1.376 177.478 176.094 0.013 0.000 1.017 177 V CA -0.611 61.690 62.300 0.003 0.000 0.823 177 V CB 1.478 33.306 31.823 0.009 0.000 1.010 177 V HN 0.169 nan 8.190 nan 0.000 0.443 178 K N 2.071 122.479 120.400 0.014 0.000 2.057 178 K HA -0.042 4.273 4.320 -0.007 0.000 0.207 178 K C 1.378 177.996 176.600 0.030 0.000 1.049 178 K CA 1.197 57.495 56.287 0.020 0.000 0.931 178 K CB 0.031 32.540 32.500 0.016 0.000 0.714 178 K HN 0.769 nan 8.250 nan 0.000 0.440 179 S N -0.573 115.145 115.700 0.031 0.000 2.652 179 S HA 0.111 4.577 4.470 -0.007 0.000 0.267 179 S C 1.153 175.787 174.600 0.057 0.000 1.201 179 S CA -0.667 57.557 58.200 0.040 0.000 0.996 179 S CB 1.402 64.621 63.200 0.033 0.000 1.054 179 S HN -0.081 nan 8.310 nan 0.000 0.561 180 V N 1.644 121.601 119.914 0.072 0.000 3.633 180 V HA 0.045 4.161 4.120 -0.007 0.000 0.283 180 V C 2.137 178.289 176.094 0.097 0.000 1.305 180 V CA 0.992 63.360 62.300 0.113 0.000 1.153 180 V CB -0.817 31.097 31.823 0.151 0.000 0.950 180 V HN 1.000 nan 8.190 nan 0.000 0.432 181 S N 0.007 115.737 115.700 0.050 0.000 2.447 181 S HA -0.160 4.306 4.470 -0.007 0.000 0.233 181 S C 2.124 176.740 174.600 0.026 0.000 1.006 181 S CA 1.353 59.562 58.200 0.015 0.000 0.957 181 S CB -0.362 62.845 63.200 0.011 0.000 0.773 181 S HN 0.739 nan 8.310 nan 0.000 0.507 182 S N 1.697 117.433 115.700 0.061 0.000 2.414 182 S HA -0.001 4.465 4.470 -0.007 0.000 0.227 182 S C 1.634 176.305 174.600 0.118 0.000 1.022 182 S CA 0.702 58.957 58.200 0.091 0.000 0.958 182 S CB -0.438 62.814 63.200 0.086 0.000 0.797 182 S HN 0.470 nan 8.310 nan 0.000 0.493 183 E N 1.379 121.665 120.200 0.142 0.000 2.051 183 E HA -0.046 4.299 4.350 -0.007 0.000 0.192 183 E C 2.153 178.823 176.600 0.117 0.000 0.991 183 E CA 1.319 57.847 56.400 0.214 0.000 0.799 183 E CB -0.630 29.292 29.700 0.371 0.000 0.748 183 E HN 0.373 nan 8.360 nan 0.000 0.449 184 V N 1.015 120.892 119.914 -0.062 0.000 2.332 184 V HA -0.286 3.829 4.120 -0.007 0.000 0.248 184 V C 2.276 178.224 176.094 -0.244 0.000 1.055 184 V CA 2.056 64.107 62.300 -0.415 0.000 1.038 184 V CB -0.374 31.214 31.823 -0.391 0.000 0.651 184 V HN 0.295 nan 8.190 nan 0.000 0.450 185 E N -0.394 119.756 120.200 -0.084 0.000 2.076 185 E HA -0.111 4.235 4.350 -0.007 0.000 0.190 185 E C 2.295 178.957 176.600 0.104 0.000 0.979 185 E CA 0.774 57.176 56.400 0.002 0.000 0.807 185 E CB -0.027 29.748 29.700 0.127 0.000 0.761 185 E HN 0.523 nan 8.360 nan 0.000 0.454 186 L N 0.509 121.799 121.223 0.111 0.000 2.083 186 L HA -0.187 4.148 4.340 -0.007 0.000 0.209 186 L C 2.427 179.255 176.870 -0.069 0.000 1.083 186 L CA 0.754 55.703 54.840 0.182 0.000 0.752 186 L CB -0.252 42.008 42.059 0.335 0.000 0.899 186 L HN 0.106 nan 8.230 nan 0.000 0.433 187 V N -1.432 118.289 119.914 -0.322 0.000 2.323 187 V HA -0.286 3.830 4.120 -0.007 0.000 0.244 187 V C 2.584 178.454 176.094 -0.373 0.000 1.041 187 V CA 1.619 63.642 62.300 -0.460 0.000 1.025 187 V CB -0.670 30.935 31.823 -0.363 0.000 0.656 187 V HN 0.523 nan 8.190 nan 0.000 0.451 188 C N 0.695 119.832 119.300 -0.271 0.000 2.396 188 C HA -0.212 4.243 4.460 -0.007 0.000 0.277 188 C C 3.131 178.009 174.990 -0.187 0.000 1.231 188 C CA 1.092 59.974 59.018 -0.227 0.000 1.775 188 C CB -1.456 26.085 27.740 -0.332 0.000 2.036 188 C HN 0.648 nan 8.230 nan 0.000 0.484 189 A N 0.348 123.033 122.820 -0.225 0.000 1.877 189 A HA 0.074 4.389 4.320 -0.007 0.000 0.216 189 A C 2.402 179.776 177.584 -0.350 0.000 1.186 189 A CA 2.136 53.793 52.037 -0.633 0.000 0.620 189 A CB -1.021 17.616 19.000 -0.605 0.000 0.822 189 A HN 0.590 nan 8.150 nan 0.000 0.443 190 A N -0.820 121.753 122.820 -0.412 0.000 1.908 190 A HA -0.213 4.102 4.320 -0.007 0.000 0.218 190 A C 2.318 179.788 177.584 -0.189 0.000 1.181 190 A CA 1.885 53.736 52.037 -0.311 0.000 0.627 190 A CB -1.318 17.379 19.000 -0.504 0.000 0.818 190 A HN 0.642 nan 8.150 nan 0.000 0.445 191 C N -1.330 117.663 119.300 -0.512 0.000 2.457 191 C HA -0.032 4.423 4.460 -0.007 0.000 0.278 191 C C 2.984 177.523 174.990 -0.752 0.000 1.309 191 C CA 1.285 59.765 59.018 -0.896 0.000 1.735 191 C CB -1.515 25.023 27.740 -2.003 0.000 1.992 191 C HN 0.639 nan 8.230 nan 0.000 0.493 192 T N 1.544 115.795 114.554 -0.505 0.000 2.720 192 T HA -0.144 4.202 4.350 -0.007 0.000 0.268 192 T C 2.143 176.793 174.700 -0.083 0.000 1.037 192 T CA 1.799 63.856 62.100 -0.072 0.000 1.144 192 T CB -0.409 68.555 68.868 0.161 0.000 0.864 192 T HN 0.655 nan 8.240 nan 0.000 0.444 193 A N 1.277 124.027 122.820 -0.116 0.000 1.877 193 A HA -0.006 4.309 4.320 -0.007 0.000 0.216 193 A C 2.332 179.887 177.584 -0.047 0.000 1.186 193 A CA 1.460 53.418 52.037 -0.132 0.000 0.620 193 A CB -0.682 18.240 19.000 -0.130 0.000 0.822 193 A HN 0.448 nan 8.150 nan 0.000 0.443 194 M N -1.165 118.469 119.600 0.057 0.000 2.279 194 M HA -0.190 4.286 4.480 -0.007 0.000 0.264 194 M C 2.404 178.837 176.300 0.222 0.000 1.062 194 M CA 1.790 57.219 55.300 0.215 0.000 1.099 194 M CB -0.157 32.664 32.600 0.368 0.000 1.394 194 M HN 0.655 nan 8.290 nan 0.000 0.426 195 Q N -0.562 119.320 119.800 0.137 0.000 2.212 195 Q HA -0.072 4.263 4.340 -0.007 0.000 0.199 195 Q C 1.822 177.905 176.000 0.138 0.000 0.950 195 Q CA 1.203 57.139 55.803 0.221 0.000 0.863 195 Q CB 0.265 29.100 28.738 0.163 0.000 0.944 195 Q HN 0.371 nan 8.270 nan 0.000 0.465 196 S N 0.683 116.413 115.700 0.051 0.000 2.402 196 S HA -0.036 4.429 4.470 -0.007 0.000 0.229 196 S C 1.667 176.265 174.600 -0.003 0.000 1.021 196 S CA 0.670 58.870 58.200 0.000 0.000 0.974 196 S CB -0.043 63.107 63.200 -0.084 0.000 0.800 196 S HN 0.374 nan 8.310 nan 0.000 0.484 197 L N 0.532 121.762 121.223 0.011 0.000 2.465 197 L HA 0.141 4.476 4.340 -0.007 0.000 0.224 197 L C 1.754 178.696 176.870 0.121 0.000 1.145 197 L CA 0.626 55.499 54.840 0.055 0.000 0.834 197 L CB -0.340 41.754 42.059 0.058 0.000 0.944 197 L HN 0.536 nan 8.230 nan 0.000 0.451 198 G N -0.463 108.412 108.800 0.126 0.000 2.192 198 G HA2 -0.188 3.768 3.960 -0.007 0.000 0.193 198 G HA3 -0.188 3.768 3.960 -0.007 0.000 0.193 198 G C 0.025 175.009 174.900 0.141 0.000 0.999 198 G CA -0.592 44.584 45.100 0.125 0.000 0.659 198 G HN 0.123 nan 8.290 nan 0.000 0.503 199 L N 1.985 123.322 121.223 0.191 0.000 2.375 199 L HA 0.692 5.027 4.340 -0.007 0.000 0.271 199 L C 1.083 178.094 176.870 0.234 0.000 1.107 199 L CA -0.059 54.888 54.840 0.178 0.000 0.806 199 L CB 1.634 43.811 42.059 0.197 0.000 1.146 199 L HN 0.399 nan 8.230 nan 0.000 0.447 200 S N -0.483 115.219 115.700 0.002 0.000 2.726 200 S HA 0.358 4.824 4.470 -0.007 0.000 0.308 200 S C 0.751 174.916 174.600 -0.725 0.000 1.115 200 S CA -0.478 57.651 58.200 -0.118 0.000 0.965 200 S CB 1.653 64.823 63.200 -0.050 0.000 1.145 200 S HN 0.526 nan 8.310 nan 0.000 0.532 201 S N 0.712 115.857 115.700 -0.926 0.000 2.442 201 S HA -0.020 4.446 4.470 -0.007 0.000 0.236 201 S C 2.231 176.467 174.600 -0.607 0.000 1.007 201 S CA 1.316 58.767 58.200 -1.249 0.000 0.965 201 S CB -1.046 61.619 63.200 -0.891 0.000 0.773 201 S HN 0.966 nan 8.310 nan 0.000 0.504 202 K N 2.031 122.214 120.400 -0.361 0.000 2.097 202 K HA -0.119 4.196 4.320 -0.007 0.000 0.205 202 K C 1.604 178.074 176.600 -0.216 0.000 1.050 202 K CA 1.653 57.810 56.287 -0.217 0.000 0.938 202 K CB -1.017 31.409 32.500 -0.123 0.000 0.718 202 K HN 0.430 nan 8.250 nan 0.000 0.442 203 D N -0.237 120.020 120.400 -0.239 0.000 2.085 203 D HA -0.014 4.621 4.640 -0.007 0.000 0.199 203 D C 1.450 177.603 176.300 -0.245 0.000 0.981 203 D CA 2.038 55.933 54.000 -0.174 0.000 0.834 203 D CB -0.217 40.517 40.800 -0.111 0.000 0.992 203 D HN 0.479 nan 8.370 nan 0.000 0.457 204 V N -3.340 116.349 119.914 -0.375 0.000 3.221 204 V HA 0.939 5.055 4.120 -0.007 0.000 0.305 204 V C 0.131 175.857 176.094 -0.613 0.000 1.263 204 V CA -0.175 61.859 62.300 -0.444 0.000 1.048 204 V CB 1.468 33.169 31.823 -0.202 0.000 1.203 204 V HN 0.330 nan 8.190 nan 0.000 0.476 205 G N -1.461 106.981 108.800 -0.596 0.000 2.322 205 G HA2 0.544 4.499 3.960 -0.007 0.000 0.295 205 G HA3 0.544 4.499 3.960 -0.007 0.000 0.295 205 G C -1.964 172.914 174.900 -0.037 0.000 1.369 205 G CA 0.055 44.992 45.100 -0.272 0.000 0.821 205 G HN 1.405 nan 8.290 nan 0.000 0.536 206 V N 0.553 120.660 119.914 0.322 0.000 2.577 206 V HA 0.494 4.610 4.120 -0.007 0.000 0.303 206 V C -0.136 176.182 176.094 0.375 0.000 1.042 206 V CA -1.028 61.509 62.300 0.395 0.000 0.872 206 V CB 1.710 33.662 31.823 0.215 0.000 0.998 206 V HN 0.719 nan 8.190 nan 0.000 0.423 207 K N 4.027 124.580 120.400 0.255 0.000 2.249 207 K HA 0.639 4.954 4.320 -0.007 0.000 0.280 207 K C -1.065 175.524 176.600 -0.019 0.000 1.033 207 K CA -0.403 55.888 56.287 0.006 0.000 0.946 207 K CB 1.280 33.636 32.500 -0.239 0.000 1.005 207 K HN 0.405 nan 8.250 nan 0.000 0.469 208 I N 2.229 122.746 120.570 -0.087 0.000 2.493 208 I HA 0.297 4.463 4.170 -0.007 0.000 0.298 208 I C -0.149 175.823 176.117 -0.241 0.000 0.998 208 I CA -0.376 60.842 61.300 -0.137 0.000 1.137 208 I CB 1.667 39.550 38.000 -0.195 0.000 1.310 208 I HN 0.620 nan 8.210 nan 0.000 0.445 209 N N 1.975 120.569 118.700 -0.176 0.000 2.853 209 N HA 0.654 5.389 4.740 -0.007 0.000 0.258 209 N C -1.761 173.739 175.510 -0.018 0.000 1.444 209 N CA -0.541 52.425 53.050 -0.141 0.000 0.837 209 N CB 2.116 40.472 38.487 -0.219 0.000 1.489 209 N HN 0.445 nan 8.380 nan 0.000 0.529 210 S N -0.856 114.874 115.700 0.050 0.000 2.575 210 S HA 0.361 4.826 4.470 -0.007 0.000 0.278 210 S C 0.422 175.046 174.600 0.039 0.000 1.139 210 S CA -0.651 57.568 58.200 0.032 0.000 0.954 210 S CB 0.855 64.088 63.200 0.056 0.000 1.054 210 S HN 0.666 nan 8.310 nan 0.000 0.483 211 R N 3.238 123.759 120.500 0.035 0.000 2.236 211 R HA 0.195 4.531 4.340 -0.007 0.000 0.208 211 R C 1.100 177.434 176.300 0.056 0.000 1.036 211 R CA 1.078 57.214 56.100 0.060 0.000 1.001 211 R CB -0.188 30.164 30.300 0.087 0.000 0.896 211 R HN 0.443 nan 8.270 nan 0.000 0.464 212 K N 0.673 121.102 120.400 0.047 0.000 2.288 212 K HA 0.040 4.355 4.320 -0.007 0.000 0.201 212 K C 1.698 178.286 176.600 -0.020 0.000 1.048 212 K CA 1.100 57.411 56.287 0.039 0.000 0.956 212 K CB -0.053 32.489 32.500 0.069 0.000 0.746 212 K HN 0.181 nan 8.250 nan 0.000 0.461 213 I N 0.552 121.114 120.570 -0.013 0.000 2.113 213 I HA -0.300 3.866 4.170 -0.007 0.000 0.238 213 I C 2.122 178.213 176.117 -0.042 0.000 1.070 213 I CA 0.892 62.165 61.300 -0.045 0.000 1.332 213 I CB -0.235 37.787 38.000 0.036 0.000 1.044 213 I HN 0.149 nan 8.210 nan 0.000 0.402 214 L N 1.024 122.253 121.223 0.010 0.000 2.017 214 L HA -0.234 4.101 4.340 -0.007 0.000 0.208 214 L C 2.696 179.558 176.870 -0.013 0.000 1.073 214 L CA 2.205 57.057 54.840 0.020 0.000 0.745 214 L CB -1.316 40.799 42.059 0.092 0.000 0.894 214 L HN 0.499 nan 8.230 nan 0.000 0.432 215 Q N -1.079 118.727 119.800 0.010 0.000 2.124 215 Q HA -0.191 4.145 4.340 -0.007 0.000 0.202 215 Q C 1.756 177.742 176.000 -0.023 0.000 0.977 215 Q CA 2.586 58.393 55.803 0.005 0.000 0.850 215 Q CB -0.554 28.208 28.738 0.040 0.000 0.901 215 Q HN 0.583 nan 8.270 nan 0.000 0.429 216 T N -1.643 112.887 114.554 -0.039 0.000 2.857 216 T HA -0.014 4.331 4.350 -0.007 0.000 0.266 216 T C 2.005 176.663 174.700 -0.071 0.000 1.048 216 T CA 0.911 62.981 62.100 -0.050 0.000 1.139 216 T CB -0.643 68.128 68.868 -0.162 0.000 0.874 216 T HN 0.129 nan 8.240 nan 0.000 0.455 217 V N 1.678 121.537 119.914 -0.092 0.000 2.370 217 V HA -0.087 4.028 4.120 -0.007 0.000 0.252 217 V C 1.631 177.674 176.094 -0.085 0.000 1.068 217 V CA 1.001 63.252 62.300 -0.081 0.000 1.061 217 V CB -0.756 31.022 31.823 -0.075 0.000 0.656 217 V HN 0.462 nan 8.190 nan 0.000 0.455 218 V N 1.135 120.987 119.914 -0.104 0.000 2.403 218 V HA 0.570 4.686 4.120 -0.007 0.000 0.265 218 V C 0.192 176.246 176.094 -0.066 0.000 1.034 218 V CA 1.071 63.299 62.300 -0.119 0.000 1.036 218 V CB -0.417 31.306 31.823 -0.166 0.000 1.032 218 V HN 0.722 nan 8.190 nan 0.000 0.478 227 K N 0.231 120.688 120.400 0.095 0.000 2.222 227 K HA 0.676 4.991 4.320 -0.007 0.000 0.243 227 K C 0.150 176.827 176.600 0.129 0.000 1.160 227 K CA 0.095 56.435 56.287 0.088 0.000 1.090 227 K CB -0.887 31.640 32.500 0.044 0.000 1.694 227 K HN 0.828 nan 8.250 nan 0.000 0.361 228 F N 0.437 120.392 119.950 0.009 0.000 2.619 228 F HA 0.326 4.849 4.527 -0.007 0.000 0.281 228 F C 2.179 177.985 175.800 0.011 0.000 1.065 228 F CA 0.796 58.801 58.000 0.008 0.000 1.304 228 F CB 0.398 39.403 39.000 0.007 0.000 1.059 228 F HN 0.346 nan 8.300 nan 0.000 0.648 229 A N 1.421 124.199 122.820 -0.071 0.000 2.032 229 A HA -0.070 4.245 4.320 -0.007 0.000 0.221 229 A C -0.477 176.970 177.584 -0.229 0.000 1.165 229 A CA 1.740 53.686 52.037 -0.151 0.000 0.645 229 A CB -2.090 16.952 19.000 0.070 0.000 0.807 229 A HN 0.400 nan 8.150 nan 0.000 0.453 230 P HA -0.127 nan 4.420 nan 0.000 0.215 230 P C 1.596 178.765 177.300 -0.218 0.000 1.153 230 P CA 1.401 64.409 63.100 -0.154 0.000 0.853 230 P CB -0.152 31.486 31.700 -0.102 0.000 0.788 231 V N -0.435 119.269 119.914 -0.350 0.000 2.407 231 V HA -0.281 3.835 4.120 -0.007 0.000 0.248 231 V C 2.466 178.390 176.094 -0.283 0.000 1.055 231 V CA 2.048 64.159 62.300 -0.316 0.000 1.049 231 V CB -1.699 29.903 31.823 -0.368 0.000 0.662 231 V HN 0.220 nan 8.190 nan 0.000 0.455 232 C N -0.130 118.946 119.300 -0.374 0.000 2.413 232 C HA -0.099 4.357 4.460 -0.007 0.000 0.277 232 C C 2.670 177.589 174.990 -0.119 0.000 1.265 232 C CA 0.557 59.451 59.018 -0.208 0.000 1.752 232 C CB -1.296 26.343 27.740 -0.168 0.000 1.998 232 C HN 0.450 nan 8.230 nan 0.000 0.489 233 V N 1.432 121.278 119.914 -0.114 0.000 2.720 233 V HA -0.190 3.926 4.120 -0.007 0.000 0.256 233 V C 2.151 178.206 176.094 -0.064 0.000 1.082 233 V CA 1.704 63.961 62.300 -0.071 0.000 1.101 233 V CB -0.745 31.042 31.823 -0.059 0.000 0.693 233 V HN 0.586 nan 8.190 nan 0.000 0.479 234 I N -1.060 119.466 120.570 -0.074 0.000 2.406 234 I HA -0.037 4.129 4.170 -0.007 0.000 0.249 234 I C 1.158 177.246 176.117 -0.048 0.000 1.122 234 I CA 0.705 61.969 61.300 -0.059 0.000 1.431 234 I CB 0.063 38.027 38.000 -0.061 0.000 1.087 234 I HN 0.148 nan 8.210 nan 0.000 0.424 243 R N 0.608 121.105 120.500 -0.005 0.000 2.236 243 R HA 0.012 4.347 4.340 -0.007 0.000 0.208 243 R C 1.377 177.679 176.300 0.004 0.000 1.036 243 R CA 2.252 58.352 56.100 -0.001 0.000 1.001 243 R CB -1.159 29.141 30.300 0.000 0.000 0.896 243 R HN 0.771 nan 8.270 nan 0.000 0.464 244 E N -0.766 119.436 120.200 0.002 0.000 2.437 244 E HA 0.159 4.505 4.350 -0.007 0.000 0.189 244 E C 1.358 177.960 176.600 0.004 0.000 1.054 244 E CA 0.669 57.072 56.400 0.005 0.000 0.874 244 E CB 0.447 30.149 29.700 0.003 0.000 1.011 244 E HN 0.558 nan 8.360 nan 0.000 0.474 245 E N 0.870 121.070 120.200 0.001 0.000 2.364 245 E HA 0.089 4.434 4.350 -0.007 0.000 0.196 245 E C 1.941 178.541 176.600 -0.000 0.000 0.990 245 E CA 0.718 57.117 56.400 -0.002 0.000 0.886 245 E CB -0.378 29.317 29.700 -0.008 0.000 0.866 245 E HN 0.189 nan 8.360 nan 0.000 0.493 246 V N 0.812 120.728 119.914 0.003 0.000 2.379 246 V HA -0.190 3.925 4.120 -0.007 0.000 0.245 246 V C 2.626 178.740 176.094 0.033 0.000 1.044 246 V CA 1.615 63.920 62.300 0.009 0.000 1.036 246 V CB -0.063 31.768 31.823 0.013 0.000 0.664 246 V HN 0.466 nan 8.190 nan 0.000 0.453 247 V N 0.601 120.536 119.914 0.035 0.000 2.490 247 V HA -0.229 3.887 4.120 -0.007 0.000 0.250 247 V C 2.675 178.789 176.094 0.034 0.000 1.061 247 V CA 1.900 64.225 62.300 0.041 0.000 1.064 247 V CB -1.048 30.792 31.823 0.029 0.000 0.670 247 V HN 0.558 nan 8.190 nan 0.000 0.461 248 A N -0.551 122.282 122.820 0.022 0.000 2.014 248 A HA -0.141 4.175 4.320 -0.007 0.000 0.218 248 A C 2.272 179.867 177.584 0.019 0.000 1.163 248 A CA 1.945 53.992 52.037 0.017 0.000 0.652 248 A CB -0.482 18.523 19.000 0.009 0.000 0.808 248 A HN 0.623 nan 8.150 nan 0.000 0.449 249 Q N -0.274 119.538 119.800 0.020 0.000 2.269 249 Q HA 0.294 4.629 4.340 -0.007 0.000 0.201 249 Q C 1.978 178.006 176.000 0.047 0.000 0.946 249 Q CA 1.178 56.990 55.803 0.016 0.000 0.877 249 Q CB -0.750 27.982 28.738 -0.010 0.000 0.963 249 Q HN 0.712 nan 8.270 nan 0.000 0.472 250 L N -0.509 120.764 121.223 0.083 0.000 2.145 250 L HA 0.173 4.508 4.340 -0.007 0.000 0.201 250 L C 3.048 179.979 176.870 0.101 0.000 1.075 250 L CA 0.842 55.776 54.840 0.155 0.000 0.773 250 L CB -0.546 41.654 42.059 0.234 0.000 0.936 250 L HN 0.415 nan 8.230 nan 0.000 0.451 251 A N 0.737 123.595 122.820 0.065 0.000 1.986 251 A HA -0.219 4.096 4.320 -0.007 0.000 0.220 251 A C 2.496 180.101 177.584 0.035 0.000 1.171 251 A CA 1.858 53.919 52.037 0.040 0.000 0.640 251 A CB -0.666 18.351 19.000 0.028 0.000 0.811 251 A HN 0.415 nan 8.150 nan 0.000 0.451 252 A N -0.159 122.683 122.820 0.037 0.000 2.019 252 A HA -0.068 4.248 4.320 -0.007 0.000 0.219 252 A C 2.049 179.654 177.584 0.034 0.000 1.164 252 A CA 1.426 53.480 52.037 0.029 0.000 0.644 252 A CB -0.575 18.440 19.000 0.024 0.000 0.805 252 A HN 0.556 nan 8.150 nan 0.000 0.449 253 I N -1.377 119.224 120.570 0.052 0.000 2.163 253 I HA -0.034 4.132 4.170 -0.007 0.000 0.240 253 I C 1.640 177.778 176.117 0.035 0.000 1.081 253 I CA 1.423 62.757 61.300 0.056 0.000 1.353 253 I CB -0.264 37.793 38.000 0.095 0.000 1.054 253 I HN 0.494 nan 8.210 nan 0.000 0.407 254 G N 0.978 109.796 108.800 0.029 0.000 2.500 254 G HA2 0.080 4.036 3.960 -0.007 0.000 0.227 254 G HA3 0.080 4.036 3.960 -0.007 0.000 0.227 254 G C -0.861 174.041 174.900 0.003 0.000 1.157 254 G CA -0.756 44.352 45.100 0.014 0.000 0.945 254 G HN -0.002 nan 8.290 nan 0.000 0.518 255 L N 1.252 122.478 121.223 0.006 0.000 2.294 255 L HA 0.625 4.960 4.340 -0.007 0.000 0.283 255 L C 0.354 177.222 176.870 -0.005 0.000 1.015 255 L CA -1.095 53.738 54.840 -0.011 0.000 0.831 255 L CB 1.424 43.473 42.059 -0.017 0.000 1.217 255 L HN 0.186 nan 8.230 nan 0.000 0.420 256 E N 0.495 120.689 120.200 -0.010 0.000 2.418 256 E HA 0.036 4.382 4.350 -0.007 0.000 0.261 256 E C 1.255 177.852 176.600 -0.006 0.000 1.070 256 E CA 0.688 57.085 56.400 -0.006 0.000 0.931 256 E CB 0.755 30.450 29.700 -0.008 0.000 0.954 256 E HN 0.636 nan 8.360 nan 0.000 0.439 257 S N 2.074 117.773 115.700 -0.001 0.000 2.380 257 S HA -0.378 4.088 4.470 -0.007 0.000 0.229 257 S C 1.970 176.568 174.600 -0.004 0.000 1.043 257 S CA 1.909 60.109 58.200 0.001 0.000 1.038 257 S CB -1.396 61.806 63.200 0.003 0.000 0.872 257 S HN 0.657 nan 8.310 nan 0.000 0.456 258 N N 1.424 120.120 118.700 -0.008 0.000 2.027 258 N HA -0.164 4.572 4.740 -0.007 0.000 0.200 258 N C 2.067 177.565 175.510 -0.019 0.000 1.042 258 N CA 2.271 55.314 53.050 -0.012 0.000 0.871 258 N CB -1.452 37.027 38.487 -0.013 0.000 1.063 258 N HN 0.607 nan 8.380 nan 0.000 0.438 259 V N 0.235 120.131 119.914 -0.030 0.000 2.720 259 V HA -0.126 3.990 4.120 -0.007 0.000 0.256 259 V C 2.268 178.328 176.094 -0.058 0.000 1.082 259 V CA 1.750 64.019 62.300 -0.052 0.000 1.101 259 V CB -0.478 31.302 31.823 -0.071 0.000 0.693 259 V HN 0.543 nan 8.190 nan 0.000 0.479 260 V N -0.129 119.769 119.914 -0.028 0.000 2.307 260 V HA -0.206 3.910 4.120 -0.007 0.000 0.245 260 V C 2.457 178.555 176.094 0.006 0.000 1.045 260 V CA 2.390 64.689 62.300 -0.000 0.000 1.024 260 V CB -0.817 31.021 31.823 0.025 0.000 0.651 260 V HN 0.565 nan 8.190 nan 0.000 0.449 261 D N 0.154 120.555 120.400 0.002 0.000 2.133 261 D HA -0.191 4.444 4.640 -0.007 0.000 0.195 261 D C 2.235 178.534 176.300 -0.001 0.000 0.997 261 D CA 1.733 55.735 54.000 0.004 0.000 0.840 261 D CB -0.070 40.731 40.800 0.001 0.000 0.947 261 D HN 0.404 nan 8.370 nan 0.000 0.452 262 A N 1.000 123.810 122.820 -0.017 0.000 1.869 262 A HA -0.236 4.080 4.320 -0.007 0.000 0.218 262 A C 2.423 179.998 177.584 -0.015 0.000 1.203 262 A CA 1.612 53.635 52.037 -0.024 0.000 0.638 262 A CB -0.967 18.005 19.000 -0.047 0.000 0.831 262 A HN 0.254 nan 8.150 nan 0.000 0.450 263 I N -1.426 119.130 120.570 -0.024 0.000 2.072 263 I HA -0.251 3.914 4.170 -0.007 0.000 0.235 263 I C 2.666 178.818 176.117 0.058 0.000 1.058 263 I CA 1.920 63.231 61.300 0.018 0.000 1.320 263 I CB -0.946 37.072 38.000 0.029 0.000 1.047 263 I HN 0.313 nan 8.210 nan 0.000 0.397 264 T N 0.320 114.912 114.554 0.063 0.000 2.653 264 T HA -0.263 4.083 4.350 -0.007 0.000 0.267 264 T C 1.827 176.548 174.700 0.035 0.000 1.037 264 T CA 2.390 64.522 62.100 0.054 0.000 1.159 264 T CB -0.297 68.596 68.868 0.042 0.000 0.859 264 T HN 0.591 nan 8.240 nan 0.000 0.449 265 S N -0.040 115.676 115.700 0.026 0.000 2.548 265 S HA 0.015 4.480 4.470 -0.007 0.000 0.215 265 S C 2.030 176.645 174.600 0.026 0.000 0.976 265 S CA 0.889 59.101 58.200 0.021 0.000 0.908 265 S CB -0.188 63.021 63.200 0.015 0.000 0.781 265 S HN 0.702 nan 8.310 nan 0.000 0.519 266 T N 0.242 114.814 114.554 0.030 0.000 2.978 266 T HA 0.170 4.516 4.350 -0.007 0.000 0.262 266 T C 1.594 176.325 174.700 0.051 0.000 1.063 266 T CA 0.248 62.373 62.100 0.042 0.000 1.140 266 T CB -0.536 68.355 68.868 0.038 0.000 0.886 266 T HN 0.182 nan 8.240 nan 0.000 0.470 267 L N 2.739 123.984 121.223 0.038 0.000 2.079 267 L HA 0.024 4.360 4.340 -0.007 0.000 0.210 267 L C 2.665 179.531 176.870 -0.007 0.000 1.081 267 L CA 1.682 56.532 54.840 0.016 0.000 0.752 267 L CB -0.988 41.082 42.059 0.018 0.000 0.896 267 L HN 0.476 nan 8.230 nan 0.000 0.433 268 S N -1.662 114.041 115.700 0.005 0.000 2.605 268 S HA 0.206 4.672 4.470 -0.007 0.000 0.217 268 S C 0.716 175.328 174.600 0.020 0.000 0.958 268 S CA -0.362 57.837 58.200 -0.003 0.000 0.919 268 S CB -0.496 62.703 63.200 -0.003 0.000 0.780 268 S HN 0.174 nan 8.310 nan 0.000 0.507 269 L N 1.623 122.877 121.223 0.052 0.000 2.456 269 L HA 0.142 4.478 4.340 -0.007 0.000 0.272 269 L C 1.183 178.147 176.870 0.156 0.000 1.189 269 L CA -0.266 54.635 54.840 0.101 0.000 0.846 269 L CB 0.488 42.625 42.059 0.129 0.000 1.111 269 L HN 0.056 nan 8.230 nan 0.000 0.475 270 K N -0.523 119.982 120.400 0.176 0.000 2.438 270 K HA 0.127 4.442 4.320 -0.007 0.000 0.206 270 K C 0.191 177.009 176.600 0.365 0.000 1.081 270 K CA 0.321 56.736 56.287 0.214 0.000 1.053 270 K CB 1.037 33.596 32.500 0.099 0.000 0.908 270 K HN 0.906 nan 8.250 nan 0.000 0.556 271 T N -2.769 111.933 114.554 0.247 0.000 2.907 271 T HA 0.555 4.901 4.350 -0.007 0.000 0.292 271 T C 1.096 175.641 174.700 -0.259 0.000 1.043 271 T CA -0.780 61.358 62.100 0.063 0.000 1.003 271 T CB 1.423 70.307 68.868 0.028 0.000 1.084 271 T HN -0.061 nan 8.240 nan 0.000 0.483 272 I N 0.849 121.158 120.570 -0.435 0.000 2.252 272 I HA -0.097 4.069 4.170 -0.007 0.000 0.245 272 I C 1.955 177.911 176.117 -0.268 0.000 1.102 272 I CA 1.184 62.156 61.300 -0.546 0.000 1.385 272 I CB -0.246 37.530 38.000 -0.374 0.000 1.064 272 I HN 0.690 nan 8.210 nan 0.000 0.414 273 D N 0.769 121.080 120.400 -0.149 0.000 2.116 273 D HA -0.254 4.381 4.640 -0.007 0.000 0.193 273 D C 2.020 178.275 176.300 -0.074 0.000 0.998 273 D CA 1.372 55.322 54.000 -0.083 0.000 0.836 273 D CB -0.322 40.452 40.800 -0.044 0.000 0.951 273 D HN 0.382 nan 8.370 nan 0.000 0.449 274 E N -0.367 119.790 120.200 -0.071 0.000 2.118 274 E HA -0.141 4.205 4.350 -0.007 0.000 0.195 274 E C 2.008 178.577 176.600 -0.052 0.000 0.992 274 E CA 0.530 56.906 56.400 -0.039 0.000 0.804 274 E CB 0.119 29.817 29.700 -0.003 0.000 0.741 274 E HN 0.154 nan 8.360 nan 0.000 0.458 275 I N 0.488 120.991 120.570 -0.112 0.000 2.315 275 I HA -0.161 4.005 4.170 -0.007 0.000 0.248 275 I C 2.321 178.384 176.117 -0.090 0.000 1.117 275 I CA 1.062 62.296 61.300 -0.110 0.000 1.404 275 I CB -1.526 36.348 38.000 -0.210 0.000 1.071 275 I HN 0.078 nan 8.210 nan 0.000 0.419 276 A N -0.106 122.659 122.820 -0.092 0.000 1.897 276 A HA -0.187 4.128 4.320 -0.007 0.000 0.215 276 A C 2.005 179.571 177.584 -0.031 0.000 1.181 276 A CA 0.726 52.730 52.037 -0.053 0.000 0.620 276 A CB -0.682 18.288 19.000 -0.050 0.000 0.821 276 A HN 0.470 nan 8.150 nan 0.000 0.443 277 Q N -0.713 119.068 119.800 -0.032 0.000 2.600 277 Q HA 0.105 4.440 4.340 -0.007 0.000 0.276 277 Q C 0.771 176.761 176.000 -0.017 0.000 1.006 277 Q CA 0.059 55.850 55.803 -0.019 0.000 0.942 277 Q CB -0.137 28.591 28.738 -0.016 0.000 1.383 277 Q HN 0.461 nan 8.270 nan 0.000 0.414 278 R N -1.971 118.516 120.500 -0.021 0.000 3.643 278 R HA 0.053 4.389 4.340 -0.007 0.000 0.069 278 R C 1.343 177.624 176.300 -0.031 0.000 0.766 278 R CA 1.096 57.181 56.100 -0.024 0.000 2.179 278 R CB -0.292 29.991 30.300 -0.029 0.000 1.514 278 R HN 0.211 nan 8.270 nan 0.000 0.455 279 I N 0.227 120.769 120.570 -0.046 0.000 3.939 279 I HA 0.482 4.648 4.170 -0.007 0.000 0.313 279 I C 0.763 176.896 176.117 0.027 0.000 1.274 279 I CA 1.018 62.282 61.300 -0.060 0.000 1.301 279 I CB 0.205 38.081 38.000 -0.206 0.000 1.105 279 I HN 0.330 nan 8.210 nan 0.000 0.427 280 G N 0.583 109.397 108.800 0.023 0.000 2.406 280 G HA2 0.176 4.132 3.960 -0.007 0.000 0.680 280 G HA3 0.176 4.132 3.960 -0.007 0.000 0.680 280 G C 0.135 175.059 174.900 0.040 0.000 1.338 280 G CA 0.503 45.630 45.100 0.047 0.000 0.941 280 G HN 1.201 nan 8.290 nan 0.000 0.633 281 E N -0.277 119.939 120.200 0.027 0.000 2.216 281 E HA 0.025 4.371 4.350 -0.007 0.000 0.192 281 E C 1.594 178.215 176.600 0.034 0.000 0.988 281 E CA 1.694 58.106 56.400 0.020 0.000 0.834 281 E CB 0.143 29.849 29.700 0.009 0.000 0.772 281 E HN 0.582 nan 8.360 nan 0.000 0.479 282 E N 0.072 120.296 120.200 0.040 0.000 2.479 282 E HA -0.048 4.297 4.350 -0.007 0.000 0.193 282 E C -0.215 176.403 176.600 0.031 0.000 1.049 282 E CA -0.240 56.175 56.400 0.025 0.000 0.870 282 E CB 0.130 29.832 29.700 0.004 0.000 0.944 282 E HN 0.321 nan 8.360 nan 0.000 0.492 283 H N 1.323 120.390 119.070 -0.005 0.000 2.764 283 H HA 0.005 4.556 4.556 -0.007 0.000 0.341 283 H C 0.938 176.267 175.328 0.002 0.000 1.072 283 H CA 0.739 56.785 56.048 -0.002 0.000 1.444 283 H CB 1.043 30.802 29.762 -0.005 0.000 1.458 283 H HN 0.209 nan 8.280 nan 0.000 0.572 284 E N 3.265 123.477 120.200 0.020 0.000 2.095 284 E HA -0.324 4.021 4.350 -0.007 0.000 0.212 284 E C 1.930 178.637 176.600 0.178 0.000 1.044 284 E CA 2.019 58.476 56.400 0.095 0.000 0.857 284 E CB 0.000 29.736 29.700 0.060 0.000 0.764 284 E HN 0.796 nan 8.360 nan 0.000 0.462 285 A N 0.548 123.556 122.820 0.313 0.000 1.873 285 A HA -0.230 4.085 4.320 -0.007 0.000 0.218 285 A C 2.485 180.113 177.584 0.073 0.000 1.193 285 A CA 2.515 54.635 52.037 0.139 0.000 0.629 285 A CB -0.973 18.045 19.000 0.030 0.000 0.826 285 A HN 0.318 nan 8.150 nan 0.000 0.447 286 V N -3.178 116.776 119.914 0.068 0.000 2.788 286 V HA 0.144 4.259 4.120 -0.007 0.000 0.251 286 V C 2.598 178.710 176.094 0.031 0.000 1.068 286 V CA 1.745 64.051 62.300 0.011 0.000 1.090 286 V CB -1.508 30.306 31.823 -0.014 0.000 0.710 286 V HN 0.623 nan 8.190 nan 0.000 0.467 287 R N 0.789 121.324 120.500 0.059 0.000 2.096 287 R HA -0.123 4.213 4.340 -0.007 0.000 0.235 287 R C 2.001 178.337 176.300 0.060 0.000 1.127 287 R CA 1.965 58.095 56.100 0.050 0.000 0.968 287 R CB -1.339 28.986 30.300 0.043 0.000 0.861 287 R HN 0.779 nan 8.270 nan 0.000 0.440 288 E N 0.456 120.699 120.200 0.072 0.000 2.006 288 E HA -0.035 4.311 4.350 -0.007 0.000 0.192 288 E C 2.246 178.920 176.600 0.123 0.000 0.993 288 E CA 1.181 57.637 56.400 0.094 0.000 0.808 288 E CB -0.220 29.532 29.700 0.088 0.000 0.764 288 E HN 0.444 nan 8.360 nan 0.000 0.449 289 L N 0.801 122.074 121.223 0.083 0.000 2.089 289 L HA -0.264 4.072 4.340 -0.007 0.000 0.213 289 L C 2.612 179.563 176.870 0.135 0.000 1.079 289 L CA 1.374 56.265 54.840 0.085 0.000 0.758 289 L CB -0.393 41.666 42.059 0.000 0.000 0.891 289 L HN 0.096 nan 8.230 nan 0.000 0.433 290 R N -0.648 119.901 120.500 0.082 0.000 2.115 290 R HA -0.159 4.177 4.340 -0.007 0.000 0.230 290 R C 1.907 178.268 176.300 0.101 0.000 1.111 290 R CA 1.343 57.489 56.100 0.076 0.000 0.976 290 R CB -0.298 30.025 30.300 0.038 0.000 0.870 290 R HN 0.309 nan 8.270 nan 0.000 0.445 291 D N 0.175 120.641 120.400 0.110 0.000 2.117 291 D HA -0.159 4.477 4.640 -0.007 0.000 0.198 291 D C 1.510 177.890 176.300 0.134 0.000 0.982 291 D CA 0.811 54.872 54.000 0.101 0.000 0.828 291 D CB -0.016 40.837 40.800 0.089 0.000 0.967 291 D HN 0.055 nan 8.370 nan 0.000 0.464 292 F N 1.445 121.417 119.950 0.037 0.000 2.075 292 F HA -0.146 4.377 4.527 -0.007 0.000 0.297 292 F C 2.079 177.909 175.800 0.050 0.000 1.113 292 F CA 1.840 59.863 58.000 0.038 0.000 1.218 292 F CB -0.678 38.346 39.000 0.041 0.000 0.984 292 F HN 0.055 nan 8.300 nan 0.000 0.472 293 I N -1.006 119.808 120.570 0.406 0.000 2.208 293 I HA -0.234 3.932 4.170 -0.007 0.000 0.245 293 I C 2.034 178.209 176.117 0.098 0.000 1.097 293 I CA 2.301 63.758 61.300 0.262 0.000 1.363 293 I CB -1.834 36.314 38.000 0.246 0.000 1.051 293 I HN 0.071 nan 8.210 nan 0.000 0.413 294 T N 0.141 114.742 114.554 0.078 0.000 2.881 294 T HA -0.154 4.192 4.350 -0.007 0.000 0.270 294 T C 1.877 176.584 174.700 0.012 0.000 1.068 294 T CA 1.819 63.946 62.100 0.044 0.000 1.131 294 T CB -0.288 68.605 68.868 0.041 0.000 0.871 294 T HN 0.553 nan 8.240 nan 0.000 0.479 295 Q N -0.131 119.650 119.800 -0.032 0.000 2.089 295 Q HA 0.109 4.444 4.340 -0.007 0.000 0.195 295 Q C 2.334 178.298 176.000 -0.060 0.000 0.963 295 Q CA 0.658 56.427 55.803 -0.057 0.000 0.834 295 Q CB -0.059 28.617 28.738 -0.103 0.000 0.906 295 Q HN 0.348 nan 8.270 nan 0.000 0.452 296 I N 1.448 121.917 120.570 -0.170 0.000 2.335 296 I HA -0.264 3.901 4.170 -0.007 0.000 0.251 296 I C 1.861 178.026 176.117 0.080 0.000 1.129 296 I CA 1.631 62.880 61.300 -0.085 0.000 1.402 296 I CB -0.669 37.217 38.000 -0.190 0.000 1.069 296 I HN 0.328 nan 8.210 nan 0.000 0.424 297 E N 0.529 120.768 120.200 0.065 0.000 2.106 297 E HA -0.141 4.205 4.350 -0.007 0.000 0.192 297 E C 2.324 178.949 176.600 0.041 0.000 0.984 297 E CA 1.231 57.677 56.400 0.076 0.000 0.806 297 E CB -0.063 29.680 29.700 0.070 0.000 0.750 297 E HN 0.479 nan 8.360 nan 0.000 0.458 298 A N 0.323 123.161 122.820 0.031 0.000 1.930 298 A HA -0.184 4.132 4.320 -0.007 0.000 0.217 298 A C 1.930 179.510 177.584 -0.006 0.000 1.175 298 A CA 1.034 53.076 52.037 0.008 0.000 0.627 298 A CB -0.612 18.394 19.000 0.011 0.000 0.815 298 A HN 0.404 nan 8.150 nan 0.000 0.443 299 Y N -0.077 120.175 120.300 -0.080 0.000 2.509 299 Y HA 0.217 4.762 4.550 -0.008 0.000 0.293 299 Y C 1.549 177.323 175.900 -0.209 0.000 1.133 299 Y CA 1.103 59.137 58.100 -0.110 0.000 1.283 299 Y CB 0.055 38.481 38.460 -0.057 0.000 1.001 299 Y HN 0.483 nan 8.280 nan 0.000 0.555 300 G N -1.364 107.378 108.800 -0.098 0.000 2.138 300 G HA2 -0.260 3.696 3.960 -0.007 0.000 0.193 300 G HA3 -0.260 3.696 3.960 -0.007 0.000 0.193 300 G C 0.198 174.921 174.900 -0.295 0.000 0.998 300 G CA 0.067 45.026 45.100 -0.235 0.000 0.668 300 G HN 0.297 nan 8.290 nan 0.000 0.516 301 F N 1.408 121.418 119.950 0.100 0.000 2.668 301 F HA 0.395 4.918 4.527 -0.007 0.000 0.301 301 F C 2.202 178.141 175.800 0.232 0.000 1.106 301 F CA 0.049 58.095 58.000 0.077 0.000 1.289 301 F CB 0.384 39.326 39.000 -0.097 0.000 1.006 301 F HN 0.162 nan 8.300 nan 0.000 0.535 302 G N -0.012 108.976 108.800 0.312 0.000 2.475 302 G HA2 -0.283 3.672 3.960 -0.007 0.000 0.220 302 G HA3 -0.283 3.672 3.960 -0.007 0.000 0.220 302 G C 1.231 176.310 174.900 0.298 0.000 1.125 302 G CA 1.145 46.403 45.100 0.263 0.000 0.755 302 G HN 0.194 nan 8.290 nan 0.000 0.565 303 D N -0.978 119.633 120.400 0.352 0.000 2.363 303 D HA 0.035 4.671 4.640 -0.007 0.000 0.226 303 D C 1.504 177.956 176.300 0.253 0.000 1.020 303 D CA 0.191 54.350 54.000 0.264 0.000 0.892 303 D CB -0.040 40.877 40.800 0.195 0.000 0.900 303 D HN 0.561 nan 8.370 nan 0.000 0.531 304 W N 0.651 122.058 121.300 0.177 0.000 2.640 304 W HA 0.128 4.784 4.660 -0.006 0.000 0.271 304 W C 0.809 177.409 176.519 0.134 0.000 1.218 304 W CA -0.115 57.309 57.345 0.132 0.000 1.382 304 W CB -0.447 29.085 29.460 0.121 0.000 1.067 304 W HN -0.268 nan 8.180 nan 0.000 0.590 305 V N 0.921 121.073 119.914 0.396 0.000 2.732 305 V HA 0.471 4.587 4.120 -0.007 0.000 0.297 305 V C -0.230 176.033 176.094 0.282 0.000 1.060 305 V CA -0.945 61.556 62.300 0.333 0.000 1.038 305 V CB 1.659 33.706 31.823 0.373 0.000 1.003 305 V HN 0.063 nan 8.190 nan 0.000 0.481 306 I N 3.815 124.543 120.570 0.263 0.000 2.865 306 I HA 0.551 4.717 4.170 -0.007 0.000 0.302 306 I C -1.322 174.899 176.117 0.173 0.000 1.140 306 I CA -1.049 60.382 61.300 0.217 0.000 1.021 306 I CB 2.366 40.492 38.000 0.210 0.000 1.233 306 I HN 0.845 nan 8.210 nan 0.000 0.427 307 F N 6.125 126.105 119.950 0.050 0.000 2.394 307 F HA 0.490 5.013 4.527 -0.006 0.000 0.340 307 F C -0.662 175.125 175.800 -0.022 0.000 1.105 307 F CA 0.041 58.042 58.000 0.003 0.000 1.124 307 F CB 0.742 39.745 39.000 0.004 0.000 1.145 307 F HN 0.309 nan 8.300 nan 0.000 0.505 308 D N 4.468 124.133 120.400 -1.226 0.000 2.470 308 D HA 0.257 4.893 4.640 -0.007 0.000 0.233 308 D C -0.016 175.788 176.300 -0.827 0.000 1.372 308 D CA -0.152 53.362 54.000 -0.810 0.000 0.994 308 D CB 1.824 42.361 40.800 -0.438 0.000 1.377 308 D HN 0.708 nan 8.370 nan 0.000 0.586 309 A N 2.164 124.606 122.820 -0.628 0.000 2.209 309 A HA -0.036 4.279 4.320 -0.007 0.000 0.212 309 A C 1.497 178.980 177.584 -0.168 0.000 1.158 309 A CA 1.112 52.972 52.037 -0.296 0.000 0.742 309 A CB -0.138 18.865 19.000 0.006 0.000 0.790 309 A HN 0.429 nan 8.150 nan 0.000 0.472 310 S N -0.732 114.857 115.700 -0.186 0.000 2.614 310 S HA 0.277 4.742 4.470 -0.007 0.000 0.230 310 S C 0.060 174.575 174.600 -0.142 0.000 0.952 310 S CA -0.261 57.864 58.200 -0.127 0.000 0.949 310 S CB -0.365 62.771 63.200 -0.108 0.000 0.786 310 S HN 0.051 nan 8.310 nan 0.000 0.478 311 V N 3.102 122.909 119.914 -0.179 0.000 2.387 311 V HA 0.238 4.353 4.120 -0.007 0.000 0.260 311 V C 0.727 176.768 176.094 -0.089 0.000 1.054 311 V CA -0.142 62.070 62.300 -0.146 0.000 0.967 311 V CB 0.639 32.355 31.823 -0.178 0.000 1.036 311 V HN 0.557 nan 8.190 nan 0.000 0.481 312 V N 2.374 122.257 119.914 -0.052 0.000 3.111 312 V HA 0.428 4.544 4.120 -0.007 0.000 0.343 312 V C 0.531 176.637 176.094 0.020 0.000 1.417 312 V CA -0.735 61.558 62.300 -0.011 0.000 1.142 312 V CB 0.035 31.845 31.823 -0.022 0.000 1.114 312 V HN 0.636 nan 8.190 nan 0.000 0.520 313 R N 2.614 123.130 120.500 0.028 0.000 2.413 313 R HA 0.483 4.818 4.340 -0.007 0.000 0.333 313 R C 1.277 177.669 176.300 0.154 0.000 1.074 313 R CA 1.222 57.355 56.100 0.056 0.000 0.982 313 R CB -0.522 29.802 30.300 0.040 0.000 0.981 313 R HN 1.168 nan 8.270 nan 0.000 0.452 314 G N 4.151 113.010 108.800 0.098 0.000 2.298 314 G HA2 -0.291 3.664 3.960 -0.007 0.000 0.287 314 G HA3 -0.291 3.664 3.960 -0.007 0.000 0.287 314 G C 0.363 175.401 174.900 0.229 0.000 1.075 314 G CA 0.288 45.454 45.100 0.111 0.000 0.960 314 G HN 0.661 nan 8.290 nan 0.000 0.502 315 L N -0.711 120.623 121.223 0.185 0.000 2.478 315 L HA 0.422 4.758 4.340 -0.007 0.000 0.223 315 L C 2.732 179.703 176.870 0.169 0.000 1.140 315 L CA 1.894 56.866 54.840 0.220 0.000 0.842 315 L CB -0.163 41.974 42.059 0.130 0.000 0.953 315 L HN 0.511 nan 8.230 nan 0.000 0.452 316 A N -0.165 122.723 122.820 0.114 0.000 1.877 316 A HA -0.309 4.006 4.320 -0.007 0.000 0.216 316 A C 2.115 179.766 177.584 0.111 0.000 1.186 316 A CA 1.842 53.934 52.037 0.092 0.000 0.620 316 A CB -0.991 18.039 19.000 0.051 0.000 0.822 316 A HN 0.669 nan 8.150 nan 0.000 0.443 317 Y N -1.197 119.067 120.300 -0.061 0.000 2.561 317 Y HA 0.177 4.723 4.550 -0.007 0.000 0.291 317 Y C 0.348 176.164 175.900 -0.140 0.000 1.141 317 Y CA -0.154 57.855 58.100 -0.151 0.000 1.303 317 Y CB -0.276 38.033 38.460 -0.252 0.000 1.015 317 Y HN 0.326 nan 8.280 nan 0.000 0.547 318 Y N -1.009 119.290 120.300 -0.000 0.000 2.545 318 Y HA 0.290 4.836 4.550 -0.008 0.000 0.324 318 Y C 1.417 177.313 175.900 -0.007 0.000 1.220 318 Y CA -0.283 57.792 58.100 -0.041 0.000 1.290 318 Y CB 1.621 40.081 38.460 0.001 0.000 1.355 318 Y HN -0.217 nan 8.280 nan 0.000 0.516 319 T N -1.190 113.487 114.554 0.204 0.000 3.115 319 T HA 0.226 4.572 4.350 -0.007 0.000 0.256 319 T C 0.666 175.414 174.700 0.081 0.000 0.970 319 T CA 0.536 62.703 62.100 0.111 0.000 1.010 319 T CB 0.395 69.316 68.868 0.088 0.000 1.151 319 T HN 0.880 nan 8.240 nan 0.000 0.479 320 G N 0.756 109.589 108.800 0.055 0.000 3.267 320 G HA2 0.526 4.482 3.960 -0.007 0.000 0.200 320 G HA3 0.526 4.482 3.960 -0.007 0.000 0.200 320 G C -0.556 174.334 174.900 -0.017 0.000 1.603 320 G CA -0.597 44.519 45.100 0.028 0.000 0.753 320 G HN 0.308 nan 8.290 nan 0.000 0.755 321 I N 2.450 123.001 120.570 -0.031 0.000 2.505 321 I HA 0.197 4.363 4.170 -0.007 0.000 0.287 321 I C 0.620 176.649 176.117 -0.146 0.000 1.104 321 I CA -0.235 61.024 61.300 -0.068 0.000 1.387 321 I CB 0.800 38.769 38.000 -0.053 0.000 1.404 321 I HN 0.167 nan 8.210 nan 0.000 0.528 322 V N 5.757 125.533 119.914 -0.231 0.000 2.863 322 V HA 0.720 4.836 4.120 -0.007 0.000 0.307 322 V C -0.507 175.495 176.094 -0.153 0.000 1.061 322 V CA -0.399 61.640 62.300 -0.435 0.000 1.024 322 V CB 1.574 33.104 31.823 -0.489 0.000 1.049 322 V HN 0.626 nan 8.190 nan 0.000 0.471 323 F N -0.844 118.947 119.950 -0.266 0.000 2.686 323 F HA 0.885 5.408 4.527 -0.008 0.000 0.311 323 F C -0.756 174.981 175.800 -0.106 0.000 1.128 323 F CA -0.896 57.005 58.000 -0.165 0.000 0.946 323 F CB 1.915 40.842 39.000 -0.122 0.000 1.336 323 F HN 0.781 nan 8.300 nan 0.000 0.457 324 E N 0.907 121.194 120.200 0.145 0.000 2.349 324 E HA 0.480 4.826 4.350 -0.007 0.000 0.290 324 E C -0.731 175.972 176.600 0.172 0.000 0.901 324 E CA -0.745 55.693 56.400 0.062 0.000 0.800 324 E CB 1.809 31.496 29.700 -0.022 0.000 1.303 324 E HN 1.183 nan 8.360 nan 0.000 0.397 325 G N 2.820 111.694 108.800 0.123 0.000 2.544 325 G HA2 0.462 4.418 3.960 -0.007 0.000 0.242 325 G HA3 0.462 4.418 3.960 -0.007 0.000 0.242 325 G C -0.615 174.448 174.900 0.273 0.000 1.247 325 G CA 0.113 45.302 45.100 0.149 0.000 0.840 325 G HN 0.452 nan 8.290 nan 0.000 0.578 326 F N -0.588 119.365 119.950 0.005 0.000 2.703 326 F HA 0.404 4.925 4.527 -0.009 0.000 0.308 326 F C -0.959 174.866 175.800 0.041 0.000 1.126 326 F CA -2.103 55.907 58.000 0.018 0.000 0.959 326 F CB 0.994 40.000 39.000 0.011 0.000 1.297 326 F HN 0.566 nan 8.300 nan 0.000 0.441 327 D N 2.037 122.449 120.400 0.020 0.000 2.308 327 D HA 0.218 4.854 4.640 -0.007 0.000 0.251 327 D C 0.232 176.513 176.300 -0.031 0.000 1.127 327 D CA -0.500 53.474 54.000 -0.043 0.000 0.876 327 D CB 1.848 42.762 40.800 0.191 0.000 1.176 327 D HN 0.818 nan 8.370 nan 0.000 0.446 328 R N 1.357 121.760 120.500 -0.161 0.000 2.276 328 R HA -0.036 4.300 4.340 -0.007 0.000 0.203 328 R C 0.107 176.439 176.300 0.053 0.000 1.017 328 R CA 0.379 56.457 56.100 -0.037 0.000 1.010 328 R CB 0.132 30.357 30.300 -0.126 0.000 0.900 328 R HN 0.458 nan 8.270 nan 0.000 0.469 329 D N -0.026 120.393 120.400 0.031 0.000 2.340 329 D HA 0.060 4.696 4.640 -0.007 0.000 0.220 329 D C 1.011 177.319 176.300 0.014 0.000 1.039 329 D CA 0.506 54.516 54.000 0.017 0.000 0.866 329 D CB 0.325 41.123 40.800 -0.004 0.000 0.913 329 D HN 0.337 nan 8.370 nan 0.000 0.523 330 G N 1.406 110.246 108.800 0.065 0.000 2.225 330 G HA2 -0.347 3.609 3.960 -0.007 0.000 0.267 330 G HA3 -0.347 3.609 3.960 -0.007 0.000 0.267 330 G C 1.081 175.956 174.900 -0.041 0.000 1.024 330 G CA 0.342 45.474 45.100 0.052 0.000 0.784 330 G HN 0.237 nan 8.290 nan 0.000 0.507 331 N N -0.852 117.771 118.700 -0.127 0.000 2.395 331 N HA 0.213 4.948 4.740 -0.007 0.000 0.175 331 N C 0.635 175.806 175.510 -0.565 0.000 1.029 331 N CA 0.702 53.506 53.050 -0.409 0.000 0.897 331 N CB 0.067 38.153 38.487 -0.669 0.000 0.991 331 N HN 0.512 nan 8.380 nan 0.000 0.441 332 F N -0.056 119.912 119.950 0.031 0.000 2.639 332 F HA 0.644 5.171 4.527 -0.001 0.000 0.339 332 F C 1.261 177.076 175.800 0.025 0.000 1.071 332 F CA -1.176 56.838 58.000 0.024 0.000 0.994 332 F CB 0.563 39.578 39.000 0.024 0.000 1.341 332 F HN -0.267 nan 8.300 nan 0.000 0.498 333 R N 0.513 121.159 120.500 0.244 0.000 2.747 333 R HA 0.723 5.059 4.340 -0.007 0.000 0.278 333 R C -0.146 176.218 176.300 0.106 0.000 1.153 333 R CA -0.204 55.969 56.100 0.121 0.000 1.206 333 R CB -0.704 29.638 30.300 0.071 0.000 1.161 333 R HN 1.017 nan 8.270 nan 0.000 0.589 334 A N 0.269 123.119 122.820 0.050 0.000 2.511 334 A HA 0.398 4.714 4.320 -0.007 0.000 0.242 334 A C 1.212 178.776 177.584 -0.033 0.000 1.069 334 A CA -0.365 51.691 52.037 0.031 0.000 0.763 334 A CB 0.158 19.159 19.000 0.000 0.000 1.001 334 A HN 0.694 nan 8.150 nan 0.000 0.498 335 L N 2.257 123.439 121.223 -0.068 0.000 1.993 335 L HA -0.003 4.333 4.340 -0.007 0.000 0.206 335 L C 1.351 177.962 176.870 -0.432 0.000 1.074 335 L CA 1.895 56.594 54.840 -0.235 0.000 0.746 335 L CB -1.388 40.529 42.059 -0.237 0.000 0.896 335 L HN 0.992 nan 8.230 nan 0.000 0.435 336 C N -2.920 116.147 119.300 -0.387 0.000 3.080 336 C HA 0.903 5.359 4.460 -0.007 0.000 0.307 336 C C 0.011 174.925 174.990 -0.126 0.000 1.311 336 C CA -0.450 58.360 59.018 -0.347 0.000 1.533 336 C CB 1.089 28.501 27.740 -0.546 0.000 1.970 336 C HN 0.468 nan 8.230 nan 0.000 0.467 337 G N -0.250 108.520 108.800 -0.050 0.000 2.753 337 G HA2 0.864 4.819 3.960 -0.007 0.000 0.297 337 G HA3 0.864 4.819 3.960 -0.007 0.000 0.297 337 G C -0.641 174.177 174.900 -0.136 0.000 1.430 337 G CA 0.118 45.163 45.100 -0.092 0.000 1.040 337 G HN 1.896 nan 8.290 nan 0.000 0.530 338 G N -1.149 107.252 108.800 -0.665 0.000 2.606 338 G HA2 1.057 5.012 3.960 -0.007 0.000 0.300 338 G HA3 1.057 5.012 3.960 -0.007 0.000 0.300 338 G C -0.303 173.764 174.900 -1.388 0.000 1.360 338 G CA 0.115 44.739 45.100 -0.793 0.000 0.783 338 G HN 1.971 nan 8.290 nan 0.000 0.484 339 G N -1.282 107.009 108.800 -0.849 0.000 2.315 339 G HA2 0.539 4.495 3.960 -0.007 0.000 0.294 339 G HA3 0.539 4.495 3.960 -0.007 0.000 0.294 339 G C -1.340 173.333 174.900 -0.378 0.000 1.300 339 G CA -0.417 44.239 45.100 -0.741 0.000 0.843 339 G HN 0.814 nan 8.290 nan 0.000 0.527 340 R N -0.720 119.633 120.500 -0.244 0.000 2.297 340 R HA 0.628 4.964 4.340 -0.007 0.000 0.308 340 R C -1.069 175.205 176.300 -0.044 0.000 1.029 340 R CA -0.675 55.312 56.100 -0.188 0.000 0.929 340 R CB 0.541 30.811 30.300 -0.049 0.000 1.046 340 R HN 0.829 nan 8.270 nan 0.000 0.461 341 Y N 2.578 122.928 120.300 0.083 0.000 2.628 341 Y HA 0.350 4.895 4.550 -0.008 0.000 0.354 341 Y C -0.474 175.402 175.900 -0.041 0.000 1.061 341 Y CA -1.791 56.288 58.100 -0.034 0.000 1.251 341 Y CB 0.512 38.810 38.460 -0.270 0.000 1.098 341 Y HN 0.563 nan 8.280 nan 0.000 0.626 342 D N 0.923 121.406 120.400 0.138 0.000 2.178 342 D HA -0.161 4.475 4.640 -0.007 0.000 0.201 342 D C 0.719 177.061 176.300 0.070 0.000 0.980 342 D CA 1.400 55.454 54.000 0.090 0.000 0.842 342 D CB 0.107 40.939 40.800 0.054 0.000 0.948 342 D HN 0.514 nan 8.370 nan 0.000 0.472 343 N N 0.624 119.354 118.700 0.050 0.000 2.515 343 N HA -0.034 4.702 4.740 -0.007 0.000 0.191 343 N C 1.591 177.088 175.510 -0.021 0.000 1.182 343 N CA -0.072 52.982 53.050 0.006 0.000 0.879 343 N CB -0.035 38.444 38.487 -0.013 0.000 0.984 343 N HN 0.180 nan 8.380 nan 0.000 0.453 344 L N 0.518 121.738 121.223 -0.004 0.000 1.970 344 L HA -0.106 4.230 4.340 -0.007 0.000 0.212 344 L C 1.741 178.658 176.870 0.077 0.000 1.071 344 L CA 1.718 56.531 54.840 -0.044 0.000 0.751 344 L CB -0.577 41.420 42.059 -0.102 0.000 0.889 344 L HN 0.127 nan 8.230 nan 0.000 0.432 345 L N -0.806 120.454 121.223 0.061 0.000 2.056 345 L HA -0.161 4.175 4.340 -0.007 0.000 0.207 345 L C 2.563 179.473 176.870 0.067 0.000 1.078 345 L CA 1.751 56.638 54.840 0.078 0.000 0.749 345 L CB -1.434 40.634 42.059 0.014 0.000 0.901 345 L HN 0.525 nan 8.230 nan 0.000 0.433 346 T N -3.844 110.721 114.554 0.018 0.000 2.759 346 T HA -0.200 4.145 4.350 -0.007 0.000 0.269 346 T C 1.797 176.468 174.700 -0.048 0.000 1.042 346 T CA 1.783 63.877 62.100 -0.009 0.000 1.140 346 T CB -0.867 67.992 68.868 -0.015 0.000 0.864 346 T HN 0.216 nan 8.240 nan 0.000 0.455 347 T N 1.462 115.957 114.554 -0.100 0.000 2.624 347 T HA -0.172 4.174 4.350 -0.007 0.000 0.268 347 T C 1.214 175.697 174.700 -0.360 0.000 1.041 347 T CA 1.853 63.788 62.100 -0.274 0.000 1.159 347 T CB -0.742 67.843 68.868 -0.471 0.000 0.863 347 T HN 0.633 nan 8.240 nan 0.000 0.434 348 Y N 0.905 121.169 120.300 -0.060 0.000 2.477 348 Y HA 0.382 4.928 4.550 -0.008 0.000 0.303 348 Y C 1.783 177.651 175.900 -0.053 0.000 1.202 348 Y CA -0.015 58.047 58.100 -0.064 0.000 1.282 348 Y CB -0.304 38.108 38.460 -0.080 0.000 1.071 348 Y HN 0.404 nan 8.280 nan 0.000 0.510 349 G N -0.600 108.215 108.800 0.024 0.000 2.148 349 G HA2 -0.266 3.689 3.960 -0.007 0.000 0.203 349 G HA3 -0.266 3.689 3.960 -0.007 0.000 0.203 349 G C 0.203 175.110 174.900 0.010 0.000 0.993 349 G CA 0.051 45.155 45.100 0.007 0.000 0.661 349 G HN 0.289 nan 8.290 nan 0.000 0.518 350 S N 1.391 117.102 115.700 0.019 0.000 2.537 350 S HA 0.415 4.881 4.470 -0.007 0.000 0.286 350 S C 0.345 174.944 174.600 -0.001 0.000 1.299 350 S CA -0.056 58.148 58.200 0.008 0.000 1.067 350 S CB 1.085 64.290 63.200 0.009 0.000 0.864 350 S HN 0.273 nan 8.310 nan 0.000 0.494 351 P HA 0.028 nan 4.420 nan 0.000 0.222 351 P C 0.370 177.667 177.300 -0.006 0.000 1.153 351 P CA 0.755 63.851 63.100 -0.005 0.000 0.798 351 P CB -0.030 31.667 31.700 -0.005 0.000 0.796 352 T N 0.060 114.611 114.554 -0.006 0.000 2.842 352 T HA 0.611 4.957 4.350 -0.007 0.000 0.308 352 T C -0.216 174.480 174.700 -0.006 0.000 1.041 352 T CA -0.759 61.337 62.100 -0.007 0.000 0.964 352 T CB -0.193 68.670 68.868 -0.009 0.000 0.972 352 T HN 0.114 nan 8.240 nan 0.000 0.460 353 A N 4.458 127.277 122.820 -0.002 0.000 2.567 353 A HA 0.477 4.792 4.320 -0.007 0.000 0.240 353 A C 0.060 177.644 177.584 0.000 0.000 1.053 353 A CA 0.002 52.040 52.037 0.002 0.000 0.755 353 A CB -0.002 19.001 19.000 0.006 0.000 0.978 353 A HN 0.801 nan 8.150 nan 0.000 0.507 354 V N 6.269 126.184 119.914 0.002 0.000 2.531 354 V HA 0.387 4.503 4.120 -0.007 0.000 0.301 354 V C -2.131 173.969 176.094 0.011 0.000 1.034 354 V CA -1.458 60.839 62.300 -0.006 0.000 0.865 354 V CB 1.835 33.641 31.823 -0.029 0.000 0.995 354 V HN 0.896 nan 8.190 nan 0.000 0.424 355 P HA 0.227 nan 4.420 nan 0.000 0.268 355 P C -0.736 176.581 177.300 0.028 0.000 1.208 355 P CA -0.052 63.062 63.100 0.023 0.000 0.777 355 P CB 0.740 32.448 31.700 0.012 0.000 0.875 356 C N 1.241 120.566 119.300 0.041 0.000 3.113 356 C HA 0.444 4.900 4.460 -0.007 0.000 0.376 356 C C -0.557 174.349 174.990 -0.140 0.000 1.077 356 C CA -0.355 58.686 59.018 0.038 0.000 1.253 356 C CB 1.593 29.479 27.740 0.243 0.000 1.637 356 C HN 0.389 nan 8.230 nan 0.000 0.535 357 V N 2.001 121.819 119.914 -0.159 0.000 2.760 357 V HA 1.028 5.143 4.120 -0.007 0.000 0.309 357 V C 0.242 176.248 176.094 -0.147 0.000 1.077 357 V CA -0.049 62.110 62.300 -0.236 0.000 0.910 357 V CB 1.787 33.611 31.823 0.000 0.000 1.008 357 V HN 1.268 nan 8.190 nan 0.000 0.424 358 G N 2.250 110.936 108.800 -0.190 0.000 2.649 358 G HA2 0.857 4.813 3.960 -0.007 0.000 0.290 358 G HA3 0.857 4.813 3.960 -0.007 0.000 0.290 358 G C -1.738 173.235 174.900 0.122 0.000 1.426 358 G CA -0.572 44.535 45.100 0.012 0.000 0.794 358 G HN 1.067 nan 8.290 nan 0.000 0.483 359 F N -1.334 118.651 119.950 0.058 0.000 2.626 359 F HA 0.871 5.394 4.527 -0.007 0.000 0.311 359 F C -0.028 175.758 175.800 -0.024 0.000 1.088 359 F CA -1.401 56.599 58.000 0.000 0.000 0.949 359 F CB 1.604 40.647 39.000 0.071 0.000 1.322 359 F HN 0.798 nan 8.300 nan 0.000 0.461 360 G N 0.945 109.932 108.800 0.312 0.000 2.415 360 G HA2 0.568 4.523 3.960 -0.007 0.000 0.327 360 G HA3 0.568 4.523 3.960 -0.007 0.000 0.327 360 G C -2.316 172.774 174.900 0.316 0.000 1.182 360 G CA -0.679 44.555 45.100 0.223 0.000 0.924 360 G HN 0.759 nan 8.290 nan 0.000 0.470 361 F N 2.904 122.934 119.950 0.134 0.000 2.564 361 F HA 0.477 5.000 4.527 -0.006 0.000 0.368 361 F C 0.954 176.816 175.800 0.104 0.000 1.127 361 F CA -0.759 57.319 58.000 0.129 0.000 1.170 361 F CB 0.915 40.022 39.000 0.179 0.000 1.397 361 F HN 0.699 nan 8.300 nan 0.000 0.493 362 G N 2.706 111.610 108.800 0.172 0.000 2.647 362 G HA2 -0.046 3.910 3.960 -0.007 0.000 0.234 362 G HA3 -0.046 3.910 3.960 -0.007 0.000 0.234 362 G C 0.596 175.720 174.900 0.373 0.000 1.252 362 G CA 0.086 45.309 45.100 0.204 0.000 0.846 362 G HN 0.725 nan 8.290 nan 0.000 0.589 363 D N -0.767 119.881 120.400 0.412 0.000 2.349 363 D HA -0.050 4.585 4.640 -0.007 0.000 0.214 363 D C 1.777 178.277 176.300 0.334 0.000 1.063 363 D CA 0.220 54.521 54.000 0.502 0.000 0.847 363 D CB -0.327 40.866 40.800 0.656 0.000 0.933 363 D HN 0.275 nan 8.370 nan 0.000 0.513 364 C N -0.065 119.363 119.300 0.214 0.000 2.823 364 C HA 0.116 4.572 4.460 -0.007 0.000 0.284 364 C C 2.582 177.597 174.990 0.043 0.000 1.358 364 C CA 0.637 59.727 59.018 0.120 0.000 1.697 364 C CB -0.721 27.061 27.740 0.069 0.000 2.137 364 C HN 0.143 nan 8.230 nan 0.000 0.564 365 V N 3.584 123.494 119.914 -0.007 0.000 2.392 365 V HA -0.193 3.923 4.120 -0.007 0.000 0.249 365 V C 2.452 178.444 176.094 -0.169 0.000 1.059 365 V CA 2.278 64.511 62.300 -0.113 0.000 1.051 365 V CB -0.829 30.938 31.823 -0.093 0.000 0.658 365 V HN 0.595 nan 8.190 nan 0.000 0.455 366 I N -0.088 120.473 120.570 -0.015 0.000 2.335 366 I HA -0.168 3.997 4.170 -0.007 0.000 0.251 366 I C 2.447 178.568 176.117 0.007 0.000 1.129 366 I CA 1.292 62.623 61.300 0.052 0.000 1.402 366 I CB -1.757 36.439 38.000 0.327 0.000 1.069 366 I HN 0.191 nan 8.210 nan 0.000 0.424 367 V N 1.440 121.370 119.914 0.027 0.000 2.295 367 V HA -0.243 3.872 4.120 -0.007 0.000 0.246 367 V C 2.605 178.648 176.094 -0.085 0.000 1.049 367 V CA 1.772 64.078 62.300 0.011 0.000 1.024 367 V CB -0.671 31.184 31.823 0.053 0.000 0.648 367 V HN 0.407 nan 8.190 nan 0.000 0.447 368 E N -0.210 119.878 120.200 -0.187 0.000 2.070 368 E HA -0.298 4.047 4.350 -0.007 0.000 0.197 368 E C 2.138 178.480 176.600 -0.430 0.000 1.004 368 E CA 1.706 57.935 56.400 -0.286 0.000 0.805 368 E CB -0.320 29.136 29.700 -0.408 0.000 0.744 368 E HN 0.404 nan 8.360 nan 0.000 0.451 369 L N 1.142 121.932 121.223 -0.721 0.000 1.970 369 L HA -0.191 4.145 4.340 -0.007 0.000 0.212 369 L C 2.204 179.030 176.870 -0.073 0.000 1.071 369 L CA 1.604 56.203 54.840 -0.402 0.000 0.751 369 L CB -0.540 41.332 42.059 -0.312 0.000 0.889 369 L HN 0.129 nan 8.230 nan 0.000 0.432 370 L N -0.297 120.898 121.223 -0.047 0.000 2.081 370 L HA -0.286 4.050 4.340 -0.007 0.000 0.212 370 L C 2.366 179.247 176.870 0.018 0.000 1.080 370 L CA 1.787 56.637 54.840 0.018 0.000 0.754 370 L CB -0.741 41.346 42.059 0.047 0.000 0.893 370 L HN 0.477 nan 8.230 nan 0.000 0.433 371 N N -0.215 118.488 118.700 0.004 0.000 2.142 371 N HA -0.187 4.549 4.740 -0.007 0.000 0.186 371 N C 1.968 177.513 175.510 0.058 0.000 1.023 371 N CA 1.635 54.698 53.050 0.023 0.000 0.852 371 N CB -0.001 38.499 38.487 0.021 0.000 0.998 371 N HN 0.358 nan 8.380 nan 0.000 0.424 372 E N 0.228 120.491 120.200 0.105 0.000 2.058 372 E HA -0.133 4.213 4.350 -0.007 0.000 0.194 372 E C 1.927 178.587 176.600 0.100 0.000 0.997 372 E CA 2.107 58.601 56.400 0.156 0.000 0.801 372 E CB -1.452 28.442 29.700 0.323 0.000 0.746 372 E HN 0.667 nan 8.360 nan 0.000 0.450 373 K N 0.470 120.921 120.400 0.086 0.000 2.504 373 K HA 0.248 4.564 4.320 -0.007 0.000 0.199 373 K C 0.877 177.502 176.600 0.042 0.000 1.028 373 K CA 0.581 56.904 56.287 0.060 0.000 1.164 373 K CB -0.926 31.608 32.500 0.058 0.000 0.877 373 K HN 0.491 nan 8.250 nan 0.000 0.508 374 K N -0.678 119.744 120.400 0.036 0.000 3.096 374 K HA -0.165 4.150 4.320 -0.007 0.000 0.266 374 K C 0.338 176.947 176.600 0.014 0.000 1.043 374 K CA 0.873 57.172 56.287 0.021 0.000 0.758 374 K CB -1.985 30.526 32.500 0.019 0.000 1.260 374 K HN 0.483 nan 8.250 nan 0.000 0.481 375 L N 0.115 121.349 121.223 0.018 0.000 2.766 375 L HA 0.223 4.559 4.340 -0.007 0.000 0.242 375 L C 0.457 177.325 176.870 -0.003 0.000 1.136 375 L CA -0.349 54.505 54.840 0.024 0.000 0.933 375 L CB 0.316 42.408 42.059 0.056 0.000 1.241 375 L HN 0.174 nan 8.230 nan 0.000 0.522 376 L N 3.228 124.429 121.223 -0.037 0.000 2.361 376 L HA 0.212 4.548 4.340 -0.007 0.000 0.278 376 L C -1.618 175.138 176.870 -0.190 0.000 1.113 376 L CA -1.443 53.332 54.840 -0.108 0.000 0.849 376 L CB 0.259 42.271 42.059 -0.078 0.000 1.155 376 L HN -0.051 nan 8.230 nan 0.000 0.452 377 P HA 0.156 nan 4.420 nan 0.000 0.276 377 P C -0.976 176.140 177.300 -0.306 0.000 1.252 377 P CA -0.561 62.321 63.100 -0.363 0.000 0.802 377 P CB 0.994 32.320 31.700 -0.624 0.000 1.035 378 E N 1.477 121.531 120.200 -0.244 0.000 2.035 378 E HA 0.334 4.679 4.350 -0.007 0.000 0.271 378 E C -0.425 175.922 176.600 -0.421 0.000 0.953 378 E CA -0.371 55.861 56.400 -0.280 0.000 0.777 378 E CB 0.672 30.275 29.700 -0.162 0.000 1.104 378 E HN 0.385 nan 8.360 nan 0.000 0.408 379 L N 3.243 124.176 121.223 -0.483 0.000 2.334 379 L HA 0.489 4.825 4.340 -0.007 0.000 0.273 379 L C 0.015 176.579 176.870 -0.510 0.000 1.013 379 L CA -0.795 53.806 54.840 -0.398 0.000 0.816 379 L CB 1.376 43.301 42.059 -0.222 0.000 1.278 379 L HN 0.377 nan 8.230 nan 0.000 0.431 380 H N -0.445 118.624 119.070 -0.001 0.000 2.930 380 H HA 0.224 4.775 4.556 -0.007 0.000 0.371 380 H C -1.129 174.236 175.328 0.061 0.000 1.169 380 H CA -0.934 55.128 56.048 0.023 0.000 1.157 380 H CB 1.910 31.672 29.762 0.001 0.000 1.789 380 H HN 0.553 nan 8.280 nan 0.000 0.547 381 H N 1.608 120.751 119.070 0.123 0.000 2.964 381 H HA 0.277 4.829 4.556 -0.008 0.000 0.328 381 H C -0.917 174.443 175.328 0.052 0.000 1.030 381 H CA 0.373 56.460 56.048 0.065 0.000 1.445 381 H CB 0.114 29.902 29.762 0.044 0.000 1.449 381 H HN 0.194 nan 8.280 nan 0.000 0.581 382 V N 6.503 126.172 119.914 -0.408 0.000 2.709 382 V HA 0.427 4.543 4.120 -0.007 0.000 0.308 382 V C -0.734 175.088 176.094 -0.453 0.000 1.062 382 V CA -0.740 61.358 62.300 -0.336 0.000 0.901 382 V CB 2.023 33.777 31.823 -0.116 0.000 1.003 382 V HN 0.690 nan 8.190 nan 0.000 0.425 383 V N 2.008 121.715 119.914 -0.345 0.000 3.040 383 V HA 0.520 4.636 4.120 -0.007 0.000 0.312 383 V C 0.369 176.394 176.094 -0.115 0.000 1.115 383 V CA -0.636 61.543 62.300 -0.202 0.000 0.998 383 V CB 2.183 33.905 31.823 -0.169 0.000 1.042 383 V HN 0.804 nan 8.190 nan 0.000 0.433 384 D N 0.559 120.921 120.400 -0.064 0.000 2.120 384 D HA 0.025 4.661 4.640 -0.007 0.000 0.202 384 D C -0.186 176.094 176.300 -0.034 0.000 0.972 384 D CA 1.366 55.343 54.000 -0.040 0.000 0.837 384 D CB 0.432 41.221 40.800 -0.019 0.000 0.989 384 D HN 0.652 nan 8.370 nan 0.000 0.469 385 D N 0.217 120.598 120.400 -0.032 0.000 2.780 385 D HA 0.307 4.943 4.640 -0.007 0.000 0.242 385 D C -0.890 175.389 176.300 -0.036 0.000 1.135 385 D CA -0.595 53.392 54.000 -0.022 0.000 0.859 385 D CB 2.749 43.546 40.800 -0.005 0.000 1.530 385 D HN -0.109 nan 8.370 nan 0.000 0.493 386 L N 1.954 123.152 121.223 -0.042 0.000 2.305 386 L HA 0.368 4.704 4.340 -0.007 0.000 0.284 386 L C -1.142 175.703 176.870 -0.043 0.000 1.013 386 L CA -0.696 54.112 54.840 -0.054 0.000 0.819 386 L CB 1.549 43.555 42.059 -0.089 0.000 1.227 386 L HN 0.144 nan 8.230 nan 0.000 0.417 387 V N 6.870 126.757 119.914 -0.045 0.000 2.461 387 V HA 0.351 4.466 4.120 -0.007 0.000 0.275 387 V C 0.367 176.417 176.094 -0.073 0.000 1.047 387 V CA -0.195 62.077 62.300 -0.047 0.000 0.955 387 V CB 0.969 32.765 31.823 -0.046 0.000 0.988 387 V HN 0.579 nan 8.190 nan 0.000 0.471 388 I N 7.216 127.737 120.570 -0.082 0.000 2.405 388 I HA 0.334 4.500 4.170 -0.007 0.000 0.280 388 I C -2.428 173.651 176.117 -0.063 0.000 1.027 388 I CA -2.047 59.184 61.300 -0.113 0.000 1.161 388 I CB 1.860 39.724 38.000 -0.226 0.000 1.300 388 I HN 0.413 nan 8.210 nan 0.000 0.463 389 P HA -0.017 nan 4.420 nan 0.000 0.265 389 P C 0.587 177.892 177.300 0.009 0.000 1.193 389 P CA 0.081 63.166 63.100 -0.025 0.000 0.765 389 P CB 0.574 32.241 31.700 -0.054 0.000 0.823 390 F N 2.641 122.545 119.950 -0.077 0.000 2.161 390 F HA -0.195 4.328 4.527 -0.007 0.000 0.300 390 F C 0.725 176.493 175.800 -0.053 0.000 1.089 390 F CA 1.804 59.771 58.000 -0.056 0.000 1.282 390 F CB 0.253 39.229 39.000 -0.041 0.000 1.010 390 F HN 0.375 nan 8.300 nan 0.000 0.485 391 D N -2.864 117.538 120.400 0.003 0.000 2.768 391 D HA 0.085 4.720 4.640 -0.007 0.000 0.327 391 D C 0.387 176.668 176.300 -0.032 0.000 1.302 391 D CA -0.496 53.459 54.000 -0.074 0.000 0.897 391 D CB 0.028 40.794 40.800 -0.058 0.000 1.420 391 D HN -0.228 nan 8.370 nan 0.000 0.494 392 E N -0.422 119.755 120.200 -0.039 0.000 2.265 392 E HA -0.111 4.235 4.350 -0.007 0.000 0.196 392 E C 1.774 178.364 176.600 -0.018 0.000 0.996 392 E CA 1.875 58.257 56.400 -0.031 0.000 0.832 392 E CB -0.652 29.030 29.700 -0.030 0.000 0.756 392 E HN 0.722 nan 8.360 nan 0.000 0.491 393 T N -1.597 112.955 114.554 -0.004 0.000 2.995 393 T HA -0.071 4.274 4.350 -0.007 0.000 0.269 393 T C 1.555 176.258 174.700 0.005 0.000 1.091 393 T CA 0.590 62.693 62.100 0.005 0.000 1.128 393 T CB 0.007 68.882 68.868 0.012 0.000 0.891 393 T HN -0.072 nan 8.240 nan 0.000 0.492 394 M N 0.438 120.031 119.600 -0.013 0.000 2.502 394 M HA 0.382 4.858 4.480 -0.007 0.000 0.243 394 M C 2.061 178.339 176.300 -0.038 0.000 1.130 394 M CA 0.046 55.313 55.300 -0.055 0.000 1.055 394 M CB -0.930 31.627 32.600 -0.072 0.000 1.457 394 M HN 0.352 nan 8.290 nan 0.000 0.488 395 R N 1.702 122.180 120.500 -0.037 0.000 2.143 395 R HA -0.195 4.141 4.340 -0.007 0.000 0.239 395 R C -0.914 175.332 176.300 -0.090 0.000 1.126 395 R CA 2.420 58.483 56.100 -0.062 0.000 0.927 395 R CB -1.408 28.859 30.300 -0.055 0.000 0.860 395 R HN 0.138 nan 8.270 nan 0.000 0.433 396 P HA -0.169 nan 4.420 nan 0.000 0.217 396 P C 0.513 177.624 177.300 -0.315 0.000 1.148 396 P CA 1.502 64.476 63.100 -0.210 0.000 0.828 396 P CB -0.180 31.355 31.700 -0.275 0.000 0.783 397 H N -0.830 118.013 119.070 -0.377 0.000 2.333 397 H HA 0.057 4.608 4.556 -0.007 0.000 0.302 397 H C 2.010 177.114 175.328 -0.373 0.000 1.075 397 H CA 1.297 56.953 56.048 -0.655 0.000 1.348 397 H CB -0.752 28.103 29.762 -1.512 0.000 1.393 397 H HN 0.062 nan 8.280 nan 0.000 0.509 398 A N 2.012 124.747 122.820 -0.141 0.000 1.884 398 A HA -0.185 4.130 4.320 -0.007 0.000 0.219 398 A C 2.679 180.234 177.584 -0.048 0.000 1.197 398 A CA 1.458 53.454 52.037 -0.068 0.000 0.637 398 A CB -1.152 17.803 19.000 -0.074 0.000 0.827 398 A HN 0.255 nan 8.150 nan 0.000 0.450 399 L N 0.217 121.396 121.223 -0.074 0.000 1.991 399 L HA -0.317 4.019 4.340 -0.007 0.000 0.221 399 L C 3.078 179.937 176.870 -0.018 0.000 1.079 399 L CA 2.265 57.071 54.840 -0.056 0.000 0.778 399 L CB -0.713 41.307 42.059 -0.065 0.000 0.893 399 L HN 0.686 nan 8.230 nan 0.000 0.437 400 S N -0.509 115.185 115.700 -0.010 0.000 2.440 400 S HA -0.159 4.306 4.470 -0.007 0.000 0.238 400 S C 1.788 176.446 174.600 0.096 0.000 1.010 400 S CA 1.169 59.399 58.200 0.051 0.000 0.972 400 S CB -0.664 62.592 63.200 0.093 0.000 0.774 400 S HN 0.419 nan 8.310 nan 0.000 0.501 401 I N 0.256 120.891 120.570 0.108 0.000 2.406 401 I HA -0.014 4.151 4.170 -0.007 0.000 0.249 401 I C 2.378 178.531 176.117 0.060 0.000 1.122 401 I CA 0.515 61.885 61.300 0.117 0.000 1.431 401 I CB -0.281 37.810 38.000 0.153 0.000 1.087 401 I HN 0.275 nan 8.210 nan 0.000 0.424 402 L N 1.093 122.333 121.223 0.029 0.000 2.017 402 L HA -0.220 4.116 4.340 -0.007 0.000 0.208 402 L C 2.631 179.513 176.870 0.020 0.000 1.073 402 L CA 1.805 56.651 54.840 0.010 0.000 0.745 402 L CB -0.560 41.488 42.059 -0.018 0.000 0.894 402 L HN 0.089 nan 8.230 nan 0.000 0.432 403 R N -0.254 120.260 120.500 0.023 0.000 2.097 403 R HA -0.173 4.162 4.340 -0.007 0.000 0.236 403 R C 2.438 178.756 176.300 0.030 0.000 1.135 403 R CA 1.893 58.009 56.100 0.026 0.000 0.934 403 R CB -0.526 29.789 30.300 0.026 0.000 0.846 403 R HN 0.260 nan 8.270 nan 0.000 0.431 404 R N -0.090 120.433 120.500 0.040 0.000 2.112 404 R HA -0.199 4.137 4.340 -0.007 0.000 0.242 404 R C 2.399 178.718 176.300 0.030 0.000 1.137 404 R CA 2.279 58.403 56.100 0.039 0.000 0.944 404 R CB -0.761 29.570 30.300 0.052 0.000 0.857 404 R HN 0.279 nan 8.270 nan 0.000 0.435 405 L N -0.096 121.146 121.223 0.031 0.000 1.994 405 L HA -0.221 4.114 4.340 -0.007 0.000 0.208 405 L C 2.708 179.590 176.870 0.021 0.000 1.071 405 L CA 1.597 56.452 54.840 0.024 0.000 0.745 405 L CB -0.403 41.670 42.059 0.023 0.000 0.892 405 L HN 0.171 nan 8.230 nan 0.000 0.431 406 R N -0.224 120.289 120.500 0.022 0.000 2.096 406 R HA -0.195 4.141 4.340 -0.007 0.000 0.240 406 R C 2.002 178.314 176.300 0.020 0.000 1.139 406 R CA 1.744 57.857 56.100 0.022 0.000 0.952 406 R CB -0.500 29.814 30.300 0.025 0.000 0.854 406 R HN 0.340 nan 8.270 nan 0.000 0.436 407 D N 0.418 120.830 120.400 0.020 0.000 2.149 407 D HA -0.136 4.500 4.640 -0.007 0.000 0.198 407 D C 1.491 177.801 176.300 0.015 0.000 0.990 407 D CA 1.539 55.550 54.000 0.018 0.000 0.839 407 D CB -0.190 40.621 40.800 0.019 0.000 0.948 407 D HN 0.290 nan 8.370 nan 0.000 0.460 408 A N -0.736 122.094 122.820 0.016 0.000 2.239 408 A HA 0.340 4.655 4.320 -0.007 0.000 0.209 408 A C 1.819 179.410 177.584 0.012 0.000 1.171 408 A CA 1.412 53.457 52.037 0.013 0.000 0.768 408 A CB -0.296 18.712 19.000 0.014 0.000 0.790 408 A HN 0.309 nan 8.150 nan 0.000 0.478 409 G N -1.153 107.654 108.800 0.013 0.000 2.234 409 G HA2 -0.242 3.714 3.960 -0.007 0.000 0.235 409 G HA3 -0.242 3.714 3.960 -0.007 0.000 0.235 409 G C 0.463 175.370 174.900 0.012 0.000 0.997 409 G CA 0.122 45.229 45.100 0.012 0.000 0.623 409 G HN 0.620 nan 8.290 nan 0.000 0.514 410 R N 1.036 121.543 120.500 0.012 0.000 2.679 410 R HA 0.495 4.830 4.340 -0.007 0.000 0.269 410 R C 0.750 177.057 176.300 0.013 0.000 1.076 410 R CA 0.571 56.677 56.100 0.010 0.000 1.160 410 R CB 0.684 30.989 30.300 0.009 0.000 1.054 410 R HN 0.513 nan 8.270 nan 0.000 0.507 411 S N 0.538 116.244 115.700 0.009 0.000 2.422 411 S HA 0.652 5.118 4.470 -0.007 0.000 0.298 411 S C -0.503 174.103 174.600 0.009 0.000 1.118 411 S CA -0.775 57.435 58.200 0.017 0.000 1.083 411 S CB 1.676 64.886 63.200 0.016 0.000 0.971 411 S HN 0.673 nan 8.310 nan 0.000 0.478 412 A N 2.414 125.247 122.820 0.021 0.000 2.469 412 A HA 0.856 5.172 4.320 -0.007 0.000 0.299 412 A C -1.001 176.600 177.584 0.028 0.000 1.098 412 A CA -0.647 51.397 52.037 0.012 0.000 0.737 412 A CB 1.852 20.856 19.000 0.007 0.000 1.312 412 A HN 0.789 nan 8.150 nan 0.000 0.414 413 D N -0.622 119.786 120.400 0.013 0.000 2.636 413 D HA 0.766 5.401 4.640 -0.007 0.000 0.275 413 D C -1.232 175.043 176.300 -0.042 0.000 1.130 413 D CA -0.135 53.885 54.000 0.034 0.000 1.031 413 D CB 1.758 42.614 40.800 0.095 0.000 1.451 413 D HN 0.587 nan 8.370 nan 0.000 0.505 414 I N 0.229 120.721 120.570 -0.131 0.000 3.006 414 I HA 0.373 4.538 4.170 -0.007 0.000 0.306 414 I C -1.107 174.824 176.117 -0.310 0.000 1.250 414 I CA -0.949 60.198 61.300 -0.256 0.000 0.996 414 I CB 2.056 39.833 38.000 -0.372 0.000 1.261 414 I HN 0.169 nan 8.210 nan 0.000 0.442 415 V N 6.402 126.205 119.914 -0.185 0.000 2.479 415 V HA 0.067 4.183 4.120 -0.007 0.000 0.281 415 V C 0.397 176.336 176.094 -0.258 0.000 1.031 415 V CA 0.568 62.786 62.300 -0.138 0.000 1.038 415 V CB 0.473 32.241 31.823 -0.091 0.000 0.981 415 V HN 0.648 nan 8.190 nan 0.000 0.478 416 F N 0.735 120.645 119.950 -0.066 0.000 2.188 416 F HA 0.121 4.644 4.527 -0.007 0.000 0.289 416 F C 1.467 177.225 175.800 -0.069 0.000 1.082 416 F CA 0.749 58.716 58.000 -0.055 0.000 1.282 416 F CB 0.178 39.145 39.000 -0.054 0.000 1.060 416 F HN 0.442 nan 8.300 nan 0.000 0.493 417 D N 0.261 120.721 120.400 0.100 0.000 2.437 417 D HA 0.287 4.923 4.640 -0.007 0.000 0.259 417 D C 0.114 176.393 176.300 -0.036 0.000 1.118 417 D CA -0.140 53.868 54.000 0.013 0.000 1.017 417 D CB 0.805 41.597 40.800 -0.014 0.000 1.120 417 D HN -0.070 nan 8.370 nan 0.000 0.541 418 K N 1.304 121.678 120.400 -0.043 0.000 2.416 418 K HA 0.122 4.438 4.320 -0.007 0.000 0.283 418 K C 0.149 176.705 176.600 -0.074 0.000 1.037 418 K CA -0.018 56.232 56.287 -0.062 0.000 0.995 418 K CB 0.105 32.572 32.500 -0.054 0.000 0.938 418 K HN 0.203 nan 8.250 nan 0.000 0.475 419 K N 0.946 121.292 120.400 -0.090 0.000 2.435 419 K HA 0.616 4.931 4.320 -0.007 0.000 0.251 419 K C -0.124 176.416 176.600 -0.099 0.000 0.954 419 K CA -0.869 55.365 56.287 -0.088 0.000 0.820 419 K CB 1.673 34.118 32.500 -0.091 0.000 1.292 419 K HN 0.672 nan 8.250 nan 0.000 0.436 420 K N 1.162 121.516 120.400 -0.077 0.000 2.298 420 K HA 0.235 4.551 4.320 -0.007 0.000 0.280 420 K C 1.384 177.946 176.600 -0.063 0.000 1.032 420 K CA 0.182 56.422 56.287 -0.079 0.000 0.958 420 K CB -0.273 32.201 32.500 -0.043 0.000 0.978 420 K HN 0.538 nan 8.250 nan 0.000 0.472 421 V N 0.895 120.757 119.914 -0.087 0.000 2.313 421 V HA -0.284 3.831 4.120 -0.007 0.000 0.253 421 V C 2.245 178.394 176.094 0.092 0.000 1.070 421 V CA 2.657 64.919 62.300 -0.064 0.000 1.057 421 V CB -1.559 30.272 31.823 0.013 0.000 0.653 421 V HN 1.062 nan 8.190 nan 0.000 0.450 422 V N -1.201 118.829 119.914 0.194 0.000 2.548 422 V HA -0.238 3.877 4.120 -0.007 0.000 0.249 422 V C 2.526 178.732 176.094 0.188 0.000 1.055 422 V CA 2.310 64.780 62.300 0.285 0.000 1.065 422 V CB -0.790 31.129 31.823 0.161 0.000 0.681 422 V HN 0.653 nan 8.190 nan 0.000 0.462 423 Q N 0.355 120.209 119.800 0.091 0.000 2.124 423 Q HA -0.123 4.212 4.340 -0.007 0.000 0.202 423 Q C 2.264 178.309 176.000 0.076 0.000 0.977 423 Q CA 1.929 57.771 55.803 0.065 0.000 0.850 423 Q CB -0.314 28.434 28.738 0.015 0.000 0.901 423 Q HN 0.785 nan 8.270 nan 0.000 0.429 424 A N -0.014 122.811 122.820 0.009 0.000 1.898 424 A HA -0.146 4.169 4.320 -0.007 0.000 0.216 424 A C 1.668 179.239 177.584 -0.022 0.000 1.181 424 A CA 1.042 53.057 52.037 -0.037 0.000 0.620 424 A CB -0.788 18.081 19.000 -0.217 0.000 0.819 424 A HN 0.429 nan 8.150 nan 0.000 0.442 425 F N 0.780 120.771 119.950 0.067 0.000 2.171 425 F HA -0.152 4.371 4.527 -0.008 0.000 0.300 425 F C 2.205 178.030 175.800 0.042 0.000 1.090 425 F CA 1.483 59.510 58.000 0.044 0.000 1.293 425 F CB -0.675 38.343 39.000 0.029 0.000 1.013 425 F HN 0.210 nan 8.300 nan 0.000 0.486 426 N N -0.511 118.332 118.700 0.238 0.000 2.025 426 N HA -0.263 4.472 4.740 -0.007 0.000 0.194 426 N C 1.788 177.390 175.510 0.154 0.000 1.044 426 N CA 1.584 54.730 53.050 0.159 0.000 0.851 426 N CB -1.153 37.414 38.487 0.133 0.000 1.036 426 N HN 0.252 nan 8.380 nan 0.000 0.422 427 Y N 1.460 121.787 120.300 0.044 0.000 2.102 427 Y HA -0.279 4.266 4.550 -0.008 0.000 0.280 427 Y C 2.198 178.121 175.900 0.038 0.000 1.178 427 Y CA 1.760 59.880 58.100 0.034 0.000 1.146 427 Y CB -0.880 37.592 38.460 0.020 0.000 0.968 427 Y HN 0.118 nan 8.280 nan 0.000 0.504 428 A N -0.195 122.567 122.820 -0.096 0.000 1.883 428 A HA -0.276 4.039 4.320 -0.007 0.000 0.217 428 A C 2.049 179.568 177.584 -0.109 0.000 1.186 428 A CA 2.228 54.171 52.037 -0.157 0.000 0.624 428 A CB -1.285 17.704 19.000 -0.019 0.000 0.822 428 A HN 0.644 nan 8.150 nan 0.000 0.444 429 D N -0.841 119.547 120.400 -0.020 0.000 2.097 429 D HA -0.104 4.531 4.640 -0.007 0.000 0.197 429 D C 2.115 178.386 176.300 -0.048 0.000 0.984 429 D CA 2.069 56.054 54.000 -0.024 0.000 0.826 429 D CB -0.184 40.624 40.800 0.014 0.000 0.973 429 D HN 0.321 nan 8.370 nan 0.000 0.460 430 R N -0.150 120.337 120.500 -0.022 0.000 2.369 430 R HA 0.133 4.468 4.340 -0.007 0.000 0.200 430 R C 1.811 178.102 176.300 -0.016 0.000 1.046 430 R CA 1.493 57.595 56.100 0.004 0.000 1.057 430 R CB -1.339 29.007 30.300 0.078 0.000 0.888 430 R HN 0.691 nan 8.270 nan 0.000 0.474 431 I N -7.814 112.702 120.570 -0.091 0.000 4.916 431 I HA 0.603 4.769 4.170 -0.007 0.000 0.335 431 I C 1.284 177.347 176.117 -0.089 0.000 1.274 431 I CA 0.734 61.997 61.300 -0.061 0.000 1.365 431 I CB 1.256 39.145 38.000 -0.186 0.000 1.395 431 I HN 0.111 nan 8.210 nan 0.000 0.485 432 G N 0.500 109.209 108.800 -0.153 0.000 3.617 432 G HA2 0.376 4.332 3.960 -0.007 0.000 0.217 432 G HA3 0.376 4.332 3.960 -0.007 0.000 0.217 432 G C 0.955 175.763 174.900 -0.153 0.000 0.967 432 G CA 0.575 45.557 45.100 -0.196 0.000 0.878 432 G HN 1.253 nan 8.290 nan 0.000 0.439 433 A N -0.698 122.037 122.820 -0.141 0.000 5.022 433 A HA -0.113 4.203 4.320 -0.007 0.000 0.312 433 A C 1.790 179.336 177.584 -0.063 0.000 1.965 433 A CA 2.924 54.909 52.037 -0.087 0.000 0.712 433 A CB -1.637 17.327 19.000 -0.061 0.000 1.305 433 A HN 2.059 nan 8.150 nan 0.000 0.364 434 L N -2.570 118.624 121.223 -0.047 0.000 3.415 434 L HA -0.267 4.068 4.340 -0.007 0.000 0.185 434 L C 0.989 177.855 176.870 -0.006 0.000 4.448 434 L CA 3.392 58.215 54.840 -0.028 0.000 0.483 434 L CB -0.632 41.407 42.059 -0.033 0.000 3.552 434 L HN 1.306 nan 8.230 nan 0.000 0.712 435 R N -0.963 119.537 120.500 -0.001 0.000 2.548 435 R HA 0.674 5.009 4.340 -0.007 0.000 0.280 435 R C -1.282 175.041 176.300 0.038 0.000 1.061 435 R CA 0.143 56.258 56.100 0.025 0.000 0.915 435 R CB 1.596 31.907 30.300 0.019 0.000 1.210 435 R HN 0.272 nan 8.270 nan 0.000 0.442 436 A N 3.558 126.432 122.820 0.090 0.000 2.276 436 A HA 0.521 4.837 4.320 -0.007 0.000 0.316 436 A C -0.752 176.891 177.584 0.098 0.000 1.229 436 A CA -0.566 51.531 52.037 0.100 0.000 0.851 436 A CB 1.395 20.537 19.000 0.237 0.000 1.165 436 A HN 0.406 nan 8.150 nan 0.000 0.513 437 V N 4.836 124.776 119.914 0.043 0.000 2.257 437 V HA 0.212 4.328 4.120 -0.007 0.000 0.269 437 V C 0.187 176.307 176.094 0.044 0.000 1.040 437 V CA -0.288 62.046 62.300 0.056 0.000 0.813 437 V CB 0.491 32.342 31.823 0.046 0.000 1.065 437 V HN 0.833 nan 8.190 nan 0.000 0.457 438 L N 4.667 125.938 121.223 0.081 0.000 2.416 438 L HA 0.371 4.707 4.340 -0.007 0.000 0.272 438 L C -0.357 176.574 176.870 0.102 0.000 1.161 438 L CA 0.073 54.963 54.840 0.085 0.000 0.845 438 L CB 1.489 43.648 42.059 0.167 0.000 1.119 438 L HN 0.388 nan 8.230 nan 0.000 0.464 439 V N 5.450 125.423 119.914 0.097 0.000 2.289 439 V HA 0.478 4.593 4.120 -0.007 0.000 0.272 439 V C 0.203 176.339 176.094 0.071 0.000 1.026 439 V CA -0.406 61.955 62.300 0.101 0.000 0.807 439 V CB 0.982 32.840 31.823 0.058 0.000 1.044 439 V HN 0.845 nan 8.190 nan 0.000 0.443 440 A N 6.687 129.529 122.820 0.038 0.000 2.330 440 A HA 0.935 5.250 4.320 -0.007 0.000 0.329 440 A C -1.689 175.829 177.584 -0.110 0.000 1.135 440 A CA -1.720 50.237 52.037 -0.132 0.000 0.817 440 A CB 1.729 20.494 19.000 -0.393 0.000 1.269 440 A HN 0.463 nan 8.150 nan 0.000 0.469 441 P HA -0.127 nan 4.420 nan 0.000 0.214 441 P C 0.363 177.637 177.300 -0.044 0.000 1.162 441 P CA 1.392 64.430 63.100 -0.103 0.000 0.874 441 P CB 0.060 31.682 31.700 -0.131 0.000 0.784 442 D N 0.184 120.513 120.400 -0.119 0.000 2.154 442 D HA -0.208 4.427 4.640 -0.007 0.000 0.190 442 D C 1.952 178.229 176.300 -0.038 0.000 1.003 442 D CA 1.580 55.532 54.000 -0.081 0.000 0.849 442 D CB -0.610 40.120 40.800 -0.116 0.000 0.942 442 D HN 0.257 nan 8.370 nan 0.000 0.446 443 E N -0.293 119.888 120.200 -0.031 0.000 2.046 443 E HA -0.094 4.252 4.350 -0.007 0.000 0.190 443 E C 1.891 178.510 176.600 0.032 0.000 0.982 443 E CA 0.453 56.852 56.400 -0.002 0.000 0.800 443 E CB -0.382 29.324 29.700 0.010 0.000 0.756 443 E HN 0.410 nan 8.360 nan 0.000 0.449 444 W N 1.627 122.866 121.300 -0.102 0.000 2.335 444 W HA -0.228 4.428 4.660 -0.007 0.000 0.311 444 W C 2.096 178.570 176.519 -0.075 0.000 1.213 444 W CA 2.008 59.296 57.345 -0.094 0.000 1.274 444 W CB -0.376 28.983 29.460 -0.169 0.000 1.148 444 W HN 0.155 nan 8.180 nan 0.000 0.498 445 A N 1.127 124.006 122.820 0.099 0.000 1.948 445 A HA -0.235 4.080 4.320 -0.007 0.000 0.220 445 A C 2.046 179.579 177.584 -0.086 0.000 1.177 445 A CA 3.128 55.175 52.037 0.018 0.000 0.636 445 A CB -1.360 17.662 19.000 0.038 0.000 0.815 445 A HN 0.336 nan 8.150 nan 0.000 0.449 446 R N -0.534 119.913 120.500 -0.088 0.000 2.335 446 R HA 0.405 4.740 4.340 -0.007 0.000 0.223 446 R C 1.543 177.752 176.300 -0.151 0.000 0.940 446 R CA 1.164 57.206 56.100 -0.098 0.000 1.086 446 R CB -1.802 28.460 30.300 -0.064 0.000 1.073 446 R HN 2.019 nan 8.270 nan 0.000 0.504 447 G N -1.905 106.736 108.800 -0.265 0.000 2.272 447 G HA2 0.162 4.118 3.960 -0.007 0.000 0.280 447 G HA3 0.162 4.118 3.960 -0.007 0.000 0.280 447 G C 0.044 174.798 174.900 -0.243 0.000 1.067 447 G CA 0.992 45.889 45.100 -0.339 0.000 0.902 447 G HN 1.518 nan 8.290 nan 0.000 0.500 448 E N -1.954 118.132 120.200 -0.189 0.000 2.408 448 E HA 1.003 5.348 4.350 -0.007 0.000 0.275 448 E C -0.046 176.563 176.600 0.016 0.000 0.935 448 E CA -0.248 56.108 56.400 -0.074 0.000 0.775 448 E CB 2.399 32.071 29.700 -0.047 0.000 1.277 448 E HN 1.941 nan 8.360 nan 0.000 0.455 449 V N -2.085 117.854 119.914 0.043 0.000 3.078 449 V HA 0.885 5.001 4.120 -0.007 0.000 0.311 449 V C -0.337 175.797 176.094 0.066 0.000 1.138 449 V CA -1.191 61.164 62.300 0.092 0.000 1.007 449 V CB 1.908 33.804 31.823 0.122 0.000 1.045 449 V HN 0.856 nan 8.190 nan 0.000 0.432 450 R N 1.087 121.636 120.500 0.082 0.000 2.346 450 R HA 0.822 5.158 4.340 -0.007 0.000 0.311 450 R C -1.501 174.859 176.300 0.101 0.000 0.983 450 R CA -0.439 55.712 56.100 0.085 0.000 0.880 450 R CB 1.828 32.190 30.300 0.103 0.000 1.100 450 R HN 0.747 nan 8.270 nan 0.000 0.453 451 V N 4.914 124.879 119.914 0.086 0.000 2.482 451 V HA 0.320 4.435 4.120 -0.007 0.000 0.295 451 V C -0.858 175.287 176.094 0.084 0.000 1.026 451 V CA -0.712 61.639 62.300 0.085 0.000 0.856 451 V CB 1.815 33.672 31.823 0.057 0.000 1.001 451 V HN 0.707 nan 8.190 nan 0.000 0.424 452 K N 5.880 126.351 120.400 0.119 0.000 2.394 452 K HA 0.604 4.920 4.320 -0.007 0.000 0.260 452 K C -0.708 175.935 176.600 0.072 0.000 0.967 452 K CA -0.632 55.708 56.287 0.089 0.000 0.855 452 K CB 1.638 34.201 32.500 0.104 0.000 1.101 452 K HN 0.489 nan 8.250 nan 0.000 0.433 453 M N 4.136 123.755 119.600 0.032 0.000 2.146 453 M HA 0.157 4.632 4.480 -0.007 0.000 0.357 453 M C -0.093 176.211 176.300 0.007 0.000 1.261 453 M CA -0.743 54.569 55.300 0.020 0.000 1.106 453 M CB 0.601 33.206 32.600 0.008 0.000 1.612 453 M HN 0.327 nan 8.290 nan 0.000 0.470 454 L N 3.541 124.770 121.223 0.009 0.000 2.955 454 L HA 0.181 4.516 4.340 -0.007 0.000 0.238 454 L C 1.414 178.276 176.870 -0.013 0.000 1.359 454 L CA 0.219 55.057 54.840 -0.003 0.000 1.214 454 L CB -1.746 40.316 42.059 0.006 0.000 1.600 454 L HN 0.802 nan 8.230 nan 0.000 0.442 469 I N -0.274 120.315 120.570 0.033 0.000 2.724 469 I HA 0.667 4.833 4.170 -0.007 0.000 0.284 469 I C -0.284 175.847 176.117 0.024 0.000 1.388 469 I CA -0.995 60.318 61.300 0.021 0.000 1.081 469 I CB 1.077 39.087 38.000 0.016 0.000 1.368 469 I HN 0.848 nan 8.210 nan 0.000 0.429 470 V N 5.702 125.624 119.914 0.014 0.000 2.614 470 V HA 0.768 4.884 4.120 -0.007 0.000 0.291 470 V C 0.311 176.407 176.094 0.004 0.000 1.049 470 V CA -0.131 62.175 62.300 0.009 0.000 1.038 470 V CB 0.965 32.787 31.823 -0.002 0.000 0.980 470 V HN 0.744 nan 8.190 nan 0.000 0.481 471 L N 4.979 126.204 121.223 0.003 0.000 2.518 471 L HA 0.377 4.713 4.340 -0.007 0.000 0.257 471 L C -2.023 174.836 176.870 -0.018 0.000 0.980 471 L CA -1.418 53.419 54.840 -0.004 0.000 0.837 471 L CB 2.591 44.654 42.059 0.007 0.000 1.410 471 L HN 0.321 nan 8.230 nan 0.000 0.410 472 P HA -0.072 nan 4.420 nan 0.000 0.214 472 P C 1.060 178.334 177.300 -0.044 0.000 1.162 472 P CA 1.175 64.243 63.100 -0.054 0.000 0.879 472 P CB 0.456 32.126 31.700 -0.051 0.000 0.786 473 V N -3.018 116.885 119.914 -0.017 0.000 3.661 473 V HA 0.444 4.560 4.120 -0.007 0.000 0.271 473 V C 0.755 176.842 176.094 -0.012 0.000 1.315 473 V CA 1.607 63.902 62.300 -0.010 0.000 1.072 473 V CB -0.517 31.310 31.823 0.005 0.000 0.830 473 V HN 0.278 nan 8.190 nan 0.000 0.443 474 D N 0.000 120.391 120.400 -0.015 0.000 6.856 474 D HA 0.000 4.636 4.640 -0.007 0.000 0.175 474 D CA 0.000 53.992 54.000 -0.013 0.000 0.868 474 D CB 0.000 40.796 40.800 -0.007 0.000 0.688 474 D HN 0.000 nan 8.370 nan 0.000 0.683