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 3bll_1_A DATA FIRST_RESID 11 DATA SEQUENCE RPRFSFSIAA REGKARTGTI EMKRGVIRTP AFMPVGTAAT VKALKPETVR DATA SEQUENCE ATGADIILGN TYHLMLRPGA ERIAKLGGLH SFMGWDRPIL TDSGGFQVXX DATA SEQUENCE XXXXXXQSEE GVTFKSXXXX XXXMLSPERS IEIQHLLGSD IVMAFDEVTP DATA SEQUENCE YPATPSRAAS SMERSMRWAK RSRDAFDSRK EQAENAALFG IQQGSVFENL DATA SEQUENCE RQQSADALAE IGFDGYAVGG LSXXEGQDEM FRVLDFSVPM LPDDKPHYLM DATA SEQUENCE GVGKPDDIVG AVERGIDMFD CXXXXXXXXX GQAFTWDGPI NIRNARFSED DATA SEQUENCE LKPLDSECHC AVCQKWSRAY IHHLIRAGEI LGAMLMTEHN IAFYQQLMQK DATA SEQUENCE IRDSISEGRF SQFAQDFRAR YFA 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 11 R HA 0.000 nan 4.340 nan 0.000 0.208 11 R C 0.000 176.312 176.300 0.020 0.000 0.893 11 R CA 0.000 56.103 56.100 0.005 0.000 0.921 11 R CB 0.000 30.301 30.300 0.001 0.000 0.687 12 P HA 0.117 nan 4.420 nan 0.000 0.274 12 P C -0.040 177.309 177.300 0.082 0.000 1.246 12 P CA -0.453 62.678 63.100 0.052 0.000 0.795 12 P CB 0.952 32.683 31.700 0.051 0.000 1.006 13 R N 0.193 120.764 120.500 0.118 0.000 2.096 13 R HA -0.109 4.282 4.340 0.085 0.000 0.240 13 R C -0.219 176.253 176.300 0.286 0.000 1.139 13 R CA 1.346 57.551 56.100 0.175 0.000 0.952 13 R CB -0.156 30.250 30.300 0.178 0.000 0.854 13 R HN 0.541 nan 8.270 nan 0.000 0.436 14 F N -0.080 119.925 119.950 0.093 0.000 2.670 14 F HA 0.234 4.812 4.527 0.085 0.000 0.332 14 F C -1.620 174.246 175.800 0.111 0.000 1.179 14 F CA -0.559 57.508 58.000 0.112 0.000 1.076 14 F CB 1.828 40.909 39.000 0.135 0.000 1.322 14 F HN 0.049 nan 8.300 nan 0.000 0.515 15 S N 5.684 121.176 115.700 -0.346 0.000 2.668 15 S HA 0.618 5.139 4.470 0.085 0.000 0.277 15 S C -1.716 172.722 174.600 -0.269 0.000 1.170 15 S CA -0.581 57.506 58.200 -0.187 0.000 0.994 15 S CB 1.268 64.431 63.200 -0.062 0.000 1.051 15 S HN 0.641 nan 8.310 nan 0.000 0.484 16 F N 3.266 123.023 119.950 -0.321 0.000 2.404 16 F HA 0.740 5.318 4.527 0.084 0.000 0.354 16 F C -0.482 175.257 175.800 -0.102 0.000 1.122 16 F CA -0.569 57.299 58.000 -0.221 0.000 1.080 16 F CB 1.573 40.509 39.000 -0.107 0.000 1.131 16 F HN 0.658 nan 8.300 nan 0.000 0.471 17 S N 7.120 122.539 115.700 -0.470 0.000 2.519 17 S HA 0.581 5.102 4.470 0.085 0.000 0.309 17 S C -0.445 173.747 174.600 -0.679 0.000 1.100 17 S CA -0.607 57.309 58.200 -0.474 0.000 1.059 17 S CB 1.231 64.290 63.200 -0.234 0.000 1.008 17 S HN 0.521 nan 8.310 nan 0.000 0.478 18 I N 2.823 123.030 120.570 -0.606 0.000 2.312 18 I HA 0.293 4.514 4.170 0.085 0.000 0.291 18 I C 1.078 177.051 176.117 -0.239 0.000 1.031 18 I CA -0.365 60.666 61.300 -0.448 0.000 1.293 18 I CB 1.268 39.041 38.000 -0.378 0.000 1.403 18 I HN 0.848 nan 8.210 nan 0.000 0.484 19 A N 5.429 128.141 122.820 -0.181 0.000 2.044 19 A HA 0.659 5.030 4.320 0.085 0.000 0.213 19 A C 0.918 178.447 177.584 -0.091 0.000 1.169 19 A CA 0.706 52.672 52.037 -0.120 0.000 0.724 19 A CB 0.227 19.167 19.000 -0.100 0.000 0.840 19 A HN 0.733 nan 8.150 nan 0.000 0.463 20 A N -0.828 121.938 122.820 -0.089 0.000 2.605 20 A HA 0.724 5.095 4.320 0.085 0.000 0.294 20 A C -0.804 176.746 177.584 -0.057 0.000 1.062 20 A CA -0.751 51.249 52.037 -0.063 0.000 0.682 20 A CB 1.040 20.008 19.000 -0.054 0.000 1.278 20 A HN 0.277 nan 8.150 nan 0.000 0.410 21 R N 0.260 120.740 120.500 -0.032 0.000 2.771 21 R HA 0.725 5.116 4.340 0.085 0.000 0.274 21 R C -1.247 175.062 176.300 0.015 0.000 0.987 21 R CA -0.704 55.388 56.100 -0.013 0.000 0.908 21 R CB 2.590 32.887 30.300 -0.005 0.000 1.213 21 R HN 0.778 nan 8.270 nan 0.000 0.468 22 E N 0.977 121.203 120.200 0.043 0.000 2.361 22 E HA 0.306 4.707 4.350 0.085 0.000 0.270 22 E C 0.010 176.676 176.600 0.110 0.000 0.911 22 E CA 0.093 56.546 56.400 0.088 0.000 0.818 22 E CB 1.135 30.922 29.700 0.145 0.000 1.332 22 E HN 0.791 nan 8.360 nan 0.000 0.402 23 G N 4.593 113.441 108.800 0.079 0.000 2.583 23 G HA2 -0.405 3.607 3.960 0.085 0.000 0.292 23 G HA3 -0.405 3.607 3.960 0.085 0.000 0.292 23 G C 0.657 175.600 174.900 0.072 0.000 1.203 23 G CA 0.548 45.693 45.100 0.074 0.000 0.987 23 G HN 0.583 nan 8.290 nan 0.000 0.554 24 K N 1.422 121.871 120.400 0.082 0.000 2.418 24 K HA 0.466 4.837 4.320 0.085 0.000 0.195 24 K C 1.401 178.054 176.600 0.089 0.000 1.035 24 K CA 0.546 56.881 56.287 0.080 0.000 1.003 24 K CB 0.128 32.670 32.500 0.070 0.000 0.793 24 K HN 0.761 nan 8.250 nan 0.000 0.494 25 A N 1.896 124.775 122.820 0.098 0.000 2.388 25 A HA 0.373 4.744 4.320 0.085 0.000 0.257 25 A C -0.349 177.230 177.584 -0.009 0.000 1.095 25 A CA -0.198 51.860 52.037 0.036 0.000 0.791 25 A CB 0.322 19.313 19.000 -0.016 0.000 1.029 25 A HN 0.163 nan 8.150 nan 0.000 0.489 26 R N 0.016 120.496 120.500 -0.033 0.000 2.795 26 R HA 0.749 5.140 4.340 0.085 0.000 0.275 26 R C -0.602 175.664 176.300 -0.058 0.000 0.981 26 R CA -0.433 55.647 56.100 -0.033 0.000 0.917 26 R CB 2.110 32.420 30.300 0.016 0.000 1.202 26 R HN 0.678 nan 8.270 nan 0.000 0.469 27 T N -0.194 114.317 114.554 -0.071 0.000 2.893 27 T HA 0.837 5.238 4.350 0.085 0.000 0.293 27 T C -0.580 174.075 174.700 -0.075 0.000 1.027 27 T CA -0.021 62.041 62.100 -0.063 0.000 0.988 27 T CB 1.502 70.312 68.868 -0.097 0.000 1.043 27 T HN 0.765 nan 8.240 nan 0.000 0.461 28 G N 1.630 110.408 108.800 -0.037 0.000 2.450 28 G HA2 0.591 4.602 3.960 0.085 0.000 0.273 28 G HA3 0.591 4.602 3.960 0.085 0.000 0.273 28 G C -0.967 173.931 174.900 -0.002 0.000 1.221 28 G CA 0.022 45.067 45.100 -0.092 0.000 0.900 28 G HN 1.169 nan 8.290 nan 0.000 0.483 29 T N -1.477 113.069 114.554 -0.012 0.000 2.952 29 T HA 0.688 5.089 4.350 0.085 0.000 0.305 29 T C -0.842 173.927 174.700 0.116 0.000 1.064 29 T CA -0.505 61.619 62.100 0.041 0.000 1.008 29 T CB 1.707 70.564 68.868 -0.019 0.000 1.078 29 T HN 0.611 nan 8.240 nan 0.000 0.459 30 I N 1.854 122.480 120.570 0.094 0.000 2.312 30 I HA 0.595 4.816 4.170 0.085 0.000 0.290 30 I C 0.723 176.781 176.117 -0.099 0.000 1.008 30 I CA -0.655 60.616 61.300 -0.047 0.000 1.226 30 I CB 1.012 38.958 38.000 -0.091 0.000 1.371 30 I HN 0.982 nan 8.210 nan 0.000 0.468 31 E N 8.125 128.235 120.200 -0.151 0.000 2.197 31 E HA 0.765 5.166 4.350 0.085 0.000 0.281 31 E C -0.723 175.829 176.600 -0.080 0.000 0.995 31 E CA -0.460 55.888 56.400 -0.086 0.000 0.808 31 E CB 1.661 31.323 29.700 -0.063 0.000 1.093 31 E HN 0.635 nan 8.360 nan 0.000 0.394 32 M N 0.876 120.471 119.600 -0.008 0.000 2.704 32 M HA 0.385 4.916 4.480 0.085 0.000 0.284 32 M C 0.909 177.233 176.300 0.040 0.000 1.275 32 M CA -0.869 54.464 55.300 0.054 0.000 0.811 32 M CB 2.285 34.950 32.600 0.107 0.000 1.741 32 M HN 0.486 nan 8.290 nan 0.000 0.458 33 K N 0.270 120.701 120.400 0.052 0.000 2.097 33 K HA -0.062 4.309 4.320 0.085 0.000 0.206 33 K C 1.443 178.039 176.600 -0.007 0.000 1.049 33 K CA 1.441 57.740 56.287 0.020 0.000 0.933 33 K CB 0.014 32.525 32.500 0.019 0.000 0.717 33 K HN 0.441 nan 8.250 nan 0.000 0.442 34 R N 0.022 120.519 120.500 -0.006 0.000 2.310 34 R HA 0.099 4.490 4.340 0.085 0.000 0.202 34 R C 0.364 176.647 176.300 -0.029 0.000 0.933 34 R CA 0.172 56.249 56.100 -0.038 0.000 1.054 34 R CB 0.828 31.096 30.300 -0.054 0.000 0.985 34 R HN 0.216 nan 8.270 nan 0.000 0.489 35 G N -0.616 108.180 108.800 -0.006 0.000 2.352 35 G HA2 0.050 4.062 3.960 0.085 0.000 0.302 35 G HA3 0.050 4.062 3.960 0.085 0.000 0.302 35 G C -1.597 173.307 174.900 0.007 0.000 1.370 35 G CA -1.015 44.079 45.100 -0.010 0.000 0.918 35 G HN -0.097 nan 8.290 nan 0.000 0.610 36 V N 0.475 120.391 119.914 0.003 0.000 2.481 36 V HA 0.593 4.765 4.120 0.085 0.000 0.286 36 V C 0.250 176.361 176.094 0.028 0.000 1.042 36 V CA -0.439 61.864 62.300 0.006 0.000 0.928 36 V CB 1.348 33.169 31.823 -0.004 0.000 0.986 36 V HN 0.576 nan 8.190 nan 0.000 0.462 37 I N 5.194 125.784 120.570 0.033 0.000 2.355 37 I HA 0.458 4.679 4.170 0.085 0.000 0.288 37 I C 0.331 176.481 176.117 0.054 0.000 0.999 37 I CA -0.426 60.905 61.300 0.053 0.000 1.163 37 I CB 1.143 39.174 38.000 0.053 0.000 1.316 37 I HN 0.487 nan 8.210 nan 0.000 0.454 38 R N 4.008 124.540 120.500 0.055 0.000 2.389 38 R HA 0.405 4.796 4.340 0.085 0.000 0.295 38 R C -0.008 176.333 176.300 0.068 0.000 1.075 38 R CA -0.266 55.863 56.100 0.049 0.000 1.005 38 R CB 0.864 31.183 30.300 0.032 0.000 0.987 38 R HN 0.664 nan 8.270 nan 0.000 0.452 39 T N 0.526 115.128 114.554 0.080 0.000 2.885 39 T HA 0.466 4.867 4.350 0.085 0.000 0.285 39 T C -2.629 172.105 174.700 0.056 0.000 1.019 39 T CA -2.868 59.291 62.100 0.099 0.000 1.010 39 T CB 2.177 71.146 68.868 0.168 0.000 1.022 39 T HN 0.189 nan 8.240 nan 0.000 0.466 40 P HA 0.418 nan 4.420 nan 0.000 0.268 40 P C -1.018 176.379 177.300 0.161 0.000 1.204 40 P CA -0.171 63.006 63.100 0.129 0.000 0.768 40 P CB 0.396 32.197 31.700 0.168 0.000 0.842 41 A N 3.497 126.441 122.820 0.207 0.000 2.350 41 A HA 0.676 5.048 4.320 0.085 0.000 0.324 41 A C -1.384 176.399 177.584 0.332 0.000 1.118 41 A CA -0.514 51.642 52.037 0.198 0.000 0.783 41 A CB 0.503 19.559 19.000 0.093 0.000 1.236 41 A HN 0.484 nan 8.150 nan 0.000 0.457 42 F N 2.432 122.468 119.950 0.143 0.000 2.444 42 F HA 0.666 5.241 4.527 0.081 0.000 0.342 42 F C -0.256 175.574 175.800 0.050 0.000 1.121 42 F CA -0.807 57.277 58.000 0.141 0.000 0.997 42 F CB 1.527 40.604 39.000 0.128 0.000 1.130 42 F HN 0.480 nan 8.300 nan 0.000 0.454 43 M N 8.480 127.728 119.600 -0.586 0.000 2.047 43 M HA 0.339 4.870 4.480 0.085 0.000 0.342 43 M C -2.474 173.436 176.300 -0.650 0.000 1.058 43 M CA -1.837 53.180 55.300 -0.471 0.000 0.991 43 M CB 1.104 33.477 32.600 -0.378 0.000 1.474 43 M HN 0.317 nan 8.290 nan 0.000 0.419 44 P HA 0.043 nan 4.420 nan 0.000 0.267 44 P C -0.742 176.394 177.300 -0.274 0.000 1.200 44 P CA -0.213 62.742 63.100 -0.242 0.000 0.772 44 P CB 0.576 32.197 31.700 -0.132 0.000 0.855 45 V N 2.782 122.576 119.914 -0.199 0.000 2.394 45 V HA 0.492 4.663 4.120 0.085 0.000 0.282 45 V C 1.011 177.020 176.094 -0.141 0.000 1.031 45 V CA -0.149 62.055 62.300 -0.159 0.000 0.881 45 V CB 1.270 33.032 31.823 -0.101 0.000 0.982 45 V HN 0.724 nan 8.190 nan 0.000 0.451 46 G N 3.047 111.757 108.800 -0.151 0.000 3.161 46 G HA2 0.417 4.428 3.960 0.085 0.000 0.328 46 G HA3 0.417 4.428 3.960 0.085 0.000 0.328 46 G C 0.153 175.003 174.900 -0.084 0.000 1.037 46 G CA -0.272 44.749 45.100 -0.133 0.000 1.416 46 G HN 0.636 nan 8.290 nan 0.000 0.486 47 T N 0.832 115.332 114.554 -0.090 0.000 2.884 47 T HA 0.433 4.835 4.350 0.085 0.000 0.298 47 T C 1.207 175.850 174.700 -0.095 0.000 0.998 47 T CA 0.762 62.791 62.100 -0.117 0.000 1.124 47 T CB 1.564 70.301 68.868 -0.218 0.000 0.931 47 T HN 1.603 nan 8.240 nan 0.000 0.531 48 A N 2.203 124.988 122.820 -0.059 0.000 2.945 48 A HA 0.095 4.466 4.320 0.085 0.000 0.251 48 A C 1.343 178.947 177.584 0.032 0.000 1.355 48 A CA 0.763 52.796 52.037 -0.006 0.000 0.905 48 A CB -2.398 16.579 19.000 -0.038 0.000 1.104 48 A HN 2.621 nan 8.150 nan 0.000 0.733 49 A N -3.019 119.822 122.820 0.035 0.000 2.869 49 A HA 0.270 4.641 4.320 0.085 0.000 0.280 49 A C 1.313 178.887 177.584 -0.016 0.000 1.458 49 A CA 2.419 54.491 52.037 0.058 0.000 0.776 49 A CB -2.336 16.802 19.000 0.229 0.000 1.028 49 A HN 3.180 nan 8.150 nan 0.000 0.547 50 T N -1.601 112.923 114.554 -0.050 0.000 3.097 50 T HA 0.496 4.897 4.350 0.085 0.000 0.332 50 T C -0.566 174.082 174.700 -0.087 0.000 1.269 50 T CA 0.243 62.302 62.100 -0.069 0.000 1.076 50 T CB 1.377 70.209 68.868 -0.061 0.000 1.209 50 T HN 1.227 nan 8.240 nan 0.000 0.474 51 V N 5.792 125.645 119.914 -0.102 0.000 2.470 51 V HA 0.303 4.474 4.120 0.085 0.000 0.276 51 V C 0.997 177.054 176.094 -0.062 0.000 1.040 51 V CA -0.473 61.766 62.300 -0.102 0.000 1.008 51 V CB 0.669 32.414 31.823 -0.130 0.000 0.990 51 V HN 0.925 nan 8.190 nan 0.000 0.477 52 K N 5.135 125.502 120.400 -0.055 0.000 2.504 52 K HA 0.156 4.528 4.320 0.085 0.000 0.278 52 K C 1.000 177.582 176.600 -0.030 0.000 1.025 52 K CA 0.807 57.068 56.287 -0.043 0.000 1.093 52 K CB -0.084 32.393 32.500 -0.038 0.000 0.873 52 K HN 1.242 nan 8.250 nan 0.000 0.483 53 A N 3.111 125.912 122.820 -0.030 0.000 2.979 53 A HA -0.175 4.196 4.320 0.085 0.000 0.260 53 A C -0.382 177.195 177.584 -0.012 0.000 1.282 53 A CA 1.261 53.283 52.037 -0.026 0.000 0.971 53 A CB -2.087 16.895 19.000 -0.030 0.000 1.124 53 A HN 0.598 nan 8.150 nan 0.000 0.826 54 L N -0.804 120.415 121.223 -0.007 0.000 2.386 54 L HA 0.444 4.835 4.340 0.085 0.000 0.271 54 L C 0.377 177.258 176.870 0.020 0.000 0.993 54 L CA -0.943 53.906 54.840 0.015 0.000 0.819 54 L CB 1.874 43.948 42.059 0.024 0.000 1.294 54 L HN 0.238 nan 8.230 nan 0.000 0.414 55 K N 2.654 123.077 120.400 0.038 0.000 2.414 55 K HA 0.090 4.461 4.320 0.085 0.000 0.272 55 K C -1.616 175.044 176.600 0.100 0.000 0.993 55 K CA -1.313 55.007 56.287 0.055 0.000 0.964 55 K CB 0.716 33.250 32.500 0.057 0.000 0.925 55 K HN 0.258 nan 8.250 nan 0.000 0.487 56 P HA -0.235 nan 4.420 nan 0.000 0.216 56 P C 1.215 178.691 177.300 0.293 0.000 1.150 56 P CA 1.693 64.970 63.100 0.294 0.000 0.843 56 P CB 0.155 32.073 31.700 0.364 0.000 0.787 57 E N -0.597 119.703 120.200 0.168 0.000 2.153 57 E HA -0.180 4.221 4.350 0.085 0.000 0.194 57 E C 1.914 178.597 176.600 0.138 0.000 0.988 57 E CA 2.008 58.484 56.400 0.126 0.000 0.811 57 E CB -2.104 27.643 29.700 0.077 0.000 0.746 57 E HN 0.288 nan 8.360 nan 0.000 0.466 58 T N 0.302 114.935 114.554 0.132 0.000 2.857 58 T HA -0.072 4.329 4.350 0.085 0.000 0.266 58 T C 2.228 177.014 174.700 0.144 0.000 1.048 58 T CA 1.208 63.382 62.100 0.124 0.000 1.139 58 T CB -0.208 68.721 68.868 0.101 0.000 0.874 58 T HN 0.292 nan 8.240 nan 0.000 0.455 59 V N 2.004 122.019 119.914 0.167 0.000 2.282 59 V HA -0.221 3.950 4.120 0.085 0.000 0.249 59 V C 2.655 178.913 176.094 0.273 0.000 1.057 59 V CA 1.897 64.304 62.300 0.178 0.000 1.032 59 V CB -0.612 31.273 31.823 0.103 0.000 0.645 59 V HN 0.278 nan 8.190 nan 0.000 0.447 60 R N 1.160 121.885 120.500 0.374 0.000 2.096 60 R HA -0.056 4.335 4.340 0.085 0.000 0.235 60 R C 2.078 178.479 176.300 0.169 0.000 1.127 60 R CA 1.823 58.097 56.100 0.290 0.000 0.968 60 R CB -0.975 29.412 30.300 0.144 0.000 0.861 60 R HN 0.451 nan 8.270 nan 0.000 0.440 61 A N -0.443 122.461 122.820 0.140 0.000 2.067 61 A HA -0.113 4.258 4.320 0.085 0.000 0.219 61 A C 1.998 179.648 177.584 0.111 0.000 1.158 61 A CA 1.745 53.847 52.037 0.108 0.000 0.661 61 A CB -1.019 18.042 19.000 0.101 0.000 0.801 61 A HN 0.620 nan 8.150 nan 0.000 0.452 62 T N -4.477 110.152 114.554 0.127 0.000 3.072 62 T HA 0.339 4.741 4.350 0.085 0.000 0.266 62 T C 1.409 176.174 174.700 0.109 0.000 1.127 62 T CA 1.281 63.450 62.100 0.115 0.000 1.107 62 T CB -0.062 68.877 68.868 0.117 0.000 0.910 62 T HN 1.621 nan 8.240 nan 0.000 0.513 63 G N 0.726 109.598 108.800 0.121 0.000 2.184 63 G HA2 0.052 4.063 3.960 0.085 0.000 0.206 63 G HA3 0.052 4.063 3.960 0.085 0.000 0.206 63 G C 0.264 175.253 174.900 0.149 0.000 0.995 63 G CA -0.185 44.982 45.100 0.113 0.000 0.651 63 G HN 1.124 nan 8.290 nan 0.000 0.511 64 A N 0.306 123.244 122.820 0.196 0.000 2.477 64 A HA 0.536 4.907 4.320 0.085 0.000 0.246 64 A C 1.012 178.784 177.584 0.314 0.000 1.078 64 A CA 0.974 53.150 52.037 0.232 0.000 0.770 64 A CB 0.306 19.428 19.000 0.204 0.000 1.011 64 A HN 0.170 nan 8.150 nan 0.000 0.494 65 D N 0.475 121.028 120.400 0.256 0.000 2.392 65 D HA 0.217 4.908 4.640 0.085 0.000 0.206 65 D C 0.170 176.687 176.300 0.361 0.000 1.046 65 D CA 0.805 54.953 54.000 0.247 0.000 0.865 65 D CB 0.481 41.364 40.800 0.139 0.000 0.969 65 D HN 0.566 nan 8.370 nan 0.000 0.509 66 I N 0.572 121.336 120.570 0.323 0.000 2.842 66 I HA 0.298 4.519 4.170 0.085 0.000 0.297 66 I C -1.737 174.350 176.117 -0.050 0.000 1.380 66 I CA -0.980 60.463 61.300 0.238 0.000 1.018 66 I CB 2.284 40.340 38.000 0.092 0.000 1.311 66 I HN -0.221 nan 8.210 nan 0.000 0.439 67 I N 4.051 124.461 120.570 -0.266 0.000 2.957 67 I HA 0.592 4.813 4.170 0.085 0.000 0.310 67 I C -1.819 174.117 176.117 -0.302 0.000 1.063 67 I CA -0.957 60.079 61.300 -0.440 0.000 1.033 67 I CB 2.110 39.620 38.000 -0.817 0.000 1.230 67 I HN 0.623 nan 8.210 nan 0.000 0.447 68 L N 2.814 123.874 121.223 -0.270 0.000 2.295 68 L HA 0.818 5.209 4.340 0.085 0.000 0.285 68 L C 0.038 176.822 176.870 -0.143 0.000 1.035 68 L CA -0.118 54.612 54.840 -0.183 0.000 0.806 68 L CB 1.342 43.312 42.059 -0.150 0.000 1.214 68 L HN 0.912 nan 8.230 nan 0.000 0.426 69 G N 2.686 111.432 108.800 -0.091 0.000 2.416 69 G HA2 0.349 4.360 3.960 0.085 0.000 0.329 69 G HA3 0.349 4.360 3.960 0.085 0.000 0.329 69 G C -1.151 173.768 174.900 0.031 0.000 1.173 69 G CA -0.687 44.389 45.100 -0.040 0.000 0.929 69 G HN 0.763 nan 8.290 nan 0.000 0.475 70 N N 1.515 120.269 118.700 0.090 0.000 2.462 70 N HA 0.226 5.017 4.740 0.085 0.000 0.242 70 N C 1.256 176.871 175.510 0.174 0.000 1.010 70 N CA -0.431 52.724 53.050 0.175 0.000 0.939 70 N CB 1.524 40.203 38.487 0.320 0.000 1.127 70 N HN 0.408 nan 8.380 nan 0.000 0.509 71 T N 0.786 115.427 114.554 0.145 0.000 2.665 71 T HA -0.278 4.123 4.350 0.085 0.000 0.268 71 T C 1.531 176.314 174.700 0.139 0.000 1.035 71 T CA 1.445 63.621 62.100 0.127 0.000 1.151 71 T CB -0.434 68.516 68.868 0.137 0.000 0.862 71 T HN 0.576 nan 8.240 nan 0.000 0.438 72 Y N 1.587 121.900 120.300 0.022 0.000 2.081 72 Y HA -0.287 4.314 4.550 0.084 0.000 0.280 72 Y C 2.603 178.472 175.900 -0.052 0.000 1.163 72 Y CA 1.806 59.870 58.100 -0.060 0.000 1.135 72 Y CB -0.486 37.832 38.460 -0.237 0.000 0.970 72 Y HN 0.391 nan 8.280 nan 0.000 0.498 73 H N -0.288 118.839 119.070 0.094 0.000 2.363 73 H HA -0.081 4.527 4.556 0.087 0.000 0.301 73 H C 2.389 177.682 175.328 -0.058 0.000 1.074 73 H CA 1.842 57.876 56.048 -0.023 0.000 1.354 73 H CB -0.383 29.436 29.762 0.095 0.000 1.397 73 H HN 0.391 nan 8.280 nan 0.000 0.516 74 L N 1.001 122.288 121.223 0.107 0.000 2.141 74 L HA -0.163 4.228 4.340 0.085 0.000 0.209 74 L C 2.815 179.676 176.870 -0.016 0.000 1.094 74 L CA 0.977 55.843 54.840 0.043 0.000 0.763 74 L CB -0.403 41.681 42.059 0.040 0.000 0.908 74 L HN 0.285 nan 8.230 nan 0.000 0.437 75 M N -1.338 118.241 119.600 -0.034 0.000 2.319 75 M HA -0.116 4.415 4.480 0.085 0.000 0.265 75 M C 1.857 178.108 176.300 -0.082 0.000 1.068 75 M CA 1.754 57.023 55.300 -0.053 0.000 1.118 75 M CB -0.271 32.313 32.600 -0.025 0.000 1.395 75 M HN 0.166 nan 8.290 nan 0.000 0.435 76 L N -0.106 121.043 121.223 -0.123 0.000 2.162 76 L HA 0.186 4.577 4.340 0.085 0.000 0.205 76 L C 1.241 178.077 176.870 -0.057 0.000 1.086 76 L CA 0.499 55.269 54.840 -0.117 0.000 0.778 76 L CB 0.034 41.970 42.059 -0.204 0.000 0.928 76 L HN 0.350 nan 8.230 nan 0.000 0.446 77 R N -0.131 120.352 120.500 -0.028 0.000 2.542 77 R HA 0.193 4.584 4.340 0.085 0.000 0.284 77 R C -2.380 173.937 176.300 0.028 0.000 1.167 77 R CA -0.935 55.168 56.100 0.005 0.000 1.000 77 R CB 1.826 32.141 30.300 0.024 0.000 1.229 77 R HN -0.281 nan 8.270 nan 0.000 0.416 78 P HA 0.199 nan 4.420 nan 0.000 0.255 78 P C -0.151 177.110 177.300 -0.064 0.000 1.248 78 P CA 0.465 63.557 63.100 -0.013 0.000 0.807 78 P CB 0.775 32.461 31.700 -0.024 0.000 1.150 79 G N -0.151 108.604 108.800 -0.076 0.000 2.906 79 G HA2 0.087 4.098 3.960 0.085 0.000 0.686 79 G HA3 0.087 4.098 3.960 0.085 0.000 0.686 79 G C 0.628 175.461 174.900 -0.112 0.000 1.170 79 G CA -0.423 44.625 45.100 -0.086 0.000 0.775 79 G HN 0.160 nan 8.290 nan 0.000 0.630 80 A N 1.051 123.818 122.820 -0.088 0.000 1.897 80 A HA 0.172 4.543 4.320 0.085 0.000 0.215 80 A C 2.072 179.593 177.584 -0.105 0.000 1.181 80 A CA 2.364 54.346 52.037 -0.091 0.000 0.620 80 A CB -0.353 18.612 19.000 -0.058 0.000 0.821 80 A HN 0.866 nan 8.150 nan 0.000 0.443 81 E N -0.436 119.711 120.200 -0.088 0.000 2.110 81 E HA -0.158 4.243 4.350 0.085 0.000 0.193 81 E C 2.130 178.668 176.600 -0.103 0.000 0.988 81 E CA 1.310 57.661 56.400 -0.082 0.000 0.804 81 E CB -0.239 29.424 29.700 -0.063 0.000 0.745 81 E HN 0.627 nan 8.360 nan 0.000 0.458 82 R N 0.516 120.943 120.500 -0.120 0.000 2.083 82 R HA -0.120 4.271 4.340 0.085 0.000 0.237 82 R C 2.181 178.344 176.300 -0.228 0.000 1.137 82 R CA 1.482 57.494 56.100 -0.148 0.000 0.951 82 R CB -0.356 29.858 30.300 -0.142 0.000 0.851 82 R HN 0.177 nan 8.270 nan 0.000 0.434 83 I N 0.844 121.229 120.570 -0.308 0.000 2.208 83 I HA -0.262 3.959 4.170 0.085 0.000 0.245 83 I C 2.567 178.548 176.117 -0.228 0.000 1.097 83 I CA 1.295 62.346 61.300 -0.415 0.000 1.363 83 I CB -0.395 37.355 38.000 -0.417 0.000 1.051 83 I HN 0.365 nan 8.210 nan 0.000 0.413 84 A N 0.591 123.315 122.820 -0.160 0.000 1.902 84 A HA -0.277 4.094 4.320 0.085 0.000 0.217 84 A C 2.366 179.897 177.584 -0.088 0.000 1.181 84 A CA 1.951 53.917 52.037 -0.118 0.000 0.623 84 A CB -0.537 18.393 19.000 -0.116 0.000 0.818 84 A HN 0.354 nan 8.150 nan 0.000 0.443 85 K N -0.387 119.961 120.400 -0.086 0.000 2.209 85 K HA 0.008 4.379 4.320 0.085 0.000 0.204 85 K C 1.339 177.913 176.600 -0.042 0.000 1.048 85 K CA 1.035 57.288 56.287 -0.057 0.000 0.940 85 K CB -0.241 32.226 32.500 -0.054 0.000 0.729 85 K HN 0.502 nan 8.250 nan 0.000 0.451 86 L N -0.668 120.518 121.223 -0.063 0.000 2.591 86 L HA 0.145 4.536 4.340 0.085 0.000 0.228 86 L C 1.006 177.891 176.870 0.025 0.000 1.133 86 L CA 0.505 55.339 54.840 -0.009 0.000 0.880 86 L CB 0.367 42.412 42.059 -0.024 0.000 1.033 86 L HN 0.560 nan 8.230 nan 0.000 0.450 87 G N -0.755 108.043 108.800 -0.003 0.000 2.175 87 G HA2 0.006 4.018 3.960 0.085 0.000 0.182 87 G HA3 0.006 4.018 3.960 0.085 0.000 0.182 87 G C 0.513 175.433 174.900 0.033 0.000 1.003 87 G CA -0.285 44.828 45.100 0.021 0.000 0.666 87 G HN 0.764 nan 8.290 nan 0.000 0.506 88 G N -1.608 107.196 108.800 0.007 0.000 2.662 88 G HA2 0.181 4.192 3.960 0.085 0.000 0.686 88 G HA3 0.181 4.192 3.960 0.085 0.000 0.686 88 G C 0.481 175.442 174.900 0.102 0.000 1.271 88 G CA 0.006 45.125 45.100 0.032 0.000 0.816 88 G HN 1.528 nan 8.290 nan 0.000 0.608 89 L N 0.297 121.575 121.223 0.092 0.000 2.083 89 L HA 0.083 4.474 4.340 0.085 0.000 0.209 89 L C 2.536 179.496 176.870 0.151 0.000 1.083 89 L CA 3.067 57.971 54.840 0.107 0.000 0.752 89 L CB -0.858 41.198 42.059 -0.005 0.000 0.899 89 L HN 0.751 nan 8.230 nan 0.000 0.433 90 H N -1.674 117.489 119.070 0.153 0.000 2.319 90 H HA -0.138 4.469 4.556 0.084 0.000 0.299 90 H C 2.553 177.973 175.328 0.153 0.000 1.092 90 H CA 1.900 58.053 56.048 0.174 0.000 1.302 90 H CB -0.532 29.306 29.762 0.128 0.000 1.373 90 H HN 0.405 nan 8.280 nan 0.000 0.497 91 S N -0.441 115.419 115.700 0.267 0.000 2.368 91 S HA -0.179 4.342 4.470 0.085 0.000 0.224 91 S C 2.031 176.754 174.600 0.205 0.000 1.029 91 S CA 1.010 59.323 58.200 0.188 0.000 0.988 91 S CB -0.488 62.799 63.200 0.145 0.000 0.838 91 S HN 0.360 nan 8.310 nan 0.000 0.462 92 F N 3.033 123.020 119.950 0.062 0.000 2.095 92 F HA -0.058 4.525 4.527 0.093 0.000 0.298 92 F C 2.102 177.928 175.800 0.044 0.000 1.104 92 F CA 2.147 60.170 58.000 0.039 0.000 1.232 92 F CB -0.426 38.589 39.000 0.023 0.000 0.987 92 F HN 0.395 nan 8.300 nan 0.000 0.475 93 M N -1.723 117.923 119.600 0.077 0.000 2.441 93 M HA 0.433 4.964 4.480 0.085 0.000 0.244 93 M C 1.293 177.622 176.300 0.049 0.000 1.122 93 M CA 0.890 56.169 55.300 -0.034 0.000 1.041 93 M CB 0.135 32.747 32.600 0.020 0.000 1.438 93 M HN 0.172 nan 8.290 nan 0.000 0.484 94 G N 1.672 110.536 108.800 0.107 0.000 2.198 94 G HA2 -0.245 3.766 3.960 0.085 0.000 0.257 94 G HA3 -0.245 3.766 3.960 0.085 0.000 0.257 94 G C -0.756 174.265 174.900 0.202 0.000 1.042 94 G CA 0.218 45.389 45.100 0.119 0.000 0.791 94 G HN 0.770 nan 8.290 nan 0.000 0.502 95 W N 1.699 123.028 121.300 0.048 0.000 2.411 95 W HA 0.510 5.211 4.660 0.068 0.000 0.317 95 W C 0.116 176.731 176.519 0.161 0.000 1.030 95 W CA -0.157 57.227 57.345 0.065 0.000 1.239 95 W CB 1.263 30.735 29.460 0.019 0.000 1.304 95 W HN 0.283 nan 8.180 nan 0.000 0.437 96 D N 3.627 123.855 120.400 -0.286 0.000 2.369 96 D HA 0.088 4.779 4.640 0.085 0.000 0.211 96 D C 0.426 176.584 176.300 -0.237 0.000 1.077 96 D CA 0.082 53.996 54.000 -0.144 0.000 0.842 96 D CB 0.343 41.056 40.800 -0.145 0.000 0.947 96 D HN 0.212 nan 8.370 nan 0.000 0.509 97 R N 0.228 120.364 120.500 -0.607 0.000 2.541 97 R HA 0.485 4.876 4.340 0.085 0.000 0.254 97 R C -2.410 174.051 176.300 0.268 0.000 1.130 97 R CA -1.938 53.990 56.100 -0.287 0.000 1.152 97 R CB 0.125 30.087 30.300 -0.563 0.000 1.222 97 R HN -0.028 nan 8.270 nan 0.000 0.579 98 P HA 0.028 nan 4.420 nan 0.000 0.267 98 P C -0.806 176.770 177.300 0.460 0.000 1.200 98 P CA 0.672 63.992 63.100 0.365 0.000 0.772 98 P CB 0.433 32.257 31.700 0.207 0.000 0.855 99 I N 2.492 123.251 120.570 0.315 0.000 2.466 99 I HA 0.348 4.569 4.170 0.085 0.000 0.289 99 I C -0.224 175.899 176.117 0.010 0.000 1.026 99 I CA -0.927 60.417 61.300 0.074 0.000 1.078 99 I CB 1.813 39.751 38.000 -0.103 0.000 1.249 99 I HN 0.176 nan 8.210 nan 0.000 0.429 100 L N 6.599 127.771 121.223 -0.085 0.000 2.289 100 L HA 0.572 4.964 4.340 0.085 0.000 0.285 100 L C 0.005 176.821 176.870 -0.090 0.000 1.049 100 L CA -0.029 54.728 54.840 -0.137 0.000 0.804 100 L CB 1.383 43.283 42.059 -0.265 0.000 1.195 100 L HN 0.705 nan 8.230 nan 0.000 0.428 101 T N -0.099 114.426 114.554 -0.047 0.000 2.823 101 T HA 0.465 4.866 4.350 0.085 0.000 0.279 101 T C -0.409 174.311 174.700 0.033 0.000 0.998 101 T CA -0.999 61.102 62.100 0.002 0.000 0.994 101 T CB 1.361 70.248 68.868 0.032 0.000 0.960 101 T HN 0.633 nan 8.240 nan 0.000 0.448 102 D N 1.451 121.891 120.400 0.067 0.000 2.414 102 D HA 0.169 4.860 4.640 0.085 0.000 0.251 102 D C 1.314 177.691 176.300 0.128 0.000 1.252 102 D CA -0.477 53.582 54.000 0.099 0.000 0.999 102 D CB 0.319 41.187 40.800 0.113 0.000 1.093 102 D HN 0.516 nan 8.370 nan 0.000 0.515 103 S N -2.532 113.263 115.700 0.159 0.000 2.558 103 S HA 0.297 4.818 4.470 0.085 0.000 0.217 103 S C 1.751 176.542 174.600 0.319 0.000 0.975 103 S CA 0.324 58.676 58.200 0.253 0.000 0.912 103 S CB -0.500 62.898 63.200 0.331 0.000 0.776 103 S HN 1.233 nan 8.310 nan 0.000 0.526 104 G N 0.528 109.478 108.800 0.249 0.000 2.253 104 G HA2 -0.253 3.758 3.960 0.085 0.000 0.251 104 G HA3 -0.253 3.758 3.960 0.085 0.000 0.251 104 G C 1.029 176.045 174.900 0.195 0.000 0.998 104 G CA 0.140 45.391 45.100 0.251 0.000 0.621 104 G HN 0.975 nan 8.290 nan 0.000 0.524 105 G N 0.145 109.083 108.800 0.230 0.000 2.403 105 G HA2 0.166 4.177 3.960 0.085 0.000 0.216 105 G HA3 0.166 4.177 3.960 0.085 0.000 0.216 105 G C 1.489 176.355 174.900 -0.057 0.000 1.154 105 G CA 1.414 46.556 45.100 0.069 0.000 0.784 105 G HN 0.758 nan 8.290 nan 0.000 0.538 106 F N 1.962 121.824 119.950 -0.147 0.000 2.091 106 F HA -0.149 4.428 4.527 0.084 0.000 0.299 106 F C 2.655 178.316 175.800 -0.231 0.000 1.103 106 F CA 1.896 59.800 58.000 -0.159 0.000 1.228 106 F CB -0.470 38.459 39.000 -0.118 0.000 0.984 106 F HN 0.173 nan 8.300 nan 0.000 0.477 107 Q N 1.102 120.590 119.800 -0.520 0.000 2.224 107 Q HA 0.074 4.465 4.340 0.085 0.000 0.203 107 Q C 1.348 176.748 176.000 -1.000 0.000 0.970 107 Q CA 1.296 56.555 55.803 -0.906 0.000 0.865 107 Q CB -1.093 27.047 28.738 -0.995 0.000 0.922 107 Q HN 0.495 nan 8.270 nan 0.000 0.445 118 S N -1.274 114.565 115.700 0.231 0.000 2.703 118 S HA 0.601 5.122 4.470 0.085 0.000 0.273 118 S C 0.590 175.390 174.600 0.335 0.000 1.178 118 S CA 0.322 58.648 58.200 0.210 0.000 0.838 118 S CB 1.202 64.494 63.200 0.154 0.000 1.178 118 S HN 1.203 nan 8.310 nan 0.000 0.494 119 E N 0.690 121.055 120.200 0.275 0.000 2.204 119 E HA 0.009 4.410 4.350 0.085 0.000 0.195 119 E C 2.105 178.994 176.600 0.483 0.000 0.990 119 E CA 2.223 58.854 56.400 0.386 0.000 0.821 119 E CB -0.575 29.263 29.700 0.231 0.000 0.750 119 E HN 0.748 nan 8.360 nan 0.000 0.477 120 E N -0.141 120.216 120.200 0.261 0.000 2.150 120 E HA 0.209 4.610 4.350 0.085 0.000 0.193 120 E C 1.220 177.805 176.600 -0.024 0.000 0.985 120 E CA 1.305 57.771 56.400 0.109 0.000 0.814 120 E CB -0.423 29.313 29.700 0.060 0.000 0.752 120 E HN 0.455 nan 8.360 nan 0.000 0.466 121 G N -2.315 106.539 108.800 0.090 0.000 2.373 121 G HA2 0.350 4.361 3.960 0.085 0.000 0.250 121 G HA3 0.350 4.361 3.960 0.085 0.000 0.250 121 G C -1.207 173.818 174.900 0.209 0.000 1.304 121 G CA 0.120 45.210 45.100 -0.016 0.000 0.948 121 G HN 1.056 nan 8.290 nan 0.000 0.474 122 V N 0.815 120.854 119.914 0.209 0.000 2.789 122 V HA 0.851 5.023 4.120 0.085 0.000 0.311 122 V C 0.079 176.329 176.094 0.261 0.000 1.073 122 V CA 0.611 63.081 62.300 0.282 0.000 0.921 122 V CB 1.872 33.917 31.823 0.371 0.000 1.009 122 V HN 1.837 nan 8.190 nan 0.000 0.426 123 T N 3.695 118.372 114.554 0.205 0.000 2.888 123 T HA 0.886 5.287 4.350 0.085 0.000 0.284 123 T C -0.787 174.046 174.700 0.221 0.000 1.017 123 T CA -0.483 61.674 62.100 0.096 0.000 1.022 123 T CB 1.537 70.405 68.868 0.001 0.000 1.013 123 T HN 1.292 nan 8.240 nan 0.000 0.465 124 F N -2.534 117.445 119.950 0.048 0.000 2.713 124 F HA 0.854 5.432 4.527 0.085 0.000 0.311 124 F C -0.712 175.114 175.800 0.043 0.000 1.141 124 F CA -1.510 56.524 58.000 0.057 0.000 0.939 124 F CB 0.556 39.611 39.000 0.092 0.000 1.325 124 F HN 0.843 nan 8.300 nan 0.000 0.453 125 K N 0.930 121.464 120.400 0.223 0.000 2.138 125 K HA 0.741 5.112 4.320 0.085 0.000 0.263 125 K C 0.111 176.872 176.600 0.269 0.000 0.965 125 K CA -0.389 55.979 56.287 0.134 0.000 0.868 125 K CB 1.239 33.788 32.500 0.082 0.000 1.083 125 K HN 1.108 nan 8.250 nan 0.000 0.443 135 L N 2.462 123.711 121.223 0.044 0.000 2.422 135 L HA 0.979 5.370 4.340 0.085 0.000 0.264 135 L C 0.218 176.807 176.870 -0.468 0.000 0.984 135 L CA -0.796 53.950 54.840 -0.156 0.000 0.819 135 L CB 2.476 44.539 42.059 0.006 0.000 1.330 135 L HN 1.348 nan 8.230 nan 0.000 0.410 136 S N 0.731 115.928 115.700 -0.837 0.000 2.625 136 S HA 0.553 5.074 4.470 0.085 0.000 0.271 136 S C -2.646 171.331 174.600 -1.039 0.000 1.161 136 S CA -1.203 56.477 58.200 -0.867 0.000 0.820 136 S CB 2.038 64.970 63.200 -0.446 0.000 1.137 136 S HN 0.264 nan 8.310 nan 0.000 0.470 137 P HA -0.110 nan 4.420 nan 0.000 0.216 137 P C 0.933 178.101 177.300 -0.220 0.000 1.153 137 P CA 1.597 64.509 63.100 -0.314 0.000 0.858 137 P CB 0.014 31.618 31.700 -0.161 0.000 0.789 138 E N -1.188 118.885 120.200 -0.212 0.000 2.047 138 E HA -0.163 4.238 4.350 0.085 0.000 0.191 138 E C 2.150 178.672 176.600 -0.131 0.000 0.987 138 E CA 0.971 57.298 56.400 -0.121 0.000 0.799 138 E CB -0.572 29.068 29.700 -0.099 0.000 0.752 138 E HN 0.002 nan 8.360 nan 0.000 0.449 139 R N 0.356 120.735 120.500 -0.202 0.000 2.115 139 R HA 0.039 4.430 4.340 0.085 0.000 0.226 139 R C 2.236 178.444 176.300 -0.153 0.000 1.100 139 R CA 1.501 57.502 56.100 -0.165 0.000 0.980 139 R CB -0.789 29.399 30.300 -0.185 0.000 0.875 139 R HN 0.130 nan 8.270 nan 0.000 0.445 140 S N -0.212 115.337 115.700 -0.252 0.000 2.356 140 S HA -0.050 4.472 4.470 0.085 0.000 0.223 140 S C 1.782 176.383 174.600 0.001 0.000 1.032 140 S CA 1.243 59.363 58.200 -0.134 0.000 1.005 140 S CB -0.217 62.867 63.200 -0.194 0.000 0.867 140 S HN 0.305 nan 8.310 nan 0.000 0.449 141 I N 1.972 122.552 120.570 0.017 0.000 2.286 141 I HA -0.097 4.124 4.170 0.085 0.000 0.248 141 I C 2.524 178.699 176.117 0.095 0.000 1.115 141 I CA 1.380 62.740 61.300 0.101 0.000 1.392 141 I CB -1.537 36.539 38.000 0.127 0.000 1.065 141 I HN 0.539 nan 8.210 nan 0.000 0.418 142 E N 1.159 121.385 120.200 0.042 0.000 2.077 142 E HA -0.208 4.193 4.350 0.085 0.000 0.193 142 E C 2.416 179.064 176.600 0.079 0.000 0.989 142 E CA 1.183 57.620 56.400 0.062 0.000 0.800 142 E CB -0.017 29.690 29.700 0.011 0.000 0.746 142 E HN 0.425 nan 8.360 nan 0.000 0.452 143 I N 0.998 121.588 120.570 0.033 0.000 2.163 143 I HA -0.319 3.902 4.170 0.085 0.000 0.243 143 I C 2.616 178.757 176.117 0.040 0.000 1.085 143 I CA 1.385 62.697 61.300 0.021 0.000 1.347 143 I CB -0.251 37.755 38.000 0.010 0.000 1.044 143 I HN 0.191 nan 8.210 nan 0.000 0.408 144 Q N -0.603 119.242 119.800 0.076 0.000 2.170 144 Q HA -0.275 4.116 4.340 0.085 0.000 0.203 144 Q C 2.124 178.187 176.000 0.105 0.000 0.976 144 Q CA 1.681 57.539 55.803 0.092 0.000 0.858 144 Q CB -0.338 28.474 28.738 0.124 0.000 0.907 144 Q HN 0.567 nan 8.270 nan 0.000 0.433 145 H N 0.965 120.055 119.070 0.034 0.000 2.321 145 H HA -0.083 4.525 4.556 0.086 0.000 0.300 145 H C 1.775 177.105 175.328 0.005 0.000 1.087 145 H CA 1.557 57.610 56.048 0.009 0.000 1.319 145 H CB -0.223 29.525 29.762 -0.023 0.000 1.379 145 H HN 0.120 nan 8.280 nan 0.000 0.501 146 L N -0.211 120.900 121.223 -0.188 0.000 2.131 146 L HA -0.158 4.234 4.340 0.085 0.000 0.210 146 L C 2.407 179.177 176.870 -0.167 0.000 1.092 146 L CA 0.932 55.638 54.840 -0.223 0.000 0.759 146 L CB -0.313 41.690 42.059 -0.093 0.000 0.903 146 L HN 0.326 nan 8.230 nan 0.000 0.435 147 L N -0.600 120.568 121.223 -0.090 0.000 2.291 147 L HA 0.026 4.417 4.340 0.085 0.000 0.214 147 L C 1.508 178.373 176.870 -0.008 0.000 1.120 147 L CA 0.736 55.547 54.840 -0.048 0.000 0.799 147 L CB -0.603 41.446 42.059 -0.017 0.000 0.925 147 L HN 0.505 nan 8.230 nan 0.000 0.446 148 G N 0.388 109.175 108.800 -0.021 0.000 2.149 148 G HA2 -0.288 3.723 3.960 0.085 0.000 0.235 148 G HA3 -0.288 3.723 3.960 0.085 0.000 0.235 148 G C 0.365 175.380 174.900 0.193 0.000 1.018 148 G CA 0.386 45.525 45.100 0.064 0.000 0.728 148 G HN 0.343 nan 8.290 nan 0.000 0.508 149 S N -0.400 115.384 115.700 0.141 0.000 2.558 149 S HA 0.209 4.730 4.470 0.085 0.000 0.291 149 S C 1.466 176.181 174.600 0.191 0.000 1.306 149 S CA 0.846 59.138 58.200 0.152 0.000 1.056 149 S CB 0.414 63.672 63.200 0.097 0.000 0.836 149 S HN 0.311 nan 8.310 nan 0.000 0.504 150 D N 3.003 123.523 120.400 0.200 0.000 2.183 150 D HA 0.109 4.800 4.640 0.085 0.000 0.205 150 D C 0.280 176.649 176.300 0.116 0.000 0.962 150 D CA 1.003 55.106 54.000 0.171 0.000 0.849 150 D CB 0.150 41.062 40.800 0.187 0.000 0.978 150 D HN 0.520 nan 8.370 nan 0.000 0.488 151 I N 2.043 122.621 120.570 0.014 0.000 2.382 151 I HA 0.162 4.383 4.170 0.085 0.000 0.286 151 I C -0.504 175.537 176.117 -0.125 0.000 1.002 151 I CA -0.629 60.579 61.300 -0.153 0.000 1.135 151 I CB 2.408 40.143 38.000 -0.442 0.000 1.288 151 I HN -0.354 nan 8.210 nan 0.000 0.448 152 V N 6.848 126.731 119.914 -0.051 0.000 2.439 152 V HA 0.417 4.588 4.120 0.085 0.000 0.282 152 V C 0.387 176.461 176.094 -0.035 0.000 1.039 152 V CA -0.519 61.798 62.300 0.030 0.000 0.913 152 V CB 1.627 33.579 31.823 0.214 0.000 0.983 152 V HN 0.625 nan 8.190 nan 0.000 0.460 153 M N 3.621 123.231 119.600 0.017 0.000 2.264 153 M HA 0.544 5.075 4.480 0.085 0.000 0.352 153 M C 0.356 176.701 176.300 0.075 0.000 1.173 153 M CA -0.376 54.944 55.300 0.032 0.000 1.075 153 M CB 1.657 34.290 32.600 0.055 0.000 1.621 153 M HN 0.726 nan 8.290 nan 0.000 0.457 154 A N 2.707 125.547 122.820 0.033 0.000 2.520 154 A HA 0.179 4.550 4.320 0.085 0.000 0.235 154 A C -0.664 177.025 177.584 0.174 0.000 1.065 154 A CA -0.056 52.041 52.037 0.099 0.000 0.764 154 A CB 0.009 19.005 19.000 -0.007 0.000 1.002 154 A HN 0.776 nan 8.150 nan 0.000 0.502 155 F N 2.653 122.655 119.950 0.087 0.000 2.444 155 F HA 0.365 4.943 4.527 0.084 0.000 0.360 155 F C 0.187 176.156 175.800 0.281 0.000 1.106 155 F CA -0.318 57.751 58.000 0.115 0.000 1.170 155 F CB 0.532 39.536 39.000 0.008 0.000 1.113 155 F HN 0.731 nan 8.300 nan 0.000 0.521 156 D N 3.875 124.149 120.400 -0.211 0.000 2.414 156 D HA 0.214 4.905 4.640 0.085 0.000 0.241 156 D C -1.303 174.915 176.300 -0.137 0.000 1.008 156 D CA -0.850 53.123 54.000 -0.045 0.000 1.001 156 D CB 1.296 42.048 40.800 -0.080 0.000 1.277 156 D HN 0.594 nan 8.370 nan 0.000 0.538 157 E N 0.321 120.446 120.200 -0.125 0.000 2.134 157 E HA 0.432 4.833 4.350 0.085 0.000 0.278 157 E C -1.065 175.470 176.600 -0.108 0.000 0.959 157 E CA -0.818 55.492 56.400 -0.151 0.000 0.783 157 E CB 1.317 30.804 29.700 -0.354 0.000 1.095 157 E HN 0.252 nan 8.360 nan 0.000 0.399 158 V N 4.030 123.913 119.914 -0.053 0.000 2.439 158 V HA 0.204 4.375 4.120 0.085 0.000 0.282 158 V C 0.221 176.317 176.094 0.005 0.000 1.039 158 V CA -0.663 61.627 62.300 -0.017 0.000 0.913 158 V CB 1.585 33.440 31.823 0.054 0.000 0.983 158 V HN 0.728 nan 8.190 nan 0.000 0.460 159 T N 7.092 121.648 114.554 0.004 0.000 2.761 159 T HA 0.325 4.727 4.350 0.085 0.000 0.296 159 T C -2.114 172.623 174.700 0.062 0.000 0.934 159 T CA -0.681 61.433 62.100 0.024 0.000 1.091 159 T CB 0.849 69.736 68.868 0.031 0.000 0.896 159 T HN 0.524 nan 8.240 nan 0.000 0.515 160 P HA 0.106 nan 4.420 nan 0.000 0.269 160 P C -1.184 176.190 177.300 0.124 0.000 1.217 160 P CA -0.358 62.792 63.100 0.084 0.000 0.783 160 P CB 0.324 32.050 31.700 0.043 0.000 0.898 161 Y N 2.755 123.064 120.300 0.015 0.000 2.364 161 Y HA 0.488 5.089 4.550 0.086 0.000 0.340 161 Y C -2.013 173.893 175.900 0.010 0.000 0.975 161 Y CA -2.171 55.932 58.100 0.005 0.000 1.089 161 Y CB 0.720 39.173 38.460 -0.012 0.000 1.192 161 Y HN 0.361 nan 8.280 nan 0.000 0.454 162 P HA 0.683 nan 4.420 nan 0.000 0.278 162 P C -1.803 175.358 177.300 -0.232 0.000 1.266 162 P CA -0.626 61.956 63.100 -0.863 0.000 0.807 162 P CB 1.610 32.822 31.700 -0.813 0.000 1.094 163 A N 0.333 123.115 122.820 -0.063 0.000 2.449 163 A HA 0.610 4.981 4.320 0.085 0.000 0.302 163 A C 0.186 177.866 177.584 0.160 0.000 1.048 163 A CA -0.540 51.538 52.037 0.068 0.000 0.708 163 A CB 0.933 20.015 19.000 0.136 0.000 1.274 163 A HN 0.685 nan 8.150 nan 0.000 0.410 164 T N 0.476 115.073 114.554 0.071 0.000 2.856 164 T HA 0.351 4.752 4.350 0.085 0.000 0.306 164 T C -1.822 172.845 174.700 -0.055 0.000 1.062 164 T CA -0.836 61.283 62.100 0.032 0.000 1.083 164 T CB 0.440 69.294 68.868 -0.024 0.000 0.984 164 T HN 0.280 nan 8.240 nan 0.000 0.542 165 P HA -0.144 nan 4.420 nan 0.000 0.216 165 P C 1.973 179.099 177.300 -0.289 0.000 1.153 165 P CA 1.251 63.965 63.100 -0.643 0.000 0.858 165 P CB -0.084 31.202 31.700 -0.691 0.000 0.789 166 S N -0.923 114.672 115.700 -0.175 0.000 2.356 166 S HA -0.231 4.290 4.470 0.085 0.000 0.223 166 S C 2.309 176.863 174.600 -0.076 0.000 1.032 166 S CA 1.892 60.026 58.200 -0.111 0.000 1.005 166 S CB -0.815 62.335 63.200 -0.083 0.000 0.867 166 S HN 0.002 nan 8.310 nan 0.000 0.449 167 R N 0.873 121.342 120.500 -0.053 0.000 2.073 167 R HA 0.264 4.656 4.340 0.085 0.000 0.234 167 R C 2.666 178.959 176.300 -0.013 0.000 1.134 167 R CA 2.005 58.088 56.100 -0.028 0.000 0.952 167 R CB -1.825 28.469 30.300 -0.011 0.000 0.850 167 R HN 0.707 nan 8.270 nan 0.000 0.433 168 A N 0.740 123.572 122.820 0.021 0.000 1.933 168 A HA 0.220 4.592 4.320 0.085 0.000 0.218 168 A C 2.809 180.404 177.584 0.019 0.000 1.175 168 A CA 2.054 54.136 52.037 0.076 0.000 0.628 168 A CB -0.828 18.323 19.000 0.252 0.000 0.814 168 A HN 0.955 nan 8.150 nan 0.000 0.444 169 A N -0.699 122.103 122.820 -0.031 0.000 1.855 169 A HA -0.047 4.324 4.320 0.085 0.000 0.215 169 A C 2.456 180.008 177.584 -0.053 0.000 1.191 169 A CA 1.991 54.001 52.037 -0.045 0.000 0.613 169 A CB -0.995 17.960 19.000 -0.076 0.000 0.829 169 A HN 0.437 nan 8.150 nan 0.000 0.442 170 S N -0.385 115.279 115.700 -0.060 0.000 2.370 170 S HA -0.170 4.351 4.470 0.085 0.000 0.226 170 S C 2.357 176.896 174.600 -0.101 0.000 1.033 170 S CA 1.624 59.782 58.200 -0.071 0.000 1.011 170 S CB -0.382 62.781 63.200 -0.062 0.000 0.852 170 S HN 0.681 nan 8.310 nan 0.000 0.457 171 S N 0.915 116.560 115.700 -0.092 0.000 2.368 171 S HA -0.043 4.478 4.470 0.085 0.000 0.224 171 S C 1.967 176.479 174.600 -0.146 0.000 1.029 171 S CA 1.114 59.236 58.200 -0.130 0.000 0.988 171 S CB -0.365 62.786 63.200 -0.080 0.000 0.838 171 S HN 0.433 nan 8.310 nan 0.000 0.462 172 M N 1.324 120.873 119.600 -0.085 0.000 2.117 172 M HA -0.108 4.423 4.480 0.085 0.000 0.262 172 M C 1.739 177.985 176.300 -0.089 0.000 1.065 172 M CA 1.871 57.130 55.300 -0.069 0.000 1.114 172 M CB -1.025 31.563 32.600 -0.020 0.000 1.361 172 M HN 0.386 nan 8.290 nan 0.000 0.408 173 E N -0.296 119.850 120.200 -0.089 0.000 2.077 173 E HA -0.238 4.163 4.350 0.085 0.000 0.193 173 E C 2.133 178.652 176.600 -0.136 0.000 0.989 173 E CA 1.547 57.898 56.400 -0.083 0.000 0.800 173 E CB -0.287 29.374 29.700 -0.066 0.000 0.746 173 E HN 0.525 nan 8.360 nan 0.000 0.452 174 R N 0.623 120.979 120.500 -0.241 0.000 2.073 174 R HA -0.122 4.269 4.340 0.085 0.000 0.234 174 R C 2.244 178.217 176.300 -0.545 0.000 1.134 174 R CA 1.756 57.577 56.100 -0.465 0.000 0.952 174 R CB -0.139 29.785 30.300 -0.628 0.000 0.850 174 R HN -0.010 nan 8.270 nan 0.000 0.433 175 S N 0.337 115.808 115.700 -0.380 0.000 2.399 175 S HA -0.104 4.417 4.470 0.085 0.000 0.231 175 S C 1.819 176.414 174.600 -0.008 0.000 1.022 175 S CA 1.319 59.408 58.200 -0.185 0.000 0.983 175 S CB -0.049 63.075 63.200 -0.126 0.000 0.803 175 S HN 0.311 nan 8.310 nan 0.000 0.480 176 M N 1.010 120.601 119.600 -0.016 0.000 2.200 176 M HA 0.068 4.599 4.480 0.085 0.000 0.265 176 M C 2.001 178.371 176.300 0.117 0.000 1.066 176 M CA 1.146 56.485 55.300 0.065 0.000 1.127 176 M CB -1.173 31.454 32.600 0.046 0.000 1.379 176 M HN 0.244 nan 8.290 nan 0.000 0.420 177 R N -0.828 119.720 120.500 0.080 0.000 2.091 177 R HA -0.192 4.199 4.340 0.085 0.000 0.238 177 R C 2.077 178.584 176.300 0.346 0.000 1.136 177 R CA 1.515 57.714 56.100 0.165 0.000 0.959 177 R CB -0.318 30.054 30.300 0.121 0.000 0.856 177 R HN 0.374 nan 8.270 nan 0.000 0.437 178 W N 0.426 121.789 121.300 0.106 0.000 2.425 178 W HA 0.046 4.757 4.660 0.085 0.000 0.277 178 W C 2.349 178.963 176.519 0.158 0.000 1.231 178 W CA 0.459 57.892 57.345 0.146 0.000 1.248 178 W CB -0.836 28.724 29.460 0.168 0.000 1.117 178 W HN 0.189 nan 8.180 nan 0.000 0.568 179 A N 0.350 123.387 122.820 0.362 0.000 1.902 179 A HA -0.216 4.155 4.320 0.085 0.000 0.217 179 A C 2.047 179.859 177.584 0.379 0.000 1.181 179 A CA 2.233 54.472 52.037 0.338 0.000 0.623 179 A CB -0.650 18.519 19.000 0.282 0.000 0.818 179 A HN 0.121 nan 8.150 nan 0.000 0.443 180 K N 0.159 120.728 120.400 0.281 0.000 2.057 180 K HA -0.078 4.293 4.320 0.085 0.000 0.207 180 K C 2.067 178.766 176.600 0.165 0.000 1.049 180 K CA 1.687 58.087 56.287 0.187 0.000 0.931 180 K CB -0.339 32.246 32.500 0.143 0.000 0.714 180 K HN 0.440 nan 8.250 nan 0.000 0.440 181 R N -0.178 120.437 120.500 0.192 0.000 2.096 181 R HA -0.027 4.364 4.340 0.085 0.000 0.235 181 R C 2.376 178.757 176.300 0.135 0.000 1.127 181 R CA 1.547 57.732 56.100 0.141 0.000 0.968 181 R CB -0.255 30.125 30.300 0.133 0.000 0.861 181 R HN 0.153 nan 8.270 nan 0.000 0.440 182 S N 0.472 116.286 115.700 0.190 0.000 2.356 182 S HA -0.168 4.354 4.470 0.085 0.000 0.223 182 S C 1.800 176.519 174.600 0.198 0.000 1.032 182 S CA 1.412 59.730 58.200 0.197 0.000 1.005 182 S CB -0.193 63.154 63.200 0.247 0.000 0.867 182 S HN 0.240 nan 8.310 nan 0.000 0.449 183 R N 1.820 122.429 120.500 0.181 0.000 2.083 183 R HA -0.118 4.273 4.340 0.085 0.000 0.237 183 R C 1.469 177.829 176.300 0.101 0.000 1.137 183 R CA 2.001 58.138 56.100 0.063 0.000 0.951 183 R CB -0.679 29.556 30.300 -0.108 0.000 0.851 183 R HN 0.214 nan 8.270 nan 0.000 0.434 184 D N -0.007 120.445 120.400 0.086 0.000 2.144 184 D HA -0.071 4.620 4.640 0.085 0.000 0.200 184 D C 1.745 178.090 176.300 0.076 0.000 0.978 184 D CA 1.607 55.647 54.000 0.067 0.000 0.833 184 D CB -0.428 40.402 40.800 0.051 0.000 0.961 184 D HN 0.405 nan 8.370 nan 0.000 0.470 185 A N 0.521 123.395 122.820 0.090 0.000 1.858 185 A HA -0.187 4.184 4.320 0.085 0.000 0.216 185 A C 2.151 179.790 177.584 0.093 0.000 1.190 185 A CA 1.187 53.266 52.037 0.069 0.000 0.617 185 A CB -1.108 17.930 19.000 0.062 0.000 0.827 185 A HN 0.264 nan 8.150 nan 0.000 0.443 186 F N 1.217 121.166 119.950 -0.002 0.000 2.102 186 F HA -0.188 4.390 4.527 0.084 0.000 0.298 186 F C 1.679 177.460 175.800 -0.031 0.000 1.105 186 F CA 2.187 60.182 58.000 -0.008 0.000 1.239 186 F CB -0.167 38.850 39.000 0.028 0.000 0.991 186 F HN 0.235 nan 8.300 nan 0.000 0.474 187 D N -0.344 120.182 120.400 0.209 0.000 2.219 187 D HA -0.129 4.562 4.640 0.085 0.000 0.205 187 D C 2.444 178.725 176.300 -0.031 0.000 0.970 187 D CA 1.403 55.452 54.000 0.082 0.000 0.851 187 D CB -0.443 40.415 40.800 0.098 0.000 0.943 187 D HN 0.425 nan 8.370 nan 0.000 0.488 188 S N -0.468 115.210 115.700 -0.036 0.000 2.522 188 S HA -0.046 4.475 4.470 0.085 0.000 0.227 188 S C 1.175 175.707 174.600 -0.114 0.000 0.986 188 S CA -0.050 58.114 58.200 -0.059 0.000 0.929 188 S CB 0.114 63.291 63.200 -0.038 0.000 0.769 188 S HN 0.015 nan 8.310 nan 0.000 0.529 189 R N 1.002 121.390 120.500 -0.188 0.000 2.278 189 R HA 0.465 4.856 4.340 0.085 0.000 0.322 189 R C 1.328 177.461 176.300 -0.277 0.000 1.058 189 R CA 0.281 56.216 56.100 -0.275 0.000 0.991 189 R CB 0.377 30.427 30.300 -0.417 0.000 1.140 189 R HN 0.306 nan 8.270 nan 0.000 0.518 190 K N 2.214 122.504 120.400 -0.183 0.000 2.063 190 K HA -0.192 4.179 4.320 0.085 0.000 0.208 190 K C 1.968 178.484 176.600 -0.141 0.000 1.048 190 K CA 2.071 58.276 56.287 -0.137 0.000 0.928 190 K CB -0.998 31.453 32.500 -0.082 0.000 0.713 190 K HN 0.739 nan 8.250 nan 0.000 0.442 191 E N 0.638 120.759 120.200 -0.132 0.000 2.110 191 E HA -0.261 4.141 4.350 0.085 0.000 0.193 191 E C 2.064 178.604 176.600 -0.101 0.000 0.988 191 E CA 1.643 58.000 56.400 -0.073 0.000 0.804 191 E CB -0.601 29.102 29.700 0.005 0.000 0.745 191 E HN 0.842 nan 8.360 nan 0.000 0.458 192 Q N -0.765 118.896 119.800 -0.232 0.000 2.016 192 Q HA -0.002 4.389 4.340 0.085 0.000 0.200 192 Q C 2.547 178.224 176.000 -0.538 0.000 0.978 192 Q CA 1.468 57.065 55.803 -0.343 0.000 0.833 192 Q CB -0.307 28.125 28.738 -0.511 0.000 0.895 192 Q HN 0.548 nan 8.270 nan 0.000 0.427 193 A N 0.805 123.267 122.820 -0.597 0.000 1.940 193 A HA -0.244 4.127 4.320 0.085 0.000 0.219 193 A C 1.740 179.278 177.584 -0.076 0.000 1.176 193 A CA 1.857 53.670 52.037 -0.373 0.000 0.631 193 A CB -0.525 18.354 19.000 -0.202 0.000 0.814 193 A HN 0.541 nan 8.150 nan 0.000 0.446 194 E N -0.878 119.280 120.200 -0.069 0.000 2.285 194 E HA -0.043 4.358 4.350 0.085 0.000 0.194 194 E C 1.011 177.632 176.600 0.036 0.000 0.997 194 E CA 0.749 57.150 56.400 0.001 0.000 0.845 194 E CB 0.024 29.717 29.700 -0.012 0.000 0.782 194 E HN 0.609 nan 8.360 nan 0.000 0.491 195 N N -0.666 118.052 118.700 0.029 0.000 2.257 195 N HA 0.140 4.931 4.740 0.085 0.000 0.200 195 N C -0.116 175.463 175.510 0.115 0.000 1.163 195 N CA 0.133 53.220 53.050 0.062 0.000 0.891 195 N CB 1.345 39.855 38.487 0.037 0.000 1.067 195 N HN -0.052 nan 8.380 nan 0.000 0.497 196 A N 0.489 123.401 122.820 0.154 0.000 2.344 196 A HA 0.879 5.250 4.320 0.085 0.000 0.307 196 A C -0.829 176.988 177.584 0.387 0.000 1.151 196 A CA -0.479 51.713 52.037 0.259 0.000 0.842 196 A CB 1.408 20.578 19.000 0.282 0.000 1.350 196 A HN 0.087 nan 8.150 nan 0.000 0.459 197 A N -0.532 122.455 122.820 0.278 0.000 2.354 197 A HA 0.742 5.113 4.320 0.085 0.000 0.321 197 A C -1.280 176.223 177.584 -0.134 0.000 1.125 197 A CA -0.449 51.609 52.037 0.034 0.000 0.799 197 A CB 1.179 20.056 19.000 -0.204 0.000 1.293 197 A HN 1.490 nan 8.150 nan 0.000 0.452 198 L N 1.356 122.349 121.223 -0.384 0.000 2.356 198 L HA 0.756 5.147 4.340 0.085 0.000 0.277 198 L C -1.821 175.094 176.870 0.075 0.000 0.996 198 L CA -0.275 54.317 54.840 -0.414 0.000 0.822 198 L CB 1.035 42.480 42.059 -1.025 0.000 1.256 198 L HN 0.522 nan 8.230 nan 0.000 0.413 199 F N 2.695 122.490 119.950 -0.259 0.000 2.443 199 F HA 0.745 5.324 4.527 0.087 0.000 0.335 199 F C 0.982 176.419 175.800 -0.606 0.000 1.104 199 F CA -1.107 56.683 58.000 -0.349 0.000 1.013 199 F CB 1.795 40.664 39.000 -0.218 0.000 1.136 199 F HN 0.557 nan 8.300 nan 0.000 0.470 200 G N 2.620 110.800 108.800 -1.032 0.000 2.451 200 G HA2 0.637 4.648 3.960 0.085 0.000 0.303 200 G HA3 0.637 4.648 3.960 0.085 0.000 0.303 200 G C -0.986 173.607 174.900 -0.513 0.000 1.166 200 G CA -0.593 43.707 45.100 -1.334 0.000 0.884 200 G HN 0.526 nan 8.290 nan 0.000 0.514 201 I N 0.698 121.068 120.570 -0.333 0.000 2.410 201 I HA 0.217 4.439 4.170 0.085 0.000 0.286 201 I C 0.188 176.234 176.117 -0.118 0.000 1.009 201 I CA -0.516 60.678 61.300 -0.177 0.000 1.111 201 I CB 1.957 39.867 38.000 -0.151 0.000 1.262 201 I HN 0.417 nan 8.210 nan 0.000 0.443 202 Q N 5.892 125.642 119.800 -0.083 0.000 2.313 202 Q HA 0.200 4.591 4.340 0.085 0.000 0.266 202 Q C -0.811 175.153 176.000 -0.060 0.000 0.989 202 Q CA -0.083 55.689 55.803 -0.051 0.000 0.890 202 Q CB 1.054 29.767 28.738 -0.041 0.000 1.200 202 Q HN 0.521 nan 8.270 nan 0.000 0.396 203 Q N 1.129 120.906 119.800 -0.038 0.000 2.962 203 Q HA 0.554 4.946 4.340 0.085 0.000 0.282 203 Q C 0.127 176.136 176.000 0.015 0.000 1.058 203 Q CA 0.029 55.815 55.803 -0.028 0.000 0.854 203 Q CB 1.707 30.419 28.738 -0.044 0.000 1.441 203 Q HN 0.961 nan 8.270 nan 0.000 0.497 204 G N -0.328 108.499 108.800 0.045 0.000 2.183 204 G HA2 -0.197 3.814 3.960 0.085 0.000 0.168 204 G HA3 -0.197 3.814 3.960 0.085 0.000 0.168 204 G C 0.342 175.347 174.900 0.175 0.000 1.008 204 G CA 0.989 46.157 45.100 0.114 0.000 0.677 204 G HN 0.863 nan 8.290 nan 0.000 0.498 205 S N -2.210 113.550 115.700 0.100 0.000 3.949 205 S HA -0.345 4.176 4.470 0.085 0.000 0.626 205 S C 1.720 176.285 174.600 -0.059 0.000 2.168 205 S CA 3.349 61.584 58.200 0.058 0.000 4.124 205 S CB -1.251 62.051 63.200 0.169 0.000 0.220 205 S HN 2.005 nan 8.310 nan 0.000 0.750 206 V N -0.331 119.377 119.914 -0.343 0.000 3.444 206 V HA 0.567 4.738 4.120 0.085 0.000 0.308 206 V C 0.219 176.146 176.094 -0.279 0.000 1.371 206 V CA 0.189 62.304 62.300 -0.307 0.000 1.141 206 V CB -0.706 30.923 31.823 -0.325 0.000 1.037 206 V HN 0.470 nan 8.190 nan 0.000 0.433 207 F N 1.190 121.240 119.950 0.167 0.000 2.405 207 F HA 0.498 5.076 4.527 0.086 0.000 0.355 207 F C 1.565 177.358 175.800 -0.011 0.000 1.121 207 F CA -0.836 57.203 58.000 0.064 0.000 1.112 207 F CB 1.498 40.509 39.000 0.019 0.000 1.126 207 F HN 0.085 nan 8.300 nan 0.000 0.481 208 E N 2.708 122.810 120.200 -0.163 0.000 2.058 208 E HA -0.274 4.127 4.350 0.085 0.000 0.194 208 E C 1.847 178.343 176.600 -0.173 0.000 0.997 208 E CA 1.909 57.977 56.400 -0.553 0.000 0.801 208 E CB 0.086 29.133 29.700 -1.088 0.000 0.746 208 E HN 0.746 nan 8.360 nan 0.000 0.450 209 N N 0.980 119.629 118.700 -0.086 0.000 2.223 209 N HA -0.197 4.594 4.740 0.085 0.000 0.185 209 N C 1.999 177.509 175.510 -0.001 0.000 1.016 209 N CA 1.267 54.289 53.050 -0.047 0.000 0.863 209 N CB -0.696 37.764 38.487 -0.045 0.000 0.983 209 N HN 0.311 nan 8.380 nan 0.000 0.429 210 L N -0.276 120.978 121.223 0.052 0.000 2.109 210 L HA 0.086 4.477 4.340 0.085 0.000 0.207 210 L C 2.709 179.619 176.870 0.067 0.000 1.086 210 L CA 0.598 55.477 54.840 0.065 0.000 0.760 210 L CB -0.279 41.852 42.059 0.121 0.000 0.910 210 L HN 0.063 nan 8.230 nan 0.000 0.437 211 R N 0.173 120.733 120.500 0.100 0.000 2.096 211 R HA -0.191 4.201 4.340 0.085 0.000 0.235 211 R C 2.192 178.523 176.300 0.052 0.000 1.127 211 R CA 1.296 57.454 56.100 0.097 0.000 0.968 211 R CB -0.414 30.007 30.300 0.201 0.000 0.861 211 R HN 0.323 nan 8.270 nan 0.000 0.440 212 Q N 1.254 121.072 119.800 0.030 0.000 2.050 212 Q HA -0.150 4.241 4.340 0.085 0.000 0.202 212 Q C 1.988 177.990 176.000 0.002 0.000 0.980 212 Q CA 1.758 57.564 55.803 0.005 0.000 0.840 212 Q CB -0.113 28.615 28.738 -0.017 0.000 0.898 212 Q HN 0.362 nan 8.270 nan 0.000 0.424 213 Q N -0.736 119.067 119.800 0.004 0.000 2.096 213 Q HA -0.181 4.210 4.340 0.085 0.000 0.204 213 Q C 2.227 178.236 176.000 0.014 0.000 0.982 213 Q CA 1.586 57.393 55.803 0.005 0.000 0.850 213 Q CB -0.331 28.408 28.738 0.002 0.000 0.901 213 Q HN 0.366 nan 8.270 nan 0.000 0.422 214 S N 0.015 115.725 115.700 0.017 0.000 2.355 214 S HA -0.136 4.385 4.470 0.085 0.000 0.222 214 S C 2.018 176.632 174.600 0.025 0.000 1.031 214 S CA 1.002 59.214 58.200 0.021 0.000 0.993 214 S CB -0.225 62.984 63.200 0.015 0.000 0.859 214 S HN 0.459 nan 8.310 nan 0.000 0.453 215 A N 1.638 124.460 122.820 0.003 0.000 1.883 215 A HA -0.163 4.209 4.320 0.085 0.000 0.217 215 A C 1.887 179.462 177.584 -0.015 0.000 1.186 215 A CA 2.119 54.139 52.037 -0.029 0.000 0.624 215 A CB -1.072 17.887 19.000 -0.068 0.000 0.822 215 A HN 0.566 nan 8.150 nan 0.000 0.444 216 D N -0.013 120.386 120.400 -0.002 0.000 2.097 216 D HA -0.070 4.621 4.640 0.085 0.000 0.195 216 D C 2.261 178.588 176.300 0.044 0.000 0.989 216 D CA 1.637 55.643 54.000 0.010 0.000 0.827 216 D CB -0.535 40.269 40.800 0.007 0.000 0.966 216 D HN 0.434 nan 8.370 nan 0.000 0.456 217 A N 0.653 123.508 122.820 0.058 0.000 1.902 217 A HA -0.123 4.248 4.320 0.085 0.000 0.217 217 A C 2.417 180.096 177.584 0.159 0.000 1.181 217 A CA 0.973 53.063 52.037 0.089 0.000 0.623 217 A CB -0.792 18.255 19.000 0.078 0.000 0.818 217 A HN 0.209 nan 8.150 nan 0.000 0.443 218 L N -0.918 120.427 121.223 0.202 0.000 2.093 218 L HA -0.164 4.227 4.340 0.085 0.000 0.208 218 L C 3.056 180.209 176.870 0.472 0.000 1.085 218 L CA 0.996 56.081 54.840 0.408 0.000 0.755 218 L CB -0.525 41.765 42.059 0.385 0.000 0.904 218 L HN 0.439 nan 8.230 nan 0.000 0.435 219 A N 0.182 123.147 122.820 0.242 0.000 1.969 219 A HA -0.181 4.190 4.320 0.085 0.000 0.218 219 A C 2.402 180.063 177.584 0.128 0.000 1.169 219 A CA 1.759 53.895 52.037 0.164 0.000 0.635 219 A CB -0.688 18.310 19.000 -0.004 0.000 0.810 219 A HN 0.441 nan 8.150 nan 0.000 0.445 220 E N 0.162 120.422 120.200 0.099 0.000 2.106 220 E HA -0.095 4.306 4.350 0.085 0.000 0.192 220 E C 1.798 178.422 176.600 0.040 0.000 0.984 220 E CA 1.395 57.831 56.400 0.060 0.000 0.806 220 E CB -0.770 28.961 29.700 0.052 0.000 0.750 220 E HN 0.719 nan 8.360 nan 0.000 0.458 221 I N -0.595 120.010 120.570 0.059 0.000 2.286 221 I HA 0.227 4.448 4.170 0.085 0.000 0.245 221 I C 1.483 177.471 176.117 -0.215 0.000 1.104 221 I CA 1.008 62.270 61.300 -0.064 0.000 1.397 221 I CB -0.150 37.833 38.000 -0.029 0.000 1.072 221 I HN 0.491 nan 8.210 nan 0.000 0.417 222 G N 0.969 109.681 108.800 -0.146 0.000 3.307 222 G HA2 -0.174 3.838 3.960 0.085 0.000 0.686 222 G HA3 -0.174 3.838 3.960 0.085 0.000 0.686 222 G C -0.823 173.747 174.900 -0.550 0.000 0.983 222 G CA -0.823 44.194 45.100 -0.138 0.000 0.804 222 G HN 0.068 nan 8.290 nan 0.000 0.531 223 F N 0.428 120.297 119.950 -0.135 0.000 2.650 223 F HA 0.552 5.130 4.527 0.085 0.000 0.320 223 F C 1.002 176.538 175.800 -0.439 0.000 1.091 223 F CA -0.970 56.786 58.000 -0.406 0.000 0.962 223 F CB 1.583 40.149 39.000 -0.723 0.000 1.363 223 F HN 0.341 nan 8.300 nan 0.000 0.482 224 D N 0.223 120.435 120.400 -0.312 0.000 2.323 224 D HA 0.223 4.914 4.640 0.085 0.000 0.209 224 D C 0.591 176.492 176.300 -0.664 0.000 0.973 224 D CA 0.794 54.500 54.000 -0.490 0.000 0.874 224 D CB 0.567 40.837 40.800 -0.883 0.000 0.930 224 D HN 0.600 nan 8.370 nan 0.000 0.521 225 G N -0.668 107.455 108.800 -1.129 0.000 2.623 225 G HA2 0.470 4.481 3.960 0.085 0.000 0.290 225 G HA3 0.470 4.481 3.960 0.085 0.000 0.290 225 G C -2.093 171.923 174.900 -1.473 0.000 1.437 225 G CA -0.736 43.362 45.100 -1.670 0.000 0.798 225 G HN -0.059 nan 8.290 nan 0.000 0.488 226 Y N -0.059 119.880 120.300 -0.603 0.000 2.346 226 Y HA 0.666 5.268 4.550 0.085 0.000 0.332 226 Y C 0.503 176.326 175.900 -0.128 0.000 0.985 226 Y CA -0.599 57.341 58.100 -0.266 0.000 1.112 226 Y CB 2.334 40.709 38.460 -0.142 0.000 1.170 226 Y HN 0.825 nan 8.280 nan 0.000 0.447 227 A N 2.397 125.220 122.820 0.006 0.000 2.303 227 A HA 0.755 5.126 4.320 0.085 0.000 0.317 227 A C -0.923 176.590 177.584 -0.118 0.000 1.149 227 A CA -0.705 51.298 52.037 -0.057 0.000 0.822 227 A CB 0.723 19.632 19.000 -0.152 0.000 1.131 227 A HN 0.528 nan 8.150 nan 0.000 0.493 228 V N 2.641 122.454 119.914 -0.168 0.000 2.348 228 V HA 0.510 4.681 4.120 0.085 0.000 0.270 228 V C 1.034 177.000 176.094 -0.213 0.000 1.037 228 V CA 0.218 62.422 62.300 -0.160 0.000 0.872 228 V CB 0.572 32.311 31.823 -0.140 0.000 1.002 228 V HN 1.089 nan 8.190 nan 0.000 0.464 229 G N 2.664 111.352 108.800 -0.187 0.000 2.511 229 G HA2 0.553 4.565 3.960 0.085 0.000 0.316 229 G HA3 0.553 4.565 3.960 0.085 0.000 0.316 229 G C 0.897 175.696 174.900 -0.169 0.000 1.210 229 G CA -0.005 44.968 45.100 -0.212 0.000 0.969 229 G HN 1.513 nan 8.290 nan 0.000 0.492 230 G N -1.812 106.877 108.800 -0.185 0.000 2.162 230 G HA2 -0.226 3.786 3.960 0.085 0.000 0.260 230 G HA3 -0.226 3.786 3.960 0.085 0.000 0.260 230 G C 0.297 175.115 174.900 -0.138 0.000 0.976 230 G CA 0.730 45.753 45.100 -0.128 0.000 0.655 230 G HN 0.601 nan 8.290 nan 0.000 0.533 231 L N -0.807 120.311 121.223 -0.176 0.000 2.298 231 L HA 0.775 5.166 4.340 0.085 0.000 0.268 231 L C 1.282 178.045 176.870 -0.178 0.000 1.010 231 L CA -0.219 54.511 54.840 -0.183 0.000 0.812 231 L CB 1.345 43.311 42.059 -0.155 0.000 1.331 231 L HN 1.341 nan 8.230 nan 0.000 0.450 236 G N 1.756 110.457 108.800 -0.164 0.000 2.570 236 G HA2 -0.245 3.767 3.960 0.085 0.000 0.686 236 G HA3 -0.245 3.767 3.960 0.085 0.000 0.686 236 G C 0.063 174.838 174.900 -0.208 0.000 1.257 236 G CA 0.143 45.159 45.100 -0.139 0.000 0.846 236 G HN 0.263 nan 8.290 nan 0.000 0.627 237 Q N -0.281 119.366 119.800 -0.254 0.000 2.084 237 Q HA -0.094 4.297 4.340 0.085 0.000 0.202 237 Q C 2.576 178.266 176.000 -0.516 0.000 0.978 237 Q CA 2.949 58.462 55.803 -0.484 0.000 0.844 237 Q CB -0.442 27.964 28.738 -0.553 0.000 0.898 237 Q HN 1.050 nan 8.270 nan 0.000 0.426 238 D N 0.627 120.859 120.400 -0.281 0.000 2.104 238 D HA -0.252 4.439 4.640 0.085 0.000 0.194 238 D C 1.664 177.914 176.300 -0.083 0.000 0.994 238 D CA 1.550 55.470 54.000 -0.134 0.000 0.830 238 D CB -0.576 40.187 40.800 -0.062 0.000 0.959 238 D HN 0.578 nan 8.370 nan 0.000 0.452 239 E N -0.970 119.163 120.200 -0.111 0.000 2.072 239 E HA -0.113 4.288 4.350 0.085 0.000 0.191 239 E C 2.171 178.697 176.600 -0.123 0.000 0.985 239 E CA 1.149 57.493 56.400 -0.094 0.000 0.801 239 E CB -0.237 29.403 29.700 -0.100 0.000 0.750 239 E HN 0.593 nan 8.360 nan 0.000 0.452 240 M N -0.438 119.061 119.600 -0.168 0.000 2.080 240 M HA -0.159 4.372 4.480 0.085 0.000 0.260 240 M C 1.337 177.656 176.300 0.033 0.000 1.068 240 M CA 1.484 56.712 55.300 -0.121 0.000 1.109 240 M CB -0.103 32.413 32.600 -0.139 0.000 1.342 240 M HN 0.164 nan 8.290 nan 0.000 0.405 241 F N 0.786 120.678 119.950 -0.096 0.000 2.171 241 F HA -0.144 4.434 4.527 0.084 0.000 0.300 241 F C 3.121 178.838 175.800 -0.138 0.000 1.090 241 F CA 1.765 59.714 58.000 -0.085 0.000 1.293 241 F CB -1.883 37.094 39.000 -0.038 0.000 1.013 241 F HN 0.273 nan 8.300 nan 0.000 0.486 242 R N 0.338 120.863 120.500 0.043 0.000 2.081 242 R HA -0.068 4.323 4.340 0.085 0.000 0.235 242 R C 2.322 178.398 176.300 -0.374 0.000 1.131 242 R CA 1.731 57.790 56.100 -0.068 0.000 0.960 242 R CB -1.720 28.579 30.300 -0.002 0.000 0.856 242 R HN 0.234 nan 8.270 nan 0.000 0.436 243 V N 1.115 120.766 119.914 -0.439 0.000 2.358 243 V HA -0.157 4.014 4.120 0.085 0.000 0.246 243 V C 2.623 178.231 176.094 -0.809 0.000 1.047 243 V CA 1.726 63.504 62.300 -0.870 0.000 1.035 243 V CB -0.458 31.124 31.823 -0.401 0.000 0.658 243 V HN 0.499 nan 8.190 nan 0.000 0.452 244 L N -0.213 120.791 121.223 -0.366 0.000 2.131 244 L HA -0.187 4.205 4.340 0.085 0.000 0.210 244 L C 2.396 179.121 176.870 -0.242 0.000 1.092 244 L CA 1.384 56.082 54.840 -0.236 0.000 0.759 244 L CB -0.798 41.217 42.059 -0.074 0.000 0.903 244 L HN 0.346 nan 8.230 nan 0.000 0.435 245 D N 0.469 120.720 120.400 -0.248 0.000 2.116 245 D HA -0.223 4.468 4.640 0.085 0.000 0.193 245 D C 1.880 178.144 176.300 -0.061 0.000 0.998 245 D CA 1.816 55.740 54.000 -0.127 0.000 0.836 245 D CB -0.169 40.592 40.800 -0.064 0.000 0.951 245 D HN 0.496 nan 8.370 nan 0.000 0.449 246 F N -0.658 119.288 119.950 -0.008 0.000 2.656 246 F HA 0.358 4.936 4.527 0.086 0.000 0.291 246 F C 2.140 177.919 175.800 -0.035 0.000 1.122 246 F CA -0.101 57.889 58.000 -0.016 0.000 1.427 246 F CB -0.491 38.505 39.000 -0.007 0.000 1.125 246 F HN -0.250 nan 8.300 nan 0.000 0.583 247 S N 0.945 116.635 115.700 -0.017 0.000 2.388 247 S HA -0.026 4.495 4.470 0.085 0.000 0.223 247 S C 2.139 176.699 174.600 -0.067 0.000 1.034 247 S CA 1.062 59.282 58.200 0.034 0.000 0.963 247 S CB -0.395 62.763 63.200 -0.070 0.000 0.827 247 S HN 0.247 nan 8.310 nan 0.000 0.481 248 V N 2.728 122.570 119.914 -0.121 0.000 2.358 248 V HA -0.055 4.116 4.120 0.085 0.000 0.246 248 V C -0.982 174.997 176.094 -0.192 0.000 1.047 248 V CA 1.426 63.603 62.300 -0.205 0.000 1.035 248 V CB -1.867 29.858 31.823 -0.163 0.000 0.658 248 V HN 0.313 nan 8.190 nan 0.000 0.452 249 P HA -0.100 nan 4.420 nan 0.000 0.225 249 P C 1.693 178.957 177.300 -0.059 0.000 1.148 249 P CA 1.320 64.394 63.100 -0.043 0.000 0.779 249 P CB -0.144 31.560 31.700 0.006 0.000 0.780 250 M N -1.939 117.618 119.600 -0.071 0.000 2.394 250 M HA -0.012 4.519 4.480 0.085 0.000 0.264 250 M C 0.770 176.980 176.300 -0.150 0.000 1.073 250 M CA 0.828 56.083 55.300 -0.075 0.000 1.111 250 M CB -0.443 32.134 32.600 -0.038 0.000 1.401 250 M HN -0.096 nan 8.290 nan 0.000 0.448 251 L N 0.672 121.750 121.223 -0.241 0.000 2.418 251 L HA 0.278 4.670 4.340 0.085 0.000 0.265 251 L C -2.070 174.637 176.870 -0.271 0.000 1.143 251 L CA -2.197 52.417 54.840 -0.376 0.000 0.809 251 L CB -0.205 41.546 42.059 -0.514 0.000 1.124 251 L HN -0.240 nan 8.230 nan 0.000 0.456 252 P HA -0.052 nan 4.420 nan 0.000 0.261 252 P C -0.096 177.288 177.300 0.140 0.000 1.183 252 P CA 0.251 63.287 63.100 -0.107 0.000 0.761 252 P CB 0.547 32.154 31.700 -0.154 0.000 0.785 253 D N 2.567 123.048 120.400 0.134 0.000 2.178 253 D HA -0.184 4.507 4.640 0.085 0.000 0.202 253 D C 1.086 177.486 176.300 0.168 0.000 0.974 253 D CA 1.185 55.300 54.000 0.190 0.000 0.841 253 D CB -0.047 40.818 40.800 0.109 0.000 0.953 253 D HN 0.387 nan 8.370 nan 0.000 0.478 254 D N -0.836 119.661 120.400 0.161 0.000 2.328 254 D HA -0.031 4.660 4.640 0.085 0.000 0.226 254 D C -0.049 176.456 176.300 0.341 0.000 1.066 254 D CA 0.214 54.326 54.000 0.188 0.000 0.861 254 D CB 0.069 40.946 40.800 0.129 0.000 0.912 254 D HN 0.018 nan 8.370 nan 0.000 0.521 255 K N 0.692 121.263 120.400 0.284 0.000 2.340 255 K HA 0.483 4.855 4.320 0.085 0.000 0.244 255 K C -2.796 173.653 176.600 -0.252 0.000 0.973 255 K CA -2.415 53.983 56.287 0.186 0.000 0.828 255 K CB 1.422 34.081 32.500 0.264 0.000 1.226 255 K HN -0.119 nan 8.250 nan 0.000 0.437 256 P HA 0.072 nan 4.420 nan 0.000 0.269 256 P C -0.815 176.302 177.300 -0.305 0.000 1.209 256 P CA 0.177 62.775 63.100 -0.836 0.000 0.776 256 P CB 0.324 31.618 31.700 -0.678 0.000 0.876 257 H N 1.762 120.741 119.070 -0.153 0.000 2.587 257 H HA 0.294 4.901 4.556 0.085 0.000 0.325 257 H C -0.920 174.397 175.328 -0.019 0.000 1.012 257 H CA -0.378 55.634 56.048 -0.060 0.000 1.213 257 H CB 0.297 30.032 29.762 -0.045 0.000 1.431 257 H HN 0.365 nan 8.280 nan 0.000 0.492 258 Y N 4.322 124.615 120.300 -0.011 0.000 2.334 258 Y HA 0.330 4.932 4.550 0.086 0.000 0.336 258 Y C -1.354 174.467 175.900 -0.131 0.000 0.960 258 Y CA -1.673 56.379 58.100 -0.082 0.000 1.164 258 Y CB 0.743 39.252 38.460 0.082 0.000 1.155 258 Y HN 0.497 nan 8.280 nan 0.000 0.478 259 L N 7.699 128.830 121.223 -0.153 0.000 2.261 259 L HA 0.451 4.842 4.340 0.085 0.000 0.289 259 L C -0.675 176.010 176.870 -0.308 0.000 1.059 259 L CA -0.188 54.507 54.840 -0.242 0.000 0.816 259 L CB 0.284 42.270 42.059 -0.121 0.000 1.191 259 L HN 0.697 nan 8.230 nan 0.000 0.431 260 M N 4.970 124.248 119.600 -0.536 0.000 2.217 260 M HA 0.328 4.859 4.480 0.085 0.000 0.354 260 M C 1.285 177.432 176.300 -0.256 0.000 1.225 260 M CA 0.504 55.483 55.300 -0.536 0.000 1.137 260 M CB 0.785 33.008 32.600 -0.629 0.000 1.576 260 M HN 0.869 nan 8.290 nan 0.000 0.461 261 G N 2.222 110.940 108.800 -0.137 0.000 2.147 261 G HA2 -0.166 3.845 3.960 0.085 0.000 0.244 261 G HA3 -0.166 3.845 3.960 0.085 0.000 0.244 261 G C -0.410 174.493 174.900 0.006 0.000 1.005 261 G CA -0.314 44.722 45.100 -0.107 0.000 0.713 261 G HN 0.585 nan 8.290 nan 0.000 0.515 262 V N -0.036 119.946 119.914 0.113 0.000 2.409 262 V HA 0.736 4.907 4.120 0.085 0.000 0.290 262 V C 0.893 177.161 176.094 0.291 0.000 1.017 262 V CA 0.430 62.842 62.300 0.187 0.000 0.841 262 V CB 1.363 33.323 31.823 0.229 0.000 1.003 262 V HN 0.785 nan 8.190 nan 0.000 0.426 263 G N 2.906 111.848 108.800 0.236 0.000 3.581 263 G HA2 0.364 4.375 3.960 0.085 0.000 0.248 263 G HA3 0.364 4.375 3.960 0.085 0.000 0.248 263 G C 0.517 175.575 174.900 0.264 0.000 1.037 263 G CA 0.503 45.788 45.100 0.307 0.000 0.902 263 G HN 0.773 nan 8.290 nan 0.000 0.512 264 K N 1.393 121.907 120.400 0.191 0.000 2.382 264 K HA 0.478 4.849 4.320 0.085 0.000 0.275 264 K C -1.148 175.460 176.600 0.014 0.000 1.009 264 K CA -0.788 55.596 56.287 0.161 0.000 0.970 264 K CB -0.159 32.461 32.500 0.200 0.000 0.934 264 K HN 0.001 nan 8.250 nan 0.000 0.479 265 P HA -0.217 nan 4.420 nan 0.000 0.215 265 P C 0.689 177.885 177.300 -0.174 0.000 1.157 265 P CA 1.529 64.411 63.100 -0.364 0.000 0.874 265 P CB 0.243 31.669 31.700 -0.457 0.000 0.790 266 D N -1.491 118.965 120.400 0.093 0.000 2.224 266 D HA -0.134 4.557 4.640 0.085 0.000 0.205 266 D C 1.341 177.816 176.300 0.291 0.000 0.965 266 D CA 0.948 55.146 54.000 0.331 0.000 0.852 266 D CB -0.533 40.624 40.800 0.595 0.000 0.947 266 D HN -0.015 nan 8.370 nan 0.000 0.494 267 D N -0.347 120.181 120.400 0.212 0.000 2.144 267 D HA -0.075 4.616 4.640 0.085 0.000 0.200 267 D C 2.170 178.608 176.300 0.230 0.000 0.978 267 D CA 0.526 54.693 54.000 0.278 0.000 0.833 267 D CB -0.118 40.788 40.800 0.177 0.000 0.961 267 D HN 0.351 nan 8.370 nan 0.000 0.470 268 I N 0.306 120.845 120.570 -0.053 0.000 2.179 268 I HA -0.229 3.992 4.170 0.085 0.000 0.242 268 I C 2.360 178.384 176.117 -0.155 0.000 1.088 268 I CA 0.606 61.646 61.300 -0.432 0.000 1.357 268 I CB -0.206 37.364 38.000 -0.717 0.000 1.051 268 I HN -0.104 nan 8.210 nan 0.000 0.409 269 V N 1.120 120.989 119.914 -0.076 0.000 2.255 269 V HA -0.264 3.908 4.120 0.085 0.000 0.247 269 V C 2.564 178.748 176.094 0.151 0.000 1.051 269 V CA 2.364 64.704 62.300 0.068 0.000 1.018 269 V CB -1.473 30.322 31.823 -0.046 0.000 0.641 269 V HN 0.595 nan 8.190 nan 0.000 0.445 270 G N -0.925 107.941 108.800 0.110 0.000 2.422 270 G HA2 -0.104 3.908 3.960 0.085 0.000 0.218 270 G HA3 -0.104 3.908 3.960 0.085 0.000 0.218 270 G C 1.705 176.422 174.900 -0.306 0.000 1.140 270 G CA 0.910 45.863 45.100 -0.246 0.000 0.775 270 G HN 0.617 nan 8.290 nan 0.000 0.545 271 A N 0.196 123.052 122.820 0.061 0.000 1.930 271 A HA 0.145 4.516 4.320 0.085 0.000 0.217 271 A C 2.549 180.283 177.584 0.250 0.000 1.175 271 A CA 1.525 53.685 52.037 0.205 0.000 0.627 271 A CB -0.462 18.855 19.000 0.529 0.000 0.815 271 A HN 0.215 nan 8.150 nan 0.000 0.443 272 V N 0.287 120.401 119.914 0.334 0.000 2.343 272 V HA -0.261 3.910 4.120 0.085 0.000 0.247 272 V C 2.283 178.515 176.094 0.230 0.000 1.051 272 V CA 2.201 64.662 62.300 0.267 0.000 1.036 272 V CB -0.823 31.109 31.823 0.181 0.000 0.654 272 V HN 0.639 nan 8.190 nan 0.000 0.451 273 E N -0.252 120.132 120.200 0.306 0.000 2.267 273 E HA -0.191 4.210 4.350 0.085 0.000 0.197 273 E C 1.979 178.633 176.600 0.090 0.000 0.998 273 E CA 0.817 57.377 56.400 0.266 0.000 0.830 273 E CB -0.083 29.661 29.700 0.074 0.000 0.751 273 E HN 0.533 nan 8.360 nan 0.000 0.491 274 R N -1.022 119.496 120.500 0.029 0.000 2.468 274 R HA 0.144 4.535 4.340 0.085 0.000 0.280 274 R C 0.670 176.997 176.300 0.045 0.000 0.963 274 R CA 0.431 56.528 56.100 -0.006 0.000 1.083 274 R CB 1.154 31.399 30.300 -0.093 0.000 1.200 274 R HN 0.180 nan 8.270 nan 0.000 0.541 275 G N 0.856 109.715 108.800 0.098 0.000 2.148 275 G HA2 -0.177 3.834 3.960 0.085 0.000 0.203 275 G HA3 -0.177 3.834 3.960 0.085 0.000 0.203 275 G C 0.008 175.032 174.900 0.206 0.000 0.993 275 G CA -0.640 44.551 45.100 0.152 0.000 0.661 275 G HN 0.084 nan 8.290 nan 0.000 0.518 276 I N 1.340 121.989 120.570 0.131 0.000 2.472 276 I HA 0.327 4.548 4.170 0.085 0.000 0.290 276 I C 0.479 176.598 176.117 0.004 0.000 1.016 276 I CA -0.259 61.066 61.300 0.041 0.000 1.348 276 I CB 1.238 39.188 38.000 -0.084 0.000 1.417 276 I HN 0.022 nan 8.210 nan 0.000 0.521 277 D N 4.708 125.063 120.400 -0.076 0.000 2.423 277 D HA 0.211 4.902 4.640 0.085 0.000 0.212 277 D C 0.253 176.499 176.300 -0.090 0.000 1.060 277 D CA 0.760 54.735 54.000 -0.042 0.000 0.872 277 D CB 1.037 41.791 40.800 -0.076 0.000 1.012 277 D HN 0.404 nan 8.370 nan 0.000 0.503 278 M N 0.131 119.553 119.600 -0.297 0.000 2.433 278 M HA 0.427 4.959 4.480 0.085 0.000 0.290 278 M C -1.548 174.486 176.300 -0.444 0.000 1.173 278 M CA -0.554 54.608 55.300 -0.231 0.000 0.905 278 M CB 3.014 35.487 32.600 -0.212 0.000 1.692 278 M HN -0.307 nan 8.290 nan 0.000 0.462 279 F N 0.023 120.044 119.950 0.118 0.000 2.599 279 F HA 0.555 5.133 4.527 0.084 0.000 0.311 279 F C -0.574 175.167 175.800 -0.099 0.000 1.076 279 F CA -0.768 57.328 58.000 0.159 0.000 0.937 279 F CB 1.882 41.041 39.000 0.265 0.000 1.282 279 F HN 0.610 nan 8.300 nan 0.000 0.460 280 D N -0.201 120.272 120.400 0.123 0.000 2.423 280 D HA 0.654 5.345 4.640 0.085 0.000 0.235 280 D C -0.202 175.946 176.300 -0.254 0.000 1.011 280 D CA -0.566 53.288 54.000 -0.244 0.000 0.963 280 D CB 0.803 41.564 40.800 -0.066 0.000 1.349 280 D HN 0.881 nan 8.370 nan 0.000 0.508 292 Q N 0.424 120.133 119.800 -0.152 0.000 2.295 292 Q HA 0.825 5.217 4.340 0.085 0.000 0.259 292 Q C -0.017 175.778 176.000 -0.342 0.000 0.976 292 Q CA 0.160 55.805 55.803 -0.264 0.000 0.923 292 Q CB 1.129 29.698 28.738 -0.283 0.000 1.185 292 Q HN 1.669 nan 8.270 nan 0.000 0.410 293 A N 2.470 125.045 122.820 -0.407 0.000 2.331 293 A HA 0.837 5.208 4.320 0.085 0.000 0.320 293 A C -0.901 176.362 177.584 -0.536 0.000 1.138 293 A CA -0.594 51.240 52.037 -0.339 0.000 0.790 293 A CB 0.742 19.575 19.000 -0.279 0.000 1.206 293 A HN 0.726 nan 8.150 nan 0.000 0.470 294 F N 1.728 121.529 119.950 -0.249 0.000 2.412 294 F HA 0.506 5.082 4.527 0.082 0.000 0.348 294 F C 1.387 176.676 175.800 -0.852 0.000 1.102 294 F CA 0.741 58.326 58.000 -0.692 0.000 1.196 294 F CB 1.710 40.013 39.000 -1.162 0.000 1.144 294 F HN 0.656 nan 8.300 nan 0.000 0.541 295 T N -1.671 112.526 114.554 -0.594 0.000 2.865 295 T HA 0.270 4.671 4.350 0.085 0.000 0.294 295 T C 0.159 174.788 174.700 -0.117 0.000 1.119 295 T CA -0.893 60.996 62.100 -0.352 0.000 1.007 295 T CB 0.839 69.630 68.868 -0.129 0.000 1.225 295 T HN 0.591 nan 8.240 nan 0.000 0.515 296 W N 0.183 121.718 121.300 0.392 0.000 2.595 296 W HA 0.137 4.848 4.660 0.084 0.000 0.257 296 W C 1.248 177.862 176.519 0.158 0.000 1.267 296 W CA 0.052 57.650 57.345 0.422 0.000 1.300 296 W CB 0.101 29.758 29.460 0.330 0.000 1.120 296 W HN 0.665 nan 8.180 nan 0.000 0.618 297 D N -0.224 120.288 120.400 0.186 0.000 2.325 297 D HA 0.243 4.934 4.640 0.085 0.000 0.225 297 D C 1.112 177.218 176.300 -0.323 0.000 1.096 297 D CA 1.020 54.998 54.000 -0.037 0.000 0.844 297 D CB 0.116 40.919 40.800 0.004 0.000 0.925 297 D HN 0.126 nan 8.370 nan 0.000 0.513 298 G N 2.009 110.449 108.800 -0.601 0.000 2.555 298 G HA2 -0.131 3.880 3.960 0.085 0.000 0.686 298 G HA3 -0.131 3.880 3.960 0.085 0.000 0.686 298 G C -3.075 171.478 174.900 -0.579 0.000 1.275 298 G CA -1.170 43.281 45.100 -1.082 0.000 0.871 298 G HN -0.159 nan 8.290 nan 0.000 0.603 299 P HA 0.558 nan 4.420 nan 0.000 0.275 299 P C 0.159 177.274 177.300 -0.308 0.000 1.228 299 P CA -0.201 62.637 63.100 -0.436 0.000 0.786 299 P CB 0.832 32.277 31.700 -0.426 0.000 0.927 300 I N -1.358 119.031 120.570 -0.301 0.000 2.740 300 I HA 0.567 4.789 4.170 0.085 0.000 0.303 300 I C -0.444 175.566 176.117 -0.179 0.000 1.044 300 I CA -1.071 60.130 61.300 -0.166 0.000 1.064 300 I CB 2.290 40.180 38.000 -0.184 0.000 1.249 300 I HN 0.082 nan 8.210 nan 0.000 0.433 301 N N 3.711 122.394 118.700 -0.027 0.000 2.501 301 N HA 0.228 5.019 4.740 0.085 0.000 0.245 301 N C 0.329 175.866 175.510 0.045 0.000 0.974 301 N CA -0.374 52.655 53.050 -0.034 0.000 0.941 301 N CB 1.653 40.139 38.487 -0.001 0.000 1.122 301 N HN 0.851 nan 8.380 nan 0.000 0.507 302 I N 4.395 124.890 120.570 -0.125 0.000 2.700 302 I HA -0.089 4.132 4.170 0.085 0.000 0.261 302 I C 1.961 178.190 176.117 0.188 0.000 1.219 302 I CA 1.048 62.261 61.300 -0.145 0.000 1.463 302 I CB 0.041 37.902 38.000 -0.232 0.000 1.092 302 I HN 0.495 nan 8.210 nan 0.000 0.452 303 R N 0.317 120.878 120.500 0.101 0.000 2.237 303 R HA -0.069 4.322 4.340 0.085 0.000 0.219 303 R C 0.987 177.442 176.300 0.259 0.000 1.080 303 R CA 0.066 56.206 56.100 0.067 0.000 0.995 303 R CB -0.617 29.663 30.300 -0.034 0.000 0.875 303 R HN 0.390 nan 8.270 nan 0.000 0.462 304 N N 1.024 119.926 118.700 0.336 0.000 2.412 304 N HA -0.071 4.720 4.740 0.085 0.000 0.254 304 N C 0.721 176.365 175.510 0.224 0.000 1.232 304 N CA 0.372 53.557 53.050 0.225 0.000 0.880 304 N CB 1.137 39.704 38.487 0.133 0.000 1.076 304 N HN 0.099 nan 8.380 nan 0.000 0.458 305 A N 4.745 127.631 122.820 0.110 0.000 2.076 305 A HA -0.198 4.173 4.320 0.085 0.000 0.220 305 A C 1.984 179.465 177.584 -0.171 0.000 1.160 305 A CA 1.417 53.478 52.037 0.041 0.000 0.653 305 A CB -0.361 18.655 19.000 0.027 0.000 0.801 305 A HN 0.909 nan 8.150 nan 0.000 0.455 306 R N -1.919 118.397 120.500 -0.306 0.000 2.241 306 R HA -0.036 4.355 4.340 0.085 0.000 0.224 306 R C 0.581 176.550 176.300 -0.551 0.000 1.101 306 R CA 1.452 57.271 56.100 -0.469 0.000 0.995 306 R CB -0.505 29.423 30.300 -0.619 0.000 0.870 306 R HN 0.396 nan 8.270 nan 0.000 0.463 307 F N 1.445 121.272 119.950 -0.206 0.000 2.727 307 F HA 0.189 4.769 4.527 0.089 0.000 0.302 307 F C 2.100 177.636 175.800 -0.440 0.000 1.097 307 F CA 0.093 57.950 58.000 -0.237 0.000 1.330 307 F CB 0.496 39.424 39.000 -0.119 0.000 1.084 307 F HN 0.118 nan 8.300 nan 0.000 0.578 308 S N -0.348 115.044 115.700 -0.513 0.000 2.447 308 S HA -0.117 4.404 4.470 0.085 0.000 0.233 308 S C 1.145 175.664 174.600 -0.135 0.000 1.006 308 S CA 1.177 59.060 58.200 -0.529 0.000 0.957 308 S CB -0.290 62.706 63.200 -0.340 0.000 0.773 308 S HN 0.534 nan 8.310 nan 0.000 0.507 309 E N 0.463 120.616 120.200 -0.078 0.000 2.758 309 E HA 0.181 4.582 4.350 0.085 0.000 0.215 309 E C -1.098 175.509 176.600 0.013 0.000 0.985 309 E CA -0.244 56.147 56.400 -0.014 0.000 1.102 309 E CB 0.426 30.113 29.700 -0.021 0.000 1.042 309 E HN 0.321 nan 8.360 nan 0.000 0.480 310 D N 1.289 121.713 120.400 0.040 0.000 2.339 310 D HA 0.096 4.787 4.640 0.085 0.000 0.241 310 D C 0.705 177.057 176.300 0.087 0.000 1.183 310 D CA -0.072 53.977 54.000 0.081 0.000 0.859 310 D CB 0.960 41.867 40.800 0.179 0.000 1.067 310 D HN 0.155 nan 8.370 nan 0.000 0.484 311 L N 3.047 124.309 121.223 0.065 0.000 2.591 311 L HA 0.082 4.473 4.340 0.085 0.000 0.228 311 L C 1.279 178.185 176.870 0.061 0.000 1.133 311 L CA 0.191 55.069 54.840 0.063 0.000 0.880 311 L CB -0.052 42.032 42.059 0.042 0.000 1.033 311 L HN 0.136 nan 8.230 nan 0.000 0.450 312 K N 1.405 121.843 120.400 0.063 0.000 2.276 312 K HA 0.145 4.516 4.320 0.085 0.000 0.259 312 K C -2.121 174.509 176.600 0.050 0.000 1.001 312 K CA -1.598 54.722 56.287 0.055 0.000 0.927 312 K CB 0.105 32.641 32.500 0.060 0.000 0.969 312 K HN -0.150 nan 8.250 nan 0.000 0.490 313 P HA -0.011 nan 4.420 nan 0.000 0.273 313 P C 0.737 178.018 177.300 -0.033 0.000 1.250 313 P CA -0.101 63.019 63.100 0.033 0.000 0.793 313 P CB 0.554 32.288 31.700 0.056 0.000 1.011 314 L N -1.034 120.113 121.223 -0.126 0.000 2.021 314 L HA -0.125 4.267 4.340 0.085 0.000 0.215 314 L C 1.469 178.223 176.870 -0.193 0.000 1.074 314 L CA 1.759 56.422 54.840 -0.295 0.000 0.760 314 L CB -0.456 41.205 42.059 -0.663 0.000 0.889 314 L HN 0.510 nan 8.230 nan 0.000 0.433 315 D N -1.619 118.748 120.400 -0.056 0.000 2.619 315 D HA 0.102 4.793 4.640 0.085 0.000 0.241 315 D C 0.684 177.091 176.300 0.178 0.000 1.087 315 D CA 0.266 54.337 54.000 0.118 0.000 0.851 315 D CB 2.038 43.005 40.800 0.279 0.000 1.474 315 D HN -0.017 nan 8.370 nan 0.000 0.478 316 S N 2.355 118.169 115.700 0.190 0.000 2.447 316 S HA -0.094 4.427 4.470 0.085 0.000 0.233 316 S C 1.056 175.767 174.600 0.186 0.000 1.006 316 S CA 0.915 59.212 58.200 0.161 0.000 0.957 316 S CB 0.043 63.327 63.200 0.141 0.000 0.773 316 S HN 0.613 nan 8.310 nan 0.000 0.507 317 E N -0.536 119.832 120.200 0.280 0.000 2.485 317 E HA 0.216 4.617 4.350 0.085 0.000 0.213 317 E C 0.221 176.998 176.600 0.296 0.000 0.923 317 E CA -0.324 56.228 56.400 0.253 0.000 1.054 317 E CB 0.766 30.606 29.700 0.235 0.000 1.077 317 E HN 0.498 nan 8.360 nan 0.000 0.509 318 C N 1.542 121.071 119.300 0.381 0.000 2.596 318 C HA 0.047 4.558 4.460 0.085 0.000 0.414 318 C C 1.670 176.812 174.990 0.252 0.000 1.396 318 C CA 0.788 60.032 59.018 0.377 0.000 1.698 318 C CB -0.551 27.460 27.740 0.452 0.000 2.572 318 C HN 0.674 nan 8.230 nan 0.000 0.604 319 H N 3.664 122.860 119.070 0.210 0.000 2.526 319 H HA 0.291 4.898 4.556 0.085 0.000 0.274 319 H C 1.156 176.572 175.328 0.146 0.000 0.999 319 H CA 0.660 56.797 56.048 0.149 0.000 1.157 319 H CB -0.909 28.921 29.762 0.114 0.000 1.407 319 H HN 1.121 nan 8.280 nan 0.000 0.568 320 C N -0.785 118.628 119.300 0.189 0.000 2.649 320 C HA 0.725 5.236 4.460 0.085 0.000 0.377 320 C C 2.404 177.503 174.990 0.182 0.000 1.321 320 C CA 0.074 59.204 59.018 0.187 0.000 2.368 320 C CB 0.195 28.072 27.740 0.229 0.000 2.597 320 C HN 0.722 nan 8.230 nan 0.000 0.678 321 A N 1.930 124.858 122.820 0.179 0.000 1.972 321 A HA -0.005 4.366 4.320 0.085 0.000 0.219 321 A C 2.044 179.772 177.584 0.240 0.000 1.169 321 A CA 2.086 54.225 52.037 0.169 0.000 0.635 321 A CB -0.837 18.273 19.000 0.183 0.000 0.810 321 A HN 1.033 nan 8.150 nan 0.000 0.446 322 V N -1.130 118.992 119.914 0.347 0.000 2.358 322 V HA -0.282 3.889 4.120 0.085 0.000 0.246 322 V C 2.489 178.789 176.094 0.343 0.000 1.047 322 V CA 1.972 64.572 62.300 0.499 0.000 1.035 322 V CB -1.049 31.009 31.823 0.391 0.000 0.658 322 V HN 0.687 nan 8.190 nan 0.000 0.452 323 C N -0.093 119.351 119.300 0.240 0.000 2.448 323 C HA -0.030 4.481 4.460 0.085 0.000 0.280 323 C C 3.251 178.297 174.990 0.093 0.000 1.398 323 C CA 0.968 60.081 59.018 0.159 0.000 1.774 323 C CB -1.319 26.533 27.740 0.187 0.000 1.888 323 C HN 0.725 nan 8.230 nan 0.000 0.519 324 Q N 0.453 120.291 119.800 0.063 0.000 2.230 324 Q HA 0.011 4.402 4.340 0.085 0.000 0.202 324 Q C 1.986 177.905 176.000 -0.135 0.000 0.963 324 Q CA 2.026 57.818 55.803 -0.018 0.000 0.866 324 Q CB -0.536 28.192 28.738 -0.018 0.000 0.931 324 Q HN 0.791 nan 8.270 nan 0.000 0.452 325 K N -2.120 118.126 120.400 -0.257 0.000 2.474 325 K HA 0.375 4.746 4.320 0.085 0.000 0.204 325 K C 0.122 176.270 176.600 -0.754 0.000 1.220 325 K CA 0.153 56.036 56.287 -0.673 0.000 0.966 325 K CB 0.556 32.241 32.500 -1.359 0.000 1.049 325 K HN 0.575 nan 8.250 nan 0.000 0.554 326 W N 0.894 122.227 121.300 0.054 0.000 2.936 326 W HA 0.502 5.187 4.660 0.041 0.000 0.338 326 W C -0.003 176.564 176.519 0.080 0.000 1.121 326 W CA -1.087 56.307 57.345 0.082 0.000 1.209 326 W CB 1.716 31.295 29.460 0.198 0.000 1.420 326 W HN 0.221 nan 8.180 nan 0.000 0.516 327 S N 0.895 116.792 115.700 0.327 0.000 2.632 327 S HA 0.383 4.904 4.470 0.085 0.000 0.271 327 S C 1.038 175.755 174.600 0.195 0.000 1.260 327 S CA -0.456 57.867 58.200 0.206 0.000 1.010 327 S CB 2.013 65.314 63.200 0.168 0.000 0.965 327 S HN 0.501 nan 8.310 nan 0.000 0.534 328 R N 0.928 121.484 120.500 0.094 0.000 2.103 328 R HA -0.156 4.235 4.340 0.085 0.000 0.242 328 R C 2.573 178.947 176.300 0.124 0.000 1.142 328 R CA 1.711 57.830 56.100 0.032 0.000 0.960 328 R CB -1.106 29.183 30.300 -0.017 0.000 0.858 328 R HN 0.845 nan 8.270 nan 0.000 0.439 329 A N 0.223 123.139 122.820 0.160 0.000 1.883 329 A HA -0.235 4.136 4.320 0.085 0.000 0.217 329 A C 2.004 179.761 177.584 0.288 0.000 1.186 329 A CA 1.408 53.554 52.037 0.181 0.000 0.624 329 A CB -0.752 18.331 19.000 0.139 0.000 0.822 329 A HN 0.460 nan 8.150 nan 0.000 0.444 330 Y N 0.481 120.879 120.300 0.162 0.000 2.163 330 Y HA -0.133 4.463 4.550 0.076 0.000 0.288 330 Y C 2.001 177.990 175.900 0.149 0.000 1.136 330 Y CA 1.522 59.730 58.100 0.181 0.000 1.147 330 Y CB -0.329 38.248 38.460 0.194 0.000 0.987 330 Y HN 0.270 nan 8.280 nan 0.000 0.509 331 I N -0.652 119.940 120.570 0.038 0.000 2.315 331 I HA -0.311 3.911 4.170 0.085 0.000 0.248 331 I C 2.422 178.478 176.117 -0.101 0.000 1.117 331 I CA 1.674 62.887 61.300 -0.144 0.000 1.404 331 I CB -0.646 37.306 38.000 -0.080 0.000 1.071 331 I HN 0.299 nan 8.210 nan 0.000 0.419 332 H N 0.660 119.691 119.070 -0.066 0.000 2.289 332 H HA -0.342 4.264 4.556 0.084 0.000 0.294 332 H C 2.412 177.719 175.328 -0.036 0.000 1.095 332 H CA 2.622 58.658 56.048 -0.020 0.000 1.256 332 H CB -0.273 29.538 29.762 0.082 0.000 1.359 332 H HN 0.413 nan 8.280 nan 0.000 0.487 333 H N -0.127 118.952 119.070 0.015 0.000 2.319 333 H HA -0.121 4.485 4.556 0.084 0.000 0.299 333 H C 2.296 177.506 175.328 -0.196 0.000 1.092 333 H CA 2.246 58.252 56.048 -0.070 0.000 1.302 333 H CB -0.507 29.275 29.762 0.033 0.000 1.373 333 H HN 0.431 nan 8.280 nan 0.000 0.497 334 L N -0.252 120.626 121.223 -0.574 0.000 2.046 334 L HA -0.158 4.234 4.340 0.085 0.000 0.208 334 L C 2.403 179.013 176.870 -0.433 0.000 1.077 334 L CA 0.847 55.315 54.840 -0.621 0.000 0.747 334 L CB -0.344 41.373 42.059 -0.570 0.000 0.896 334 L HN 0.368 nan 8.230 nan 0.000 0.432 335 I N -0.125 120.243 120.570 -0.337 0.000 2.252 335 I HA -0.223 3.998 4.170 0.085 0.000 0.245 335 I C 2.613 178.576 176.117 -0.256 0.000 1.102 335 I CA 1.445 62.592 61.300 -0.256 0.000 1.385 335 I CB -0.960 36.916 38.000 -0.206 0.000 1.064 335 I HN 0.274 nan 8.210 nan 0.000 0.414 336 R N 0.726 121.038 120.500 -0.314 0.000 2.148 336 R HA -0.032 4.359 4.340 0.085 0.000 0.227 336 R C 2.035 178.201 176.300 -0.223 0.000 1.103 336 R CA 1.213 57.153 56.100 -0.266 0.000 0.983 336 R CB -0.216 29.892 30.300 -0.319 0.000 0.874 336 R HN 0.313 nan 8.270 nan 0.000 0.451 337 A N 0.039 122.676 122.820 -0.305 0.000 2.251 337 A HA 0.223 4.594 4.320 0.085 0.000 0.209 337 A C 1.381 178.850 177.584 -0.192 0.000 1.187 337 A CA 0.609 52.494 52.037 -0.254 0.000 0.823 337 A CB -0.093 18.675 19.000 -0.387 0.000 0.846 337 A HN 0.403 nan 8.150 nan 0.000 0.486 338 G N -0.386 108.301 108.800 -0.188 0.000 2.179 338 G HA2 -0.225 3.787 3.960 0.085 0.000 0.257 338 G HA3 -0.225 3.787 3.960 0.085 0.000 0.257 338 G C -0.152 174.662 174.900 -0.143 0.000 1.010 338 G CA 0.355 45.369 45.100 -0.143 0.000 0.736 338 G HN 0.499 nan 8.290 nan 0.000 0.513 339 E N -0.607 119.480 120.200 -0.189 0.000 2.354 339 E HA 0.367 4.768 4.350 0.085 0.000 0.269 339 E C 1.791 178.302 176.600 -0.150 0.000 1.036 339 E CA -0.605 55.696 56.400 -0.165 0.000 0.876 339 E CB 0.795 30.371 29.700 -0.207 0.000 1.009 339 E HN 0.271 nan 8.360 nan 0.000 0.416 340 I N 2.089 122.592 120.570 -0.111 0.000 2.264 340 I HA -0.298 3.923 4.170 0.085 0.000 0.248 340 I C 2.223 178.270 176.117 -0.118 0.000 1.111 340 I CA 0.694 61.936 61.300 -0.097 0.000 1.382 340 I CB -0.157 37.802 38.000 -0.068 0.000 1.060 340 I HN 0.410 nan 8.210 nan 0.000 0.418 341 L N 1.136 122.277 121.223 -0.137 0.000 2.127 341 L HA -0.120 4.272 4.340 0.085 0.000 0.211 341 L C 2.284 179.016 176.870 -0.230 0.000 1.089 341 L CA 2.045 56.780 54.840 -0.176 0.000 0.757 341 L CB -1.110 40.840 42.059 -0.182 0.000 0.899 341 L HN 0.197 nan 8.230 nan 0.000 0.434 342 G N -1.190 107.462 108.800 -0.247 0.000 2.418 342 G HA2 -0.252 3.760 3.960 0.085 0.000 0.217 342 G HA3 -0.252 3.760 3.960 0.085 0.000 0.217 342 G C 1.618 176.417 174.900 -0.169 0.000 1.158 342 G CA 0.758 45.708 45.100 -0.250 0.000 0.771 342 G HN 0.612 nan 8.290 nan 0.000 0.545 343 A N 0.656 123.395 122.820 -0.134 0.000 1.902 343 A HA -0.004 4.367 4.320 0.085 0.000 0.217 343 A C 2.474 180.015 177.584 -0.071 0.000 1.181 343 A CA 1.900 53.883 52.037 -0.090 0.000 0.623 343 A CB -0.385 18.570 19.000 -0.076 0.000 0.818 343 A HN 0.388 nan 8.150 nan 0.000 0.443 344 M N -0.634 118.915 119.600 -0.084 0.000 2.080 344 M HA -0.137 4.395 4.480 0.085 0.000 0.260 344 M C 2.095 178.365 176.300 -0.050 0.000 1.068 344 M CA 1.552 56.815 55.300 -0.062 0.000 1.109 344 M CB -0.492 32.061 32.600 -0.079 0.000 1.342 344 M HN 0.370 nan 8.290 nan 0.000 0.405 345 L N -0.919 120.242 121.223 -0.103 0.000 2.109 345 L HA -0.149 4.242 4.340 0.085 0.000 0.207 345 L C 2.653 179.535 176.870 0.021 0.000 1.086 345 L CA 0.624 55.422 54.840 -0.070 0.000 0.760 345 L CB -0.551 41.391 42.059 -0.196 0.000 0.910 345 L HN 0.369 nan 8.230 nan 0.000 0.437 346 M N -0.562 119.028 119.600 -0.016 0.000 2.117 346 M HA -0.150 4.381 4.480 0.085 0.000 0.262 346 M C 2.315 178.671 176.300 0.093 0.000 1.065 346 M CA 1.816 57.135 55.300 0.032 0.000 1.114 346 M CB -1.290 31.293 32.600 -0.028 0.000 1.361 346 M HN 0.231 nan 8.290 nan 0.000 0.408 347 T N -0.144 114.442 114.554 0.053 0.000 2.777 347 T HA -0.152 4.249 4.350 0.085 0.000 0.266 347 T C 1.758 176.512 174.700 0.090 0.000 1.040 347 T CA 1.487 63.626 62.100 0.064 0.000 1.141 347 T CB -0.158 68.727 68.868 0.027 0.000 0.868 347 T HN 0.471 nan 8.240 nan 0.000 0.444 348 E N 0.242 120.500 120.200 0.096 0.000 2.077 348 E HA -0.259 4.142 4.350 0.085 0.000 0.193 348 E C 2.073 178.765 176.600 0.153 0.000 0.989 348 E CA 1.370 57.841 56.400 0.119 0.000 0.800 348 E CB -0.127 29.650 29.700 0.128 0.000 0.746 348 E HN 0.666 nan 8.360 nan 0.000 0.452 349 H N 0.558 119.697 119.070 0.115 0.000 2.319 349 H HA -0.086 4.519 4.556 0.080 0.000 0.299 349 H C 1.887 177.324 175.328 0.181 0.000 1.092 349 H CA 2.349 58.480 56.048 0.140 0.000 1.302 349 H CB -0.109 29.714 29.762 0.102 0.000 1.373 349 H HN 0.135 nan 8.280 nan 0.000 0.497 350 N N 0.280 119.014 118.700 0.056 0.000 2.120 350 N HA -0.114 4.677 4.740 0.085 0.000 0.188 350 N C 2.134 177.730 175.510 0.142 0.000 1.024 350 N CA 1.485 54.612 53.050 0.128 0.000 0.852 350 N CB -0.190 38.480 38.487 0.305 0.000 1.003 350 N HN 0.472 nan 8.380 nan 0.000 0.424 351 I N 0.845 121.468 120.570 0.088 0.000 2.252 351 I HA -0.205 4.016 4.170 0.085 0.000 0.245 351 I C 2.237 178.401 176.117 0.078 0.000 1.102 351 I CA 0.881 62.228 61.300 0.079 0.000 1.385 351 I CB -0.302 37.751 38.000 0.088 0.000 1.064 351 I HN 0.053 nan 8.210 nan 0.000 0.414 352 A N 0.694 123.546 122.820 0.053 0.000 1.933 352 A HA -0.251 4.120 4.320 0.085 0.000 0.218 352 A C 2.232 179.816 177.584 -0.000 0.000 1.175 352 A CA 1.330 53.393 52.037 0.045 0.000 0.628 352 A CB -0.931 18.111 19.000 0.070 0.000 0.814 352 A HN 0.452 nan 8.150 nan 0.000 0.444 353 F N -0.691 119.114 119.950 -0.243 0.000 2.102 353 F HA -0.217 4.359 4.527 0.081 0.000 0.298 353 F C 2.125 177.736 175.800 -0.315 0.000 1.105 353 F CA 1.926 59.731 58.000 -0.325 0.000 1.239 353 F CB -0.470 38.233 39.000 -0.495 0.000 0.991 353 F HN 0.314 nan 8.300 nan 0.000 0.474 354 Y N 0.494 120.613 120.300 -0.300 0.000 2.165 354 Y HA -0.300 4.300 4.550 0.084 0.000 0.286 354 Y C 2.640 178.305 175.900 -0.392 0.000 1.155 354 Y CA 1.749 59.518 58.100 -0.551 0.000 1.164 354 Y CB -0.507 37.359 38.460 -0.991 0.000 0.978 354 Y HN 0.124 nan 8.280 nan 0.000 0.513 355 Q N 0.048 119.811 119.800 -0.061 0.000 2.119 355 Q HA -0.192 4.199 4.340 0.085 0.000 0.201 355 Q C 2.096 178.064 176.000 -0.054 0.000 0.972 355 Q CA 1.307 57.108 55.803 -0.002 0.000 0.847 355 Q CB -0.415 28.362 28.738 0.065 0.000 0.903 355 Q HN 0.641 nan 8.270 nan 0.000 0.433 356 Q N 0.231 119.979 119.800 -0.088 0.000 2.084 356 Q HA -0.148 4.244 4.340 0.085 0.000 0.202 356 Q C 2.120 178.088 176.000 -0.054 0.000 0.978 356 Q CA 0.958 56.737 55.803 -0.039 0.000 0.844 356 Q CB -0.184 28.588 28.738 0.056 0.000 0.898 356 Q HN 0.190 nan 8.270 nan 0.000 0.426 357 L N 0.211 121.310 121.223 -0.208 0.000 2.012 357 L HA -0.215 4.176 4.340 0.085 0.000 0.210 357 L C 2.015 178.780 176.870 -0.174 0.000 1.073 357 L CA 1.807 56.549 54.840 -0.162 0.000 0.748 357 L CB -0.377 41.377 42.059 -0.509 0.000 0.891 357 L HN 0.233 nan 8.230 nan 0.000 0.431 358 M N -1.103 118.402 119.600 -0.158 0.000 2.159 358 M HA -0.171 4.360 4.480 0.085 0.000 0.263 358 M C 2.329 178.561 176.300 -0.114 0.000 1.063 358 M CA 1.556 56.798 55.300 -0.096 0.000 1.110 358 M CB -1.495 31.111 32.600 0.010 0.000 1.374 358 M HN 0.398 nan 8.290 nan 0.000 0.411 359 Q N 0.989 120.728 119.800 -0.101 0.000 2.084 359 Q HA -0.101 4.290 4.340 0.085 0.000 0.202 359 Q C 1.882 177.765 176.000 -0.195 0.000 0.978 359 Q CA 1.780 57.517 55.803 -0.109 0.000 0.844 359 Q CB -0.107 28.591 28.738 -0.067 0.000 0.898 359 Q HN 0.463 nan 8.270 nan 0.000 0.426 360 K N -0.358 119.880 120.400 -0.270 0.000 2.097 360 K HA -0.080 4.291 4.320 0.085 0.000 0.206 360 K C 2.052 178.226 176.600 -0.711 0.000 1.049 360 K CA 1.341 57.325 56.287 -0.504 0.000 0.933 360 K CB -0.149 31.980 32.500 -0.618 0.000 0.717 360 K HN 0.271 nan 8.250 nan 0.000 0.442 361 I N 0.769 121.007 120.570 -0.554 0.000 2.142 361 I HA -0.294 3.927 4.170 0.085 0.000 0.240 361 I C 2.427 178.328 176.117 -0.361 0.000 1.078 361 I CA 1.304 62.342 61.300 -0.436 0.000 1.343 361 I CB -0.215 37.626 38.000 -0.264 0.000 1.046 361 I HN 0.133 nan 8.210 nan 0.000 0.405 362 R N 0.594 120.942 120.500 -0.253 0.000 2.083 362 R HA -0.188 4.203 4.340 0.085 0.000 0.237 362 R C 1.949 178.148 176.300 -0.167 0.000 1.137 362 R CA 1.779 57.769 56.100 -0.184 0.000 0.951 362 R CB -0.466 29.766 30.300 -0.114 0.000 0.851 362 R HN 0.374 nan 8.270 nan 0.000 0.434 363 D N 0.056 120.353 120.400 -0.173 0.000 2.144 363 D HA -0.117 4.574 4.640 0.085 0.000 0.199 363 D C 2.064 178.293 176.300 -0.118 0.000 0.984 363 D CA 1.769 55.688 54.000 -0.134 0.000 0.834 363 D CB -0.176 40.542 40.800 -0.136 0.000 0.955 363 D HN 0.238 nan 8.370 nan 0.000 0.465 364 S N 0.147 115.752 115.700 -0.158 0.000 2.387 364 S HA -0.069 4.452 4.470 0.085 0.000 0.226 364 S C 2.253 176.867 174.600 0.023 0.000 1.026 364 S CA 0.396 58.571 58.200 -0.042 0.000 0.972 364 S CB -0.531 62.673 63.200 0.007 0.000 0.814 364 S HN 0.223 nan 8.310 nan 0.000 0.477 365 I N 1.805 122.332 120.570 -0.072 0.000 2.202 365 I HA -0.122 4.099 4.170 0.085 0.000 0.242 365 I C 2.983 179.075 176.117 -0.042 0.000 1.091 365 I CA 1.345 62.603 61.300 -0.071 0.000 1.368 365 I CB -0.554 37.310 38.000 -0.226 0.000 1.058 365 I HN 0.390 nan 8.210 nan 0.000 0.410 366 S N 0.354 116.014 115.700 -0.066 0.000 2.419 366 S HA -0.182 4.339 4.470 0.085 0.000 0.233 366 S C 1.671 176.255 174.600 -0.027 0.000 1.016 366 S CA 1.430 59.600 58.200 -0.049 0.000 0.974 366 S CB -0.255 62.910 63.200 -0.057 0.000 0.786 366 S HN 0.453 nan 8.310 nan 0.000 0.492 367 E N -0.334 119.855 120.200 -0.017 0.000 2.479 367 E HA 0.235 4.637 4.350 0.085 0.000 0.193 367 E C 0.981 177.592 176.600 0.020 0.000 1.049 367 E CA 0.230 56.629 56.400 -0.002 0.000 0.870 367 E CB 0.063 29.759 29.700 -0.007 0.000 0.944 367 E HN 0.559 nan 8.360 nan 0.000 0.492 368 G N 2.974 111.794 108.800 0.034 0.000 2.249 368 G HA2 -0.342 3.669 3.960 0.085 0.000 0.273 368 G HA3 -0.342 3.669 3.960 0.085 0.000 0.273 368 G C 0.520 175.466 174.900 0.076 0.000 1.036 368 G CA 0.782 45.915 45.100 0.055 0.000 0.824 368 G HN 0.438 nan 8.290 nan 0.000 0.504 369 R N -1.705 118.858 120.500 0.106 0.000 2.615 369 R HA 0.438 4.829 4.340 0.085 0.000 0.448 369 R C 1.249 177.669 176.300 0.200 0.000 1.009 369 R CA -0.208 55.961 56.100 0.116 0.000 1.111 369 R CB -0.208 30.142 30.300 0.084 0.000 1.461 369 R HN 0.228 nan 8.270 nan 0.000 0.587 370 F N 2.199 122.189 119.950 0.065 0.000 2.186 370 F HA 0.034 4.612 4.527 0.085 0.000 0.299 370 F C 2.439 178.326 175.800 0.144 0.000 1.090 370 F CA 1.765 59.833 58.000 0.113 0.000 1.307 370 F CB -0.317 38.721 39.000 0.064 0.000 1.019 370 F HN 0.311 nan 8.300 nan 0.000 0.489 371 S N -0.011 115.639 115.700 -0.083 0.000 2.365 371 S HA -0.324 4.197 4.470 0.085 0.000 0.225 371 S C 2.012 176.534 174.600 -0.129 0.000 1.039 371 S CA 1.865 59.956 58.200 -0.182 0.000 1.033 371 S CB -0.887 62.278 63.200 -0.059 0.000 0.887 371 S HN 0.474 nan 8.310 nan 0.000 0.447 372 Q N -0.122 119.664 119.800 -0.023 0.000 2.084 372 Q HA -0.051 4.340 4.340 0.085 0.000 0.202 372 Q C 1.681 177.688 176.000 0.012 0.000 0.978 372 Q CA 1.787 57.592 55.803 0.003 0.000 0.844 372 Q CB -0.630 28.132 28.738 0.040 0.000 0.898 372 Q HN 0.695 nan 8.270 nan 0.000 0.426 373 F N 0.278 120.197 119.950 -0.051 0.000 2.095 373 F HA -0.174 4.404 4.527 0.085 0.000 0.298 373 F C 1.893 177.680 175.800 -0.021 0.000 1.104 373 F CA 1.783 59.774 58.000 -0.014 0.000 1.232 373 F CB -0.762 38.274 39.000 0.061 0.000 0.987 373 F HN 0.134 nan 8.300 nan 0.000 0.475 374 A N 0.217 122.851 122.820 -0.309 0.000 1.883 374 A HA -0.221 4.150 4.320 0.085 0.000 0.217 374 A C 2.272 179.758 177.584 -0.162 0.000 1.186 374 A CA 2.785 54.625 52.037 -0.328 0.000 0.624 374 A CB -1.685 17.053 19.000 -0.438 0.000 0.822 374 A HN 0.568 nan 8.150 nan 0.000 0.444 375 Q N -0.173 119.542 119.800 -0.141 0.000 2.061 375 Q HA -0.283 4.108 4.340 0.085 0.000 0.204 375 Q C 1.756 177.715 176.000 -0.068 0.000 0.984 375 Q CA 2.119 57.880 55.803 -0.071 0.000 0.846 375 Q CB -1.091 27.613 28.738 -0.057 0.000 0.902 375 Q HN 0.747 nan 8.270 nan 0.000 0.421 376 D N -0.685 119.649 120.400 -0.110 0.000 2.117 376 D HA -0.081 4.610 4.640 0.085 0.000 0.197 376 D C 1.617 177.841 176.300 -0.127 0.000 0.987 376 D CA 1.307 55.245 54.000 -0.103 0.000 0.829 376 D CB -0.539 40.205 40.800 -0.094 0.000 0.961 376 D HN 0.577 nan 8.370 nan 0.000 0.460 377 F N 2.099 121.794 119.950 -0.425 0.000 2.069 377 F HA -0.173 4.405 4.527 0.084 0.000 0.298 377 F C 2.287 178.066 175.800 -0.034 0.000 1.113 377 F CA 1.559 59.360 58.000 -0.332 0.000 1.214 377 F CB -0.077 38.534 39.000 -0.648 0.000 0.978 377 F HN -0.214 nan 8.300 nan 0.000 0.474 378 R N 0.314 120.751 120.500 -0.105 0.000 2.081 378 R HA -0.090 4.302 4.340 0.085 0.000 0.235 378 R C 2.471 178.822 176.300 0.084 0.000 1.131 378 R CA 1.217 57.339 56.100 0.037 0.000 0.960 378 R CB -0.946 29.487 30.300 0.222 0.000 0.856 378 R HN 0.423 nan 8.270 nan 0.000 0.436 379 A N 0.976 123.810 122.820 0.023 0.000 2.019 379 A HA -0.182 4.189 4.320 0.085 0.000 0.219 379 A C 2.105 179.700 177.584 0.018 0.000 1.164 379 A CA 1.361 53.420 52.037 0.036 0.000 0.644 379 A CB -0.343 18.663 19.000 0.011 0.000 0.805 379 A HN 0.230 nan 8.150 nan 0.000 0.449 380 R N -2.673 117.807 120.500 -0.035 0.000 2.112 380 R HA 0.004 4.395 4.340 0.085 0.000 0.216 380 R C 1.967 178.221 176.300 -0.076 0.000 1.080 380 R CA 0.874 56.958 56.100 -0.026 0.000 0.996 380 R CB -0.360 29.946 30.300 0.009 0.000 0.902 380 R HN 0.523 nan 8.270 nan 0.000 0.449 381 Y N -0.310 119.753 120.300 -0.395 0.000 2.274 381 Y HA -0.110 4.491 4.550 0.084 0.000 0.290 381 Y C 0.494 176.002 175.900 -0.652 0.000 1.145 381 Y CA 1.502 59.220 58.100 -0.638 0.000 1.203 381 Y CB 0.218 37.929 38.460 -1.248 0.000 0.984 381 Y HN 0.015 nan 8.280 nan 0.000 0.533 382 F N -0.328 119.580 119.950 -0.069 0.000 2.668 382 F HA 0.457 5.036 4.527 0.087 0.000 0.301 382 F C 1.227 176.991 175.800 -0.060 0.000 1.106 382 F CA -0.270 57.691 58.000 -0.066 0.000 1.289 382 F CB -0.831 38.167 39.000 -0.004 0.000 1.006 382 F HN -0.006 nan 8.300 nan 0.000 0.535 383 A N 0.000 122.846 122.820 0.043 0.000 2.254 383 A HA 0.000 4.371 4.320 0.085 0.000 0.244 383 A CA 0.000 52.058 52.037 0.034 0.000 0.836 383 A CB 0.000 19.004 19.000 0.006 0.000 0.831 383 A HN 0.000 nan 8.150 nan 0.000 0.486