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 3eou_1_A DATA FIRST_RESID 11 DATA SEQUENCE RPRFSFSIAA REGKARTGTI EMKRGVIRTP AFMPVGTAAT VKALKPETVR DATA SEQUENCE ATGADIILGN TYHLMLRPGA ERIAKLGGLH SFMGWDRPIL TDSGGYQVMX DATA SEQUENCE XXXXXXQSEE GVTFXXXXXX XXXXLSPERS IEIQHLLGSD IVMAFDECTP DATA SEQUENCE YPATPSRAAS SMERSMRWAK RSRDAFDSRK EQAENAALFG IQQGSVFENL DATA SEQUENCE RQQSADALAE IGFDGYAVGG LAVGEGQDEM FRVLDFSVPM LPDDKPHYLM DATA SEQUENCE GVGKPDDIVG AVERGIDMFD CVLPXXXXXX GQAFTWDGPI NIRNARFSED DATA SEQUENCE LKPLDSECHC AVCQKWSRAY IHHLIRAGEI LGAMLMTEHN IAFYQQLMQK DATA SEQUENCE IRDSISEGRF SQFAQDFRAR YF 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 0.000 176.309 176.300 0.015 0.000 0.893 11 R CA 0.000 56.100 56.100 0.000 0.000 0.921 11 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 12 P HA 0.111 nan 4.420 nan 0.000 0.275 12 P C -0.191 177.157 177.300 0.079 0.000 1.266 12 P CA -0.352 62.778 63.100 0.049 0.000 0.793 12 P CB 0.732 32.463 31.700 0.051 0.000 1.074 13 R N -0.095 120.476 120.500 0.118 0.000 2.080 13 R HA -0.085 4.310 4.340 0.091 0.000 0.236 13 R C -0.179 176.292 176.300 0.285 0.000 1.137 13 R CA 1.299 57.503 56.100 0.174 0.000 0.943 13 R CB -0.162 30.247 30.300 0.181 0.000 0.846 13 R HN 0.523 nan 8.270 nan 0.000 0.431 14 F N -0.525 119.480 119.950 0.091 0.000 2.623 14 F HA 0.326 4.907 4.527 0.091 0.000 0.323 14 F C -1.614 174.252 175.800 0.110 0.000 1.158 14 F CA -0.575 57.492 58.000 0.111 0.000 1.030 14 F CB 2.099 41.181 39.000 0.137 0.000 1.280 14 F HN -0.120 nan 8.300 nan 0.000 0.474 15 S N 6.423 121.907 115.700 -0.359 0.000 2.720 15 S HA 0.557 5.082 4.470 0.091 0.000 0.278 15 S C -1.998 172.434 174.600 -0.280 0.000 1.172 15 S CA -0.368 57.722 58.200 -0.182 0.000 1.019 15 S CB 0.585 63.746 63.200 -0.064 0.000 1.049 15 S HN 0.545 nan 8.310 nan 0.000 0.483 16 F N 4.626 124.395 119.950 -0.301 0.000 2.404 16 F HA 0.740 5.321 4.527 0.090 0.000 0.354 16 F C -0.099 175.645 175.800 -0.094 0.000 1.122 16 F CA -0.580 57.296 58.000 -0.207 0.000 1.080 16 F CB 1.565 40.519 39.000 -0.076 0.000 1.131 16 F HN 0.470 nan 8.300 nan 0.000 0.471 17 S N 6.720 122.144 115.700 -0.459 0.000 2.521 17 S HA 0.674 5.199 4.470 0.091 0.000 0.295 17 S C -0.770 173.449 174.600 -0.636 0.000 1.098 17 S CA -0.678 57.239 58.200 -0.472 0.000 0.999 17 S CB 0.721 63.785 63.200 -0.228 0.000 1.034 17 S HN 0.535 nan 8.310 nan 0.000 0.483 18 I N 4.502 124.734 120.570 -0.563 0.000 2.304 18 I HA 0.351 4.576 4.170 0.091 0.000 0.291 18 I C 1.077 177.055 176.117 -0.231 0.000 1.018 18 I CA -0.471 60.570 61.300 -0.431 0.000 1.260 18 I CB 1.484 39.264 38.000 -0.366 0.000 1.390 18 I HN 0.835 nan 8.210 nan 0.000 0.475 19 A N 5.369 128.084 122.820 -0.174 0.000 1.984 19 A HA 0.631 5.006 4.320 0.091 0.000 0.214 19 A C 0.960 178.490 177.584 -0.089 0.000 1.173 19 A CA 0.815 52.782 52.037 -0.116 0.000 0.673 19 A CB 0.194 19.138 19.000 -0.094 0.000 0.830 19 A HN 0.740 nan 8.150 nan 0.000 0.453 20 A N -0.953 121.815 122.820 -0.087 0.000 2.612 20 A HA 0.750 5.125 4.320 0.091 0.000 0.293 20 A C -0.815 176.736 177.584 -0.056 0.000 1.075 20 A CA -0.802 51.198 52.037 -0.062 0.000 0.680 20 A CB 1.072 20.041 19.000 -0.052 0.000 1.279 20 A HN 0.299 nan 8.150 nan 0.000 0.411 21 R N 0.126 120.606 120.500 -0.032 0.000 2.740 21 R HA 0.731 5.125 4.340 0.091 0.000 0.273 21 R C -1.366 174.942 176.300 0.014 0.000 0.998 21 R CA -0.724 55.368 56.100 -0.015 0.000 0.900 21 R CB 2.560 32.856 30.300 -0.007 0.000 1.223 21 R HN 0.779 nan 8.270 nan 0.000 0.466 22 E N 0.845 121.070 120.200 0.040 0.000 2.334 22 E HA 0.317 4.722 4.350 0.091 0.000 0.280 22 E C 0.056 176.722 176.600 0.110 0.000 0.899 22 E CA 0.150 56.602 56.400 0.086 0.000 0.813 22 E CB 1.267 31.052 29.700 0.142 0.000 1.318 22 E HN 0.785 nan 8.360 nan 0.000 0.399 23 G N 4.528 113.378 108.800 0.084 0.000 2.634 23 G HA2 -0.416 3.598 3.960 0.091 0.000 0.309 23 G HA3 -0.416 3.598 3.960 0.091 0.000 0.309 23 G C 0.635 175.580 174.900 0.076 0.000 1.265 23 G CA 0.677 45.824 45.100 0.079 0.000 0.998 23 G HN 0.594 nan 8.290 nan 0.000 0.551 24 K N 1.379 121.830 120.400 0.086 0.000 2.418 24 K HA 0.496 4.870 4.320 0.091 0.000 0.195 24 K C 1.423 178.075 176.600 0.086 0.000 1.035 24 K CA 0.534 56.870 56.287 0.082 0.000 1.003 24 K CB 0.125 32.670 32.500 0.074 0.000 0.793 24 K HN 0.755 nan 8.250 nan 0.000 0.494 25 A N 1.708 124.582 122.820 0.089 0.000 2.351 25 A HA 0.448 4.823 4.320 0.091 0.000 0.257 25 A C -0.338 177.231 177.584 -0.026 0.000 1.087 25 A CA -0.229 51.815 52.037 0.011 0.000 0.798 25 A CB 0.368 19.320 19.000 -0.081 0.000 1.033 25 A HN 0.148 nan 8.150 nan 0.000 0.488 26 R N -0.320 120.149 120.500 -0.052 0.000 2.740 26 R HA 0.763 5.158 4.340 0.091 0.000 0.273 26 R C -0.719 175.545 176.300 -0.061 0.000 0.998 26 R CA -0.442 55.633 56.100 -0.041 0.000 0.900 26 R CB 1.956 32.261 30.300 0.008 0.000 1.223 26 R HN 0.683 nan 8.270 nan 0.000 0.466 27 T N -0.357 114.156 114.554 -0.067 0.000 2.912 27 T HA 0.829 5.234 4.350 0.091 0.000 0.299 27 T C -0.621 174.040 174.700 -0.064 0.000 1.052 27 T CA 0.106 62.172 62.100 -0.057 0.000 0.996 27 T CB 1.462 70.276 68.868 -0.090 0.000 1.070 27 T HN 0.780 nan 8.240 nan 0.000 0.465 28 G N 1.785 110.569 108.800 -0.027 0.000 2.474 28 G HA2 0.590 4.605 3.960 0.091 0.000 0.234 28 G HA3 0.590 4.605 3.960 0.091 0.000 0.234 28 G C -0.857 174.043 174.900 -0.000 0.000 1.204 28 G CA 0.086 45.139 45.100 -0.079 0.000 0.939 28 G HN 1.209 nan 8.290 nan 0.000 0.491 29 T N -1.653 112.892 114.554 -0.014 0.000 2.916 29 T HA 0.712 5.116 4.350 0.091 0.000 0.305 29 T C -0.927 173.843 174.700 0.118 0.000 1.119 29 T CA -0.555 61.571 62.100 0.044 0.000 1.008 29 T CB 1.866 70.723 68.868 -0.018 0.000 1.129 29 T HN 0.620 nan 8.240 nan 0.000 0.480 30 I N 2.155 122.773 120.570 0.081 0.000 2.330 30 I HA 0.312 4.537 4.170 0.091 0.000 0.289 30 I C 0.238 176.281 176.117 -0.123 0.000 1.001 30 I CA -0.688 60.572 61.300 -0.066 0.000 1.193 30 I CB 1.301 39.231 38.000 -0.116 0.000 1.345 30 I HN 0.635 nan 8.210 nan 0.000 0.461 31 E N 7.939 128.034 120.200 -0.174 0.000 2.200 31 E HA 0.530 4.935 4.350 0.091 0.000 0.283 31 E C -0.713 175.826 176.600 -0.101 0.000 1.015 31 E CA -0.315 56.020 56.400 -0.107 0.000 0.819 31 E CB 1.655 31.309 29.700 -0.077 0.000 1.081 31 E HN 0.499 nan 8.360 nan 0.000 0.397 32 M N 1.676 121.261 119.600 -0.026 0.000 2.658 32 M HA 0.272 4.807 4.480 0.091 0.000 0.295 32 M C 0.857 177.174 176.300 0.028 0.000 1.248 32 M CA -0.834 54.490 55.300 0.039 0.000 0.843 32 M CB 2.014 34.666 32.600 0.087 0.000 1.749 32 M HN 0.268 nan 8.290 nan 0.000 0.464 33 K N 0.410 120.835 120.400 0.042 0.000 2.074 33 K HA -0.135 4.240 4.320 0.091 0.000 0.209 33 K C 1.396 177.985 176.600 -0.018 0.000 1.048 33 K CA 1.703 57.997 56.287 0.011 0.000 0.926 33 K CB -0.010 32.498 32.500 0.013 0.000 0.713 33 K HN 0.458 nan 8.250 nan 0.000 0.444 34 R N -0.184 120.303 120.500 -0.023 0.000 2.310 34 R HA 0.106 4.501 4.340 0.091 0.000 0.202 34 R C 0.416 176.685 176.300 -0.052 0.000 0.933 34 R CA 0.194 56.257 56.100 -0.061 0.000 1.054 34 R CB 0.811 31.054 30.300 -0.095 0.000 0.985 34 R HN 0.242 nan 8.270 nan 0.000 0.489 35 G N -0.713 108.072 108.800 -0.025 0.000 2.356 35 G HA2 0.069 4.083 3.960 0.091 0.000 0.300 35 G HA3 0.069 4.083 3.960 0.091 0.000 0.300 35 G C -1.637 173.257 174.900 -0.010 0.000 1.331 35 G CA -1.014 44.069 45.100 -0.029 0.000 0.905 35 G HN -0.097 nan 8.290 nan 0.000 0.587 36 V N 0.358 120.266 119.914 -0.010 0.000 2.472 36 V HA 0.650 4.824 4.120 0.091 0.000 0.290 36 V C 0.122 176.226 176.094 0.016 0.000 1.037 36 V CA -0.514 61.782 62.300 -0.006 0.000 0.908 36 V CB 1.430 33.245 31.823 -0.014 0.000 0.985 36 V HN 0.602 nan 8.190 nan 0.000 0.454 37 I N 4.714 125.296 120.570 0.020 0.000 2.362 37 I HA 0.469 4.694 4.170 0.091 0.000 0.289 37 I C 0.293 176.439 176.117 0.048 0.000 0.994 37 I CA -0.412 60.914 61.300 0.043 0.000 1.158 37 I CB 1.349 39.375 38.000 0.044 0.000 1.315 37 I HN 0.491 nan 8.210 nan 0.000 0.451 38 R N 3.870 124.401 120.500 0.051 0.000 2.340 38 R HA 0.436 4.831 4.340 0.091 0.000 0.300 38 R C -0.066 176.273 176.300 0.066 0.000 1.069 38 R CA -0.278 55.850 56.100 0.047 0.000 0.984 38 R CB 0.975 31.295 30.300 0.034 0.000 1.003 38 R HN 0.668 nan 8.270 nan 0.000 0.459 39 T N 0.389 114.989 114.554 0.076 0.000 2.912 39 T HA 0.468 4.873 4.350 0.091 0.000 0.288 39 T C -2.642 172.093 174.700 0.058 0.000 1.030 39 T CA -2.871 59.285 62.100 0.094 0.000 1.020 39 T CB 2.121 71.082 68.868 0.155 0.000 1.056 39 T HN 0.192 nan 8.240 nan 0.000 0.480 40 P HA 0.386 nan 4.420 nan 0.000 0.264 40 P C -0.988 176.415 177.300 0.172 0.000 1.193 40 P CA -0.099 63.082 63.100 0.136 0.000 0.763 40 P CB 0.282 32.089 31.700 0.177 0.000 0.810 41 A N 3.751 126.698 122.820 0.210 0.000 2.337 41 A HA 0.665 5.039 4.320 0.091 0.000 0.329 41 A C -1.308 176.476 177.584 0.333 0.000 1.146 41 A CA -0.516 51.639 52.037 0.198 0.000 0.800 41 A CB 0.451 19.503 19.000 0.087 0.000 1.220 41 A HN 0.486 nan 8.150 nan 0.000 0.472 42 F N 2.431 122.475 119.950 0.158 0.000 2.444 42 F HA 0.656 5.235 4.527 0.087 0.000 0.342 42 F C -0.264 175.576 175.800 0.068 0.000 1.121 42 F CA -0.800 57.297 58.000 0.161 0.000 0.997 42 F CB 1.479 40.575 39.000 0.160 0.000 1.130 42 F HN 0.478 nan 8.300 nan 0.000 0.454 43 M N 8.676 127.842 119.600 -0.724 0.000 2.055 43 M HA 0.333 4.868 4.480 0.091 0.000 0.347 43 M C -2.437 173.398 176.300 -0.775 0.000 1.123 43 M CA -1.843 53.117 55.300 -0.567 0.000 1.035 43 M CB 1.102 33.446 32.600 -0.426 0.000 1.484 43 M HN 0.325 nan 8.290 nan 0.000 0.428 44 P HA 0.054 nan 4.420 nan 0.000 0.269 44 P C -0.774 176.355 177.300 -0.284 0.000 1.209 44 P CA -0.249 62.694 63.100 -0.262 0.000 0.776 44 P CB 0.537 32.164 31.700 -0.121 0.000 0.876 45 V N 2.977 122.774 119.914 -0.195 0.000 2.383 45 V HA 0.475 4.650 4.120 0.091 0.000 0.275 45 V C 1.058 177.074 176.094 -0.130 0.000 1.036 45 V CA -0.208 61.998 62.300 -0.157 0.000 0.889 45 V CB 0.971 32.736 31.823 -0.097 0.000 0.985 45 V HN 0.718 nan 8.190 nan 0.000 0.459 46 G N 3.034 111.745 108.800 -0.148 0.000 2.741 46 G HA2 0.574 4.589 3.960 0.091 0.000 0.336 46 G HA3 0.574 4.589 3.960 0.091 0.000 0.336 46 G C 0.232 175.094 174.900 -0.063 0.000 1.022 46 G CA 0.192 45.218 45.100 -0.123 0.000 1.193 46 G HN 0.921 nan 8.290 nan 0.000 0.455 47 T N 0.225 114.760 114.554 -0.031 0.000 2.780 47 T HA 0.630 5.035 4.350 0.091 0.000 0.294 47 T C 1.096 175.805 174.700 0.016 0.000 0.949 47 T CA 0.513 62.618 62.100 0.008 0.000 1.074 47 T CB 0.406 69.289 68.868 0.025 0.000 0.910 47 T HN 2.156 nan 8.240 nan 0.000 0.501 48 A N 2.408 125.248 122.820 0.034 0.000 2.930 48 A HA 0.347 4.722 4.320 0.091 0.000 0.273 48 A C 1.503 179.121 177.584 0.056 0.000 1.435 48 A CA 1.139 53.204 52.037 0.048 0.000 0.780 48 A CB -2.269 16.756 19.000 0.041 0.000 1.034 48 A HN 2.924 nan 8.150 nan 0.000 0.562 49 A N -2.758 120.091 122.820 0.049 0.000 2.822 49 A HA 0.246 4.621 4.320 0.091 0.000 0.287 49 A C 1.285 178.859 177.584 -0.017 0.000 1.479 49 A CA 2.447 54.518 52.037 0.055 0.000 0.779 49 A CB -2.273 16.857 19.000 0.215 0.000 1.022 49 A HN 3.152 nan 8.150 nan 0.000 0.532 50 T N -1.513 113.017 114.554 -0.040 0.000 3.097 50 T HA 0.494 4.899 4.350 0.091 0.000 0.332 50 T C -0.584 174.072 174.700 -0.073 0.000 1.269 50 T CA 0.251 62.315 62.100 -0.061 0.000 1.076 50 T CB 1.398 70.236 68.868 -0.049 0.000 1.209 50 T HN 1.168 nan 8.240 nan 0.000 0.474 51 V N 6.032 125.888 119.914 -0.095 0.000 2.427 51 V HA 0.314 4.489 4.120 0.091 0.000 0.268 51 V C 0.929 176.993 176.094 -0.050 0.000 1.046 51 V CA -0.540 61.704 62.300 -0.093 0.000 0.970 51 V CB 0.674 32.420 31.823 -0.128 0.000 1.001 51 V HN 0.929 nan 8.190 nan 0.000 0.476 52 K N 5.476 125.854 120.400 -0.037 0.000 2.473 52 K HA 0.120 4.494 4.320 0.091 0.000 0.277 52 K C 0.932 177.521 176.600 -0.018 0.000 1.052 52 K CA 0.789 57.063 56.287 -0.023 0.000 1.114 52 K CB -0.141 32.350 32.500 -0.015 0.000 0.869 52 K HN 1.301 nan 8.250 nan 0.000 0.481 53 A N 3.140 125.948 122.820 -0.019 0.000 2.847 53 A HA -0.171 4.204 4.320 0.091 0.000 0.263 53 A C -0.398 177.183 177.584 -0.006 0.000 1.391 53 A CA 1.276 53.303 52.037 -0.017 0.000 0.866 53 A CB -2.072 16.915 19.000 -0.021 0.000 1.057 53 A HN 0.617 nan 8.150 nan 0.000 0.673 54 L N -0.899 120.323 121.223 -0.003 0.000 2.410 54 L HA 0.434 4.829 4.340 0.091 0.000 0.270 54 L C 0.361 177.245 176.870 0.022 0.000 0.983 54 L CA -0.897 53.953 54.840 0.017 0.000 0.822 54 L CB 1.950 44.022 42.059 0.022 0.000 1.285 54 L HN 0.268 nan 8.230 nan 0.000 0.409 55 K N 2.759 123.184 120.400 0.041 0.000 2.319 55 K HA 0.140 4.515 4.320 0.091 0.000 0.265 55 K C -1.664 174.994 176.600 0.096 0.000 1.000 55 K CA -1.381 54.939 56.287 0.055 0.000 0.943 55 K CB 0.714 33.249 32.500 0.058 0.000 0.950 55 K HN 0.240 nan 8.250 nan 0.000 0.485 56 P HA -0.273 nan 4.420 nan 0.000 0.216 56 P C 0.866 178.341 177.300 0.292 0.000 1.150 56 P CA 1.427 64.694 63.100 0.279 0.000 0.843 56 P CB 0.092 31.995 31.700 0.337 0.000 0.787 57 E N -1.162 119.143 120.200 0.174 0.000 2.110 57 E HA -0.145 4.259 4.350 0.091 0.000 0.193 57 E C 1.348 178.032 176.600 0.141 0.000 0.988 57 E CA 1.559 58.038 56.400 0.132 0.000 0.804 57 E CB -1.472 28.279 29.700 0.084 0.000 0.745 57 E HN 0.153 nan 8.360 nan 0.000 0.458 58 T N 1.353 115.986 114.554 0.133 0.000 2.737 58 T HA -0.085 4.320 4.350 0.091 0.000 0.265 58 T C 2.135 176.924 174.700 0.148 0.000 1.038 58 T CA 1.356 63.533 62.100 0.128 0.000 1.144 58 T CB -0.282 68.648 68.868 0.105 0.000 0.866 58 T HN 0.040 nan 8.240 nan 0.000 0.434 59 V N 1.998 122.010 119.914 0.163 0.000 2.324 59 V HA -0.222 3.953 4.120 0.091 0.000 0.250 59 V C 2.632 178.889 176.094 0.272 0.000 1.060 59 V CA 1.940 64.341 62.300 0.168 0.000 1.042 59 V CB -0.627 31.245 31.823 0.081 0.000 0.650 59 V HN 0.292 nan 8.190 nan 0.000 0.450 60 R N 1.135 121.856 120.500 0.369 0.000 2.092 60 R HA 0.001 4.396 4.340 0.091 0.000 0.231 60 R C 2.064 178.472 176.300 0.180 0.000 1.119 60 R CA 1.723 58.007 56.100 0.307 0.000 0.970 60 R CB -0.872 29.530 30.300 0.170 0.000 0.864 60 R HN 0.427 nan 8.270 nan 0.000 0.440 61 A N -0.280 122.630 122.820 0.150 0.000 2.067 61 A HA -0.108 4.266 4.320 0.091 0.000 0.219 61 A C 2.040 179.699 177.584 0.126 0.000 1.158 61 A CA 1.711 53.820 52.037 0.119 0.000 0.661 61 A CB -1.049 18.017 19.000 0.110 0.000 0.801 61 A HN 0.626 nan 8.150 nan 0.000 0.452 62 T N -4.191 110.448 114.554 0.141 0.000 2.962 62 T HA 0.292 4.697 4.350 0.091 0.000 0.270 62 T C 1.462 176.242 174.700 0.134 0.000 1.088 62 T CA 1.476 63.657 62.100 0.137 0.000 1.127 62 T CB -0.162 68.786 68.868 0.134 0.000 0.883 62 T HN 1.615 nan 8.240 nan 0.000 0.493 63 G N 0.715 109.601 108.800 0.143 0.000 2.192 63 G HA2 0.126 4.140 3.960 0.091 0.000 0.193 63 G HA3 0.126 4.140 3.960 0.091 0.000 0.193 63 G C 0.219 175.216 174.900 0.162 0.000 0.999 63 G CA -0.169 45.010 45.100 0.132 0.000 0.659 63 G HN 1.068 nan 8.290 nan 0.000 0.503 64 A N 0.319 123.264 122.820 0.209 0.000 2.511 64 A HA 0.526 4.900 4.320 0.091 0.000 0.242 64 A C 1.043 178.817 177.584 0.316 0.000 1.069 64 A CA 1.001 53.183 52.037 0.242 0.000 0.763 64 A CB 0.311 19.436 19.000 0.208 0.000 1.001 64 A HN 0.157 nan 8.150 nan 0.000 0.498 65 D N 0.428 120.980 120.400 0.253 0.000 2.355 65 D HA 0.208 4.903 4.640 0.091 0.000 0.206 65 D C 0.190 176.700 176.300 0.349 0.000 1.010 65 D CA 0.887 55.027 54.000 0.234 0.000 0.875 65 D CB 0.413 41.292 40.800 0.132 0.000 0.966 65 D HN 0.565 nan 8.370 nan 0.000 0.512 66 I N 0.526 121.294 120.570 0.330 0.000 2.841 66 I HA 0.289 4.513 4.170 0.091 0.000 0.298 66 I C -1.657 174.444 176.117 -0.027 0.000 1.304 66 I CA -0.973 60.487 61.300 0.266 0.000 1.019 66 I CB 2.166 40.222 38.000 0.094 0.000 1.282 66 I HN -0.216 nan 8.210 nan 0.000 0.432 67 I N 4.109 124.536 120.570 -0.239 0.000 2.910 67 I HA 0.602 4.827 4.170 0.091 0.000 0.310 67 I C -1.738 174.188 176.117 -0.318 0.000 1.043 67 I CA -0.961 60.070 61.300 -0.449 0.000 1.053 67 I CB 2.044 39.543 38.000 -0.836 0.000 1.242 67 I HN 0.623 nan 8.210 nan 0.000 0.452 68 L N 2.506 123.552 121.223 -0.294 0.000 2.295 68 L HA 0.778 5.173 4.340 0.091 0.000 0.285 68 L C 0.102 176.868 176.870 -0.173 0.000 1.035 68 L CA -0.173 54.540 54.840 -0.211 0.000 0.806 68 L CB 1.344 43.291 42.059 -0.187 0.000 1.214 68 L HN 0.894 nan 8.230 nan 0.000 0.426 69 G N 2.471 111.195 108.800 -0.127 0.000 2.332 69 G HA2 0.217 4.232 3.960 0.091 0.000 0.310 69 G HA3 0.217 4.232 3.960 0.091 0.000 0.310 69 G C -0.621 174.260 174.900 -0.031 0.000 1.123 69 G CA -0.567 44.480 45.100 -0.087 0.000 0.873 69 G HN 0.618 nan 8.290 nan 0.000 0.460 70 N N 1.845 120.544 118.700 -0.002 0.000 2.719 70 N HA 0.151 4.946 4.740 0.091 0.000 0.243 70 N C 1.646 177.205 175.510 0.081 0.000 1.104 70 N CA -0.180 52.900 53.050 0.050 0.000 0.981 70 N CB 1.114 39.639 38.487 0.064 0.000 1.290 70 N HN 0.418 nan 8.380 nan 0.000 0.513 71 T N 0.540 115.148 114.554 0.089 0.000 2.653 71 T HA -0.250 4.155 4.350 0.091 0.000 0.268 71 T C 1.560 176.338 174.700 0.130 0.000 1.035 71 T CA 1.383 63.541 62.100 0.097 0.000 1.154 71 T CB -0.436 68.499 68.868 0.112 0.000 0.862 71 T HN 0.619 nan 8.240 nan 0.000 0.441 72 Y N 1.722 122.061 120.300 0.064 0.000 2.081 72 Y HA -0.297 4.307 4.550 0.090 0.000 0.280 72 Y C 2.899 178.849 175.900 0.084 0.000 1.163 72 Y CA 2.425 60.569 58.100 0.075 0.000 1.135 72 Y CB -1.123 37.363 38.460 0.043 0.000 0.970 72 Y HN 0.547 nan 8.280 nan 0.000 0.498 73 H N -0.316 118.801 119.070 0.080 0.000 2.353 73 H HA -0.085 4.525 4.556 0.091 0.000 0.300 73 H C 2.300 177.597 175.328 -0.052 0.000 1.090 73 H CA 1.821 57.853 56.048 -0.027 0.000 1.327 73 H CB -0.950 28.868 29.762 0.093 0.000 1.383 73 H HN 0.504 nan 8.280 nan 0.000 0.508 74 L N -0.323 120.896 121.223 -0.006 0.000 2.093 74 L HA -0.175 4.220 4.340 0.091 0.000 0.208 74 L C 3.528 180.369 176.870 -0.047 0.000 1.085 74 L CA 1.629 56.461 54.840 -0.014 0.000 0.755 74 L CB -0.834 41.226 42.059 0.002 0.000 0.904 74 L HN 0.692 nan 8.230 nan 0.000 0.435 75 M N -0.511 119.060 119.600 -0.047 0.000 2.149 75 M HA -0.142 4.393 4.480 0.091 0.000 0.261 75 M C 2.124 178.372 176.300 -0.086 0.000 1.064 75 M CA 2.036 57.306 55.300 -0.051 0.000 1.102 75 M CB -1.555 31.044 32.600 -0.003 0.000 1.369 75 M HN 0.281 nan 8.290 nan 0.000 0.408 76 L N -0.728 120.414 121.223 -0.136 0.000 2.202 76 L HA 0.252 4.646 4.340 0.091 0.000 0.205 76 L C 1.515 178.336 176.870 -0.083 0.000 1.083 76 L CA 0.871 55.632 54.840 -0.132 0.000 0.790 76 L CB -0.404 41.537 42.059 -0.196 0.000 0.942 76 L HN 0.704 nan 8.230 nan 0.000 0.452 77 R N 0.126 120.588 120.500 -0.063 0.000 2.536 77 R HA 0.366 4.761 4.340 0.091 0.000 0.269 77 R C -2.613 173.684 176.300 -0.004 0.000 1.113 77 R CA -1.038 55.044 56.100 -0.030 0.000 0.948 77 R CB -0.605 29.688 30.300 -0.012 0.000 1.237 77 R HN -0.200 nan 8.270 nan 0.000 0.441 78 P HA 0.177 nan 4.420 nan 0.000 0.249 78 P C 0.456 177.704 177.300 -0.086 0.000 1.241 78 P CA 1.054 64.128 63.100 -0.044 0.000 0.781 78 P CB 0.336 31.983 31.700 -0.087 0.000 1.088 79 G N -0.110 108.636 108.800 -0.089 0.000 2.911 79 G HA2 0.049 4.064 3.960 0.091 0.000 0.686 79 G HA3 0.049 4.064 3.960 0.091 0.000 0.686 79 G C 0.674 175.506 174.900 -0.112 0.000 1.136 79 G CA -0.453 44.593 45.100 -0.091 0.000 0.764 79 G HN 0.188 nan 8.290 nan 0.000 0.626 80 A N 1.254 124.021 122.820 -0.088 0.000 1.929 80 A HA 0.182 4.557 4.320 0.091 0.000 0.216 80 A C 2.096 179.619 177.584 -0.102 0.000 1.176 80 A CA 2.313 54.296 52.037 -0.090 0.000 0.628 80 A CB -0.326 18.641 19.000 -0.055 0.000 0.816 80 A HN 0.873 nan 8.150 nan 0.000 0.444 81 E N -0.284 119.866 120.200 -0.084 0.000 2.085 81 E HA -0.195 4.210 4.350 0.091 0.000 0.194 81 E C 2.130 178.669 176.600 -0.103 0.000 0.994 81 E CA 1.533 57.886 56.400 -0.079 0.000 0.801 81 E CB -0.277 29.387 29.700 -0.061 0.000 0.743 81 E HN 0.656 nan 8.360 nan 0.000 0.453 82 R N 0.415 120.842 120.500 -0.122 0.000 2.081 82 R HA -0.077 4.318 4.340 0.091 0.000 0.235 82 R C 2.196 178.363 176.300 -0.222 0.000 1.131 82 R CA 1.297 57.309 56.100 -0.146 0.000 0.960 82 R CB -0.315 29.900 30.300 -0.141 0.000 0.856 82 R HN 0.182 nan 8.270 nan 0.000 0.436 83 I N 0.926 121.318 120.570 -0.297 0.000 2.286 83 I HA -0.244 3.981 4.170 0.091 0.000 0.248 83 I C 2.560 178.540 176.117 -0.229 0.000 1.115 83 I CA 1.212 62.266 61.300 -0.409 0.000 1.392 83 I CB -0.409 37.343 38.000 -0.414 0.000 1.065 83 I HN 0.358 nan 8.210 nan 0.000 0.418 84 A N 1.196 123.920 122.820 -0.161 0.000 1.883 84 A HA -0.294 4.080 4.320 0.091 0.000 0.217 84 A C 2.644 180.174 177.584 -0.089 0.000 1.186 84 A CA 2.729 54.695 52.037 -0.118 0.000 0.624 84 A CB -1.024 17.910 19.000 -0.109 0.000 0.822 84 A HN 0.376 nan 8.150 nan 0.000 0.444 85 K N -0.912 119.436 120.400 -0.087 0.000 2.103 85 K HA -0.025 4.349 4.320 0.091 0.000 0.207 85 K C 1.688 178.259 176.600 -0.048 0.000 1.048 85 K CA 1.856 58.107 56.287 -0.059 0.000 0.930 85 K CB -0.961 31.505 32.500 -0.056 0.000 0.716 85 K HN 0.309 nan 8.250 nan 0.000 0.444 86 L N -0.852 120.327 121.223 -0.074 0.000 2.552 86 L HA 0.270 4.664 4.340 0.091 0.000 0.227 86 L C 1.858 178.737 176.870 0.015 0.000 1.146 86 L CA 1.487 56.311 54.840 -0.027 0.000 0.858 86 L CB -0.019 42.000 42.059 -0.067 0.000 0.969 86 L HN 0.702 nan 8.230 nan 0.000 0.451 87 G N -2.193 106.601 108.800 -0.010 0.000 2.205 87 G HA2 0.150 4.165 3.960 0.091 0.000 0.180 87 G HA3 0.150 4.165 3.960 0.091 0.000 0.180 87 G C 0.648 175.567 174.900 0.031 0.000 1.004 87 G CA -0.248 44.865 45.100 0.020 0.000 0.670 87 G HN 0.854 nan 8.290 nan 0.000 0.496 88 G N -1.491 107.308 108.800 -0.001 0.000 2.663 88 G HA2 0.207 4.221 3.960 0.091 0.000 0.686 88 G HA3 0.207 4.221 3.960 0.091 0.000 0.686 88 G C 0.413 175.370 174.900 0.095 0.000 1.246 88 G CA -0.077 45.039 45.100 0.027 0.000 0.795 88 G HN 1.481 nan 8.290 nan 0.000 0.627 89 L N 0.551 121.825 121.223 0.085 0.000 2.083 89 L HA 0.079 4.474 4.340 0.091 0.000 0.209 89 L C 2.482 179.435 176.870 0.139 0.000 1.083 89 L CA 3.047 57.948 54.840 0.102 0.000 0.752 89 L CB -0.989 41.062 42.059 -0.012 0.000 0.899 89 L HN 0.761 nan 8.230 nan 0.000 0.433 90 H N -1.632 117.527 119.070 0.148 0.000 2.293 90 H HA -0.137 4.473 4.556 0.090 0.000 0.300 90 H C 2.553 177.971 175.328 0.150 0.000 1.082 90 H CA 2.007 58.155 56.048 0.168 0.000 1.308 90 H CB -0.452 29.380 29.762 0.117 0.000 1.375 90 H HN 0.418 nan 8.280 nan 0.000 0.495 91 S N -0.329 115.528 115.700 0.261 0.000 2.356 91 S HA -0.208 4.317 4.470 0.091 0.000 0.223 91 S C 2.069 176.791 174.600 0.203 0.000 1.032 91 S CA 1.197 59.508 58.200 0.184 0.000 1.005 91 S CB -0.537 62.749 63.200 0.144 0.000 0.867 91 S HN 0.352 nan 8.310 nan 0.000 0.449 92 F N 3.100 123.083 119.950 0.056 0.000 2.065 92 F HA -0.103 4.483 4.527 0.099 0.000 0.298 92 F C 2.207 178.030 175.800 0.038 0.000 1.112 92 F CA 2.296 60.316 58.000 0.034 0.000 1.212 92 F CB -0.568 38.442 39.000 0.017 0.000 0.975 92 F HN 0.420 nan 8.300 nan 0.000 0.476 93 M N -1.739 117.890 119.600 0.049 0.000 2.502 93 M HA 0.422 4.957 4.480 0.091 0.000 0.243 93 M C 1.315 177.637 176.300 0.037 0.000 1.130 93 M CA 0.942 56.204 55.300 -0.063 0.000 1.055 93 M CB 0.105 32.700 32.600 -0.008 0.000 1.457 93 M HN 0.210 nan 8.290 nan 0.000 0.488 94 G N 1.373 110.236 108.800 0.105 0.000 2.171 94 G HA2 -0.234 3.781 3.960 0.091 0.000 0.238 94 G HA3 -0.234 3.781 3.960 0.091 0.000 0.238 94 G C -0.759 174.267 174.900 0.211 0.000 1.039 94 G CA 0.099 45.270 45.100 0.118 0.000 0.759 94 G HN 0.749 nan 8.290 nan 0.000 0.501 95 W N 1.748 123.074 121.300 0.044 0.000 2.411 95 W HA 0.517 5.221 4.660 0.073 0.000 0.317 95 W C 0.093 176.717 176.519 0.176 0.000 1.030 95 W CA -0.104 57.280 57.345 0.064 0.000 1.239 95 W CB 1.349 30.816 29.460 0.013 0.000 1.304 95 W HN 0.269 nan 8.180 nan 0.000 0.437 96 D N 3.532 123.799 120.400 -0.222 0.000 2.369 96 D HA 0.096 4.790 4.640 0.091 0.000 0.211 96 D C 0.385 176.527 176.300 -0.264 0.000 1.077 96 D CA 0.066 53.992 54.000 -0.124 0.000 0.842 96 D CB 0.309 41.026 40.800 -0.139 0.000 0.947 96 D HN 0.190 nan 8.370 nan 0.000 0.509 97 R N 0.262 120.351 120.500 -0.685 0.000 2.549 97 R HA 0.463 4.858 4.340 0.091 0.000 0.259 97 R C -2.399 174.029 176.300 0.214 0.000 1.095 97 R CA -1.956 53.915 56.100 -0.381 0.000 1.148 97 R CB 0.191 30.065 30.300 -0.710 0.000 1.181 97 R HN -0.033 nan 8.270 nan 0.000 0.571 98 P HA -0.032 nan 4.420 nan 0.000 0.266 98 P C -0.806 176.771 177.300 0.462 0.000 1.193 98 P CA 0.848 64.154 63.100 0.344 0.000 0.770 98 P CB 0.429 32.244 31.700 0.191 0.000 0.836 99 I N 2.721 123.491 120.570 0.332 0.000 2.498 99 I HA 0.352 4.576 4.170 0.091 0.000 0.290 99 I C -0.244 175.875 176.117 0.004 0.000 1.032 99 I CA -0.931 60.430 61.300 0.102 0.000 1.073 99 I CB 1.833 39.800 38.000 -0.054 0.000 1.251 99 I HN 0.183 nan 8.210 nan 0.000 0.426 100 L N 6.462 127.627 121.223 -0.096 0.000 2.295 100 L HA 0.584 4.978 4.340 0.091 0.000 0.285 100 L C -0.102 176.704 176.870 -0.107 0.000 1.035 100 L CA -0.047 54.702 54.840 -0.152 0.000 0.806 100 L CB 1.501 43.393 42.059 -0.279 0.000 1.214 100 L HN 0.698 nan 8.230 nan 0.000 0.426 101 T N -0.036 114.478 114.554 -0.066 0.000 2.797 101 T HA 0.368 4.773 4.350 0.091 0.000 0.279 101 T C -0.365 174.342 174.700 0.011 0.000 0.991 101 T CA -0.889 61.200 62.100 -0.018 0.000 0.979 101 T CB 1.634 70.510 68.868 0.013 0.000 0.943 101 T HN 0.515 nan 8.240 nan 0.000 0.444 102 D N 1.004 121.425 120.400 0.034 0.000 2.398 102 D HA 0.246 4.941 4.640 0.091 0.000 0.247 102 D C 1.319 177.680 176.300 0.102 0.000 1.227 102 D CA -0.557 53.479 54.000 0.060 0.000 0.980 102 D CB 1.343 42.172 40.800 0.048 0.000 1.106 102 D HN 0.586 nan 8.370 nan 0.000 0.493 103 S N -0.412 115.370 115.700 0.137 0.000 2.524 103 S HA 0.295 4.819 4.470 0.091 0.000 0.216 103 S C 1.545 176.331 174.600 0.309 0.000 0.987 103 S CA 0.453 58.793 58.200 0.233 0.000 0.909 103 S CB 0.527 63.915 63.200 0.314 0.000 0.781 103 S HN 0.834 nan 8.310 nan 0.000 0.521 104 G N 0.904 109.850 108.800 0.242 0.000 2.279 104 G HA2 -0.244 3.771 3.960 0.091 0.000 0.223 104 G HA3 -0.244 3.771 3.960 0.091 0.000 0.223 104 G C 1.094 176.113 174.900 0.198 0.000 1.015 104 G CA 0.102 45.358 45.100 0.259 0.000 0.621 104 G HN 0.842 nan 8.290 nan 0.000 0.506 105 G N 0.266 109.190 108.800 0.206 0.000 2.553 105 G HA2 -0.209 3.805 3.960 0.091 0.000 0.218 105 G HA3 -0.209 3.805 3.960 0.091 0.000 0.218 105 G C 1.423 176.289 174.900 -0.056 0.000 1.195 105 G CA 1.907 47.009 45.100 0.002 0.000 0.779 105 G HN 0.846 nan 8.290 nan 0.000 0.577 106 Y N 1.090 121.310 120.300 -0.134 0.000 2.069 106 Y HA -0.265 4.340 4.550 0.091 0.000 0.278 106 Y C 3.106 178.882 175.900 -0.206 0.000 1.175 106 Y CA 2.670 60.685 58.100 -0.142 0.000 1.134 106 Y CB -0.315 38.081 38.460 -0.107 0.000 0.965 106 Y HN 0.293 nan 8.280 nan 0.000 0.498 107 Q N -0.991 118.732 119.800 -0.129 0.000 2.172 107 Q HA -0.112 4.283 4.340 0.091 0.000 0.200 107 Q C 2.254 177.737 176.000 -0.861 0.000 0.964 107 Q CA 1.438 56.960 55.803 -0.468 0.000 0.855 107 Q CB -0.127 28.362 28.738 -0.414 0.000 0.918 107 Q HN 0.413 nan 8.270 nan 0.000 0.444 108 V N 0.240 119.747 119.914 -0.680 0.000 2.515 108 V HA -0.170 4.004 4.120 0.091 0.000 0.250 108 V C 1.137 176.977 176.094 -0.424 0.000 1.058 108 V CA 1.064 62.968 62.300 -0.661 0.000 1.064 108 V CB -0.237 31.215 31.823 -0.619 0.000 0.675 108 V HN 0.338 nan 8.190 nan 0.000 0.461 118 S N 0.098 115.937 115.700 0.233 0.000 2.656 118 S HA 0.526 5.050 4.470 0.091 0.000 0.273 118 S C 0.287 175.095 174.600 0.348 0.000 1.168 118 S CA -0.646 57.683 58.200 0.214 0.000 0.817 118 S CB 1.549 64.847 63.200 0.162 0.000 1.146 118 S HN 0.512 nan 8.310 nan 0.000 0.475 119 E N 0.333 120.703 120.200 0.284 0.000 2.265 119 E HA -0.052 4.353 4.350 0.091 0.000 0.196 119 E C 1.330 178.242 176.600 0.520 0.000 0.996 119 E CA 1.471 58.107 56.400 0.393 0.000 0.832 119 E CB -0.052 29.785 29.700 0.228 0.000 0.756 119 E HN 0.544 nan 8.360 nan 0.000 0.491 120 E N -0.776 119.606 120.200 0.303 0.000 2.250 120 E HA 0.199 4.604 4.350 0.091 0.000 0.192 120 E C 0.825 177.427 176.600 0.004 0.000 0.986 120 E CA 0.881 57.367 56.400 0.144 0.000 0.849 120 E CB 0.737 30.485 29.700 0.080 0.000 0.797 120 E HN 0.280 nan 8.360 nan 0.000 0.482 121 G N -0.637 108.240 108.800 0.129 0.000 2.441 121 G HA2 0.130 4.145 3.960 0.091 0.000 0.222 121 G HA3 0.130 4.145 3.960 0.091 0.000 0.222 121 G C -1.632 173.416 174.900 0.247 0.000 1.254 121 G CA -0.112 44.990 45.100 0.003 0.000 0.959 121 G HN 0.095 nan 8.290 nan 0.000 0.474 122 V N 1.108 121.160 119.914 0.230 0.000 2.638 122 V HA 0.791 4.965 4.120 0.091 0.000 0.306 122 V C 0.067 176.352 176.094 0.318 0.000 1.052 122 V CA 0.559 63.030 62.300 0.285 0.000 0.885 122 V CB 1.697 33.703 31.823 0.305 0.000 0.999 122 V HN 1.766 nan 8.190 nan 0.000 0.424 123 T N 4.381 119.105 114.554 0.284 0.000 2.867 123 T HA 0.865 5.270 4.350 0.091 0.000 0.282 123 T C -0.663 174.268 174.700 0.384 0.000 1.000 123 T CA -0.263 61.990 62.100 0.256 0.000 1.042 123 T CB 1.318 70.260 68.868 0.124 0.000 0.973 123 T HN 1.444 nan 8.240 nan 0.000 0.465 136 S N 3.172 118.486 115.700 -0.645 0.000 2.677 136 S HA 0.850 5.375 4.470 0.091 0.000 0.304 136 S C -2.424 171.510 174.600 -1.109 0.000 1.108 136 S CA -1.438 56.297 58.200 -0.775 0.000 0.944 136 S CB 2.204 65.168 63.200 -0.393 0.000 1.127 136 S HN 0.372 nan 8.310 nan 0.000 0.511 137 P HA -0.119 nan 4.420 nan 0.000 0.215 137 P C 0.981 178.114 177.300 -0.278 0.000 1.157 137 P CA 1.491 64.336 63.100 -0.424 0.000 0.874 137 P CB -0.025 31.562 31.700 -0.189 0.000 0.790 138 E N -0.956 119.105 120.200 -0.232 0.000 2.058 138 E HA -0.211 4.194 4.350 0.091 0.000 0.194 138 E C 2.163 178.674 176.600 -0.149 0.000 0.997 138 E CA 1.218 57.535 56.400 -0.138 0.000 0.801 138 E CB -0.585 29.048 29.700 -0.111 0.000 0.746 138 E HN 0.034 nan 8.360 nan 0.000 0.450 139 R N 0.283 120.652 120.500 -0.219 0.000 2.115 139 R HA 0.039 4.433 4.340 0.091 0.000 0.226 139 R C 2.236 178.441 176.300 -0.159 0.000 1.100 139 R CA 1.493 57.492 56.100 -0.169 0.000 0.980 139 R CB -0.749 29.448 30.300 -0.173 0.000 0.875 139 R HN 0.126 nan 8.270 nan 0.000 0.445 140 S N -0.139 115.398 115.700 -0.273 0.000 2.356 140 S HA -0.070 4.454 4.470 0.091 0.000 0.223 140 S C 1.780 176.372 174.600 -0.014 0.000 1.032 140 S CA 1.353 59.461 58.200 -0.155 0.000 1.005 140 S CB -0.232 62.839 63.200 -0.214 0.000 0.867 140 S HN 0.306 nan 8.310 nan 0.000 0.449 141 I N 1.986 122.553 120.570 -0.005 0.000 2.226 141 I HA -0.096 4.128 4.170 0.091 0.000 0.245 141 I C 2.549 178.710 176.117 0.073 0.000 1.100 141 I CA 1.389 62.737 61.300 0.080 0.000 1.374 141 I CB -1.597 36.465 38.000 0.104 0.000 1.057 141 I HN 0.520 nan 8.210 nan 0.000 0.413 142 E N 1.021 121.234 120.200 0.022 0.000 2.077 142 E HA -0.202 4.203 4.350 0.091 0.000 0.193 142 E C 2.425 179.071 176.600 0.077 0.000 0.989 142 E CA 1.095 57.524 56.400 0.047 0.000 0.800 142 E CB -0.005 29.697 29.700 0.002 0.000 0.746 142 E HN 0.433 nan 8.360 nan 0.000 0.452 143 I N 0.930 121.519 120.570 0.032 0.000 2.286 143 I HA -0.307 3.917 4.170 0.091 0.000 0.248 143 I C 2.509 178.650 176.117 0.041 0.000 1.115 143 I CA 1.264 62.579 61.300 0.024 0.000 1.392 143 I CB -0.195 37.812 38.000 0.013 0.000 1.065 143 I HN 0.183 nan 8.210 nan 0.000 0.418 144 Q N -0.635 119.209 119.800 0.073 0.000 2.167 144 Q HA -0.257 4.138 4.340 0.091 0.000 0.202 144 Q C 2.059 178.116 176.000 0.094 0.000 0.970 144 Q CA 1.518 57.370 55.803 0.082 0.000 0.855 144 Q CB -0.271 28.532 28.738 0.109 0.000 0.911 144 Q HN 0.590 nan 8.270 nan 0.000 0.438 145 H N 0.740 119.823 119.070 0.022 0.000 2.357 145 H HA -0.045 4.566 4.556 0.092 0.000 0.301 145 H C 1.750 177.077 175.328 -0.001 0.000 1.082 145 H CA 1.328 57.377 56.048 0.002 0.000 1.342 145 H CB -0.128 29.615 29.762 -0.030 0.000 1.389 145 H HN 0.111 nan 8.280 nan 0.000 0.511 146 L N -0.075 121.066 121.223 -0.136 0.000 2.131 146 L HA -0.145 4.249 4.340 0.091 0.000 0.210 146 L C 2.285 179.059 176.870 -0.161 0.000 1.092 146 L CA 0.916 55.637 54.840 -0.198 0.000 0.759 146 L CB -0.282 41.733 42.059 -0.074 0.000 0.903 146 L HN 0.338 nan 8.230 nan 0.000 0.435 147 L N -0.562 120.609 121.223 -0.087 0.000 2.291 147 L HA 0.035 4.430 4.340 0.091 0.000 0.214 147 L C 1.410 178.270 176.870 -0.017 0.000 1.120 147 L CA 0.686 55.494 54.840 -0.054 0.000 0.799 147 L CB -0.572 41.473 42.059 -0.024 0.000 0.925 147 L HN 0.484 nan 8.230 nan 0.000 0.446 148 G N 0.437 109.214 108.800 -0.039 0.000 2.171 148 G HA2 -0.274 3.741 3.960 0.091 0.000 0.238 148 G HA3 -0.274 3.741 3.960 0.091 0.000 0.238 148 G C 0.299 175.296 174.900 0.161 0.000 1.039 148 G CA 0.346 45.468 45.100 0.035 0.000 0.759 148 G HN 0.335 nan 8.290 nan 0.000 0.501 149 S N -0.713 115.058 115.700 0.117 0.000 2.572 149 S HA 0.355 4.879 4.470 0.091 0.000 0.279 149 S C 1.333 176.033 174.600 0.167 0.000 1.341 149 S CA 0.611 58.894 58.200 0.138 0.000 1.043 149 S CB 0.615 63.864 63.200 0.082 0.000 0.887 149 S HN 0.274 nan 8.310 nan 0.000 0.516 150 D N 2.543 123.046 120.400 0.171 0.000 2.216 150 D HA 0.151 4.846 4.640 0.091 0.000 0.208 150 D C 0.152 176.508 176.300 0.095 0.000 0.960 150 D CA 0.944 55.033 54.000 0.148 0.000 0.861 150 D CB 0.226 41.123 40.800 0.163 0.000 0.985 150 D HN 0.502 nan 8.370 nan 0.000 0.493 151 I N 2.144 122.707 120.570 -0.011 0.000 2.420 151 I HA 0.141 4.366 4.170 0.091 0.000 0.282 151 I C -0.538 175.480 176.117 -0.165 0.000 1.019 151 I CA -0.579 60.603 61.300 -0.196 0.000 1.130 151 I CB 2.415 40.114 38.000 -0.501 0.000 1.262 151 I HN -0.357 nan 8.210 nan 0.000 0.454 152 V N 6.698 126.574 119.914 -0.064 0.000 2.498 152 V HA 0.326 4.501 4.120 0.091 0.000 0.279 152 V C 0.489 176.557 176.094 -0.045 0.000 1.048 152 V CA -0.453 61.861 62.300 0.023 0.000 0.967 152 V CB 1.330 33.282 31.823 0.214 0.000 0.988 152 V HN 0.564 nan 8.190 nan 0.000 0.473 153 M N 3.790 123.390 119.600 0.000 0.000 2.233 153 M HA 0.478 5.012 4.480 0.091 0.000 0.355 153 M C 0.411 176.744 176.300 0.056 0.000 1.191 153 M CA -0.454 54.856 55.300 0.016 0.000 1.101 153 M CB 1.021 33.645 32.600 0.040 0.000 1.592 153 M HN 0.748 nan 8.290 nan 0.000 0.461 154 A N 3.226 126.050 122.820 0.007 0.000 2.507 154 A HA 0.196 4.571 4.320 0.091 0.000 0.235 154 A C -0.426 177.257 177.584 0.164 0.000 1.070 154 A CA -0.190 51.894 52.037 0.079 0.000 0.768 154 A CB -0.045 18.944 19.000 -0.020 0.000 1.011 154 A HN 0.752 nan 8.150 nan 0.000 0.502 155 F N 2.384 122.380 119.950 0.077 0.000 2.445 155 F HA 0.373 4.954 4.527 0.090 0.000 0.359 155 F C 0.241 176.197 175.800 0.260 0.000 1.101 155 F CA -0.155 57.905 58.000 0.100 0.000 1.177 155 F CB 0.456 39.448 39.000 -0.013 0.000 1.110 155 F HN 0.749 nan 8.300 nan 0.000 0.522 156 D N 3.746 123.996 120.400 -0.250 0.000 2.533 156 D HA 0.215 4.909 4.640 0.091 0.000 0.247 156 D C -1.455 174.753 176.300 -0.153 0.000 1.056 156 D CA -0.842 53.124 54.000 -0.057 0.000 1.054 156 D CB 1.294 42.060 40.800 -0.055 0.000 1.400 156 D HN 0.574 nan 8.370 nan 0.000 0.533 157 E N -0.071 120.061 120.200 -0.114 0.000 2.101 157 E HA 0.337 4.741 4.350 0.091 0.000 0.260 157 E C -0.949 175.595 176.600 -0.094 0.000 0.897 157 E CA -0.744 55.571 56.400 -0.142 0.000 0.744 157 E CB 0.781 30.291 29.700 -0.317 0.000 1.140 157 E HN 0.487 nan 8.360 nan 0.000 0.419 158 C N 3.950 123.225 119.300 -0.042 0.000 2.637 158 C HA 0.251 4.766 4.460 0.091 0.000 0.418 158 C C 0.405 175.392 174.990 -0.006 0.000 1.319 158 C CA 0.011 59.035 59.018 0.011 0.000 1.949 158 C CB -0.219 27.596 27.740 0.124 0.000 2.639 158 C HN 0.680 nan 8.230 nan 0.000 0.594 159 T N 8.686 123.249 114.554 0.015 0.000 2.771 159 T HA 0.368 4.773 4.350 0.091 0.000 0.291 159 T C -2.132 172.603 174.700 0.058 0.000 0.954 159 T CA -0.380 61.736 62.100 0.026 0.000 1.045 159 T CB 0.898 69.794 68.868 0.047 0.000 0.917 159 T HN 0.703 nan 8.240 nan 0.000 0.484 160 P HA 0.053 nan 4.420 nan 0.000 0.268 160 P C -1.223 176.148 177.300 0.119 0.000 1.208 160 P CA -0.287 62.847 63.100 0.056 0.000 0.777 160 P CB 0.454 32.163 31.700 0.014 0.000 0.875 161 Y N 3.579 123.880 120.300 0.002 0.000 2.341 161 Y HA 0.463 5.068 4.550 0.091 0.000 0.338 161 Y C -2.100 173.801 175.900 0.001 0.000 0.965 161 Y CA -2.178 55.923 58.100 0.002 0.000 1.108 161 Y CB 1.073 39.527 38.460 -0.009 0.000 1.180 161 Y HN 0.333 nan 8.280 nan 0.000 0.458 162 P HA 0.698 nan 4.420 nan 0.000 0.281 162 P C -1.771 175.413 177.300 -0.193 0.000 1.281 162 P CA -0.658 61.948 63.100 -0.823 0.000 0.811 162 P CB 1.654 32.854 31.700 -0.832 0.000 1.154 163 A N 0.157 122.971 122.820 -0.011 0.000 2.414 163 A HA 0.618 4.992 4.320 0.091 0.000 0.306 163 A C 0.122 177.825 177.584 0.199 0.000 1.054 163 A CA -0.515 51.587 52.037 0.109 0.000 0.724 163 A CB 0.885 19.993 19.000 0.181 0.000 1.267 163 A HN 0.676 nan 8.150 nan 0.000 0.418 164 T N 0.453 115.058 114.554 0.085 0.000 2.918 164 T HA 0.362 4.766 4.350 0.091 0.000 0.302 164 T C -1.788 172.867 174.700 -0.075 0.000 1.045 164 T CA -0.917 61.199 62.100 0.027 0.000 1.114 164 T CB 0.605 69.457 68.868 -0.026 0.000 0.965 164 T HN 0.274 nan 8.240 nan 0.000 0.540 165 P HA -0.158 nan 4.420 nan 0.000 0.216 165 P C 1.919 179.037 177.300 -0.303 0.000 1.150 165 P CA 1.317 64.022 63.100 -0.659 0.000 0.843 165 P CB -0.066 31.240 31.700 -0.656 0.000 0.787 166 S N -0.843 114.747 115.700 -0.183 0.000 2.355 166 S HA -0.206 4.318 4.470 0.091 0.000 0.222 166 S C 2.307 176.858 174.600 -0.081 0.000 1.031 166 S CA 1.788 59.919 58.200 -0.116 0.000 0.993 166 S CB -0.835 62.314 63.200 -0.085 0.000 0.859 166 S HN 0.017 nan 8.310 nan 0.000 0.453 167 R N 0.832 121.296 120.500 -0.059 0.000 2.092 167 R HA 0.341 4.735 4.340 0.091 0.000 0.231 167 R C 2.623 178.914 176.300 -0.015 0.000 1.119 167 R CA 1.818 57.899 56.100 -0.032 0.000 0.970 167 R CB -1.801 28.489 30.300 -0.016 0.000 0.864 167 R HN 0.715 nan 8.270 nan 0.000 0.440 168 A N 0.902 123.730 122.820 0.012 0.000 1.902 168 A HA 0.211 4.586 4.320 0.091 0.000 0.217 168 A C 2.827 180.421 177.584 0.016 0.000 1.181 168 A CA 1.984 54.065 52.037 0.073 0.000 0.623 168 A CB -0.889 18.250 19.000 0.232 0.000 0.818 168 A HN 0.922 nan 8.150 nan 0.000 0.443 169 A N -0.576 122.223 122.820 -0.035 0.000 1.877 169 A HA -0.083 4.292 4.320 0.091 0.000 0.216 169 A C 2.456 180.008 177.584 -0.053 0.000 1.186 169 A CA 2.128 54.137 52.037 -0.047 0.000 0.620 169 A CB -0.962 17.992 19.000 -0.077 0.000 0.822 169 A HN 0.455 nan 8.150 nan 0.000 0.443 170 S N -0.522 115.141 115.700 -0.061 0.000 2.368 170 S HA -0.147 4.377 4.470 0.091 0.000 0.225 170 S C 2.337 176.873 174.600 -0.107 0.000 1.030 170 S CA 1.516 59.671 58.200 -0.075 0.000 0.999 170 S CB -0.347 62.813 63.200 -0.067 0.000 0.844 170 S HN 0.679 nan 8.310 nan 0.000 0.459 171 S N 0.979 116.621 115.700 -0.096 0.000 2.357 171 S HA -0.013 4.512 4.470 0.091 0.000 0.221 171 S C 1.973 176.486 174.600 -0.144 0.000 1.031 171 S CA 0.960 59.080 58.200 -0.134 0.000 0.982 171 S CB -0.369 62.780 63.200 -0.085 0.000 0.853 171 S HN 0.404 nan 8.310 nan 0.000 0.458 172 M N 1.412 120.965 119.600 -0.079 0.000 2.080 172 M HA -0.138 4.396 4.480 0.091 0.000 0.260 172 M C 1.772 178.023 176.300 -0.081 0.000 1.068 172 M CA 1.902 57.166 55.300 -0.059 0.000 1.109 172 M CB -1.024 31.568 32.600 -0.012 0.000 1.342 172 M HN 0.408 nan 8.290 nan 0.000 0.405 173 E N -0.474 119.675 120.200 -0.085 0.000 2.077 173 E HA -0.245 4.159 4.350 0.091 0.000 0.193 173 E C 2.126 178.644 176.600 -0.136 0.000 0.989 173 E CA 1.540 57.891 56.400 -0.081 0.000 0.800 173 E CB -0.278 29.382 29.700 -0.067 0.000 0.746 173 E HN 0.517 nan 8.360 nan 0.000 0.452 174 R N 0.645 121.001 120.500 -0.241 0.000 2.081 174 R HA -0.121 4.274 4.340 0.091 0.000 0.235 174 R C 2.311 178.288 176.300 -0.538 0.000 1.131 174 R CA 1.711 57.536 56.100 -0.459 0.000 0.960 174 R CB -0.120 29.797 30.300 -0.638 0.000 0.856 174 R HN -0.016 nan 8.270 nan 0.000 0.436 175 S N 0.376 115.853 115.700 -0.371 0.000 2.370 175 S HA -0.131 4.394 4.470 0.091 0.000 0.226 175 S C 1.849 176.457 174.600 0.014 0.000 1.033 175 S CA 1.460 59.559 58.200 -0.168 0.000 1.011 175 S CB -0.085 63.046 63.200 -0.114 0.000 0.852 175 S HN 0.309 nan 8.310 nan 0.000 0.457 176 M N 0.994 120.593 119.600 -0.002 0.000 2.175 176 M HA 0.022 4.557 4.480 0.091 0.000 0.264 176 M C 2.040 178.417 176.300 0.128 0.000 1.063 176 M CA 1.248 56.593 55.300 0.076 0.000 1.119 176 M CB -1.182 31.450 32.600 0.053 0.000 1.377 176 M HN 0.253 nan 8.290 nan 0.000 0.415 177 R N -1.047 119.505 120.500 0.087 0.000 2.081 177 R HA -0.180 4.215 4.340 0.091 0.000 0.235 177 R C 2.082 178.592 176.300 0.350 0.000 1.131 177 R CA 1.334 57.534 56.100 0.167 0.000 0.960 177 R CB -0.213 30.155 30.300 0.114 0.000 0.856 177 R HN 0.382 nan 8.270 nan 0.000 0.436 178 W N 0.315 121.678 121.300 0.106 0.000 2.467 178 W HA 0.078 4.793 4.660 0.091 0.000 0.275 178 W C 2.284 178.899 176.519 0.161 0.000 1.239 178 W CA 0.437 57.871 57.345 0.148 0.000 1.266 178 W CB -0.763 28.795 29.460 0.164 0.000 1.112 178 W HN 0.161 nan 8.180 nan 0.000 0.576 179 A N 0.256 123.293 122.820 0.361 0.000 1.930 179 A HA -0.203 4.172 4.320 0.091 0.000 0.217 179 A C 2.037 179.842 177.584 0.369 0.000 1.175 179 A CA 2.129 54.364 52.037 0.330 0.000 0.627 179 A CB -0.584 18.583 19.000 0.278 0.000 0.815 179 A HN 0.086 nan 8.150 nan 0.000 0.443 180 K N 0.273 120.841 120.400 0.280 0.000 2.057 180 K HA -0.073 4.302 4.320 0.091 0.000 0.207 180 K C 2.048 178.749 176.600 0.168 0.000 1.049 180 K CA 1.692 58.094 56.287 0.191 0.000 0.931 180 K CB -0.371 32.218 32.500 0.148 0.000 0.714 180 K HN 0.449 nan 8.250 nan 0.000 0.440 181 R N -0.225 120.391 120.500 0.193 0.000 2.096 181 R HA -0.016 4.379 4.340 0.091 0.000 0.235 181 R C 2.395 178.774 176.300 0.132 0.000 1.127 181 R CA 1.514 57.698 56.100 0.140 0.000 0.968 181 R CB -0.249 30.129 30.300 0.130 0.000 0.861 181 R HN 0.143 nan 8.270 nan 0.000 0.440 182 S N 0.443 116.254 115.700 0.185 0.000 2.348 182 S HA -0.181 4.344 4.470 0.091 0.000 0.221 182 S C 1.800 176.522 174.600 0.204 0.000 1.033 182 S CA 1.451 59.768 58.200 0.195 0.000 1.010 182 S CB -0.226 63.119 63.200 0.243 0.000 0.891 182 S HN 0.219 nan 8.310 nan 0.000 0.442 183 R N 1.802 122.421 120.500 0.198 0.000 2.096 183 R HA -0.136 4.259 4.340 0.091 0.000 0.240 183 R C 1.535 177.906 176.300 0.120 0.000 1.139 183 R CA 2.087 58.246 56.100 0.097 0.000 0.952 183 R CB -0.766 29.502 30.300 -0.053 0.000 0.854 183 R HN 0.257 nan 8.270 nan 0.000 0.436 184 D N -0.237 120.221 120.400 0.096 0.000 2.144 184 D HA -0.078 4.617 4.640 0.091 0.000 0.200 184 D C 1.719 178.068 176.300 0.081 0.000 0.978 184 D CA 1.633 55.678 54.000 0.074 0.000 0.833 184 D CB -0.395 40.437 40.800 0.055 0.000 0.961 184 D HN 0.416 nan 8.370 nan 0.000 0.470 185 A N 0.360 123.235 122.820 0.093 0.000 1.898 185 A HA -0.152 4.222 4.320 0.091 0.000 0.216 185 A C 2.091 179.725 177.584 0.083 0.000 1.181 185 A CA 0.893 52.967 52.037 0.062 0.000 0.620 185 A CB -0.941 18.088 19.000 0.048 0.000 0.819 185 A HN 0.246 nan 8.150 nan 0.000 0.442 186 F N 1.284 121.233 119.950 -0.002 0.000 2.102 186 F HA -0.180 4.401 4.527 0.090 0.000 0.298 186 F C 1.670 177.454 175.800 -0.027 0.000 1.105 186 F CA 2.168 60.164 58.000 -0.007 0.000 1.239 186 F CB -0.154 38.865 39.000 0.031 0.000 0.991 186 F HN 0.225 nan 8.300 nan 0.000 0.474 187 D N -0.486 120.051 120.400 0.228 0.000 2.219 187 D HA -0.109 4.586 4.640 0.091 0.000 0.205 187 D C 2.311 178.598 176.300 -0.021 0.000 0.970 187 D CA 1.217 55.279 54.000 0.103 0.000 0.851 187 D CB -0.280 40.589 40.800 0.114 0.000 0.943 187 D HN 0.232 nan 8.370 nan 0.000 0.488 188 S N -0.261 115.423 115.700 -0.027 0.000 2.561 188 S HA -0.022 4.502 4.470 0.091 0.000 0.225 188 S C 1.076 175.611 174.600 -0.108 0.000 0.977 188 S CA -0.043 58.126 58.200 -0.053 0.000 0.926 188 S CB 0.296 63.475 63.200 -0.035 0.000 0.769 188 S HN 0.131 nan 8.310 nan 0.000 0.533 189 R N 1.379 121.772 120.500 -0.179 0.000 2.278 189 R HA 0.365 4.760 4.340 0.091 0.000 0.322 189 R C 1.215 177.355 176.300 -0.266 0.000 1.058 189 R CA -0.011 55.931 56.100 -0.263 0.000 0.991 189 R CB 0.105 30.165 30.300 -0.400 0.000 1.140 189 R HN 0.152 nan 8.270 nan 0.000 0.518 190 K N 2.531 122.826 120.400 -0.175 0.000 2.032 190 K HA -0.206 4.169 4.320 0.091 0.000 0.209 190 K C 2.012 178.532 176.600 -0.134 0.000 1.048 190 K CA 2.159 58.368 56.287 -0.130 0.000 0.927 190 K CB -1.174 31.279 32.500 -0.078 0.000 0.712 190 K HN 0.769 nan 8.250 nan 0.000 0.441 191 E N 0.599 120.728 120.200 -0.119 0.000 2.153 191 E HA -0.253 4.152 4.350 0.091 0.000 0.194 191 E C 2.058 178.603 176.600 -0.092 0.000 0.988 191 E CA 1.642 58.006 56.400 -0.061 0.000 0.811 191 E CB -0.579 29.136 29.700 0.024 0.000 0.746 191 E HN 0.841 nan 8.360 nan 0.000 0.466 192 Q N -0.831 118.834 119.800 -0.224 0.000 2.016 192 Q HA 0.030 4.425 4.340 0.091 0.000 0.200 192 Q C 2.522 178.186 176.000 -0.559 0.000 0.978 192 Q CA 1.401 56.998 55.803 -0.343 0.000 0.833 192 Q CB -0.274 28.136 28.738 -0.547 0.000 0.895 192 Q HN 0.549 nan 8.270 nan 0.000 0.427 193 A N 0.521 122.973 122.820 -0.615 0.000 2.019 193 A HA -0.204 4.170 4.320 0.091 0.000 0.219 193 A C 1.613 179.159 177.584 -0.064 0.000 1.164 193 A CA 1.645 53.439 52.037 -0.405 0.000 0.644 193 A CB -0.352 18.540 19.000 -0.181 0.000 0.805 193 A HN 0.515 nan 8.150 nan 0.000 0.449 194 E N -0.915 119.244 120.200 -0.068 0.000 2.340 194 E HA 0.010 4.414 4.350 0.091 0.000 0.194 194 E C 0.887 177.513 176.600 0.043 0.000 0.996 194 E CA 0.395 56.800 56.400 0.009 0.000 0.869 194 E CB 0.079 29.775 29.700 -0.006 0.000 0.835 194 E HN 0.576 nan 8.360 nan 0.000 0.493 195 N N -0.261 118.457 118.700 0.031 0.000 2.273 195 N HA 0.142 4.937 4.740 0.091 0.000 0.192 195 N C -0.063 175.513 175.510 0.110 0.000 1.132 195 N CA 0.149 53.235 53.050 0.060 0.000 0.887 195 N CB 1.396 39.903 38.487 0.032 0.000 1.048 195 N HN -0.048 nan 8.380 nan 0.000 0.490 196 A N 0.398 123.307 122.820 0.149 0.000 2.346 196 A HA 0.876 5.251 4.320 0.091 0.000 0.313 196 A C -0.884 176.941 177.584 0.401 0.000 1.140 196 A CA -0.505 51.681 52.037 0.249 0.000 0.826 196 A CB 1.488 20.634 19.000 0.245 0.000 1.332 196 A HN 0.086 nan 8.150 nan 0.000 0.457 197 A N -0.029 122.958 122.820 0.279 0.000 2.354 197 A HA 0.751 5.125 4.320 0.091 0.000 0.321 197 A C -1.048 176.454 177.584 -0.137 0.000 1.125 197 A CA -0.504 51.562 52.037 0.049 0.000 0.799 197 A CB 1.099 19.981 19.000 -0.196 0.000 1.293 197 A HN 0.921 nan 8.150 nan 0.000 0.452 198 L N 1.853 122.828 121.223 -0.414 0.000 2.325 198 L HA 0.577 4.972 4.340 0.091 0.000 0.281 198 L C -1.693 175.208 176.870 0.052 0.000 1.004 198 L CA -0.434 54.143 54.840 -0.439 0.000 0.823 198 L CB 1.165 42.651 42.059 -0.956 0.000 1.236 198 L HN 0.649 nan 8.230 nan 0.000 0.415 199 F N 1.833 121.613 119.950 -0.283 0.000 2.443 199 F HA 0.599 5.181 4.527 0.092 0.000 0.335 199 F C 0.916 176.318 175.800 -0.662 0.000 1.104 199 F CA -1.212 56.557 58.000 -0.384 0.000 1.013 199 F CB 1.915 40.772 39.000 -0.238 0.000 1.136 199 F HN 0.374 nan 8.300 nan 0.000 0.470 200 G N 2.504 110.651 108.800 -1.089 0.000 2.462 200 G HA2 0.660 4.675 3.960 0.091 0.000 0.319 200 G HA3 0.660 4.675 3.960 0.091 0.000 0.319 200 G C -1.023 173.555 174.900 -0.538 0.000 1.171 200 G CA -0.629 43.629 45.100 -1.404 0.000 0.920 200 G HN 0.514 nan 8.290 nan 0.000 0.499 201 I N 0.562 120.929 120.570 -0.338 0.000 2.410 201 I HA 0.223 4.448 4.170 0.091 0.000 0.286 201 I C 0.158 176.216 176.117 -0.098 0.000 1.009 201 I CA -0.540 60.659 61.300 -0.168 0.000 1.111 201 I CB 1.999 39.916 38.000 -0.138 0.000 1.262 201 I HN 0.431 nan 8.210 nan 0.000 0.443 202 Q N 6.017 125.780 119.800 -0.061 0.000 2.313 202 Q HA 0.200 4.594 4.340 0.091 0.000 0.266 202 Q C -0.847 175.133 176.000 -0.033 0.000 0.989 202 Q CA -0.037 55.750 55.803 -0.027 0.000 0.890 202 Q CB 1.077 29.805 28.738 -0.017 0.000 1.200 202 Q HN 0.530 nan 8.270 nan 0.000 0.396 203 Q N 1.255 121.048 119.800 -0.012 0.000 2.962 203 Q HA 0.573 4.968 4.340 0.091 0.000 0.282 203 Q C 0.045 176.067 176.000 0.036 0.000 1.058 203 Q CA -0.025 55.777 55.803 -0.002 0.000 0.854 203 Q CB 1.775 30.502 28.738 -0.018 0.000 1.441 203 Q HN 0.962 nan 8.270 nan 0.000 0.497 204 G N -0.422 108.416 108.800 0.064 0.000 2.234 204 G HA2 -0.156 3.859 3.960 0.091 0.000 0.153 204 G HA3 -0.156 3.859 3.960 0.091 0.000 0.153 204 G C 0.334 175.351 174.900 0.195 0.000 1.013 204 G CA 0.751 45.928 45.100 0.128 0.000 0.712 204 G HN 0.731 nan 8.290 nan 0.000 0.491 205 S N -2.092 113.688 115.700 0.132 0.000 3.736 205 S HA -0.353 4.172 4.470 0.091 0.000 0.627 205 S C 1.771 176.348 174.600 -0.037 0.000 2.426 205 S CA 3.278 61.531 58.200 0.087 0.000 4.022 205 S CB -1.173 62.148 63.200 0.200 0.000 0.237 205 S HN 1.970 nan 8.310 nan 0.000 0.967 206 V N -0.369 119.349 119.914 -0.328 0.000 3.444 206 V HA 0.537 4.711 4.120 0.091 0.000 0.308 206 V C 0.190 176.146 176.094 -0.231 0.000 1.371 206 V CA 0.197 62.323 62.300 -0.290 0.000 1.141 206 V CB -0.740 30.890 31.823 -0.322 0.000 1.037 206 V HN 0.453 nan 8.190 nan 0.000 0.433 207 F N 1.165 121.224 119.950 0.181 0.000 2.405 207 F HA 0.498 5.080 4.527 0.091 0.000 0.355 207 F C 1.560 177.355 175.800 -0.007 0.000 1.121 207 F CA -0.790 57.257 58.000 0.077 0.000 1.112 207 F CB 1.458 40.477 39.000 0.031 0.000 1.126 207 F HN 0.086 nan 8.300 nan 0.000 0.481 208 E N 2.771 122.878 120.200 -0.156 0.000 2.077 208 E HA -0.259 4.146 4.350 0.091 0.000 0.193 208 E C 1.906 178.389 176.600 -0.196 0.000 0.989 208 E CA 1.754 57.798 56.400 -0.594 0.000 0.800 208 E CB 0.070 29.125 29.700 -1.076 0.000 0.746 208 E HN 0.740 nan 8.360 nan 0.000 0.452 209 N N 0.662 119.305 118.700 -0.095 0.000 2.223 209 N HA -0.180 4.614 4.740 0.091 0.000 0.185 209 N C 1.765 177.274 175.510 -0.003 0.000 1.016 209 N CA 0.883 53.901 53.050 -0.052 0.000 0.863 209 N CB -0.369 38.090 38.487 -0.047 0.000 0.983 209 N HN 0.190 nan 8.380 nan 0.000 0.429 210 L N 1.097 122.352 121.223 0.053 0.000 2.131 210 L HA 0.116 4.511 4.340 0.091 0.000 0.206 210 L C 2.585 179.499 176.870 0.073 0.000 1.087 210 L CA 1.050 55.931 54.840 0.070 0.000 0.767 210 L CB -0.767 41.372 42.059 0.134 0.000 0.917 210 L HN 0.111 nan 8.230 nan 0.000 0.441 211 R N -0.665 119.899 120.500 0.106 0.000 2.096 211 R HA -0.199 4.195 4.340 0.091 0.000 0.235 211 R C 2.129 178.464 176.300 0.058 0.000 1.127 211 R CA 1.207 57.371 56.100 0.106 0.000 0.968 211 R CB -0.433 29.994 30.300 0.213 0.000 0.861 211 R HN 0.374 nan 8.270 nan 0.000 0.440 212 Q N 1.328 121.146 119.800 0.031 0.000 2.046 212 Q HA -0.159 4.235 4.340 0.091 0.000 0.200 212 Q C 1.969 177.972 176.000 0.005 0.000 0.975 212 Q CA 1.772 57.578 55.803 0.006 0.000 0.836 212 Q CB -0.053 28.674 28.738 -0.018 0.000 0.896 212 Q HN 0.409 nan 8.270 nan 0.000 0.428 213 Q N -0.721 119.083 119.800 0.008 0.000 2.084 213 Q HA -0.141 4.254 4.340 0.091 0.000 0.202 213 Q C 2.241 178.253 176.000 0.020 0.000 0.978 213 Q CA 1.471 57.280 55.803 0.009 0.000 0.844 213 Q CB -0.351 28.390 28.738 0.005 0.000 0.898 213 Q HN 0.331 nan 8.270 nan 0.000 0.426 214 S N 0.438 116.154 115.700 0.025 0.000 2.348 214 S HA -0.179 4.346 4.470 0.091 0.000 0.221 214 S C 2.067 176.689 174.600 0.036 0.000 1.033 214 S CA 1.146 59.365 58.200 0.032 0.000 1.010 214 S CB -0.322 62.895 63.200 0.029 0.000 0.891 214 S HN 0.474 nan 8.310 nan 0.000 0.442 215 A N 1.519 124.348 122.820 0.015 0.000 1.908 215 A HA -0.148 4.227 4.320 0.091 0.000 0.218 215 A C 1.866 179.446 177.584 -0.006 0.000 1.181 215 A CA 2.061 54.089 52.037 -0.016 0.000 0.627 215 A CB -0.943 18.023 19.000 -0.057 0.000 0.818 215 A HN 0.594 nan 8.150 nan 0.000 0.445 216 D N 0.004 120.406 120.400 0.004 0.000 2.144 216 D HA -0.008 4.686 4.640 0.091 0.000 0.200 216 D C 2.194 178.522 176.300 0.046 0.000 0.978 216 D CA 1.425 55.432 54.000 0.011 0.000 0.833 216 D CB -0.475 40.329 40.800 0.007 0.000 0.961 216 D HN 0.440 nan 8.370 nan 0.000 0.470 217 A N 0.591 123.448 122.820 0.062 0.000 1.930 217 A HA -0.089 4.285 4.320 0.091 0.000 0.217 217 A C 2.339 180.021 177.584 0.162 0.000 1.175 217 A CA 0.842 52.933 52.037 0.091 0.000 0.627 217 A CB -0.637 18.411 19.000 0.079 0.000 0.815 217 A HN 0.195 nan 8.150 nan 0.000 0.443 218 L N -1.070 120.280 121.223 0.212 0.000 2.131 218 L HA -0.069 4.326 4.340 0.091 0.000 0.206 218 L C 3.013 180.165 176.870 0.471 0.000 1.087 218 L CA 0.814 55.914 54.840 0.433 0.000 0.767 218 L CB -0.474 41.848 42.059 0.438 0.000 0.917 218 L HN 0.397 nan 8.230 nan 0.000 0.441 219 A N 0.402 123.364 122.820 0.238 0.000 1.972 219 A HA -0.205 4.169 4.320 0.091 0.000 0.219 219 A C 2.399 180.052 177.584 0.115 0.000 1.169 219 A CA 1.904 54.027 52.037 0.144 0.000 0.635 219 A CB -0.696 18.290 19.000 -0.023 0.000 0.810 219 A HN 0.438 nan 8.150 nan 0.000 0.446 220 E N 0.309 120.564 120.200 0.091 0.000 2.047 220 E HA -0.120 4.285 4.350 0.091 0.000 0.191 220 E C 1.840 178.453 176.600 0.022 0.000 0.987 220 E CA 1.363 57.793 56.400 0.050 0.000 0.799 220 E CB -0.832 28.895 29.700 0.046 0.000 0.752 220 E HN 0.701 nan 8.360 nan 0.000 0.449 221 I N -0.401 120.186 120.570 0.029 0.000 2.142 221 I HA 0.149 4.374 4.170 0.091 0.000 0.240 221 I C 1.567 177.531 176.117 -0.255 0.000 1.078 221 I CA 1.299 62.536 61.300 -0.106 0.000 1.343 221 I CB -0.380 37.563 38.000 -0.095 0.000 1.046 221 I HN 0.529 nan 8.210 nan 0.000 0.405 222 G N 0.685 109.355 108.800 -0.217 0.000 3.434 222 G HA2 -0.110 3.905 3.960 0.091 0.000 0.686 222 G HA3 -0.110 3.905 3.960 0.091 0.000 0.686 222 G C -0.875 173.659 174.900 -0.609 0.000 1.099 222 G CA -0.900 44.088 45.100 -0.188 0.000 0.931 222 G HN 0.056 nan 8.290 nan 0.000 0.520 223 F N 0.555 120.435 119.950 -0.118 0.000 2.650 223 F HA 0.565 5.147 4.527 0.091 0.000 0.320 223 F C 0.996 176.529 175.800 -0.445 0.000 1.091 223 F CA -0.976 56.772 58.000 -0.422 0.000 0.962 223 F CB 1.597 40.121 39.000 -0.794 0.000 1.363 223 F HN 0.332 nan 8.300 nan 0.000 0.482 224 D N 0.225 120.444 120.400 -0.302 0.000 2.234 224 D HA 0.205 4.899 4.640 0.091 0.000 0.205 224 D C 0.645 176.549 176.300 -0.659 0.000 0.962 224 D CA 0.952 54.653 54.000 -0.498 0.000 0.855 224 D CB 0.415 40.753 40.800 -0.771 0.000 0.951 224 D HN 0.594 nan 8.370 nan 0.000 0.500 225 G N -0.953 107.198 108.800 -1.082 0.000 2.623 225 G HA2 0.475 4.489 3.960 0.091 0.000 0.290 225 G HA3 0.475 4.489 3.960 0.091 0.000 0.290 225 G C -2.050 172.029 174.900 -1.368 0.000 1.437 225 G CA -0.737 43.436 45.100 -1.545 0.000 0.798 225 G HN -0.065 nan 8.290 nan 0.000 0.488 226 Y N 0.075 120.048 120.300 -0.545 0.000 2.338 226 Y HA 0.662 5.267 4.550 0.091 0.000 0.333 226 Y C 0.556 176.375 175.900 -0.137 0.000 0.968 226 Y CA -0.594 57.358 58.100 -0.247 0.000 1.123 226 Y CB 2.266 40.653 38.460 -0.123 0.000 1.165 226 Y HN 0.804 nan 8.280 nan 0.000 0.452 227 A N 2.419 125.232 122.820 -0.013 0.000 2.303 227 A HA 0.740 5.114 4.320 0.091 0.000 0.317 227 A C -0.879 176.641 177.584 -0.107 0.000 1.149 227 A CA -0.694 51.309 52.037 -0.057 0.000 0.822 227 A CB 0.712 19.627 19.000 -0.141 0.000 1.131 227 A HN 0.533 nan 8.150 nan 0.000 0.493 228 V N 2.669 122.490 119.914 -0.154 0.000 2.334 228 V HA 0.512 4.687 4.120 0.091 0.000 0.267 228 V C 1.008 176.996 176.094 -0.177 0.000 1.040 228 V CA 0.272 62.491 62.300 -0.135 0.000 0.866 228 V CB 0.517 32.272 31.823 -0.113 0.000 1.019 228 V HN 1.095 nan 8.190 nan 0.000 0.468 229 G N 2.636 111.349 108.800 -0.145 0.000 2.531 229 G HA2 0.561 4.575 3.960 0.091 0.000 0.313 229 G HA3 0.561 4.575 3.960 0.091 0.000 0.313 229 G C 0.842 175.685 174.900 -0.096 0.000 1.238 229 G CA -0.110 44.898 45.100 -0.153 0.000 0.994 229 G HN 1.501 nan 8.290 nan 0.000 0.493 230 G N -1.847 106.911 108.800 -0.069 0.000 2.153 230 G HA2 -0.209 3.806 3.960 0.091 0.000 0.252 230 G HA3 -0.209 3.806 3.960 0.091 0.000 0.252 230 G C 0.148 175.020 174.900 -0.046 0.000 0.994 230 G CA 0.799 45.887 45.100 -0.021 0.000 0.698 230 G HN 0.618 nan 8.290 nan 0.000 0.521 231 L N -1.867 119.308 121.223 -0.078 0.000 2.256 231 L HA 0.753 5.148 4.340 0.091 0.000 0.261 231 L C 1.492 178.314 176.870 -0.080 0.000 1.022 231 L CA -0.721 54.057 54.840 -0.103 0.000 0.828 231 L CB 1.681 43.679 42.059 -0.101 0.000 1.374 231 L HN 1.189 nan 8.230 nan 0.000 0.436 232 A N 0.514 123.282 122.820 -0.087 0.000 2.822 232 A HA -0.124 4.251 4.320 0.091 0.000 0.287 232 A C 0.267 177.846 177.584 -0.008 0.000 1.479 232 A CA 0.873 52.885 52.037 -0.042 0.000 0.779 232 A CB -2.244 16.750 19.000 -0.010 0.000 1.022 232 A HN 1.017 nan 8.150 nan 0.000 0.532 233 V N -4.524 115.368 119.914 -0.037 0.000 2.909 233 V HA 0.690 4.864 4.120 0.091 0.000 0.362 233 V C 1.301 177.420 176.094 0.042 0.000 1.356 233 V CA 0.492 62.814 62.300 0.037 0.000 1.195 233 V CB -0.284 31.587 31.823 0.081 0.000 1.256 233 V HN 2.391 nan 8.190 nan 0.000 0.567 234 G N 1.596 110.389 108.800 -0.012 0.000 2.163 234 G HA2 -0.228 3.787 3.960 0.091 0.000 0.213 234 G HA3 -0.228 3.787 3.960 0.091 0.000 0.213 234 G C 0.716 175.587 174.900 -0.048 0.000 0.991 234 G CA 0.353 45.473 45.100 0.033 0.000 0.653 234 G HN 0.750 nan 8.290 nan 0.000 0.518 235 E N 1.188 121.170 120.200 -0.363 0.000 2.371 235 E HA 0.379 4.784 4.350 0.091 0.000 0.194 235 E C 1.231 177.695 176.600 -0.226 0.000 1.012 235 E CA 1.269 57.335 56.400 -0.557 0.000 0.860 235 E CB -0.197 28.901 29.700 -1.003 0.000 0.811 235 E HN 2.048 nan 8.360 nan 0.000 0.502 236 G N 1.593 110.294 108.800 -0.166 0.000 2.705 236 G HA2 -0.298 3.717 3.960 0.091 0.000 0.686 236 G HA3 -0.298 3.717 3.960 0.091 0.000 0.686 236 G C 0.123 174.900 174.900 -0.205 0.000 1.285 236 G CA 0.063 45.082 45.100 -0.135 0.000 0.800 236 G HN 0.208 nan 8.290 nan 0.000 0.611 237 Q N -0.258 119.390 119.800 -0.252 0.000 2.084 237 Q HA -0.146 4.248 4.340 0.091 0.000 0.202 237 Q C 2.058 177.742 176.000 -0.527 0.000 0.978 237 Q CA 2.190 57.704 55.803 -0.483 0.000 0.844 237 Q CB -0.123 28.291 28.738 -0.539 0.000 0.898 237 Q HN 0.677 nan 8.270 nan 0.000 0.426 238 D N 0.367 120.591 120.400 -0.293 0.000 2.116 238 D HA -0.207 4.488 4.640 0.091 0.000 0.193 238 D C 1.715 177.960 176.300 -0.093 0.000 0.998 238 D CA 1.632 55.544 54.000 -0.146 0.000 0.836 238 D CB -0.174 40.583 40.800 -0.072 0.000 0.951 238 D HN 0.357 nan 8.370 nan 0.000 0.449 239 E N -0.077 120.051 120.200 -0.120 0.000 2.152 239 E HA -0.061 4.344 4.350 0.091 0.000 0.192 239 E C 2.052 178.572 176.600 -0.134 0.000 0.983 239 E CA 0.404 56.740 56.400 -0.107 0.000 0.818 239 E CB -0.135 29.491 29.700 -0.123 0.000 0.758 239 E HN 0.210 nan 8.360 nan 0.000 0.467 240 M N -0.584 118.915 119.600 -0.168 0.000 2.117 240 M HA -0.141 4.393 4.480 0.091 0.000 0.262 240 M C 1.119 177.446 176.300 0.045 0.000 1.065 240 M CA 1.399 56.632 55.300 -0.112 0.000 1.114 240 M CB -0.090 32.435 32.600 -0.125 0.000 1.361 240 M HN 0.136 nan 8.290 nan 0.000 0.408 241 F N 0.447 120.339 119.950 -0.096 0.000 2.186 241 F HA -0.091 4.490 4.527 0.090 0.000 0.299 241 F C 2.667 178.384 175.800 -0.139 0.000 1.090 241 F CA 1.286 59.236 58.000 -0.084 0.000 1.307 241 F CB -1.330 37.647 39.000 -0.038 0.000 1.019 241 F HN 0.273 nan 8.300 nan 0.000 0.489 242 R N 0.335 120.868 120.500 0.054 0.000 2.091 242 R HA -0.136 4.258 4.340 0.091 0.000 0.238 242 R C 2.117 178.200 176.300 -0.362 0.000 1.136 242 R CA 1.652 57.712 56.100 -0.067 0.000 0.959 242 R CB -0.401 29.891 30.300 -0.013 0.000 0.856 242 R HN 0.128 nan 8.270 nan 0.000 0.437 243 V N 1.368 121.023 119.914 -0.431 0.000 2.358 243 V HA -0.225 3.949 4.120 0.091 0.000 0.246 243 V C 2.402 178.008 176.094 -0.813 0.000 1.047 243 V CA 1.521 63.291 62.300 -0.883 0.000 1.035 243 V CB -0.395 31.182 31.823 -0.410 0.000 0.658 243 V HN 0.341 nan 8.190 nan 0.000 0.452 244 L N -0.146 120.863 121.223 -0.356 0.000 2.043 244 L HA -0.240 4.155 4.340 0.091 0.000 0.212 244 L C 2.445 179.173 176.870 -0.236 0.000 1.075 244 L CA 1.682 56.390 54.840 -0.220 0.000 0.752 244 L CB -0.867 41.154 42.059 -0.064 0.000 0.891 244 L HN 0.355 nan 8.230 nan 0.000 0.432 245 D N 0.234 120.488 120.400 -0.243 0.000 2.133 245 D HA -0.230 4.465 4.640 0.091 0.000 0.192 245 D C 1.868 178.133 176.300 -0.060 0.000 1.001 245 D CA 1.898 55.819 54.000 -0.130 0.000 0.844 245 D CB -0.187 40.569 40.800 -0.074 0.000 0.944 245 D HN 0.508 nan 8.370 nan 0.000 0.447 246 F N -0.582 119.366 119.950 -0.004 0.000 2.656 246 F HA 0.351 4.933 4.527 0.092 0.000 0.291 246 F C 2.163 177.945 175.800 -0.030 0.000 1.122 246 F CA -0.097 57.895 58.000 -0.012 0.000 1.427 246 F CB -0.563 38.435 39.000 -0.003 0.000 1.125 246 F HN -0.245 nan 8.300 nan 0.000 0.583 247 S N 1.104 116.811 115.700 0.011 0.000 2.362 247 S HA -0.057 4.468 4.470 0.091 0.000 0.221 247 S C 2.192 176.763 174.600 -0.048 0.000 1.032 247 S CA 1.179 59.418 58.200 0.064 0.000 0.973 247 S CB -0.563 62.612 63.200 -0.042 0.000 0.849 247 S HN 0.245 nan 8.310 nan 0.000 0.465 248 V N 2.897 122.746 119.914 -0.108 0.000 2.343 248 V HA -0.089 4.086 4.120 0.091 0.000 0.247 248 V C -1.003 174.973 176.094 -0.198 0.000 1.051 248 V CA 1.584 63.767 62.300 -0.194 0.000 1.036 248 V CB -1.858 29.877 31.823 -0.145 0.000 0.654 248 V HN 0.331 nan 8.190 nan 0.000 0.451 249 P HA -0.097 nan 4.420 nan 0.000 0.228 249 P C 1.589 178.851 177.300 -0.064 0.000 1.151 249 P CA 1.278 64.348 63.100 -0.050 0.000 0.770 249 P CB -0.133 31.570 31.700 0.005 0.000 0.786 250 M N -1.950 117.604 119.600 -0.075 0.000 2.447 250 M HA 0.021 4.555 4.480 0.091 0.000 0.264 250 M C 0.674 176.884 176.300 -0.150 0.000 1.095 250 M CA 0.666 55.921 55.300 -0.074 0.000 1.125 250 M CB -0.322 32.258 32.600 -0.033 0.000 1.389 250 M HN -0.109 nan 8.290 nan 0.000 0.459 251 L N 0.675 121.755 121.223 -0.240 0.000 2.418 251 L HA 0.272 4.667 4.340 0.091 0.000 0.265 251 L C -2.057 174.650 176.870 -0.271 0.000 1.143 251 L CA -2.226 52.394 54.840 -0.367 0.000 0.809 251 L CB -0.442 41.328 42.059 -0.480 0.000 1.124 251 L HN -0.225 nan 8.230 nan 0.000 0.456 252 P HA -0.069 nan 4.420 nan 0.000 0.262 252 P C -0.078 177.310 177.300 0.147 0.000 1.182 252 P CA 0.306 63.339 63.100 -0.112 0.000 0.761 252 P CB 0.506 32.110 31.700 -0.160 0.000 0.795 253 D N 2.507 122.992 120.400 0.141 0.000 2.178 253 D HA -0.180 4.515 4.640 0.091 0.000 0.202 253 D C 0.992 177.409 176.300 0.196 0.000 0.974 253 D CA 1.210 55.335 54.000 0.208 0.000 0.841 253 D CB -0.032 40.837 40.800 0.114 0.000 0.953 253 D HN 0.382 nan 8.370 nan 0.000 0.478 254 D N -0.916 119.592 120.400 0.179 0.000 2.328 254 D HA -0.002 4.693 4.640 0.091 0.000 0.221 254 D C -0.084 176.438 176.300 0.370 0.000 1.072 254 D CA 0.104 54.222 54.000 0.197 0.000 0.850 254 D CB 0.054 40.932 40.800 0.130 0.000 0.922 254 D HN 0.017 nan 8.370 nan 0.000 0.516 255 K N 0.709 121.304 120.400 0.325 0.000 2.328 255 K HA 0.458 4.833 4.320 0.091 0.000 0.246 255 K C -2.858 173.613 176.600 -0.214 0.000 0.955 255 K CA -2.314 54.109 56.287 0.226 0.000 0.817 255 K CB 1.608 34.282 32.500 0.291 0.000 1.208 255 K HN -0.130 nan 8.250 nan 0.000 0.432 256 P HA 0.044 nan 4.420 nan 0.000 0.266 256 P C -0.961 176.130 177.300 -0.350 0.000 1.195 256 P CA 0.289 62.868 63.100 -0.868 0.000 0.768 256 P CB 0.164 31.433 31.700 -0.717 0.000 0.838 257 H N 1.463 120.423 119.070 -0.183 0.000 2.551 257 H HA 0.323 4.934 4.556 0.091 0.000 0.321 257 H C -0.800 174.496 175.328 -0.054 0.000 1.028 257 H CA -0.713 55.284 56.048 -0.085 0.000 1.215 257 H CB 0.664 30.391 29.762 -0.057 0.000 1.414 257 H HN 0.412 nan 8.280 nan 0.000 0.480 258 Y N 4.071 124.346 120.300 -0.043 0.000 2.335 258 Y HA 0.305 4.910 4.550 0.092 0.000 0.338 258 Y C -1.542 174.275 175.900 -0.138 0.000 0.977 258 Y CA -1.960 56.073 58.100 -0.112 0.000 1.114 258 Y CB 0.905 39.385 38.460 0.034 0.000 1.182 258 Y HN 0.512 nan 8.280 nan 0.000 0.463 259 L N 7.874 129.001 121.223 -0.160 0.000 2.259 259 L HA 0.444 4.838 4.340 0.091 0.000 0.288 259 L C -0.726 175.975 176.870 -0.282 0.000 1.051 259 L CA -0.404 54.301 54.840 -0.224 0.000 0.824 259 L CB 0.200 42.214 42.059 -0.076 0.000 1.206 259 L HN 0.694 nan 8.230 nan 0.000 0.429 260 M N 5.202 124.459 119.600 -0.572 0.000 2.217 260 M HA 0.310 4.844 4.480 0.091 0.000 0.352 260 M C 1.360 177.519 176.300 -0.234 0.000 1.376 260 M CA 0.649 55.604 55.300 -0.575 0.000 1.107 260 M CB 0.294 32.494 32.600 -0.666 0.000 1.723 260 M HN 0.861 nan 8.290 nan 0.000 0.461 261 G N 2.359 111.102 108.800 -0.096 0.000 2.176 261 G HA2 -0.182 3.832 3.960 0.091 0.000 0.253 261 G HA3 -0.182 3.832 3.960 0.091 0.000 0.253 261 G C -0.152 174.796 174.900 0.080 0.000 0.979 261 G CA -0.250 44.822 45.100 -0.047 0.000 0.641 261 G HN 0.576 nan 8.290 nan 0.000 0.530 262 V N 0.495 120.518 119.914 0.182 0.000 2.435 262 V HA 0.904 5.079 4.120 0.091 0.000 0.290 262 V C 0.824 177.165 176.094 0.412 0.000 1.030 262 V CA 0.750 63.216 62.300 0.278 0.000 0.881 262 V CB 1.149 33.166 31.823 0.325 0.000 0.983 262 V HN 1.656 nan 8.190 nan 0.000 0.445 263 G N 4.092 113.095 108.800 0.340 0.000 2.351 263 G HA2 0.155 4.170 3.960 0.091 0.000 0.279 263 G HA3 0.155 4.170 3.960 0.091 0.000 0.279 263 G C -1.126 173.898 174.900 0.206 0.000 1.297 263 G CA -1.069 44.170 45.100 0.231 0.000 0.886 263 G HN 0.553 nan 8.290 nan 0.000 0.493 264 K N 1.112 121.613 120.400 0.167 0.000 2.469 264 K HA 0.185 4.559 4.320 0.091 0.000 0.274 264 K C -1.563 175.022 176.600 -0.025 0.000 0.983 264 K CA -0.481 55.893 56.287 0.145 0.000 0.974 264 K CB 0.995 33.624 32.500 0.216 0.000 0.913 264 K HN 0.071 nan 8.250 nan 0.000 0.493 265 P HA -0.247 nan 4.420 nan 0.000 0.215 265 P C 0.422 177.588 177.300 -0.224 0.000 1.157 265 P CA 1.482 64.313 63.100 -0.448 0.000 0.874 265 P CB 0.085 31.470 31.700 -0.525 0.000 0.790 266 D N -0.695 119.729 120.400 0.040 0.000 2.149 266 D HA -0.190 4.505 4.640 0.091 0.000 0.198 266 D C 1.296 177.758 176.300 0.269 0.000 0.990 266 D CA 1.203 55.386 54.000 0.304 0.000 0.839 266 D CB -1.167 39.975 40.800 0.569 0.000 0.948 266 D HN 0.158 nan 8.370 nan 0.000 0.460 267 D N 0.725 121.240 120.400 0.192 0.000 2.117 267 D HA -0.030 4.664 4.640 0.091 0.000 0.198 267 D C 2.402 178.823 176.300 0.203 0.000 0.982 267 D CA 0.333 54.488 54.000 0.258 0.000 0.828 267 D CB -0.224 40.676 40.800 0.166 0.000 0.967 267 D HN 0.310 nan 8.370 nan 0.000 0.464 268 I N 0.409 120.931 120.570 -0.080 0.000 2.179 268 I HA -0.241 3.983 4.170 0.091 0.000 0.242 268 I C 2.396 178.408 176.117 -0.175 0.000 1.088 268 I CA 0.650 61.681 61.300 -0.449 0.000 1.357 268 I CB -0.171 37.387 38.000 -0.737 0.000 1.051 268 I HN -0.105 nan 8.210 nan 0.000 0.409 269 V N 1.030 120.888 119.914 -0.093 0.000 2.255 269 V HA -0.262 3.912 4.120 0.091 0.000 0.247 269 V C 2.576 178.757 176.094 0.145 0.000 1.051 269 V CA 2.340 64.673 62.300 0.056 0.000 1.018 269 V CB -1.493 30.296 31.823 -0.056 0.000 0.641 269 V HN 0.594 nan 8.190 nan 0.000 0.445 270 G N -0.819 108.047 108.800 0.109 0.000 2.432 270 G HA2 -0.151 3.864 3.960 0.091 0.000 0.219 270 G HA3 -0.151 3.864 3.960 0.091 0.000 0.219 270 G C 1.700 176.451 174.900 -0.248 0.000 1.135 270 G CA 1.000 45.967 45.100 -0.221 0.000 0.767 270 G HN 0.626 nan 8.290 nan 0.000 0.550 271 A N 0.116 122.991 122.820 0.091 0.000 1.929 271 A HA 0.171 4.545 4.320 0.091 0.000 0.216 271 A C 2.552 180.290 177.584 0.255 0.000 1.176 271 A CA 1.484 53.651 52.037 0.218 0.000 0.628 271 A CB -0.456 18.863 19.000 0.531 0.000 0.816 271 A HN 0.215 nan 8.150 nan 0.000 0.444 272 V N 0.417 120.530 119.914 0.332 0.000 2.407 272 V HA -0.270 3.905 4.120 0.091 0.000 0.248 272 V C 2.269 178.491 176.094 0.212 0.000 1.055 272 V CA 2.226 64.681 62.300 0.258 0.000 1.049 272 V CB -0.848 31.062 31.823 0.146 0.000 0.662 272 V HN 0.639 nan 8.190 nan 0.000 0.455 273 E N -0.221 120.163 120.200 0.307 0.000 2.333 273 E HA -0.175 4.229 4.350 0.091 0.000 0.198 273 E C 1.901 178.562 176.600 0.101 0.000 1.007 273 E CA 0.727 57.299 56.400 0.286 0.000 0.845 273 E CB -0.084 29.686 29.700 0.117 0.000 0.766 273 E HN 0.548 nan 8.360 nan 0.000 0.507 274 R N -0.852 119.671 120.500 0.039 0.000 2.468 274 R HA 0.152 4.547 4.340 0.091 0.000 0.280 274 R C 0.685 177.016 176.300 0.052 0.000 0.963 274 R CA 0.414 56.515 56.100 0.002 0.000 1.083 274 R CB 1.070 31.321 30.300 -0.081 0.000 1.200 274 R HN 0.179 nan 8.270 nan 0.000 0.541 275 G N 0.775 109.636 108.800 0.103 0.000 2.144 275 G HA2 -0.188 3.827 3.960 0.091 0.000 0.218 275 G HA3 -0.188 3.827 3.960 0.091 0.000 0.218 275 G C 0.025 175.055 174.900 0.217 0.000 0.988 275 G CA -0.610 44.586 45.100 0.160 0.000 0.659 275 G HN 0.105 nan 8.290 nan 0.000 0.522 276 I N 1.509 122.163 120.570 0.140 0.000 2.428 276 I HA 0.329 4.553 4.170 0.091 0.000 0.289 276 I C 0.472 176.580 176.117 -0.014 0.000 1.019 276 I CA -0.339 60.988 61.300 0.045 0.000 1.351 276 I CB 1.252 39.219 38.000 -0.056 0.000 1.412 276 I HN 0.043 nan 8.210 nan 0.000 0.513 277 D N 5.017 125.346 120.400 -0.118 0.000 2.454 277 D HA 0.210 4.905 4.640 0.091 0.000 0.214 277 D C 0.220 176.435 176.300 -0.142 0.000 1.088 277 D CA 0.710 54.660 54.000 -0.084 0.000 0.855 277 D CB 1.074 41.798 40.800 -0.127 0.000 1.025 277 D HN 0.407 nan 8.370 nan 0.000 0.502 278 M N 0.057 119.431 119.600 -0.377 0.000 2.470 278 M HA 0.439 4.974 4.480 0.091 0.000 0.285 278 M C -1.593 174.423 176.300 -0.473 0.000 1.213 278 M CA -0.562 54.573 55.300 -0.274 0.000 0.901 278 M CB 3.039 35.510 32.600 -0.215 0.000 1.718 278 M HN -0.302 nan 8.290 nan 0.000 0.469 279 F N 0.048 120.075 119.950 0.128 0.000 2.613 279 F HA 0.606 5.187 4.527 0.090 0.000 0.310 279 F C -0.906 174.837 175.800 -0.095 0.000 1.085 279 F CA -0.776 57.332 58.000 0.180 0.000 0.945 279 F CB 2.056 41.234 39.000 0.296 0.000 1.298 279 F HN 0.642 nan 8.300 nan 0.000 0.455 280 D N -0.064 120.423 120.400 0.145 0.000 2.756 280 D HA 0.637 5.331 4.640 0.091 0.000 0.226 280 D C -1.701 174.611 176.300 0.021 0.000 1.186 280 D CA -0.465 53.411 54.000 -0.207 0.000 0.845 280 D CB 2.173 42.914 40.800 -0.099 0.000 1.610 280 D HN 0.764 nan 8.370 nan 0.000 0.465 281 C N 2.062 121.361 119.300 -0.002 0.000 3.006 281 C HA 0.780 5.295 4.460 0.091 0.000 0.359 281 C C -0.787 174.256 174.990 0.088 0.000 1.103 281 C CA -0.338 58.770 59.018 0.150 0.000 1.286 281 C CB 0.552 28.465 27.740 0.288 0.000 1.694 281 C HN 0.955 nan 8.230 nan 0.000 0.511 282 V N 4.853 124.802 119.914 0.059 0.000 2.481 282 V HA 0.813 4.987 4.120 0.091 0.000 0.286 282 V C 0.890 177.018 176.094 0.057 0.000 1.042 282 V CA 0.493 62.818 62.300 0.042 0.000 0.928 282 V CB 1.128 32.974 31.823 0.037 0.000 0.986 282 V HN 2.668 nan 8.190 nan 0.000 0.462 283 L N 2.586 123.837 121.223 0.046 0.000 3.923 283 L HA 0.045 4.440 4.340 0.091 0.000 0.406 283 L C -1.303 175.620 176.870 0.088 0.000 0.926 283 L CA 0.324 55.202 54.840 0.062 0.000 1.583 283 L CB -2.923 39.186 42.059 0.083 0.000 1.816 283 L HN 0.921 nan 8.230 nan 0.000 0.508 292 Q N 1.198 120.912 119.800 -0.143 0.000 2.286 292 Q HA 0.603 4.998 4.340 0.091 0.000 0.267 292 Q C -0.226 175.575 176.000 -0.330 0.000 1.028 292 Q CA 0.057 55.709 55.803 -0.252 0.000 0.901 292 Q CB 0.902 29.478 28.738 -0.270 0.000 1.183 292 Q HN 0.332 nan 8.270 nan 0.000 0.392 293 A N 4.793 127.374 122.820 -0.398 0.000 2.318 293 A HA 0.566 4.941 4.320 0.091 0.000 0.317 293 A C -1.277 175.994 177.584 -0.522 0.000 1.159 293 A CA -0.655 51.186 52.037 -0.328 0.000 0.799 293 A CB 0.571 19.410 19.000 -0.269 0.000 1.194 293 A HN 0.732 nan 8.150 nan 0.000 0.479 294 F N 1.753 121.573 119.950 -0.217 0.000 2.443 294 F HA 0.501 5.081 4.527 0.088 0.000 0.353 294 F C 1.402 176.673 175.800 -0.883 0.000 1.101 294 F CA 0.801 58.438 58.000 -0.604 0.000 1.226 294 F CB 1.618 40.110 39.000 -0.845 0.000 1.140 294 F HN 0.645 nan 8.300 nan 0.000 0.557 295 T N -1.510 112.662 114.554 -0.637 0.000 2.883 295 T HA 0.266 4.671 4.350 0.091 0.000 0.296 295 T C 0.118 174.711 174.700 -0.179 0.000 1.117 295 T CA -0.920 60.900 62.100 -0.466 0.000 1.006 295 T CB 0.788 69.551 68.868 -0.174 0.000 1.191 295 T HN 0.594 nan 8.240 nan 0.000 0.508 296 W N 0.271 121.775 121.300 0.340 0.000 2.525 296 W HA 0.134 4.848 4.660 0.090 0.000 0.259 296 W C 1.125 177.733 176.519 0.149 0.000 1.253 296 W CA 0.014 57.606 57.345 0.412 0.000 1.262 296 W CB 0.117 29.776 29.460 0.332 0.000 1.122 296 W HN 0.658 nan 8.180 nan 0.000 0.607 297 D N -0.084 120.416 120.400 0.167 0.000 2.336 297 D HA 0.252 4.947 4.640 0.091 0.000 0.228 297 D C 1.115 177.233 176.300 -0.302 0.000 1.120 297 D CA 0.913 54.891 54.000 -0.037 0.000 0.839 297 D CB -0.004 40.795 40.800 -0.003 0.000 0.932 297 D HN 0.122 nan 8.370 nan 0.000 0.509 298 G N 2.365 110.815 108.800 -0.584 0.000 2.661 298 G HA2 -0.160 3.855 3.960 0.091 0.000 0.685 298 G HA3 -0.160 3.855 3.960 0.091 0.000 0.685 298 G C -3.010 171.544 174.900 -0.576 0.000 1.298 298 G CA -1.145 43.282 45.100 -1.121 0.000 0.855 298 G HN -0.097 nan 8.290 nan 0.000 0.560 299 P HA 0.571 nan 4.420 nan 0.000 0.274 299 P C 0.131 177.256 177.300 -0.293 0.000 1.231 299 P CA -0.182 62.678 63.100 -0.400 0.000 0.790 299 P CB 0.923 32.398 31.700 -0.375 0.000 0.951 300 I N -1.502 118.892 120.570 -0.292 0.000 2.892 300 I HA 0.575 4.799 4.170 0.091 0.000 0.306 300 I C -0.495 175.525 176.117 -0.161 0.000 1.078 300 I CA -1.107 60.096 61.300 -0.162 0.000 1.032 300 I CB 2.335 40.218 38.000 -0.195 0.000 1.229 300 I HN 0.090 nan 8.210 nan 0.000 0.435 301 N N 3.351 122.052 118.700 0.002 0.000 2.501 301 N HA 0.241 5.036 4.740 0.091 0.000 0.245 301 N C 0.313 175.874 175.510 0.084 0.000 0.974 301 N CA -0.399 52.647 53.050 -0.007 0.000 0.941 301 N CB 1.669 40.168 38.487 0.021 0.000 1.122 301 N HN 0.832 nan 8.380 nan 0.000 0.507 302 I N 4.297 124.820 120.570 -0.079 0.000 2.700 302 I HA -0.092 4.132 4.170 0.091 0.000 0.261 302 I C 1.946 178.208 176.117 0.242 0.000 1.219 302 I CA 1.018 62.276 61.300 -0.070 0.000 1.463 302 I CB -0.013 37.876 38.000 -0.184 0.000 1.092 302 I HN 0.492 nan 8.210 nan 0.000 0.452 303 R N 0.233 120.815 120.500 0.137 0.000 2.237 303 R HA -0.066 4.329 4.340 0.091 0.000 0.219 303 R C 0.961 177.428 176.300 0.278 0.000 1.080 303 R CA 0.048 56.209 56.100 0.101 0.000 0.995 303 R CB -0.595 29.703 30.300 -0.004 0.000 0.875 303 R HN 0.369 nan 8.270 nan 0.000 0.462 304 N N 1.117 120.021 118.700 0.339 0.000 2.412 304 N HA -0.069 4.725 4.740 0.091 0.000 0.258 304 N C 0.737 176.343 175.510 0.160 0.000 1.236 304 N CA 0.296 53.464 53.050 0.196 0.000 0.882 304 N CB 1.149 39.673 38.487 0.063 0.000 1.066 304 N HN 0.119 nan 8.380 nan 0.000 0.465 305 A N 5.058 127.923 122.820 0.075 0.000 2.076 305 A HA -0.203 4.172 4.320 0.091 0.000 0.220 305 A C 1.945 179.406 177.584 -0.204 0.000 1.160 305 A CA 1.347 53.386 52.037 0.003 0.000 0.653 305 A CB -0.333 18.671 19.000 0.006 0.000 0.801 305 A HN 0.902 nan 8.150 nan 0.000 0.455 306 R N -1.876 118.424 120.500 -0.334 0.000 2.328 306 R HA -0.018 4.377 4.340 0.091 0.000 0.207 306 R C 0.473 176.432 176.300 -0.569 0.000 1.056 306 R CA 1.224 57.041 56.100 -0.471 0.000 1.016 306 R CB -0.494 29.449 30.300 -0.595 0.000 0.872 306 R HN 0.418 nan 8.270 nan 0.000 0.471 307 F N 1.526 121.328 119.950 -0.247 0.000 2.727 307 F HA 0.163 4.747 4.527 0.095 0.000 0.302 307 F C 2.215 177.720 175.800 -0.492 0.000 1.097 307 F CA 0.083 57.913 58.000 -0.284 0.000 1.330 307 F CB 0.409 39.310 39.000 -0.165 0.000 1.084 307 F HN 0.101 nan 8.300 nan 0.000 0.578 308 S N -0.176 115.185 115.700 -0.564 0.000 2.419 308 S HA -0.158 4.366 4.470 0.091 0.000 0.233 308 S C 1.225 175.762 174.600 -0.105 0.000 1.016 308 S CA 1.370 59.292 58.200 -0.464 0.000 0.974 308 S CB -0.307 62.760 63.200 -0.222 0.000 0.786 308 S HN 0.537 nan 8.310 nan 0.000 0.492 309 E N 0.513 120.671 120.200 -0.070 0.000 2.812 309 E HA 0.196 4.601 4.350 0.091 0.000 0.211 309 E C -1.067 175.545 176.600 0.019 0.000 0.986 309 E CA -0.257 56.139 56.400 -0.007 0.000 1.119 309 E CB 0.437 30.129 29.700 -0.014 0.000 1.046 309 E HN 0.340 nan 8.360 nan 0.000 0.474 310 D N 1.113 121.541 120.400 0.047 0.000 2.336 310 D HA 0.075 4.770 4.640 0.091 0.000 0.249 310 D C 0.714 177.063 176.300 0.083 0.000 1.213 310 D CA 0.002 54.053 54.000 0.085 0.000 0.870 310 D CB 0.998 41.910 40.800 0.188 0.000 1.076 310 D HN 0.167 nan 8.370 nan 0.000 0.483 311 L N 3.179 124.439 121.223 0.063 0.000 2.558 311 L HA 0.065 4.460 4.340 0.091 0.000 0.225 311 L C 1.284 178.188 176.870 0.056 0.000 1.128 311 L CA 0.203 55.079 54.840 0.060 0.000 0.868 311 L CB -0.073 42.010 42.059 0.041 0.000 1.006 311 L HN 0.161 nan 8.230 nan 0.000 0.454 312 K N 1.596 122.029 120.400 0.054 0.000 2.380 312 K HA 0.104 4.478 4.320 0.091 0.000 0.267 312 K C -2.123 174.498 176.600 0.035 0.000 0.990 312 K CA -1.444 54.870 56.287 0.045 0.000 0.946 312 K CB -0.052 32.476 32.500 0.047 0.000 0.937 312 K HN -0.119 nan 8.250 nan 0.000 0.491 313 P HA -0.033 nan 4.420 nan 0.000 0.275 313 P C 0.755 178.020 177.300 -0.059 0.000 1.266 313 P CA -0.472 62.637 63.100 0.015 0.000 0.793 313 P CB 0.519 32.244 31.700 0.042 0.000 1.074 314 L N 0.019 121.151 121.223 -0.152 0.000 1.997 314 L HA -0.126 4.269 4.340 0.091 0.000 0.216 314 L C 1.071 177.805 176.870 -0.226 0.000 1.074 314 L CA 2.081 56.725 54.840 -0.326 0.000 0.763 314 L CB -1.614 40.027 42.059 -0.698 0.000 0.890 314 L HN 0.579 nan 8.230 nan 0.000 0.434 315 D N -3.195 117.147 120.400 -0.097 0.000 2.619 315 D HA 0.206 4.901 4.640 0.091 0.000 0.241 315 D C 0.904 177.278 176.300 0.123 0.000 1.087 315 D CA 0.353 54.390 54.000 0.063 0.000 0.851 315 D CB 1.545 42.464 40.800 0.199 0.000 1.474 315 D HN 0.034 nan 8.370 nan 0.000 0.478 316 S N 2.170 117.958 115.700 0.146 0.000 2.453 316 S HA -0.046 4.478 4.470 0.091 0.000 0.231 316 S C 1.009 175.696 174.600 0.146 0.000 1.005 316 S CA 0.631 58.908 58.200 0.127 0.000 0.949 316 S CB -0.055 63.212 63.200 0.113 0.000 0.774 316 S HN 0.625 nan 8.310 nan 0.000 0.510 317 E N -0.259 120.068 120.200 0.212 0.000 2.399 317 E HA 0.185 4.589 4.350 0.091 0.000 0.205 317 E C 0.480 177.093 176.600 0.023 0.000 0.906 317 E CA -0.225 56.264 56.400 0.148 0.000 0.998 317 E CB 0.450 30.255 29.700 0.174 0.000 1.002 317 E HN 0.485 nan 8.360 nan 0.000 0.501 318 C N 2.184 121.587 119.300 0.173 0.000 2.465 318 C HA -0.074 4.441 4.460 0.091 0.000 0.402 318 C C 1.216 176.232 174.990 0.044 0.000 1.448 318 C CA 0.245 59.338 59.018 0.125 0.000 1.589 318 C CB -0.603 27.348 27.740 0.352 0.000 2.535 318 C HN 0.438 nan 8.230 nan 0.000 0.600 319 H N 3.482 122.690 119.070 0.229 0.000 2.539 319 H HA 0.159 4.767 4.556 0.088 0.000 0.269 319 H C 1.319 176.742 175.328 0.158 0.000 0.980 319 H CA 0.141 56.286 56.048 0.162 0.000 1.152 319 H CB -0.251 29.586 29.762 0.126 0.000 1.407 319 H HN 0.872 nan 8.280 nan 0.000 0.564 320 C N 0.134 119.595 119.300 0.268 0.000 2.656 320 C HA 0.558 5.073 4.460 0.091 0.000 0.391 320 C C 2.284 177.408 174.990 0.225 0.000 1.300 320 C CA -0.072 59.092 59.018 0.243 0.000 2.302 320 C CB 0.449 28.345 27.740 0.260 0.000 2.655 320 C HN 0.521 nan 8.230 nan 0.000 0.656 321 A N 2.081 125.027 122.820 0.209 0.000 2.024 321 A HA -0.038 4.336 4.320 0.091 0.000 0.220 321 A C 2.042 179.782 177.584 0.260 0.000 1.164 321 A CA 2.221 54.375 52.037 0.194 0.000 0.643 321 A CB -0.852 18.271 19.000 0.205 0.000 0.806 321 A HN 1.057 nan 8.150 nan 0.000 0.451 322 V N -1.365 118.758 119.914 0.349 0.000 2.358 322 V HA -0.265 3.909 4.120 0.091 0.000 0.246 322 V C 2.434 178.733 176.094 0.343 0.000 1.047 322 V CA 1.929 64.520 62.300 0.485 0.000 1.035 322 V CB -0.948 31.100 31.823 0.375 0.000 0.658 322 V HN 0.687 nan 8.190 nan 0.000 0.452 323 C N -0.138 119.307 119.300 0.240 0.000 2.481 323 C HA 0.017 4.531 4.460 0.091 0.000 0.275 323 C C 3.214 178.267 174.990 0.106 0.000 1.419 323 C CA 0.851 59.964 59.018 0.158 0.000 1.773 323 C CB -1.220 26.622 27.740 0.171 0.000 1.862 323 C HN 0.721 nan 8.230 nan 0.000 0.530 324 Q N 0.659 120.512 119.800 0.088 0.000 2.172 324 Q HA -0.020 4.375 4.340 0.091 0.000 0.200 324 Q C 2.051 177.991 176.000 -0.101 0.000 0.964 324 Q CA 2.084 57.894 55.803 0.012 0.000 0.855 324 Q CB -0.499 28.246 28.738 0.012 0.000 0.918 324 Q HN 0.776 nan 8.270 nan 0.000 0.444 325 K N -2.077 118.204 120.400 -0.198 0.000 2.424 325 K HA 0.340 4.714 4.320 0.091 0.000 0.198 325 K C 0.500 176.762 176.600 -0.564 0.000 1.190 325 K CA 0.284 56.224 56.287 -0.578 0.000 0.935 325 K CB 0.445 32.193 32.500 -1.253 0.000 1.087 325 K HN 0.588 nan 8.250 nan 0.000 0.524 326 W N 0.773 122.104 121.300 0.052 0.000 2.820 326 W HA 0.550 5.237 4.660 0.045 0.000 0.350 326 W C 0.123 176.685 176.519 0.072 0.000 1.116 326 W CA -0.809 56.579 57.345 0.071 0.000 1.146 326 W CB 1.692 31.259 29.460 0.179 0.000 1.433 326 W HN 0.269 nan 8.180 nan 0.000 0.561 327 S N 0.321 116.222 115.700 0.335 0.000 2.687 327 S HA 0.433 4.958 4.470 0.091 0.000 0.283 327 S C 0.963 175.678 174.600 0.191 0.000 1.170 327 S CA -0.604 57.718 58.200 0.202 0.000 1.008 327 S CB 2.232 65.526 63.200 0.157 0.000 1.026 327 S HN 0.480 nan 8.310 nan 0.000 0.541 328 R N 0.625 121.176 120.500 0.084 0.000 2.113 328 R HA -0.174 4.221 4.340 0.091 0.000 0.244 328 R C 2.555 178.928 176.300 0.121 0.000 1.142 328 R CA 1.780 57.891 56.100 0.018 0.000 0.953 328 R CB -1.132 29.139 30.300 -0.047 0.000 0.860 328 R HN 0.844 nan 8.270 nan 0.000 0.438 329 A N 0.129 123.043 122.820 0.156 0.000 1.908 329 A HA -0.235 4.140 4.320 0.091 0.000 0.218 329 A C 1.999 179.756 177.584 0.288 0.000 1.181 329 A CA 1.417 53.566 52.037 0.186 0.000 0.627 329 A CB -0.727 18.357 19.000 0.140 0.000 0.818 329 A HN 0.480 nan 8.150 nan 0.000 0.445 330 Y N 0.330 120.723 120.300 0.154 0.000 2.200 330 Y HA -0.103 4.497 4.550 0.082 0.000 0.290 330 Y C 1.947 177.937 175.900 0.150 0.000 1.137 330 Y CA 1.494 59.694 58.100 0.167 0.000 1.163 330 Y CB -0.268 38.301 38.460 0.182 0.000 0.988 330 Y HN 0.266 nan 8.280 nan 0.000 0.518 331 I N -0.754 119.837 120.570 0.035 0.000 2.439 331 I HA -0.266 3.959 4.170 0.091 0.000 0.251 331 I C 2.380 178.436 176.117 -0.102 0.000 1.139 331 I CA 1.504 62.718 61.300 -0.144 0.000 1.438 331 I CB -0.554 37.398 38.000 -0.080 0.000 1.085 331 I HN 0.270 nan 8.210 nan 0.000 0.427 332 H N 0.626 119.660 119.070 -0.061 0.000 2.289 332 H HA -0.329 4.282 4.556 0.090 0.000 0.296 332 H C 2.376 177.692 175.328 -0.020 0.000 1.091 332 H CA 2.592 58.632 56.048 -0.012 0.000 1.274 332 H CB -0.234 29.579 29.762 0.085 0.000 1.364 332 H HN 0.449 nan 8.280 nan 0.000 0.490 333 H N -0.646 118.398 119.070 -0.043 0.000 2.321 333 H HA -0.101 4.508 4.556 0.089 0.000 0.300 333 H C 2.050 177.243 175.328 -0.225 0.000 1.087 333 H CA 1.761 57.740 56.048 -0.115 0.000 1.319 333 H CB -0.443 29.320 29.762 0.002 0.000 1.379 333 H HN 0.337 nan 8.280 nan 0.000 0.501 334 L N 0.412 121.340 121.223 -0.492 0.000 2.013 334 L HA -0.182 4.213 4.340 0.091 0.000 0.212 334 L C 2.364 178.994 176.870 -0.401 0.000 1.073 334 L CA 1.332 55.847 54.840 -0.541 0.000 0.753 334 L CB -0.888 40.855 42.059 -0.528 0.000 0.890 334 L HN 0.477 nan 8.230 nan 0.000 0.432 335 I N -0.906 119.471 120.570 -0.321 0.000 2.252 335 I HA -0.234 3.990 4.170 0.091 0.000 0.245 335 I C 2.570 178.533 176.117 -0.256 0.000 1.102 335 I CA 1.109 62.260 61.300 -0.248 0.000 1.385 335 I CB -0.897 36.983 38.000 -0.199 0.000 1.064 335 I HN 0.316 nan 8.210 nan 0.000 0.414 336 R N 0.637 120.941 120.500 -0.326 0.000 2.148 336 R HA -0.042 4.352 4.340 0.091 0.000 0.227 336 R C 2.084 178.238 176.300 -0.243 0.000 1.103 336 R CA 1.212 57.145 56.100 -0.278 0.000 0.983 336 R CB -0.215 29.883 30.300 -0.335 0.000 0.874 336 R HN 0.311 nan 8.270 nan 0.000 0.451 337 A N 0.112 122.733 122.820 -0.332 0.000 2.235 337 A HA 0.158 4.533 4.320 0.091 0.000 0.208 337 A C 1.411 178.872 177.584 -0.205 0.000 1.172 337 A CA 0.746 52.608 52.037 -0.292 0.000 0.786 337 A CB -0.218 18.502 19.000 -0.468 0.000 0.804 337 A HN 0.428 nan 8.150 nan 0.000 0.479 338 G N -0.417 108.267 108.800 -0.192 0.000 2.179 338 G HA2 -0.227 3.788 3.960 0.091 0.000 0.257 338 G HA3 -0.227 3.788 3.960 0.091 0.000 0.257 338 G C -0.166 174.650 174.900 -0.141 0.000 1.010 338 G CA 0.351 45.366 45.100 -0.142 0.000 0.736 338 G HN 0.500 nan 8.290 nan 0.000 0.513 339 E N -0.660 119.429 120.200 -0.185 0.000 2.338 339 E HA 0.353 4.758 4.350 0.091 0.000 0.272 339 E C 1.796 178.311 176.600 -0.141 0.000 1.029 339 E CA -0.582 55.721 56.400 -0.160 0.000 0.872 339 E CB 0.761 30.341 29.700 -0.201 0.000 1.015 339 E HN 0.281 nan 8.360 nan 0.000 0.417 340 I N 2.142 122.650 120.570 -0.103 0.000 2.286 340 I HA -0.291 3.933 4.170 0.091 0.000 0.248 340 I C 2.200 178.252 176.117 -0.108 0.000 1.115 340 I CA 0.639 61.886 61.300 -0.089 0.000 1.392 340 I CB -0.147 37.816 38.000 -0.061 0.000 1.065 340 I HN 0.405 nan 8.210 nan 0.000 0.418 341 L N 1.127 122.275 121.223 -0.125 0.000 2.187 341 L HA -0.126 4.268 4.340 0.091 0.000 0.213 341 L C 2.250 178.990 176.870 -0.216 0.000 1.100 341 L CA 2.027 56.769 54.840 -0.163 0.000 0.765 341 L CB -1.186 40.773 42.059 -0.166 0.000 0.904 341 L HN 0.207 nan 8.230 nan 0.000 0.437 342 G N -1.071 107.592 108.800 -0.227 0.000 2.433 342 G HA2 -0.272 3.743 3.960 0.091 0.000 0.216 342 G HA3 -0.272 3.743 3.960 0.091 0.000 0.216 342 G C 1.618 176.424 174.900 -0.158 0.000 1.186 342 G CA 0.834 45.795 45.100 -0.231 0.000 0.779 342 G HN 0.611 nan 8.290 nan 0.000 0.543 343 A N 0.490 123.236 122.820 -0.123 0.000 1.940 343 A HA -0.014 4.361 4.320 0.091 0.000 0.219 343 A C 2.483 180.028 177.584 -0.064 0.000 1.176 343 A CA 1.954 53.943 52.037 -0.081 0.000 0.631 343 A CB -0.383 18.578 19.000 -0.065 0.000 0.814 343 A HN 0.400 nan 8.150 nan 0.000 0.446 344 M N -1.332 118.222 119.600 -0.077 0.000 2.108 344 M HA -0.145 4.390 4.480 0.091 0.000 0.261 344 M C 1.956 178.229 176.300 -0.045 0.000 1.066 344 M CA 1.271 56.538 55.300 -0.056 0.000 1.107 344 M CB -0.349 32.209 32.600 -0.071 0.000 1.356 344 M HN 0.335 nan 8.290 nan 0.000 0.406 345 L N -0.478 120.686 121.223 -0.100 0.000 2.072 345 L HA -0.073 4.322 4.340 0.091 0.000 0.205 345 L C 2.369 179.245 176.870 0.010 0.000 1.079 345 L CA 1.636 56.428 54.840 -0.080 0.000 0.752 345 L CB -0.805 41.121 42.059 -0.221 0.000 0.906 345 L HN 0.322 nan 8.230 nan 0.000 0.436 346 M N -1.162 118.426 119.600 -0.021 0.000 2.117 346 M HA -0.145 4.390 4.480 0.091 0.000 0.262 346 M C 2.105 178.459 176.300 0.091 0.000 1.065 346 M CA 1.626 56.942 55.300 0.027 0.000 1.114 346 M CB -1.397 31.187 32.600 -0.028 0.000 1.361 346 M HN 0.236 nan 8.290 nan 0.000 0.408 347 T N -0.380 114.205 114.554 0.051 0.000 2.857 347 T HA -0.136 4.268 4.350 0.091 0.000 0.266 347 T C 1.719 176.467 174.700 0.081 0.000 1.048 347 T CA 1.376 63.510 62.100 0.058 0.000 1.139 347 T CB -0.139 68.744 68.868 0.026 0.000 0.874 347 T HN 0.477 nan 8.240 nan 0.000 0.455 348 E N 0.584 120.840 120.200 0.094 0.000 2.051 348 E HA -0.268 4.137 4.350 0.091 0.000 0.192 348 E C 2.090 178.781 176.600 0.152 0.000 0.991 348 E CA 1.389 57.861 56.400 0.119 0.000 0.799 348 E CB -0.161 29.619 29.700 0.133 0.000 0.748 348 E HN 0.665 nan 8.360 nan 0.000 0.449 349 H N 0.660 119.796 119.070 0.109 0.000 2.290 349 H HA -0.120 4.488 4.556 0.086 0.000 0.298 349 H C 1.894 177.324 175.328 0.170 0.000 1.087 349 H CA 2.477 58.605 56.048 0.132 0.000 1.291 349 H CB -0.196 29.620 29.762 0.090 0.000 1.369 349 H HN 0.152 nan 8.280 nan 0.000 0.492 350 N N 0.153 118.852 118.700 -0.001 0.000 2.120 350 N HA -0.113 4.682 4.740 0.091 0.000 0.188 350 N C 2.151 177.690 175.510 0.047 0.000 1.024 350 N CA 1.521 54.601 53.050 0.051 0.000 0.852 350 N CB -0.187 38.439 38.487 0.231 0.000 1.003 350 N HN 0.473 nan 8.380 nan 0.000 0.424 351 I N 0.736 121.321 120.570 0.025 0.000 2.353 351 I HA -0.140 4.085 4.170 0.091 0.000 0.248 351 I C 2.176 178.331 176.117 0.063 0.000 1.119 351 I CA 0.557 61.872 61.300 0.024 0.000 1.417 351 I CB -0.165 37.871 38.000 0.060 0.000 1.078 351 I HN 0.039 nan 8.210 nan 0.000 0.421 352 A N 0.648 123.503 122.820 0.058 0.000 1.933 352 A HA -0.256 4.118 4.320 0.091 0.000 0.218 352 A C 2.211 179.814 177.584 0.032 0.000 1.175 352 A CA 1.360 53.440 52.037 0.071 0.000 0.628 352 A CB -0.903 18.161 19.000 0.106 0.000 0.814 352 A HN 0.460 nan 8.150 nan 0.000 0.444 353 F N -0.899 118.925 119.950 -0.211 0.000 2.102 353 F HA -0.178 4.402 4.527 0.087 0.000 0.298 353 F C 2.109 177.758 175.800 -0.252 0.000 1.105 353 F CA 1.801 59.625 58.000 -0.293 0.000 1.239 353 F CB -0.384 38.323 39.000 -0.488 0.000 0.991 353 F HN 0.286 nan 8.300 nan 0.000 0.474 354 Y N 0.843 120.970 120.300 -0.288 0.000 2.165 354 Y HA -0.278 4.327 4.550 0.090 0.000 0.286 354 Y C 2.647 178.343 175.900 -0.340 0.000 1.155 354 Y CA 1.904 59.706 58.100 -0.495 0.000 1.164 354 Y CB -0.795 37.155 38.460 -0.851 0.000 0.978 354 Y HN 0.115 nan 8.280 nan 0.000 0.513 355 Q N 0.094 119.887 119.800 -0.012 0.000 2.124 355 Q HA -0.229 4.166 4.340 0.091 0.000 0.202 355 Q C 2.117 178.110 176.000 -0.011 0.000 0.977 355 Q CA 1.615 57.443 55.803 0.042 0.000 0.850 355 Q CB -0.463 28.335 28.738 0.100 0.000 0.901 355 Q HN 0.639 nan 8.270 nan 0.000 0.429 356 Q N -0.051 119.718 119.800 -0.052 0.000 2.123 356 Q HA -0.099 4.295 4.340 0.091 0.000 0.199 356 Q C 2.114 178.102 176.000 -0.021 0.000 0.966 356 Q CA 0.672 56.478 55.803 0.006 0.000 0.845 356 Q CB -0.125 28.668 28.738 0.091 0.000 0.907 356 Q HN 0.201 nan 8.270 nan 0.000 0.439 357 L N 0.275 121.394 121.223 -0.174 0.000 1.989 357 L HA -0.218 4.177 4.340 0.091 0.000 0.211 357 L C 1.990 178.775 176.870 -0.143 0.000 1.071 357 L CA 1.806 56.569 54.840 -0.129 0.000 0.749 357 L CB -0.374 41.390 42.059 -0.491 0.000 0.890 357 L HN 0.221 nan 8.230 nan 0.000 0.431 358 M N -0.954 118.564 119.600 -0.136 0.000 2.159 358 M HA -0.184 4.350 4.480 0.091 0.000 0.263 358 M C 2.329 178.576 176.300 -0.088 0.000 1.063 358 M CA 1.616 56.872 55.300 -0.074 0.000 1.110 358 M CB -1.499 31.119 32.600 0.030 0.000 1.374 358 M HN 0.437 nan 8.290 nan 0.000 0.411 359 Q N 0.899 120.655 119.800 -0.074 0.000 2.079 359 Q HA -0.096 4.299 4.340 0.091 0.000 0.200 359 Q C 1.858 177.756 176.000 -0.169 0.000 0.974 359 Q CA 1.758 57.512 55.803 -0.081 0.000 0.840 359 Q CB -0.075 28.643 28.738 -0.033 0.000 0.898 359 Q HN 0.474 nan 8.270 nan 0.000 0.430 360 K N -0.402 119.851 120.400 -0.245 0.000 2.148 360 K HA -0.047 4.328 4.320 0.091 0.000 0.204 360 K C 2.045 178.205 176.600 -0.733 0.000 1.050 360 K CA 1.245 57.237 56.287 -0.491 0.000 0.942 360 K CB -0.102 32.044 32.500 -0.591 0.000 0.724 360 K HN 0.250 nan 8.250 nan 0.000 0.446 361 I N 0.876 121.119 120.570 -0.545 0.000 2.179 361 I HA -0.288 3.936 4.170 0.091 0.000 0.242 361 I C 2.435 178.361 176.117 -0.318 0.000 1.088 361 I CA 1.279 62.354 61.300 -0.375 0.000 1.357 361 I CB -0.176 37.712 38.000 -0.188 0.000 1.051 361 I HN 0.118 nan 8.210 nan 0.000 0.409 362 R N 0.551 120.914 120.500 -0.229 0.000 2.083 362 R HA -0.197 4.198 4.340 0.091 0.000 0.237 362 R C 1.933 178.139 176.300 -0.156 0.000 1.137 362 R CA 1.870 57.870 56.100 -0.167 0.000 0.951 362 R CB -0.507 29.732 30.300 -0.102 0.000 0.851 362 R HN 0.370 nan 8.270 nan 0.000 0.434 363 D N -0.037 120.263 120.400 -0.167 0.000 2.144 363 D HA -0.114 4.581 4.640 0.091 0.000 0.200 363 D C 2.065 178.294 176.300 -0.120 0.000 0.978 363 D CA 1.743 55.663 54.000 -0.133 0.000 0.833 363 D CB -0.216 40.502 40.800 -0.138 0.000 0.961 363 D HN 0.224 nan 8.370 nan 0.000 0.470 364 S N 0.169 115.770 115.700 -0.164 0.000 2.383 364 S HA -0.083 4.442 4.470 0.091 0.000 0.227 364 S C 2.240 176.860 174.600 0.033 0.000 1.026 364 S CA 0.460 58.632 58.200 -0.047 0.000 0.981 364 S CB -0.579 62.605 63.200 -0.025 0.000 0.818 364 S HN 0.237 nan 8.310 nan 0.000 0.472 365 I N 1.954 122.501 120.570 -0.038 0.000 2.226 365 I HA -0.138 4.086 4.170 0.091 0.000 0.245 365 I C 2.753 178.850 176.117 -0.034 0.000 1.100 365 I CA 1.224 62.496 61.300 -0.046 0.000 1.374 365 I CB -0.661 37.219 38.000 -0.199 0.000 1.057 365 I HN 0.287 nan 8.210 nan 0.000 0.413 366 S N 0.279 115.944 115.700 -0.059 0.000 2.387 366 S HA -0.215 4.310 4.470 0.091 0.000 0.230 366 S C 1.600 176.185 174.600 -0.025 0.000 1.035 366 S CA 1.467 59.639 58.200 -0.047 0.000 1.014 366 S CB -0.302 62.864 63.200 -0.055 0.000 0.836 366 S HN 0.509 nan 8.310 nan 0.000 0.466 367 E N -0.243 119.948 120.200 -0.014 0.000 2.476 367 E HA 0.278 4.682 4.350 0.091 0.000 0.196 367 E C 0.892 177.505 176.600 0.021 0.000 1.029 367 E CA 0.102 56.501 56.400 -0.001 0.000 0.896 367 E CB 0.344 30.041 29.700 -0.006 0.000 1.012 367 E HN 0.462 nan 8.360 nan 0.000 0.475 368 G N 3.115 111.936 108.800 0.035 0.000 2.273 368 G HA2 -0.343 3.671 3.960 0.091 0.000 0.280 368 G HA3 -0.343 3.671 3.960 0.091 0.000 0.280 368 G C 0.510 175.459 174.900 0.082 0.000 1.047 368 G CA 0.813 45.948 45.100 0.059 0.000 0.869 368 G HN 0.431 nan 8.290 nan 0.000 0.502 369 R N -1.546 119.019 120.500 0.109 0.000 2.642 369 R HA 0.443 4.837 4.340 0.091 0.000 0.435 369 R C 1.288 177.703 176.300 0.192 0.000 1.046 369 R CA -0.179 55.990 56.100 0.116 0.000 1.103 369 R CB -0.135 30.215 30.300 0.084 0.000 1.425 369 R HN 0.264 nan 8.270 nan 0.000 0.586 370 F N 1.569 121.561 119.950 0.071 0.000 2.163 370 F HA 0.006 4.588 4.527 0.091 0.000 0.297 370 F C 2.195 178.089 175.800 0.158 0.000 1.094 370 F CA 1.520 59.594 58.000 0.123 0.000 1.290 370 F CB -0.109 38.932 39.000 0.069 0.000 1.017 370 F HN 0.143 nan 8.300 nan 0.000 0.483 371 S N -0.333 115.293 115.700 -0.122 0.000 2.382 371 S HA -0.264 4.261 4.470 0.091 0.000 0.228 371 S C 2.073 176.582 174.600 -0.152 0.000 1.027 371 S CA 1.550 59.606 58.200 -0.240 0.000 0.991 371 S CB -0.475 62.677 63.200 -0.081 0.000 0.823 371 S HN 0.579 nan 8.310 nan 0.000 0.469 372 Q N 0.319 120.097 119.800 -0.036 0.000 2.084 372 Q HA -0.060 4.335 4.340 0.091 0.000 0.202 372 Q C 1.741 177.746 176.000 0.009 0.000 0.978 372 Q CA 1.945 57.745 55.803 -0.004 0.000 0.844 372 Q CB -0.790 27.970 28.738 0.037 0.000 0.898 372 Q HN 0.650 nan 8.270 nan 0.000 0.426 373 F N 0.355 120.265 119.950 -0.067 0.000 2.095 373 F HA -0.162 4.419 4.527 0.090 0.000 0.298 373 F C 1.902 177.670 175.800 -0.053 0.000 1.104 373 F CA 1.813 59.792 58.000 -0.036 0.000 1.232 373 F CB -0.770 38.247 39.000 0.028 0.000 0.987 373 F HN 0.129 nan 8.300 nan 0.000 0.475 374 A N 0.165 122.777 122.820 -0.347 0.000 1.908 374 A HA -0.232 4.143 4.320 0.091 0.000 0.218 374 A C 2.243 179.722 177.584 -0.175 0.000 1.181 374 A CA 2.721 54.535 52.037 -0.372 0.000 0.627 374 A CB -1.655 17.052 19.000 -0.488 0.000 0.818 374 A HN 0.590 nan 8.150 nan 0.000 0.445 375 Q N -0.305 119.408 119.800 -0.145 0.000 2.046 375 Q HA -0.227 4.168 4.340 0.091 0.000 0.200 375 Q C 1.760 177.722 176.000 -0.064 0.000 0.975 375 Q CA 1.908 57.671 55.803 -0.067 0.000 0.836 375 Q CB -0.948 27.759 28.738 -0.053 0.000 0.896 375 Q HN 0.728 nan 8.270 nan 0.000 0.428 376 D N -0.521 119.819 120.400 -0.100 0.000 2.117 376 D HA -0.083 4.612 4.640 0.091 0.000 0.197 376 D C 1.583 177.817 176.300 -0.111 0.000 0.987 376 D CA 1.303 55.250 54.000 -0.087 0.000 0.829 376 D CB -0.531 40.225 40.800 -0.072 0.000 0.961 376 D HN 0.564 nan 8.370 nan 0.000 0.460 377 F N 1.810 121.529 119.950 -0.385 0.000 2.095 377 F HA -0.168 4.414 4.527 0.090 0.000 0.298 377 F C 2.297 178.052 175.800 -0.076 0.000 1.104 377 F CA 1.533 59.332 58.000 -0.336 0.000 1.232 377 F CB -0.102 38.503 39.000 -0.658 0.000 0.987 377 F HN -0.217 nan 8.300 nan 0.000 0.475 378 R N 0.154 120.527 120.500 -0.212 0.000 2.075 378 R HA -0.062 4.332 4.340 0.091 0.000 0.232 378 R C 2.557 178.878 176.300 0.036 0.000 1.126 378 R CA 1.127 57.179 56.100 -0.079 0.000 0.963 378 R CB -0.819 29.609 30.300 0.213 0.000 0.858 378 R HN 0.437 nan 8.270 nan 0.000 0.435 379 A N 1.110 123.932 122.820 0.003 0.000 1.873 379 A HA -0.216 4.158 4.320 0.091 0.000 0.218 379 A C 2.132 179.711 177.584 -0.008 0.000 1.193 379 A CA 1.362 53.412 52.037 0.022 0.000 0.629 379 A CB -0.493 18.508 19.000 0.001 0.000 0.826 379 A HN 0.164 nan 8.150 nan 0.000 0.447 380 R N -2.252 118.210 120.500 -0.064 0.000 2.066 380 R HA -0.134 4.261 4.340 0.091 0.000 0.232 380 R C 2.115 178.341 176.300 -0.123 0.000 1.131 380 R CA 1.821 57.887 56.100 -0.056 0.000 0.955 380 R CB -0.614 29.680 30.300 -0.010 0.000 0.851 380 R HN 0.671 nan 8.270 nan 0.000 0.432 381 Y N -0.016 119.987 120.300 -0.495 0.000 2.274 381 Y HA -0.133 4.471 4.550 0.090 0.000 0.290 381 Y C 0.234 175.712 175.900 -0.703 0.000 1.145 381 Y CA 1.171 58.829 58.100 -0.736 0.000 1.203 381 Y CB 0.065 37.655 38.460 -1.449 0.000 0.984 381 Y HN -0.134 nan 8.280 nan 0.000 0.533 382 F N 0.000 119.899 119.950 -0.084 0.000 2.286 382 F HA 0.000 4.583 4.527 0.093 0.000 0.279 382 F CA 0.000 57.953 58.000 -0.079 0.000 1.383 382 F CB 0.000 38.991 39.000 -0.016 0.000 1.145 382 F HN 0.000 nan 8.300 nan 0.000 0.574