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 3cmr_1_A DATA FIRST_RESID 4 DATA SEQUENCE MPVLENRAAQ GDITAPGGAR RLTGDQTAAL RDSLSDKPAK NIILLIGDGM DATA SEQUENCE GDSEITAARN YAEGAGGFFK GIDALPLTGQ YTHYALNKKT GKPDYVTDSA DATA SEQUENCE ASATAWSTGV KTYNGALGVD IHEKDHPTIL EMAKAAGLAT GNVSTAELQD DATA SEQUENCE ATPAALVAHV TSSKcYGPSA TSEKcPGNAL EKGGKGSITE QLLNARADVT DATA SEQUENCE LGGGAKTFAE TATAGEWQGK TLREQAQARG YQLVSDAASL NSVTEANQQK DATA SEQUENCE PLLGLFADGN MPVRWLGPKA TYHGNIDKPA VTcTPNPQRN DSVPTLAQMT DATA SEQUENCE DKAIELLSKN EKGFFLQVEG ASIDKQDHAA NPcGQIGETV DLDEAVQRAL DATA SEQUENCE EFAKKEGNTL VIVTADHAHA SQIVAPDTKA PGLTQALNTK DGAVMVMSYG DATA SEQUENCE NSEEDSQEHT GSQLRIAAYG PHAANVVGLT DQTDLFYTMK AALGL 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.432 176.300 0.220 0.000 1.140 4 M CA 0.000 55.320 55.300 0.034 0.000 0.988 4 M CB 0.000 32.502 32.600 -0.164 0.000 1.302 5 P HA 0.441 nan 4.420 nan 0.000 0.277 5 P C -0.860 176.582 177.300 0.237 0.000 1.240 5 P CA -0.529 62.670 63.100 0.164 0.000 0.798 5 P CB 0.950 32.701 31.700 0.084 0.000 0.979 6 V N -0.068 119.886 119.914 0.067 0.000 2.532 6 V HA 0.316 4.436 4.120 0.001 0.000 0.295 6 V C 0.115 176.232 176.094 0.038 0.000 1.041 6 V CA -1.313 60.970 62.300 -0.028 0.000 0.926 6 V CB 0.993 32.685 31.823 -0.217 0.000 0.992 6 V HN 0.181 nan 8.190 nan 0.000 0.457 7 L N 4.178 125.450 121.223 0.082 0.000 2.698 7 L HA 0.166 4.507 4.340 0.001 0.000 0.272 7 L C 1.605 178.544 176.870 0.115 0.000 1.154 7 L CA 0.793 55.690 54.840 0.095 0.000 0.964 7 L CB -0.682 41.478 42.059 0.168 0.000 1.272 7 L HN 0.793 nan 8.230 nan 0.000 0.483 8 E N 2.081 122.283 120.200 0.003 0.000 2.112 8 E HA -0.047 4.303 4.350 0.001 0.000 0.190 8 E C 0.360 176.905 176.600 -0.092 0.000 0.979 8 E CA 0.678 57.081 56.400 0.006 0.000 0.814 8 E CB 0.119 29.807 29.700 -0.020 0.000 0.762 8 E HN 0.575 nan 8.360 nan 0.000 0.460 9 N N -0.155 118.296 118.700 -0.414 0.000 3.112 9 N HA 0.049 4.789 4.740 0.001 0.000 0.231 9 N C -1.027 173.957 175.510 -0.877 0.000 1.385 9 N CA -0.051 52.549 53.050 -0.750 0.000 0.790 9 N CB 0.368 38.678 38.487 -0.296 0.000 1.563 9 N HN -0.199 nan 8.380 nan 0.000 0.613 10 R N 1.202 120.731 120.500 -1.619 0.000 2.893 10 R HA 0.417 4.757 4.340 0.001 0.000 0.317 10 R C 0.187 176.260 176.300 -0.378 0.000 1.239 10 R CA -0.272 55.387 56.100 -0.736 0.000 1.128 10 R CB 0.421 30.492 30.300 -0.382 0.000 1.377 10 R HN 0.467 nan 8.270 nan 0.000 0.583 11 A N 0.875 123.492 122.820 -0.338 0.000 2.313 11 A HA 0.545 4.866 4.320 0.001 0.000 0.261 11 A C 0.392 177.927 177.584 -0.081 0.000 1.090 11 A CA -0.389 51.601 52.037 -0.078 0.000 0.807 11 A CB 0.371 19.352 19.000 -0.031 0.000 1.055 11 A HN 0.423 nan 8.150 nan 0.000 0.492 12 A N 0.367 123.164 122.820 -0.039 0.000 2.565 12 A HA 0.230 4.551 4.320 0.001 0.000 0.237 12 A C 0.895 178.451 177.584 -0.047 0.000 1.053 12 A CA 0.138 52.153 52.037 -0.038 0.000 0.755 12 A CB 0.058 19.043 19.000 -0.025 0.000 0.980 12 A HN 0.777 nan 8.150 nan 0.000 0.506 13 Q N 1.311 121.082 119.800 -0.047 0.000 2.424 13 Q HA 0.150 4.490 4.340 0.001 0.000 0.204 13 Q C 1.019 176.997 176.000 -0.036 0.000 0.933 13 Q CA 1.089 56.862 55.803 -0.049 0.000 0.929 13 Q CB 0.594 29.302 28.738 -0.051 0.000 1.037 13 Q HN 0.949 nan 8.270 nan 0.000 0.511 14 G N -0.006 108.776 108.800 -0.030 0.000 3.000 14 G HA2 0.076 4.036 3.960 0.001 0.000 0.170 14 G HA3 0.076 4.036 3.960 0.001 0.000 0.170 14 G C -1.484 173.404 174.900 -0.021 0.000 1.160 14 G CA -0.453 44.632 45.100 -0.024 0.000 0.945 14 G HN 0.034 nan 8.290 nan 0.000 0.593 15 D N 1.450 121.839 120.400 -0.018 0.000 2.374 15 D HA 0.113 4.753 4.640 0.001 0.000 0.240 15 D C 2.006 178.297 176.300 -0.015 0.000 1.229 15 D CA -0.557 53.434 54.000 -0.016 0.000 0.895 15 D CB 0.242 41.033 40.800 -0.014 0.000 1.046 15 D HN 0.449 nan 8.370 nan 0.000 0.498 16 I N 1.432 121.993 120.570 -0.016 0.000 2.800 16 I HA -0.180 3.990 4.170 0.001 0.000 0.266 16 I C 1.374 177.484 176.117 -0.012 0.000 1.249 16 I CA 1.317 62.608 61.300 -0.014 0.000 1.458 16 I CB -0.634 37.357 38.000 -0.014 0.000 1.093 16 I HN 0.307 nan 8.210 nan 0.000 0.466 17 T N -1.307 113.240 114.554 -0.012 0.000 3.067 17 T HA 0.467 4.818 4.350 0.001 0.000 0.257 17 T C 0.854 175.548 174.700 -0.009 0.000 1.105 17 T CA 0.212 62.306 62.100 -0.010 0.000 1.104 17 T CB -0.139 68.723 68.868 -0.010 0.000 0.925 17 T HN 0.441 nan 8.240 nan 0.000 0.498 18 A N 2.111 124.925 122.820 -0.010 0.000 2.294 18 A HA 0.733 5.053 4.320 0.001 0.000 0.330 18 A C -2.676 174.903 177.584 -0.010 0.000 1.133 18 A CA -2.191 49.840 52.037 -0.010 0.000 0.836 18 A CB 0.274 19.268 19.000 -0.011 0.000 1.190 18 A HN 0.211 nan 8.150 nan 0.000 0.492 19 P HA 0.263 nan 4.420 nan 0.000 0.261 19 P C 0.978 178.272 177.300 -0.010 0.000 1.183 19 P CA 1.887 64.981 63.100 -0.009 0.000 0.761 19 P CB 0.520 32.215 31.700 -0.008 0.000 0.785 20 G N 2.912 111.705 108.800 -0.011 0.000 2.205 20 G HA2 -0.294 3.667 3.960 0.001 0.000 0.261 20 G HA3 -0.294 3.667 3.960 0.001 0.000 0.261 20 G C 1.257 176.147 174.900 -0.016 0.000 0.980 20 G CA 0.335 45.427 45.100 -0.013 0.000 0.632 20 G HN 0.754 nan 8.290 nan 0.000 0.533 21 G N 0.297 109.088 108.800 -0.015 0.000 2.484 21 G HA2 0.336 4.297 3.960 0.001 0.000 0.218 21 G HA3 0.336 4.297 3.960 0.001 0.000 0.218 21 G C 1.528 176.417 174.900 -0.020 0.000 1.130 21 G CA 1.810 46.899 45.100 -0.018 0.000 0.784 21 G HN 1.603 nan 8.290 nan 0.000 0.543 22 A N 0.002 122.812 122.820 -0.017 0.000 2.345 22 A HA 0.417 4.737 4.320 0.001 0.000 0.225 22 A C 1.182 178.755 177.584 -0.018 0.000 1.243 22 A CA -0.495 51.532 52.037 -0.016 0.000 0.875 22 A CB -0.009 18.985 19.000 -0.011 0.000 0.929 22 A HN 0.288 nan 8.150 nan 0.000 0.502 23 R N 0.097 120.584 120.500 -0.022 0.000 2.537 23 R HA 0.221 4.561 4.340 0.001 0.000 0.280 23 R C 0.703 176.980 176.300 -0.037 0.000 1.058 23 R CA -0.002 56.083 56.100 -0.025 0.000 1.057 23 R CB 0.470 30.755 30.300 -0.026 0.000 0.973 23 R HN 0.378 nan 8.270 nan 0.000 0.438 24 R N 1.964 122.442 120.500 -0.038 0.000 2.223 24 R HA 0.158 4.499 4.340 0.001 0.000 0.198 24 R C 0.202 176.455 176.300 -0.079 0.000 0.984 24 R CA 0.367 56.429 56.100 -0.064 0.000 1.018 24 R CB 0.227 30.501 30.300 -0.043 0.000 0.945 24 R HN 0.378 nan 8.270 nan 0.000 0.479 25 L N 0.620 121.811 121.223 -0.052 0.000 2.343 25 L HA 0.258 4.599 4.340 0.001 0.000 0.275 25 L C 1.195 178.038 176.870 -0.046 0.000 1.056 25 L CA -0.325 54.486 54.840 -0.049 0.000 0.804 25 L CB 1.813 43.854 42.059 -0.030 0.000 1.203 25 L HN 0.056 nan 8.230 nan 0.000 0.440 26 T N -2.561 111.965 114.554 -0.046 0.000 3.044 26 T HA 0.493 4.843 4.350 0.001 0.000 0.260 26 T C 0.457 175.139 174.700 -0.029 0.000 1.019 26 T CA 0.155 62.231 62.100 -0.040 0.000 0.921 26 T CB 0.567 69.408 68.868 -0.046 0.000 1.053 26 T HN 0.829 nan 8.240 nan 0.000 0.533 27 G N 0.489 109.273 108.800 -0.026 0.000 2.321 27 G HA2 0.374 4.334 3.960 0.001 0.000 0.296 27 G HA3 0.374 4.334 3.960 0.001 0.000 0.296 27 G C -2.123 172.768 174.900 -0.015 0.000 1.287 27 G CA -0.816 44.273 45.100 -0.019 0.000 0.846 27 G HN 0.192 nan 8.290 nan 0.000 0.508 28 D N -0.349 120.045 120.400 -0.011 0.000 2.458 28 D HA 0.335 4.976 4.640 0.001 0.000 0.243 28 D C 1.149 177.445 176.300 -0.007 0.000 1.146 28 D CA 0.181 54.176 54.000 -0.008 0.000 0.877 28 D CB 0.899 41.695 40.800 -0.006 0.000 1.176 28 D HN 0.206 nan 8.370 nan 0.000 0.461 29 Q N 2.098 121.896 119.800 -0.004 0.000 2.319 29 Q HA 0.023 4.364 4.340 0.001 0.000 0.202 29 Q C 1.529 177.529 176.000 0.001 0.000 0.896 29 Q CA 0.228 56.031 55.803 -0.001 0.000 0.942 29 Q CB 0.400 29.139 28.738 0.002 0.000 1.083 29 Q HN 0.568 nan 8.270 nan 0.000 0.510 30 T N 1.157 115.711 114.554 -0.000 0.000 2.684 30 T HA -0.167 4.183 4.350 0.001 0.000 0.267 30 T C 1.893 176.593 174.700 -0.001 0.000 1.036 30 T CA 1.589 63.689 62.100 -0.000 0.000 1.148 30 T CB -0.108 68.760 68.868 -0.001 0.000 0.863 30 T HN 0.406 nan 8.240 nan 0.000 0.436 31 A N 1.733 124.551 122.820 -0.002 0.000 1.865 31 A HA 0.039 4.360 4.320 0.001 0.000 0.217 31 A C 2.698 180.282 177.584 -0.001 0.000 1.191 31 A CA 2.172 54.207 52.037 -0.003 0.000 0.623 31 A CB -1.329 17.669 19.000 -0.004 0.000 0.826 31 A HN 0.531 nan 8.150 nan 0.000 0.444 32 A N -1.134 121.687 122.820 0.002 0.000 1.902 32 A HA -0.031 4.289 4.320 0.001 0.000 0.217 32 A C 2.133 179.723 177.584 0.011 0.000 1.181 32 A CA 1.792 53.834 52.037 0.008 0.000 0.623 32 A CB -0.572 18.435 19.000 0.012 0.000 0.818 32 A HN 0.481 nan 8.150 nan 0.000 0.443 33 L N -0.370 120.858 121.223 0.008 0.000 2.056 33 L HA -0.088 4.253 4.340 0.001 0.000 0.207 33 L C 2.573 179.441 176.870 -0.004 0.000 1.078 33 L CA 1.676 56.520 54.840 0.007 0.000 0.749 33 L CB -0.579 41.485 42.059 0.008 0.000 0.901 33 L HN 0.331 nan 8.230 nan 0.000 0.433 34 R N -0.428 120.068 120.500 -0.007 0.000 2.096 34 R HA -0.193 4.148 4.340 0.001 0.000 0.240 34 R C 1.726 178.013 176.300 -0.022 0.000 1.139 34 R CA 1.716 57.807 56.100 -0.014 0.000 0.952 34 R CB -0.590 29.703 30.300 -0.012 0.000 0.854 34 R HN 0.403 nan 8.270 nan 0.000 0.436 35 D N -0.130 120.261 120.400 -0.016 0.000 2.351 35 D HA -0.060 4.581 4.640 0.001 0.000 0.216 35 D C 1.246 177.528 176.300 -0.030 0.000 0.968 35 D CA 0.965 54.954 54.000 -0.020 0.000 0.899 35 D CB 0.025 40.821 40.800 -0.006 0.000 0.907 35 D HN 0.100 nan 8.370 nan 0.000 0.514 36 S N -0.322 115.363 115.700 -0.026 0.000 2.593 36 S HA 0.127 4.597 4.470 0.001 0.000 0.217 36 S C 0.892 175.440 174.600 -0.087 0.000 0.966 36 S CA -0.090 58.083 58.200 -0.046 0.000 0.914 36 S CB 0.483 63.681 63.200 -0.003 0.000 0.776 36 S HN 0.190 nan 8.310 nan 0.000 0.523 37 L N 1.944 123.121 121.223 -0.076 0.000 2.276 37 L HA 0.541 4.882 4.340 0.001 0.000 0.286 37 L C -0.060 176.742 176.870 -0.113 0.000 1.024 37 L CA -0.313 54.474 54.840 -0.087 0.000 0.826 37 L CB 1.414 43.438 42.059 -0.058 0.000 1.211 37 L HN 0.004 nan 8.230 nan 0.000 0.422 38 S N 1.054 116.657 115.700 -0.162 0.000 2.547 38 S HA 0.400 4.870 4.470 0.001 0.000 0.281 38 S C -0.428 173.989 174.600 -0.305 0.000 1.118 38 S CA -0.749 57.337 58.200 -0.190 0.000 0.947 38 S CB 1.517 64.606 63.200 -0.186 0.000 1.053 38 S HN 0.703 nan 8.310 nan 0.000 0.482 39 D N 2.517 122.736 120.400 -0.301 0.000 2.501 39 D HA 0.142 4.782 4.640 0.001 0.000 0.226 39 D C 0.422 176.498 176.300 -0.373 0.000 1.198 39 D CA -0.367 53.343 54.000 -0.483 0.000 0.830 39 D CB -0.085 40.583 40.800 -0.221 0.000 1.014 39 D HN 0.645 nan 8.370 nan 0.000 0.496 40 K N 0.066 120.315 120.400 -0.251 0.000 2.180 40 K HA 0.362 4.683 4.320 0.001 0.000 0.251 40 K C -2.497 174.093 176.600 -0.016 0.000 1.014 40 K CA -1.454 54.773 56.287 -0.100 0.000 0.913 40 K CB -0.057 32.395 32.500 -0.079 0.000 1.008 40 K HN -0.214 nan 8.250 nan 0.000 0.490 41 P HA -0.015 nan 4.420 nan 0.000 0.268 41 P C -1.119 176.231 177.300 0.083 0.000 1.205 41 P CA -0.047 63.129 63.100 0.128 0.000 0.771 41 P CB 0.811 32.546 31.700 0.059 0.000 0.858 42 A N 3.434 126.322 122.820 0.114 0.000 2.404 42 A HA 0.093 4.413 4.320 0.001 0.000 0.273 42 A C 1.528 179.107 177.584 -0.008 0.000 1.144 42 A CA -0.209 51.848 52.037 0.034 0.000 0.806 42 A CB -0.257 18.762 19.000 0.032 0.000 1.080 42 A HN 0.628 nan 8.150 nan 0.000 0.509 43 K N 2.395 122.778 120.400 -0.029 0.000 2.057 43 K HA -0.079 4.241 4.320 0.001 0.000 0.206 43 K C -0.003 176.534 176.600 -0.106 0.000 1.050 43 K CA 1.245 57.510 56.287 -0.038 0.000 0.935 43 K CB -0.039 32.450 32.500 -0.018 0.000 0.715 43 K HN 0.804 nan 8.250 nan 0.000 0.439 44 N N -0.075 118.510 118.700 -0.192 0.000 2.321 44 N HA 0.370 5.110 4.740 0.001 0.000 0.290 44 N C -1.175 174.163 175.510 -0.287 0.000 1.212 44 N CA -0.524 52.252 53.050 -0.456 0.000 0.767 44 N CB 2.051 39.994 38.487 -0.906 0.000 1.494 44 N HN -0.002 nan 8.380 nan 0.000 0.479 45 I N 1.375 121.767 120.570 -0.295 0.000 2.533 45 I HA 0.441 4.611 4.170 0.001 0.000 0.290 45 I C -0.709 175.290 176.117 -0.195 0.000 1.056 45 I CA -0.576 60.644 61.300 -0.133 0.000 1.057 45 I CB 2.190 40.214 38.000 0.041 0.000 1.240 45 I HN 0.269 nan 8.210 nan 0.000 0.423 46 I N 6.820 127.320 120.570 -0.117 0.000 2.411 46 I HA 0.295 4.466 4.170 0.001 0.000 0.284 46 I C -0.966 175.072 176.117 -0.131 0.000 1.012 46 I CA -0.691 60.539 61.300 -0.116 0.000 1.119 46 I CB 1.889 39.892 38.000 0.005 0.000 1.261 46 I HN 0.282 nan 8.210 nan 0.000 0.448 47 L N 8.531 129.626 121.223 -0.213 0.000 2.265 47 L HA 0.547 4.887 4.340 0.001 0.000 0.289 47 L C -1.157 175.604 176.870 -0.183 0.000 1.033 47 L CA -0.142 54.589 54.840 -0.181 0.000 0.814 47 L CB 0.982 42.952 42.059 -0.149 0.000 1.203 47 L HN 0.413 nan 8.230 nan 0.000 0.423 48 L N 6.704 127.821 121.223 -0.177 0.000 2.305 48 L HA 0.532 4.872 4.340 0.001 0.000 0.284 48 L C -0.582 176.164 176.870 -0.207 0.000 1.013 48 L CA -0.195 54.546 54.840 -0.164 0.000 0.819 48 L CB 1.489 43.463 42.059 -0.141 0.000 1.227 48 L HN 0.410 nan 8.230 nan 0.000 0.417 49 I N 2.572 123.028 120.570 -0.189 0.000 2.378 49 I HA 0.413 4.584 4.170 0.001 0.000 0.291 49 I C 0.692 176.725 176.117 -0.139 0.000 0.992 49 I CA -0.401 60.775 61.300 -0.206 0.000 1.154 49 I CB 1.556 39.450 38.000 -0.178 0.000 1.315 49 I HN 0.638 nan 8.210 nan 0.000 0.448 50 G N 4.970 113.677 108.800 -0.156 0.000 2.356 50 G HA2 0.141 4.101 3.960 0.001 0.000 0.312 50 G HA3 0.141 4.101 3.960 0.001 0.000 0.312 50 G C -0.200 174.621 174.900 -0.132 0.000 1.096 50 G CA -0.333 44.683 45.100 -0.140 0.000 0.950 50 G HN 0.602 nan 8.290 nan 0.000 0.428 51 D N 2.143 122.490 120.400 -0.088 0.000 2.401 51 D HA 0.299 4.939 4.640 0.001 0.000 0.254 51 D C 1.457 177.671 176.300 -0.142 0.000 1.192 51 D CA 1.377 55.320 54.000 -0.094 0.000 0.885 51 D CB 0.811 41.625 40.800 0.022 0.000 1.147 51 D HN 0.789 nan 8.370 nan 0.000 0.478 52 G N 4.168 112.744 108.800 -0.373 0.000 2.148 52 G HA2 -0.301 3.659 3.960 0.001 0.000 0.254 52 G HA3 -0.301 3.659 3.960 0.001 0.000 0.254 52 G C 0.670 175.506 174.900 -0.106 0.000 0.981 52 G CA 0.388 45.352 45.100 -0.226 0.000 0.670 52 G HN 0.576 nan 8.290 nan 0.000 0.528 53 M N 2.180 121.691 119.600 -0.148 0.000 3.422 53 M HA 0.467 4.947 4.480 0.001 0.000 0.248 53 M C 1.108 177.368 176.300 -0.067 0.000 1.433 53 M CA 0.404 55.645 55.300 -0.099 0.000 1.592 53 M CB -0.613 31.911 32.600 -0.127 0.000 1.078 53 M HN 0.271 nan 8.290 nan 0.000 0.578 54 G N 1.399 110.188 108.800 -0.018 0.000 2.653 54 G HA2 0.051 4.012 3.960 0.001 0.000 0.265 54 G HA3 0.051 4.012 3.960 0.001 0.000 0.265 54 G C 0.344 175.261 174.900 0.027 0.000 1.237 54 G CA -0.439 44.676 45.100 0.026 0.000 0.946 54 G HN 0.678 nan 8.290 nan 0.000 0.522 55 D N -0.597 119.832 120.400 0.048 0.000 2.182 55 D HA -0.174 4.467 4.640 0.001 0.000 0.201 55 D C 2.477 178.805 176.300 0.046 0.000 0.986 55 D CA 1.623 55.651 54.000 0.046 0.000 0.847 55 D CB 0.115 40.948 40.800 0.055 0.000 0.942 55 D HN 0.311 nan 8.370 nan 0.000 0.467 56 S N 0.528 116.255 115.700 0.045 0.000 2.359 56 S HA -0.199 4.271 4.470 0.001 0.000 0.224 56 S C 1.798 176.417 174.600 0.031 0.000 1.035 56 S CA 1.355 59.576 58.200 0.035 0.000 1.018 56 S CB 0.040 63.256 63.200 0.027 0.000 0.876 56 S HN 0.082 nan 8.310 nan 0.000 0.448 57 E N 1.141 121.355 120.200 0.024 0.000 2.077 57 E HA -0.055 4.295 4.350 0.001 0.000 0.193 57 E C 1.936 178.558 176.600 0.037 0.000 0.989 57 E CA 1.325 57.733 56.400 0.013 0.000 0.800 57 E CB -0.384 29.307 29.700 -0.015 0.000 0.746 57 E HN 0.598 nan 8.360 nan 0.000 0.452 58 I N 0.554 121.149 120.570 0.042 0.000 2.127 58 I HA -0.332 3.838 4.170 0.001 0.000 0.241 58 I C 2.118 178.345 176.117 0.183 0.000 1.075 58 I CA 1.644 63.005 61.300 0.101 0.000 1.334 58 I CB -0.658 37.386 38.000 0.074 0.000 1.040 58 I HN 0.144 nan 8.210 nan 0.000 0.405 59 T N 0.822 115.444 114.554 0.113 0.000 2.708 59 T HA -0.175 4.176 4.350 0.001 0.000 0.266 59 T C 2.071 176.831 174.700 0.101 0.000 1.037 59 T CA 1.482 63.639 62.100 0.095 0.000 1.146 59 T CB -0.439 68.466 68.868 0.062 0.000 0.865 59 T HN 0.490 nan 8.240 nan 0.000 0.435 60 A N 1.584 124.461 122.820 0.095 0.000 1.877 60 A HA 0.146 4.467 4.320 0.001 0.000 0.216 60 A C 2.684 180.370 177.584 0.171 0.000 1.186 60 A CA 1.906 54.006 52.037 0.105 0.000 0.620 60 A CB -1.208 17.831 19.000 0.066 0.000 0.822 60 A HN 0.518 nan 8.150 nan 0.000 0.443 61 A N -0.430 122.508 122.820 0.197 0.000 1.877 61 A HA -0.178 4.142 4.320 0.001 0.000 0.216 61 A C 2.271 180.063 177.584 0.346 0.000 1.186 61 A CA 1.782 54.002 52.037 0.307 0.000 0.620 61 A CB -0.548 18.615 19.000 0.272 0.000 0.822 61 A HN 0.552 nan 8.150 nan 0.000 0.443 62 R N -0.251 120.375 120.500 0.209 0.000 2.083 62 R HA -0.189 4.152 4.340 0.001 0.000 0.237 62 R C 1.867 178.103 176.300 -0.107 0.000 1.137 62 R CA 1.888 57.816 56.100 -0.286 0.000 0.951 62 R CB -0.376 29.757 30.300 -0.279 0.000 0.851 62 R HN 0.550 nan 8.270 nan 0.000 0.434 63 N N -0.163 118.549 118.700 0.021 0.000 2.104 63 N HA -0.229 4.512 4.740 0.001 0.000 0.190 63 N C 1.528 177.071 175.510 0.055 0.000 1.024 63 N CA 1.474 54.543 53.050 0.032 0.000 0.853 63 N CB -0.595 37.931 38.487 0.065 0.000 1.008 63 N HN 0.348 nan 8.380 nan 0.000 0.424 64 Y N 0.968 121.301 120.300 0.054 0.000 2.153 64 Y HA 0.042 4.592 4.550 0.001 0.000 0.289 64 Y C 2.291 178.253 175.900 0.105 0.000 1.127 64 Y CA 1.781 59.938 58.100 0.095 0.000 1.131 64 Y CB -0.385 38.174 38.460 0.165 0.000 0.995 64 Y HN 0.055 nan 8.280 nan 0.000 0.505 65 A N -0.477 122.517 122.820 0.290 0.000 1.935 65 A HA -0.001 4.320 4.320 0.001 0.000 0.214 65 A C 1.794 179.393 177.584 0.024 0.000 1.178 65 A CA 1.569 53.767 52.037 0.268 0.000 0.640 65 A CB -0.185 19.093 19.000 0.464 0.000 0.825 65 A HN 0.475 nan 8.150 nan 0.000 0.447 66 E N -1.338 118.804 120.200 -0.097 0.000 2.514 66 E HA 0.330 4.680 4.350 0.001 0.000 0.215 66 E C 0.749 177.278 176.600 -0.119 0.000 0.946 66 E CA 0.686 56.998 56.400 -0.147 0.000 1.038 66 E CB 0.536 30.041 29.700 -0.325 0.000 1.069 66 E HN 0.713 nan 8.360 nan 0.000 0.503 67 G N 1.020 109.755 108.800 -0.108 0.000 2.690 67 G HA2 -0.144 3.816 3.960 0.001 0.000 0.686 67 G HA3 -0.144 3.816 3.960 0.001 0.000 0.686 67 G C 0.808 175.667 174.900 -0.068 0.000 1.277 67 G CA -0.113 44.939 45.100 -0.080 0.000 0.799 67 G HN 0.206 nan 8.290 nan 0.000 0.613 68 A N 0.156 122.952 122.820 -0.041 0.000 1.908 68 A HA 0.263 4.584 4.320 0.001 0.000 0.218 68 A C 2.612 180.182 177.584 -0.024 0.000 1.181 68 A CA 2.661 54.683 52.037 -0.025 0.000 0.627 68 A CB -0.570 18.423 19.000 -0.012 0.000 0.818 68 A HN 2.401 nan 8.150 nan 0.000 0.445 69 G N -0.992 107.793 108.800 -0.024 0.000 3.189 69 G HA2 0.421 4.381 3.960 0.001 0.000 0.225 69 G HA3 0.421 4.381 3.960 0.001 0.000 0.225 69 G C 0.727 175.621 174.900 -0.011 0.000 1.159 69 G CA 0.583 45.674 45.100 -0.015 0.000 0.763 69 G HN 0.730 nan 8.290 nan 0.000 0.549 70 G N -0.309 108.471 108.800 -0.033 0.000 2.570 70 G HA2 0.424 4.384 3.960 0.001 0.000 0.276 70 G HA3 0.424 4.384 3.960 0.001 0.000 0.276 70 G C -1.039 173.882 174.900 0.036 0.000 1.346 70 G CA -0.551 44.533 45.100 -0.026 0.000 1.034 70 G HN 0.277 nan 8.290 nan 0.000 0.512 71 F N -0.893 118.945 119.950 -0.187 0.000 2.689 71 F HA 0.489 5.016 4.527 0.001 0.000 0.332 71 F C -1.518 174.215 175.800 -0.113 0.000 1.209 71 F CA -1.765 56.159 58.000 -0.126 0.000 1.028 71 F CB 1.088 40.057 39.000 -0.052 0.000 1.291 71 F HN 0.252 nan 8.300 nan 0.000 0.500 72 F N 6.408 126.056 119.950 -0.504 0.000 2.494 72 F HA 0.269 4.797 4.527 0.001 0.000 0.369 72 F C 1.475 176.738 175.800 -0.896 0.000 1.098 72 F CA 0.012 57.707 58.000 -0.509 0.000 1.154 72 F CB 0.854 39.661 39.000 -0.322 0.000 1.103 72 F HN 0.526 nan 8.300 nan 0.000 0.549 73 K N 1.906 122.085 120.400 -0.369 0.000 2.360 73 K HA -0.089 4.232 4.320 0.001 0.000 0.201 73 K C 1.939 178.421 176.600 -0.197 0.000 1.046 73 K CA 1.033 57.148 56.287 -0.286 0.000 0.945 73 K CB 0.012 32.503 32.500 -0.016 0.000 0.750 73 K HN 0.855 nan 8.250 nan 0.000 0.464 74 G N 0.940 109.637 108.800 -0.172 0.000 2.765 74 G HA2 -0.047 3.913 3.960 0.001 0.000 0.218 74 G HA3 -0.047 3.913 3.960 0.001 0.000 0.218 74 G C 1.387 176.182 174.900 -0.176 0.000 1.271 74 G CA -0.191 44.816 45.100 -0.155 0.000 0.865 74 G HN 0.016 nan 8.290 nan 0.000 0.604 75 I N 1.612 122.058 120.570 -0.207 0.000 2.145 75 I HA -0.202 3.968 4.170 0.001 0.000 0.244 75 I C 1.665 177.716 176.117 -0.110 0.000 1.075 75 I CA 1.539 62.726 61.300 -0.188 0.000 1.332 75 I CB -0.045 37.776 38.000 -0.298 0.000 1.033 75 I HN 0.090 nan 8.210 nan 0.000 0.410 76 D N 0.319 120.634 120.400 -0.142 0.000 2.340 76 D HA 0.102 4.743 4.640 0.001 0.000 0.220 76 D C 1.715 178.035 176.300 0.033 0.000 1.039 76 D CA 0.673 54.623 54.000 -0.085 0.000 0.866 76 D CB 0.337 41.040 40.800 -0.161 0.000 0.913 76 D HN 0.349 nan 8.370 nan 0.000 0.523 77 A N 0.043 122.840 122.820 -0.038 0.000 2.267 77 A HA 0.156 4.476 4.320 0.001 0.000 0.213 77 A C 0.834 178.468 177.584 0.082 0.000 1.192 77 A CA -0.168 51.952 52.037 0.138 0.000 0.851 77 A CB -0.044 18.993 19.000 0.062 0.000 0.881 77 A HN 0.082 nan 8.150 nan 0.000 0.494 78 L N 1.195 122.444 121.223 0.043 0.000 2.418 78 L HA 0.194 4.534 4.340 0.001 0.000 0.274 78 L C -1.100 175.829 176.870 0.099 0.000 1.135 78 L CA -1.007 53.875 54.840 0.069 0.000 0.870 78 L CB 0.563 42.647 42.059 0.042 0.000 1.154 78 L HN 0.130 nan 8.230 nan 0.000 0.462 79 P HA -0.044 nan 4.420 nan 0.000 0.224 79 P C 0.088 177.431 177.300 0.072 0.000 1.157 79 P CA 0.881 64.044 63.100 0.106 0.000 0.799 79 P CB 0.458 32.235 31.700 0.129 0.000 0.809 80 L N 0.758 122.019 121.223 0.063 0.000 2.287 80 L HA 0.421 4.761 4.340 0.001 0.000 0.287 80 L C 0.294 177.178 176.870 0.022 0.000 1.022 80 L CA -0.361 54.500 54.840 0.035 0.000 0.814 80 L CB 1.647 43.719 42.059 0.022 0.000 1.217 80 L HN -0.083 nan 8.230 nan 0.000 0.420 81 T N -0.341 114.224 114.554 0.019 0.000 2.900 81 T HA 0.909 5.259 4.350 0.001 0.000 0.295 81 T C -0.198 174.507 174.700 0.009 0.000 1.044 81 T CA -0.635 61.470 62.100 0.007 0.000 0.995 81 T CB 2.392 71.271 68.868 0.018 0.000 1.072 81 T HN 0.697 nan 8.240 nan 0.000 0.473 82 G N 0.533 109.332 108.800 -0.002 0.000 2.782 82 G HA2 0.618 4.578 3.960 0.001 0.000 0.304 82 G HA3 0.618 4.578 3.960 0.001 0.000 0.304 82 G C -2.099 172.816 174.900 0.024 0.000 1.315 82 G CA -0.950 44.162 45.100 0.019 0.000 0.791 82 G HN 0.734 nan 8.290 nan 0.000 0.519 83 Q N -0.412 119.431 119.800 0.071 0.000 2.323 83 Q HA 0.578 4.918 4.340 0.001 0.000 0.271 83 Q C -1.369 174.768 176.000 0.228 0.000 1.048 83 Q CA -0.777 55.100 55.803 0.124 0.000 0.792 83 Q CB 2.481 31.287 28.738 0.114 0.000 1.280 83 Q HN 0.701 nan 8.270 nan 0.000 0.441 84 Y N -1.088 119.272 120.300 0.100 0.000 2.562 84 Y HA 0.863 5.414 4.550 0.001 0.000 0.343 84 Y C -0.641 175.339 175.900 0.133 0.000 1.025 84 Y CA -1.876 56.293 58.100 0.114 0.000 1.082 84 Y CB 0.696 39.224 38.460 0.113 0.000 1.264 84 Y HN 0.543 nan 8.280 nan 0.000 0.478 85 T N -0.072 114.505 114.554 0.039 0.000 2.867 85 T HA 0.488 4.838 4.350 0.001 0.000 0.282 85 T C -0.685 173.828 174.700 -0.311 0.000 1.000 85 T CA -0.341 61.685 62.100 -0.123 0.000 1.042 85 T CB 0.698 69.622 68.868 0.094 0.000 0.973 85 T HN 0.966 nan 8.240 nan 0.000 0.465 86 H N -0.296 118.702 119.070 -0.120 0.000 2.750 86 H HA 0.306 4.862 4.556 0.001 0.000 0.252 86 H C -0.295 174.966 175.328 -0.112 0.000 1.176 86 H CA -1.179 54.747 56.048 -0.204 0.000 0.987 86 H CB -1.237 28.451 29.762 -0.123 0.000 1.810 86 H HN 0.716 nan 8.280 nan 0.000 0.630 87 Y N 0.554 120.809 120.300 -0.074 0.000 2.683 87 Y HA 0.504 5.054 4.550 0.001 0.000 0.340 87 Y C 0.534 176.421 175.900 -0.021 0.000 1.245 87 Y CA -0.794 57.291 58.100 -0.025 0.000 1.485 87 Y CB 0.329 38.755 38.460 -0.056 0.000 1.328 87 Y HN 0.311 nan 8.280 nan 0.000 0.603 88 A N 4.011 126.868 122.820 0.062 0.000 2.517 88 A HA 0.805 5.126 4.320 0.001 0.000 0.280 88 A C -0.768 176.844 177.584 0.047 0.000 1.353 88 A CA -1.079 50.954 52.037 -0.007 0.000 0.907 88 A CB 0.401 19.403 19.000 0.003 0.000 1.495 88 A HN 0.819 nan 8.150 nan 0.000 0.506 89 L N 0.445 121.681 121.223 0.020 0.000 2.354 89 L HA 0.361 4.701 4.340 0.001 0.000 0.269 89 L C -0.045 176.842 176.870 0.028 0.000 1.005 89 L CA -0.873 53.980 54.840 0.022 0.000 0.819 89 L CB 1.598 43.671 42.059 0.023 0.000 1.311 89 L HN 0.762 nan 8.230 nan 0.000 0.423 90 N N 2.327 121.021 118.700 -0.011 0.000 2.442 90 N HA -0.011 4.729 4.740 0.001 0.000 0.265 90 N C 0.603 176.101 175.510 -0.019 0.000 1.138 90 N CA 0.190 53.233 53.050 -0.013 0.000 0.956 90 N CB 1.391 39.855 38.487 -0.037 0.000 1.067 90 N HN 0.670 nan 8.380 nan 0.000 0.474 91 K N 4.017 124.392 120.400 -0.042 0.000 2.097 91 K HA -0.120 4.201 4.320 0.001 0.000 0.206 91 K C 1.226 177.743 176.600 -0.139 0.000 1.049 91 K CA 1.258 57.456 56.287 -0.148 0.000 0.933 91 K CB 0.234 32.455 32.500 -0.465 0.000 0.717 91 K HN 0.516 nan 8.250 nan 0.000 0.442 92 K N -0.531 119.807 120.400 -0.104 0.000 2.062 92 K HA -0.064 4.256 4.320 0.001 0.000 0.205 92 K C 2.099 178.673 176.600 -0.042 0.000 1.051 92 K CA 1.794 58.037 56.287 -0.073 0.000 0.941 92 K CB 0.063 32.526 32.500 -0.061 0.000 0.719 92 K HN 0.362 nan 8.250 nan 0.000 0.440 93 T N -3.639 110.894 114.554 -0.036 0.000 3.040 93 T HA 0.186 4.536 4.350 0.001 0.000 0.252 93 T C 1.595 176.287 174.700 -0.014 0.000 1.064 93 T CA 0.552 62.640 62.100 -0.019 0.000 1.110 93 T CB 0.509 69.366 68.868 -0.018 0.000 0.921 93 T HN 0.323 nan 8.240 nan 0.000 0.480 94 G N 1.669 110.454 108.800 -0.024 0.000 2.184 94 G HA2 -0.289 3.671 3.960 0.001 0.000 0.264 94 G HA3 -0.289 3.671 3.960 0.001 0.000 0.264 94 G C 0.113 175.007 174.900 -0.010 0.000 0.975 94 G CA 0.486 45.576 45.100 -0.017 0.000 0.642 94 G HN 0.687 nan 8.290 nan 0.000 0.536 95 K N 1.050 121.435 120.400 -0.024 0.000 2.180 95 K HA 0.450 4.770 4.320 0.001 0.000 0.251 95 K C -2.240 174.303 176.600 -0.095 0.000 1.014 95 K CA -1.617 54.641 56.287 -0.047 0.000 0.913 95 K CB 0.453 32.925 32.500 -0.045 0.000 1.008 95 K HN 0.037 nan 8.250 nan 0.000 0.490 96 P HA -0.050 nan 4.420 nan 0.000 0.268 96 P C -1.163 175.815 177.300 -0.537 0.000 1.205 96 P CA 0.196 63.106 63.100 -0.318 0.000 0.771 96 P CB 0.476 31.818 31.700 -0.598 0.000 0.858 97 D N 1.775 121.966 120.400 -0.348 0.000 2.440 97 D HA 0.144 4.785 4.640 0.001 0.000 0.239 97 D C 0.035 176.208 176.300 -0.211 0.000 1.084 97 D CA -0.465 53.373 54.000 -0.270 0.000 0.843 97 D CB 0.479 41.238 40.800 -0.069 0.000 1.097 97 D HN 0.254 nan 8.370 nan 0.000 0.531 98 Y N 1.611 121.958 120.300 0.077 0.000 2.509 98 Y HA 0.068 4.618 4.550 0.001 0.000 0.293 98 Y C 0.915 176.885 175.900 0.118 0.000 1.133 98 Y CA 0.219 58.369 58.100 0.084 0.000 1.283 98 Y CB 0.350 38.824 38.460 0.023 0.000 1.001 98 Y HN 0.144 nan 8.280 nan 0.000 0.555 99 V N 0.387 120.419 119.914 0.196 0.000 2.326 99 V HA 0.208 4.328 4.120 0.001 0.000 0.281 99 V C 0.252 176.421 176.094 0.126 0.000 1.015 99 V CA -1.000 61.405 62.300 0.174 0.000 0.823 99 V CB 1.163 33.068 31.823 0.137 0.000 1.009 99 V HN 0.028 nan 8.190 nan 0.000 0.436 100 T N 3.593 118.241 114.554 0.158 0.000 2.899 100 T HA 0.272 4.622 4.350 0.001 0.000 0.295 100 T C -0.057 174.697 174.700 0.090 0.000 1.033 100 T CA -0.455 61.709 62.100 0.108 0.000 1.084 100 T CB 0.741 69.693 68.868 0.141 0.000 0.979 100 T HN 0.942 nan 8.240 nan 0.000 0.532 101 D N 1.676 122.122 120.400 0.077 0.000 2.466 101 D HA 0.279 4.920 4.640 0.001 0.000 0.262 101 D C 1.032 177.432 176.300 0.167 0.000 1.177 101 D CA -0.609 53.476 54.000 0.141 0.000 1.035 101 D CB 0.475 41.310 40.800 0.058 0.000 1.105 101 D HN 0.405 nan 8.370 nan 0.000 0.551 102 S N -0.589 115.268 115.700 0.261 0.000 2.423 102 S HA -0.008 4.462 4.470 0.001 0.000 0.231 102 S C 1.864 176.498 174.600 0.056 0.000 1.014 102 S CA 0.845 59.185 58.200 0.232 0.000 0.965 102 S CB -0.386 62.983 63.200 0.283 0.000 0.785 102 S HN 0.655 nan 8.310 nan 0.000 0.495 103 A N 1.896 124.721 122.820 0.009 0.000 1.855 103 A HA 0.191 4.511 4.320 0.001 0.000 0.215 103 A C 2.390 179.869 177.584 -0.175 0.000 1.191 103 A CA 1.542 53.523 52.037 -0.092 0.000 0.613 103 A CB -1.172 17.777 19.000 -0.085 0.000 0.829 103 A HN 0.506 nan 8.150 nan 0.000 0.442 104 A N 0.299 123.034 122.820 -0.143 0.000 1.933 104 A HA -0.082 4.238 4.320 0.001 0.000 0.218 104 A C 2.496 179.968 177.584 -0.187 0.000 1.175 104 A CA 2.368 54.296 52.037 -0.181 0.000 0.628 104 A CB -0.895 18.031 19.000 -0.124 0.000 0.814 104 A HN 0.864 nan 8.150 nan 0.000 0.444 105 S N 0.245 115.873 115.700 -0.121 0.000 2.357 105 S HA 0.093 4.563 4.470 0.001 0.000 0.221 105 S C 2.167 176.510 174.600 -0.428 0.000 1.031 105 S CA 1.121 59.265 58.200 -0.093 0.000 0.982 105 S CB -0.800 62.477 63.200 0.129 0.000 0.853 105 S HN 0.862 nan 8.310 nan 0.000 0.458 106 A N 1.945 124.340 122.820 -0.707 0.000 1.933 106 A HA -0.050 4.270 4.320 0.001 0.000 0.218 106 A C 2.374 179.276 177.584 -1.138 0.000 1.175 106 A CA 2.070 53.174 52.037 -1.555 0.000 0.628 106 A CB -1.681 16.834 19.000 -0.808 0.000 0.814 106 A HN 0.558 nan 8.150 nan 0.000 0.444 107 T N 0.266 114.458 114.554 -0.604 0.000 2.833 107 T HA -0.014 4.336 4.350 0.001 0.000 0.269 107 T C 2.159 176.623 174.700 -0.395 0.000 1.054 107 T CA 1.427 63.266 62.100 -0.435 0.000 1.135 107 T CB -0.376 68.302 68.868 -0.316 0.000 0.869 107 T HN 0.609 nan 8.240 nan 0.000 0.466 108 A N 1.465 124.077 122.820 -0.345 0.000 1.873 108 A HA -0.072 4.248 4.320 0.001 0.000 0.215 108 A C 2.151 179.705 177.584 -0.050 0.000 1.186 108 A CA 1.677 53.599 52.037 -0.191 0.000 0.616 108 A CB -1.050 17.876 19.000 -0.123 0.000 0.823 108 A HN 0.855 nan 8.150 nan 0.000 0.442 109 W N 0.807 122.122 121.300 0.024 0.000 2.584 109 W HA 0.053 4.714 4.660 0.000 0.000 0.264 109 W C 1.819 178.446 176.519 0.181 0.000 1.264 109 W CA 1.224 58.647 57.345 0.131 0.000 1.306 109 W CB -0.834 28.728 29.460 0.169 0.000 1.110 109 W HN 0.337 nan 8.180 nan 0.000 0.606 110 S N -1.713 113.918 115.700 -0.114 0.000 2.528 110 S HA 0.113 4.583 4.470 0.001 0.000 0.219 110 S C 1.426 176.023 174.600 -0.005 0.000 0.985 110 S CA 1.038 59.249 58.200 0.020 0.000 0.914 110 S CB -0.232 62.835 63.200 -0.221 0.000 0.776 110 S HN 0.240 nan 8.310 nan 0.000 0.526 111 T N -0.568 113.765 114.554 -0.368 0.000 3.010 111 T HA 0.452 4.803 4.350 0.001 0.000 0.253 111 T C 1.090 174.796 174.700 -1.656 0.000 0.939 111 T CA 0.635 62.255 62.100 -0.800 0.000 0.910 111 T CB 0.140 68.774 68.868 -0.391 0.000 1.226 111 T HN 0.851 nan 8.240 nan 0.000 0.508 112 G N 1.428 109.565 108.800 -1.104 0.000 2.159 112 G HA2 -0.216 3.745 3.960 0.001 0.000 0.256 112 G HA3 -0.216 3.745 3.960 0.001 0.000 0.256 112 G C 0.021 174.759 174.900 -0.270 0.000 0.977 112 G CA 0.327 45.021 45.100 -0.676 0.000 0.652 112 G HN 0.651 nan 8.290 nan 0.000 0.531 113 V N 1.052 120.754 119.914 -0.354 0.000 2.540 113 V HA 0.543 4.663 4.120 0.001 0.000 0.302 113 V C 0.466 176.433 176.094 -0.212 0.000 1.035 113 V CA -1.670 60.465 62.300 -0.275 0.000 0.873 113 V CB 1.877 33.437 31.823 -0.439 0.000 0.992 113 V HN 0.194 nan 8.190 nan 0.000 0.428 114 K N 1.796 122.101 120.400 -0.159 0.000 2.319 114 K HA 0.505 4.825 4.320 0.001 0.000 0.265 114 K C 0.077 176.594 176.600 -0.139 0.000 1.000 114 K CA 0.165 56.357 56.287 -0.159 0.000 0.943 114 K CB 1.278 33.696 32.500 -0.137 0.000 0.950 114 K HN 0.873 nan 8.250 nan 0.000 0.485 115 T N 0.082 114.551 114.554 -0.142 0.000 2.671 115 T HA 0.419 4.769 4.350 0.001 0.000 0.300 115 T C -1.444 173.200 174.700 -0.094 0.000 1.238 115 T CA -0.770 61.250 62.100 -0.133 0.000 1.020 115 T CB 0.329 69.049 68.868 -0.247 0.000 1.503 115 T HN 0.408 nan 8.240 nan 0.000 0.497 116 Y N 0.956 121.211 120.300 -0.074 0.000 2.301 116 Y HA 0.640 5.190 4.550 0.001 0.000 0.328 116 Y C 0.522 176.393 175.900 -0.048 0.000 1.242 116 Y CA -1.356 56.709 58.100 -0.059 0.000 1.323 116 Y CB -0.104 38.322 38.460 -0.058 0.000 1.266 116 Y HN 0.361 nan 8.280 nan 0.000 0.527 117 N N 1.448 120.213 118.700 0.108 0.000 2.359 117 N HA 0.221 4.962 4.740 0.001 0.000 0.261 117 N C 1.100 176.648 175.510 0.062 0.000 1.267 117 N CA 1.479 54.556 53.050 0.044 0.000 0.864 117 N CB 0.669 39.188 38.487 0.053 0.000 1.063 117 N HN 1.103 nan 8.380 nan 0.000 0.474 118 G N -0.007 108.766 108.800 -0.044 0.000 2.213 118 G HA2 -0.216 3.744 3.960 0.001 0.000 0.236 118 G HA3 -0.216 3.744 3.960 0.001 0.000 0.236 118 G C 0.237 175.046 174.900 -0.151 0.000 0.991 118 G CA 0.188 45.269 45.100 -0.031 0.000 0.629 118 G HN 0.912 nan 8.290 nan 0.000 0.517 119 A N 0.267 122.803 122.820 -0.474 0.000 2.388 119 A HA 0.752 5.072 4.320 0.001 0.000 0.257 119 A C 0.099 177.483 177.584 -0.333 0.000 1.095 119 A CA 0.154 51.830 52.037 -0.602 0.000 0.791 119 A CB 0.472 18.715 19.000 -1.260 0.000 1.029 119 A HN 0.905 nan 8.150 nan 0.000 0.489 120 L N 2.181 123.267 121.223 -0.229 0.000 2.372 120 L HA 0.524 4.865 4.340 0.001 0.000 0.273 120 L C 1.090 177.846 176.870 -0.190 0.000 0.989 120 L CA 0.127 54.845 54.840 -0.204 0.000 0.841 120 L CB 1.551 43.513 42.059 -0.163 0.000 1.225 120 L HN 1.214 nan 8.230 nan 0.000 0.414 121 G N 2.731 111.415 108.800 -0.194 0.000 2.168 121 G HA2 -0.226 3.735 3.960 0.001 0.000 0.257 121 G HA3 -0.226 3.735 3.960 0.001 0.000 0.257 121 G C -0.057 174.954 174.900 0.185 0.000 0.997 121 G CA 0.469 45.524 45.100 -0.074 0.000 0.708 121 G HN 0.668 nan 8.290 nan 0.000 0.520 122 V N -2.456 117.483 119.914 0.042 0.000 2.914 122 V HA 0.888 5.008 4.120 0.001 0.000 0.314 122 V C 0.036 176.165 176.094 0.058 0.000 1.084 122 V CA -0.499 61.852 62.300 0.085 0.000 0.963 122 V CB 2.177 34.038 31.823 0.064 0.000 1.025 122 V HN 0.397 nan 8.190 nan 0.000 0.432 123 D N 2.419 122.924 120.400 0.176 0.000 2.506 123 D HA 0.298 4.938 4.640 0.001 0.000 0.272 123 D C 1.368 177.737 176.300 0.114 0.000 1.214 123 D CA -0.251 53.816 54.000 0.113 0.000 1.067 123 D CB 0.712 41.642 40.800 0.216 0.000 1.117 123 D HN 0.794 nan 8.370 nan 0.000 0.578 124 I N -2.772 117.800 120.570 0.002 0.000 2.567 124 I HA -0.161 4.010 4.170 0.001 0.000 0.257 124 I C 0.873 176.898 176.117 -0.154 0.000 1.184 124 I CA 0.966 62.267 61.300 0.002 0.000 1.451 124 I CB -0.589 37.311 38.000 -0.167 0.000 1.089 124 I HN 0.238 nan 8.210 nan 0.000 0.441 125 H N 2.066 121.211 119.070 0.125 0.000 2.533 125 H HA 0.179 4.736 4.556 0.001 0.000 0.271 125 H C 0.208 175.583 175.328 0.077 0.000 1.000 125 H CA 0.480 56.572 56.048 0.072 0.000 1.149 125 H CB -0.258 29.537 29.762 0.054 0.000 1.375 125 H HN 0.568 nan 8.280 nan 0.000 0.582 126 E N 0.315 120.631 120.200 0.193 0.000 2.791 126 E HA -0.200 4.150 4.350 0.001 0.000 0.271 126 E C -0.416 176.241 176.600 0.094 0.000 1.044 126 E CA 0.405 56.903 56.400 0.163 0.000 0.814 126 E CB -1.300 28.477 29.700 0.128 0.000 1.400 126 E HN 0.463 nan 8.360 nan 0.000 0.423 127 K N 1.350 121.800 120.400 0.083 0.000 2.143 127 K HA 0.242 4.562 4.320 0.001 0.000 0.272 127 K C -0.185 176.305 176.600 -0.184 0.000 1.001 127 K CA -0.744 55.506 56.287 -0.062 0.000 0.915 127 K CB 0.786 33.225 32.500 -0.102 0.000 1.047 127 K HN -0.036 nan 8.250 nan 0.000 0.458 128 D N 1.926 122.175 120.400 -0.251 0.000 2.372 128 D HA 0.126 4.767 4.640 0.001 0.000 0.243 128 D C -0.169 175.824 176.300 -0.512 0.000 1.121 128 D CA 0.349 54.181 54.000 -0.280 0.000 0.898 128 D CB 0.547 41.124 40.800 -0.372 0.000 1.202 128 D HN 0.350 nan 8.370 nan 0.000 0.428 129 H N 0.285 119.303 119.070 -0.087 0.000 2.851 129 H HA 0.360 4.916 4.556 0.001 0.000 0.372 129 H C -2.338 172.967 175.328 -0.039 0.000 1.158 129 H CA -1.596 54.402 56.048 -0.084 0.000 1.159 129 H CB 1.952 31.659 29.762 -0.092 0.000 1.757 129 H HN 0.091 nan 8.280 nan 0.000 0.546 130 P HA 0.061 nan 4.420 nan 0.000 0.274 130 P C 0.070 177.438 177.300 0.113 0.000 1.231 130 P CA -0.284 62.868 63.100 0.087 0.000 0.790 130 P CB 0.698 32.431 31.700 0.056 0.000 0.951 131 T N -0.946 113.687 114.554 0.132 0.000 2.934 131 T HA 0.273 4.624 4.350 0.001 0.000 0.283 131 T C 1.111 175.855 174.700 0.073 0.000 1.005 131 T CA -0.546 61.601 62.100 0.080 0.000 1.041 131 T CB 0.442 69.319 68.868 0.015 0.000 1.042 131 T HN 0.150 nan 8.240 nan 0.000 0.505 132 I N 1.472 122.080 120.570 0.063 0.000 2.264 132 I HA -0.049 4.122 4.170 0.001 0.000 0.248 132 I C 2.091 177.956 176.117 -0.421 0.000 1.111 132 I CA 1.218 62.408 61.300 -0.183 0.000 1.382 132 I CB -0.509 37.305 38.000 -0.310 0.000 1.060 132 I HN 0.802 nan 8.210 nan 0.000 0.418 133 L N -0.093 120.892 121.223 -0.397 0.000 2.056 133 L HA -0.209 4.131 4.340 0.001 0.000 0.207 133 L C 2.348 179.181 176.870 -0.061 0.000 1.078 133 L CA 1.597 56.288 54.840 -0.247 0.000 0.749 133 L CB -0.456 41.599 42.059 -0.007 0.000 0.901 133 L HN 0.255 nan 8.230 nan 0.000 0.433 134 E N -0.367 119.822 120.200 -0.019 0.000 2.051 134 E HA -0.262 4.089 4.350 0.001 0.000 0.192 134 E C 2.192 178.798 176.600 0.009 0.000 0.991 134 E CA 1.815 58.230 56.400 0.025 0.000 0.799 134 E CB -0.204 29.533 29.700 0.062 0.000 0.748 134 E HN 0.533 nan 8.360 nan 0.000 0.449 135 M N 0.487 120.080 119.600 -0.012 0.000 2.117 135 M HA -0.162 4.318 4.480 0.001 0.000 0.262 135 M C 2.444 178.726 176.300 -0.030 0.000 1.065 135 M CA 1.477 56.767 55.300 -0.017 0.000 1.114 135 M CB -0.206 32.377 32.600 -0.028 0.000 1.361 135 M HN 0.142 nan 8.290 nan 0.000 0.408 136 A N 0.450 123.235 122.820 -0.058 0.000 1.865 136 A HA -0.241 4.079 4.320 0.001 0.000 0.217 136 A C 2.124 179.728 177.584 0.034 0.000 1.191 136 A CA 2.195 54.226 52.037 -0.010 0.000 0.623 136 A CB -0.727 18.280 19.000 0.013 0.000 0.826 136 A HN 0.452 nan 8.150 nan 0.000 0.444 137 K N -0.413 120.010 120.400 0.039 0.000 2.032 137 K HA -0.124 4.197 4.320 0.001 0.000 0.209 137 K C 2.149 178.770 176.600 0.036 0.000 1.048 137 K CA 1.399 57.716 56.287 0.049 0.000 0.927 137 K CB -0.395 32.136 32.500 0.051 0.000 0.712 137 K HN 0.364 nan 8.250 nan 0.000 0.441 138 A N 0.781 123.617 122.820 0.026 0.000 1.948 138 A HA -0.144 4.176 4.320 0.001 0.000 0.220 138 A C 2.121 179.718 177.584 0.020 0.000 1.177 138 A CA 2.004 54.054 52.037 0.021 0.000 0.636 138 A CB -0.729 18.281 19.000 0.017 0.000 0.815 138 A HN 0.486 nan 8.150 nan 0.000 0.449 139 A N -1.969 120.862 122.820 0.019 0.000 2.278 139 A HA 0.430 4.750 4.320 0.001 0.000 0.212 139 A C 1.719 179.320 177.584 0.028 0.000 1.213 139 A CA 1.087 53.135 52.037 0.019 0.000 0.840 139 A CB -1.035 17.971 19.000 0.011 0.000 0.866 139 A HN 1.926 nan 8.150 nan 0.000 0.489 140 G N -1.177 107.644 108.800 0.034 0.000 2.159 140 G HA2 -0.210 3.750 3.960 0.001 0.000 0.256 140 G HA3 -0.210 3.750 3.960 0.001 0.000 0.256 140 G C 0.110 175.044 174.900 0.058 0.000 0.977 140 G CA 0.288 45.412 45.100 0.041 0.000 0.652 140 G HN 0.449 nan 8.290 nan 0.000 0.531 141 L N 0.698 121.964 121.223 0.072 0.000 2.395 141 L HA 0.660 5.001 4.340 0.001 0.000 0.269 141 L C 1.221 178.170 176.870 0.131 0.000 1.133 141 L CA -0.301 54.605 54.840 0.110 0.000 0.812 141 L CB 1.042 43.176 42.059 0.125 0.000 1.125 141 L HN 0.302 nan 8.230 nan 0.000 0.452 142 A N 1.783 124.702 122.820 0.166 0.000 2.407 142 A HA 0.522 4.843 4.320 0.001 0.000 0.248 142 A C 0.207 177.921 177.584 0.216 0.000 1.082 142 A CA -0.125 52.002 52.037 0.149 0.000 0.785 142 A CB 0.190 19.251 19.000 0.102 0.000 1.020 142 A HN 0.772 nan 8.150 nan 0.000 0.489 143 T N -0.577 114.077 114.554 0.167 0.000 2.881 143 T HA 0.708 5.058 4.350 0.001 0.000 0.290 143 T C -0.235 174.556 174.700 0.152 0.000 1.000 143 T CA 0.013 62.255 62.100 0.237 0.000 0.978 143 T CB 1.706 70.710 68.868 0.227 0.000 0.997 143 T HN 1.400 nan 8.240 nan 0.000 0.443 144 G N 1.196 110.086 108.800 0.150 0.000 2.571 144 G HA2 0.597 4.558 3.960 0.001 0.000 0.304 144 G HA3 0.597 4.558 3.960 0.001 0.000 0.304 144 G C -1.495 173.454 174.900 0.082 0.000 1.314 144 G CA -0.830 44.304 45.100 0.056 0.000 0.975 144 G HN 0.754 nan 8.290 nan 0.000 0.485 145 N N 0.761 119.507 118.700 0.076 0.000 2.558 145 N HA 0.501 5.241 4.740 0.001 0.000 0.285 145 N C -1.398 174.147 175.510 0.059 0.000 1.112 145 N CA -0.264 52.842 53.050 0.094 0.000 0.857 145 N CB 1.976 40.538 38.487 0.125 0.000 1.376 145 N HN 0.276 nan 8.380 nan 0.000 0.526 146 V N 1.312 121.250 119.914 0.041 0.000 2.709 146 V HA 0.790 4.910 4.120 0.001 0.000 0.308 146 V C -0.413 175.701 176.094 0.033 0.000 1.062 146 V CA -0.626 61.693 62.300 0.032 0.000 0.901 146 V CB 1.748 33.569 31.823 -0.003 0.000 1.003 146 V HN 0.658 nan 8.190 nan 0.000 0.425 147 S N 1.310 117.036 115.700 0.044 0.000 2.547 147 S HA 0.432 4.902 4.470 0.001 0.000 0.270 147 S C 0.586 175.211 174.600 0.042 0.000 1.150 147 S CA 0.247 58.470 58.200 0.039 0.000 0.850 147 S CB 2.149 65.378 63.200 0.050 0.000 1.118 147 S HN 1.042 nan 8.310 nan 0.000 0.461 148 T N 0.643 115.211 114.554 0.024 0.000 3.100 148 T HA 0.482 4.832 4.350 0.001 0.000 0.253 148 T C 0.812 175.537 174.700 0.043 0.000 1.118 148 T CA 0.479 62.595 62.100 0.025 0.000 1.058 148 T CB -0.120 68.744 68.868 -0.007 0.000 0.953 148 T HN 0.842 nan 8.240 nan 0.000 0.515 149 A N 1.325 124.173 122.820 0.046 0.000 2.287 149 A HA 0.438 4.759 4.320 0.001 0.000 0.273 149 A C 0.170 177.781 177.584 0.044 0.000 1.091 149 A CA -0.696 51.372 52.037 0.053 0.000 0.817 149 A CB 0.015 19.050 19.000 0.059 0.000 1.069 149 A HN 0.540 nan 8.150 nan 0.000 0.492 150 E N -0.134 120.091 120.200 0.041 0.000 2.975 150 E HA -0.106 4.245 4.350 0.001 0.000 0.269 150 E C 0.465 177.033 176.600 -0.053 0.000 0.905 150 E CA 0.200 56.601 56.400 0.002 0.000 0.967 150 E CB 0.053 29.749 29.700 -0.008 0.000 0.925 150 E HN 0.544 nan 8.360 nan 0.000 0.507 151 L N 3.175 124.370 121.223 -0.047 0.000 2.362 151 L HA -0.199 4.141 4.340 0.001 0.000 0.219 151 L C 1.804 178.579 176.870 -0.158 0.000 1.134 151 L CA 0.826 55.635 54.840 -0.052 0.000 0.807 151 L CB -0.138 41.930 42.059 0.015 0.000 0.927 151 L HN 0.521 nan 8.230 nan 0.000 0.447 152 Q N -0.830 118.761 119.800 -0.350 0.000 2.378 152 Q HA -0.027 4.314 4.340 0.001 0.000 0.205 152 Q C 0.521 176.192 176.000 -0.547 0.000 0.954 152 Q CA 0.270 55.698 55.803 -0.626 0.000 0.901 152 Q CB -0.264 27.672 28.738 -1.337 0.000 0.981 152 Q HN 0.270 nan 8.270 nan 0.000 0.483 153 D N -0.489 119.723 120.400 -0.313 0.000 2.390 153 D HA 0.085 4.726 4.640 0.001 0.000 0.236 153 D C 0.973 177.267 176.300 -0.009 0.000 1.189 153 D CA 0.622 54.597 54.000 -0.043 0.000 0.887 153 D CB 0.749 41.575 40.800 0.044 0.000 1.198 153 D HN 0.121 nan 8.370 nan 0.000 0.444 154 A N 1.923 124.775 122.820 0.055 0.000 1.917 154 A HA -0.220 4.100 4.320 0.001 0.000 0.219 154 A C 2.119 179.698 177.584 -0.009 0.000 1.182 154 A CA 2.439 54.487 52.037 0.019 0.000 0.633 154 A CB -0.888 18.139 19.000 0.045 0.000 0.819 154 A HN 0.694 nan 8.150 nan 0.000 0.448 155 T N 0.171 114.754 114.554 0.048 0.000 2.732 155 T HA -0.053 4.298 4.350 0.001 0.000 0.261 155 T C -0.124 174.629 174.700 0.088 0.000 1.040 155 T CA 1.527 63.682 62.100 0.092 0.000 1.145 155 T CB -1.101 67.883 68.868 0.192 0.000 0.866 155 T HN 0.515 nan 8.240 nan 0.000 0.427 156 P HA 0.068 nan 4.420 nan 0.000 0.217 156 P C 1.476 178.779 177.300 0.006 0.000 1.151 156 P CA 1.181 64.317 63.100 0.060 0.000 0.828 156 P CB -0.179 31.546 31.700 0.041 0.000 0.788 157 A N 1.117 123.911 122.820 -0.044 0.000 1.908 157 A HA -0.120 4.201 4.320 0.001 0.000 0.218 157 A C 2.525 180.036 177.584 -0.121 0.000 1.181 157 A CA 2.322 54.305 52.037 -0.091 0.000 0.627 157 A CB -1.642 17.292 19.000 -0.110 0.000 0.818 157 A HN 0.232 nan 8.150 nan 0.000 0.445 158 A N -0.485 122.255 122.820 -0.133 0.000 2.024 158 A HA -0.064 4.256 4.320 0.001 0.000 0.220 158 A C 2.058 179.526 177.584 -0.193 0.000 1.164 158 A CA 1.493 53.402 52.037 -0.213 0.000 0.643 158 A CB -0.549 18.269 19.000 -0.303 0.000 0.806 158 A HN 0.509 nan 8.150 nan 0.000 0.451 159 L N -0.807 120.366 121.223 -0.084 0.000 2.313 159 L HA -0.062 4.278 4.340 0.001 0.000 0.214 159 L C 1.841 178.680 176.870 -0.053 0.000 1.119 159 L CA 1.284 56.111 54.840 -0.021 0.000 0.809 159 L CB 0.048 42.176 42.059 0.114 0.000 0.933 159 L HN 0.480 nan 8.230 nan 0.000 0.449 160 V N -5.617 114.239 119.914 -0.096 0.000 3.382 160 V HA 0.560 4.680 4.120 0.001 0.000 0.296 160 V C 0.312 176.328 176.094 -0.130 0.000 1.529 160 V CA -0.069 62.191 62.300 -0.066 0.000 1.048 160 V CB 0.259 32.080 31.823 -0.002 0.000 0.878 160 V HN 0.070 nan 8.190 nan 0.000 0.442 161 A N 0.270 122.923 122.820 -0.279 0.000 2.414 161 A HA 0.844 5.164 4.320 0.001 0.000 0.306 161 A C -1.050 176.225 177.584 -0.516 0.000 1.054 161 A CA -0.450 51.433 52.037 -0.258 0.000 0.724 161 A CB 1.051 19.962 19.000 -0.148 0.000 1.267 161 A HN 0.504 nan 8.150 nan 0.000 0.418 162 H N 2.028 121.076 119.070 -0.036 0.000 2.792 162 H HA 0.500 5.056 4.556 0.001 0.000 0.298 162 H C -0.733 174.578 175.328 -0.028 0.000 1.042 162 H CA -0.284 55.740 56.048 -0.040 0.000 1.300 162 H CB 1.157 30.896 29.762 -0.038 0.000 1.431 162 H HN 0.709 nan 8.280 nan 0.000 0.496 163 V N 0.135 120.059 119.914 0.017 0.000 3.007 163 V HA 0.346 4.466 4.120 0.001 0.000 0.311 163 V C 1.127 177.238 176.094 0.028 0.000 1.120 163 V CA -0.788 61.527 62.300 0.026 0.000 0.980 163 V CB 1.927 33.757 31.823 0.012 0.000 1.033 163 V HN 0.660 nan 8.190 nan 0.000 0.429 164 T N -1.238 113.358 114.554 0.070 0.000 3.085 164 T HA 0.166 4.517 4.350 0.001 0.000 0.263 164 T C 0.774 175.568 174.700 0.158 0.000 1.127 164 T CA 0.955 63.142 62.100 0.147 0.000 1.103 164 T CB -0.100 68.860 68.868 0.154 0.000 0.921 164 T HN 1.250 nan 8.240 nan 0.000 0.510 165 S N 0.603 116.350 115.700 0.078 0.000 2.619 165 S HA 0.445 4.915 4.470 0.001 0.000 0.280 165 S C 1.004 175.625 174.600 0.034 0.000 1.150 165 S CA -0.188 58.050 58.200 0.064 0.000 0.978 165 S CB 1.659 64.894 63.200 0.057 0.000 1.041 165 S HN 0.348 nan 8.310 nan 0.000 0.485 166 S N 4.160 119.874 115.700 0.023 0.000 2.500 166 S HA -0.056 4.415 4.470 0.001 0.000 0.239 166 S C 1.214 175.878 174.600 0.107 0.000 0.989 166 S CA 0.636 58.866 58.200 0.051 0.000 0.951 166 S CB -0.445 62.778 63.200 0.038 0.000 0.759 166 S HN 0.783 nan 8.310 nan 0.000 0.523 167 K N 0.190 120.607 120.400 0.029 0.000 2.439 167 K HA 0.106 4.426 4.320 0.001 0.000 0.197 167 K C 0.260 176.846 176.600 -0.023 0.000 1.041 167 K CA 0.426 56.672 56.287 -0.067 0.000 0.970 167 K CB -0.367 32.078 32.500 -0.091 0.000 0.773 167 K HN 0.379 nan 8.250 nan 0.000 0.479 168 c N 2.387 121.033 118.600 0.076 0.000 3.305 168 c HA 0.110 4.681 4.570 0.001 0.000 0.566 168 c C 1.334 175.518 174.090 0.158 0.000 1.178 168 c CA -0.798 55.575 56.329 0.073 0.000 1.317 168 c CB -2.205 40.331 42.510 0.043 0.000 1.634 168 c HN 0.367 nan 8.230 nan 0.000 0.643 169 Y N 1.603 121.867 120.300 -0.060 0.000 2.128 169 Y HA 0.051 4.601 4.550 0.001 0.000 0.284 169 Y C 1.847 177.675 175.900 -0.121 0.000 1.154 169 Y CA 1.599 59.648 58.100 -0.085 0.000 1.149 169 Y CB -0.670 37.746 38.460 -0.074 0.000 0.976 169 Y HN 0.521 nan 8.280 nan 0.000 0.505 170 G N -3.172 105.669 108.800 0.068 0.000 2.866 170 G HA2 0.376 4.337 3.960 0.001 0.000 0.289 170 G HA3 0.376 4.337 3.960 0.001 0.000 0.289 170 G C -2.196 172.695 174.900 -0.014 0.000 1.396 170 G CA -1.006 44.078 45.100 -0.027 0.000 0.848 170 G HN -0.257 nan 8.290 nan 0.000 0.515 171 P HA -0.154 nan 4.420 nan 0.000 0.216 171 P C 2.188 179.485 177.300 -0.004 0.000 1.153 171 P CA 2.228 65.322 63.100 -0.009 0.000 0.858 171 P CB 0.243 31.939 31.700 -0.006 0.000 0.789 172 S N -1.082 114.615 115.700 -0.006 0.000 2.356 172 S HA -0.152 4.318 4.470 0.001 0.000 0.223 172 S C 1.980 176.574 174.600 -0.011 0.000 1.032 172 S CA 1.458 59.653 58.200 -0.007 0.000 1.005 172 S CB -1.038 62.156 63.200 -0.009 0.000 0.867 172 S HN 0.076 nan 8.310 nan 0.000 0.449 173 A N 0.344 123.156 122.820 -0.013 0.000 1.930 173 A HA -0.005 4.315 4.320 0.001 0.000 0.217 173 A C 2.330 179.908 177.584 -0.010 0.000 1.175 173 A CA 2.052 54.076 52.037 -0.022 0.000 0.627 173 A CB -1.360 17.617 19.000 -0.038 0.000 0.815 173 A HN 0.596 nan 8.150 nan 0.000 0.443 174 T N 0.068 114.622 114.554 0.001 0.000 2.777 174 T HA -0.095 4.255 4.350 0.001 0.000 0.266 174 T C 2.221 176.923 174.700 0.003 0.000 1.040 174 T CA 1.657 63.761 62.100 0.006 0.000 1.141 174 T CB -0.300 68.573 68.868 0.008 0.000 0.868 174 T HN 0.473 nan 8.240 nan 0.000 0.444 175 S N 0.872 116.572 115.700 0.000 0.000 2.399 175 S HA -0.112 4.358 4.470 0.001 0.000 0.231 175 S C 2.039 176.638 174.600 -0.003 0.000 1.022 175 S CA 1.014 59.214 58.200 0.000 0.000 0.983 175 S CB -0.198 63.002 63.200 -0.001 0.000 0.803 175 S HN 0.570 nan 8.310 nan 0.000 0.480 176 E N 0.724 120.920 120.200 -0.007 0.000 2.051 176 E HA -0.036 4.314 4.350 0.001 0.000 0.189 176 E C 1.513 178.108 176.600 -0.009 0.000 0.979 176 E CA 0.808 57.202 56.400 -0.010 0.000 0.803 176 E CB 0.122 29.813 29.700 -0.016 0.000 0.761 176 E HN 0.378 nan 8.360 nan 0.000 0.451 177 K N -1.334 119.061 120.400 -0.007 0.000 2.391 177 K HA 0.200 4.521 4.320 0.001 0.000 0.197 177 K C 0.090 176.695 176.600 0.007 0.000 1.087 177 K CA 0.031 56.315 56.287 -0.004 0.000 1.012 177 K CB 1.249 33.743 32.500 -0.010 0.000 0.925 177 K HN 0.024 nan 8.250 nan 0.000 0.547 178 c N 2.507 121.114 118.600 0.011 0.000 3.401 178 c HA 0.246 4.816 4.570 0.001 0.000 0.204 178 c C -1.802 172.297 174.090 0.015 0.000 1.522 178 c CA -1.272 55.069 56.329 0.020 0.000 1.409 178 c CB 0.439 42.966 42.510 0.027 0.000 1.967 178 c HN 0.223 nan 8.230 nan 0.000 0.496 179 P HA -0.085 nan 4.420 nan 0.000 0.220 179 P C 1.600 178.906 177.300 0.009 0.000 1.148 179 P CA 1.645 64.749 63.100 0.007 0.000 0.803 179 P CB 0.195 31.897 31.700 0.003 0.000 0.782 180 G N -0.031 108.777 108.800 0.012 0.000 2.443 180 G HA2 -0.206 3.754 3.960 0.001 0.000 0.219 180 G HA3 -0.206 3.754 3.960 0.001 0.000 0.219 180 G C 1.320 176.230 174.900 0.017 0.000 1.131 180 G CA 0.490 45.598 45.100 0.014 0.000 0.775 180 G HN 0.351 nan 8.290 nan 0.000 0.547 181 N N 0.281 118.993 118.700 0.021 0.000 2.373 181 N HA 0.304 5.044 4.740 0.001 0.000 0.181 181 N C 0.994 176.516 175.510 0.020 0.000 1.082 181 N CA 0.051 53.115 53.050 0.024 0.000 0.885 181 N CB 0.334 38.839 38.487 0.030 0.000 0.977 181 N HN 0.290 nan 8.380 nan 0.000 0.462 182 A N 0.836 123.665 122.820 0.015 0.000 2.520 182 A HA 0.034 4.354 4.320 0.001 0.000 0.245 182 A C 1.223 178.816 177.584 0.015 0.000 1.072 182 A CA -0.222 51.823 52.037 0.013 0.000 0.761 182 A CB 0.154 19.160 19.000 0.009 0.000 1.004 182 A HN 0.260 nan 8.150 nan 0.000 0.499 183 L N 1.993 123.228 121.223 0.020 0.000 2.042 183 L HA -0.171 4.170 4.340 0.001 0.000 0.210 183 L C 2.583 179.464 176.870 0.019 0.000 1.076 183 L CA 2.674 57.529 54.840 0.025 0.000 0.749 183 L CB -0.447 41.634 42.059 0.037 0.000 0.893 183 L HN 0.890 nan 8.230 nan 0.000 0.432 184 E N -0.308 119.901 120.200 0.015 0.000 2.347 184 E HA -0.229 4.121 4.350 0.001 0.000 0.196 184 E C 1.363 177.966 176.600 0.006 0.000 1.008 184 E CA 1.052 57.458 56.400 0.009 0.000 0.852 184 E CB -0.248 29.457 29.700 0.008 0.000 0.783 184 E HN 0.491 nan 8.360 nan 0.000 0.505 185 K N -0.077 120.327 120.400 0.007 0.000 2.397 185 K HA 0.250 4.571 4.320 0.001 0.000 0.202 185 K C 0.708 177.311 176.600 0.004 0.000 1.022 185 K CA 0.418 56.708 56.287 0.004 0.000 1.141 185 K CB 0.683 33.185 32.500 0.004 0.000 0.857 185 K HN 0.275 nan 8.250 nan 0.000 0.514 186 G N 0.426 109.230 108.800 0.006 0.000 2.157 186 G HA2 -0.234 3.727 3.960 0.001 0.000 0.248 186 G HA3 -0.234 3.727 3.960 0.001 0.000 0.248 186 G C 0.425 175.330 174.900 0.008 0.000 0.979 186 G CA -0.259 44.844 45.100 0.005 0.000 0.650 186 G HN 0.497 nan 8.290 nan 0.000 0.529 187 G N -0.763 108.044 108.800 0.012 0.000 2.557 187 G HA2 0.533 4.493 3.960 0.001 0.000 0.292 187 G HA3 0.533 4.493 3.960 0.001 0.000 0.292 187 G C 0.868 175.781 174.900 0.023 0.000 1.237 187 G CA 0.122 45.231 45.100 0.015 0.000 0.978 187 G HN 0.268 nan 8.290 nan 0.000 0.498 188 K N -0.329 120.088 120.400 0.028 0.000 2.365 188 K HA 0.207 4.528 4.320 0.001 0.000 0.199 188 K C 1.218 177.844 176.600 0.043 0.000 1.045 188 K CA 0.824 57.134 56.287 0.039 0.000 0.962 188 K CB -0.098 32.430 32.500 0.048 0.000 0.759 188 K HN 0.918 nan 8.250 nan 0.000 0.469 189 G N 0.825 109.644 108.800 0.033 0.000 2.462 189 G HA2 -0.196 3.765 3.960 0.001 0.000 0.685 189 G HA3 -0.196 3.765 3.960 0.001 0.000 0.685 189 G C -0.365 174.541 174.900 0.010 0.000 1.295 189 G CA -0.469 44.645 45.100 0.023 0.000 0.941 189 G HN 0.199 nan 8.290 nan 0.000 0.554 190 S N -0.944 114.752 115.700 -0.006 0.000 2.596 190 S HA 0.447 4.918 4.470 0.001 0.000 0.260 190 S C 1.855 176.430 174.600 -0.043 0.000 1.336 190 S CA 0.241 58.429 58.200 -0.020 0.000 0.993 190 S CB 0.698 63.877 63.200 -0.035 0.000 0.923 190 S HN 0.975 nan 8.310 nan 0.000 0.567 191 I N 0.838 121.378 120.570 -0.051 0.000 2.208 191 I HA -0.196 3.974 4.170 0.001 0.000 0.245 191 I C 2.661 178.688 176.117 -0.150 0.000 1.097 191 I CA 1.669 62.914 61.300 -0.091 0.000 1.363 191 I CB -0.932 37.005 38.000 -0.104 0.000 1.051 191 I HN 0.742 nan 8.210 nan 0.000 0.413 192 T N -0.101 114.322 114.554 -0.219 0.000 2.821 192 T HA -0.143 4.208 4.350 0.001 0.000 0.267 192 T C 1.729 176.274 174.700 -0.259 0.000 1.046 192 T CA 1.205 63.091 62.100 -0.356 0.000 1.139 192 T CB -0.192 68.303 68.868 -0.622 0.000 0.871 192 T HN 0.410 nan 8.240 nan 0.000 0.454 193 E N 1.064 121.164 120.200 -0.167 0.000 2.072 193 E HA -0.119 4.231 4.350 0.001 0.000 0.191 193 E C 2.503 179.075 176.600 -0.046 0.000 0.985 193 E CA 0.870 57.214 56.400 -0.093 0.000 0.801 193 E CB -0.078 29.601 29.700 -0.035 0.000 0.750 193 E HN 0.540 nan 8.360 nan 0.000 0.452 194 Q N 0.469 120.248 119.800 -0.036 0.000 2.123 194 Q HA -0.101 4.239 4.340 0.001 0.000 0.199 194 Q C 2.410 178.410 176.000 -0.000 0.000 0.966 194 Q CA 0.655 56.460 55.803 0.003 0.000 0.845 194 Q CB -0.083 28.662 28.738 0.012 0.000 0.907 194 Q HN 0.304 nan 8.270 nan 0.000 0.439 195 L N 0.627 121.825 121.223 -0.042 0.000 2.042 195 L HA -0.210 4.130 4.340 0.001 0.000 0.210 195 L C 2.007 178.884 176.870 0.012 0.000 1.076 195 L CA 1.200 56.027 54.840 -0.023 0.000 0.749 195 L CB -0.090 41.933 42.059 -0.060 0.000 0.893 195 L HN 0.215 nan 8.230 nan 0.000 0.432 196 L N -0.215 120.985 121.223 -0.038 0.000 2.141 196 L HA -0.166 4.174 4.340 0.001 0.000 0.209 196 L C 2.248 179.192 176.870 0.124 0.000 1.094 196 L CA 0.712 55.543 54.840 -0.015 0.000 0.763 196 L CB -0.702 41.268 42.059 -0.147 0.000 0.908 196 L HN 0.360 nan 8.230 nan 0.000 0.437 197 N N 0.455 119.200 118.700 0.075 0.000 2.142 197 N HA -0.111 4.630 4.740 0.001 0.000 0.186 197 N C 1.946 177.519 175.510 0.104 0.000 1.023 197 N CA 1.443 54.551 53.050 0.097 0.000 0.852 197 N CB -0.345 38.195 38.487 0.088 0.000 0.998 197 N HN 0.268 nan 8.380 nan 0.000 0.424 198 A N 0.798 123.677 122.820 0.098 0.000 1.908 198 A HA -0.122 4.199 4.320 0.001 0.000 0.218 198 A C 1.084 178.733 177.584 0.109 0.000 1.181 198 A CA 1.192 53.286 52.037 0.096 0.000 0.627 198 A CB -0.511 18.539 19.000 0.083 0.000 0.818 198 A HN 0.417 nan 8.150 nan 0.000 0.445 199 R N -1.728 118.872 120.500 0.167 0.000 3.264 199 R HA -0.164 4.176 4.340 0.001 0.000 0.251 199 R C 0.180 176.532 176.300 0.086 0.000 0.971 199 R CA 0.096 56.285 56.100 0.149 0.000 0.658 199 R CB -2.051 28.265 30.300 0.028 0.000 1.095 199 R HN 0.966 nan 8.270 nan 0.000 0.443 200 A N 0.855 123.751 122.820 0.126 0.000 2.507 200 A HA -0.002 4.318 4.320 0.001 0.000 0.235 200 A C 1.159 178.787 177.584 0.073 0.000 1.070 200 A CA 0.370 52.470 52.037 0.106 0.000 0.768 200 A CB 0.251 19.328 19.000 0.128 0.000 1.011 200 A HN 0.558 nan 8.150 nan 0.000 0.502 201 D N 0.017 120.444 120.400 0.044 0.000 2.117 201 D HA -0.060 4.580 4.640 0.001 0.000 0.197 201 D C 0.190 176.499 176.300 0.015 0.000 0.987 201 D CA 1.644 55.647 54.000 0.005 0.000 0.829 201 D CB -0.049 40.748 40.800 -0.004 0.000 0.961 201 D HN 0.224 nan 8.370 nan 0.000 0.460 202 V N 0.877 120.807 119.914 0.028 0.000 2.443 202 V HA 0.276 4.396 4.120 0.001 0.000 0.293 202 V C -0.405 175.720 176.094 0.050 0.000 1.021 202 V CA -0.439 61.874 62.300 0.022 0.000 0.848 202 V CB 2.106 33.911 31.823 -0.030 0.000 0.998 202 V HN -0.097 nan 8.190 nan 0.000 0.424 203 T N 6.849 121.439 114.554 0.061 0.000 2.890 203 T HA 0.704 5.055 4.350 0.001 0.000 0.295 203 T C -0.706 174.011 174.700 0.028 0.000 0.993 203 T CA -0.331 61.801 62.100 0.053 0.000 0.979 203 T CB 0.907 69.812 68.868 0.062 0.000 0.967 203 T HN 0.374 nan 8.240 nan 0.000 0.441 204 L N 2.778 124.037 121.223 0.060 0.000 2.439 204 L HA 0.859 5.199 4.340 0.001 0.000 0.270 204 L C 0.464 177.427 176.870 0.155 0.000 0.972 204 L CA -0.588 54.336 54.840 0.141 0.000 0.836 204 L CB 1.911 44.107 42.059 0.228 0.000 1.255 204 L HN 0.901 nan 8.230 nan 0.000 0.404 205 G N 1.418 110.310 108.800 0.154 0.000 2.450 205 G HA2 0.548 4.509 3.960 0.001 0.000 0.273 205 G HA3 0.548 4.509 3.960 0.001 0.000 0.273 205 G C -0.920 174.051 174.900 0.119 0.000 1.221 205 G CA 0.110 45.306 45.100 0.161 0.000 0.900 205 G HN 0.721 nan 8.290 nan 0.000 0.483 206 G N -2.209 106.638 108.800 0.079 0.000 2.702 206 G HA2 0.606 4.566 3.960 0.001 0.000 0.254 206 G HA3 0.606 4.566 3.960 0.001 0.000 0.254 206 G C 0.980 175.893 174.900 0.023 0.000 1.380 206 G CA 0.418 45.547 45.100 0.049 0.000 1.042 206 G HN 2.289 nan 8.290 nan 0.000 0.557 207 G N -2.181 106.646 108.800 0.044 0.000 2.130 207 G HA2 0.131 4.092 3.960 0.001 0.000 0.216 207 G HA3 0.131 4.092 3.960 0.001 0.000 0.216 207 G C 1.214 176.218 174.900 0.173 0.000 0.999 207 G CA 1.036 46.184 45.100 0.079 0.000 0.686 207 G HN 1.624 nan 8.290 nan 0.000 0.515 208 A N 0.071 122.936 122.820 0.074 0.000 1.986 208 A HA -0.026 4.295 4.320 0.001 0.000 0.220 208 A C 2.160 179.844 177.584 0.167 0.000 1.171 208 A CA 2.504 54.581 52.037 0.066 0.000 0.640 208 A CB -0.348 18.621 19.000 -0.051 0.000 0.811 208 A HN 0.691 nan 8.150 nan 0.000 0.451 209 K N -0.759 119.716 120.400 0.124 0.000 1.991 209 K HA -0.174 4.147 4.320 0.001 0.000 0.212 209 K C 1.910 178.574 176.600 0.106 0.000 1.049 209 K CA 2.026 58.373 56.287 0.100 0.000 0.932 209 K CB -0.471 32.082 32.500 0.088 0.000 0.717 209 K HN 0.421 nan 8.250 nan 0.000 0.441 210 T N 0.694 115.306 114.554 0.097 0.000 2.881 210 T HA -0.105 4.246 4.350 0.001 0.000 0.270 210 T C 1.340 175.999 174.700 -0.068 0.000 1.068 210 T CA 1.185 63.284 62.100 -0.002 0.000 1.131 210 T CB -0.267 68.554 68.868 -0.078 0.000 0.871 210 T HN 0.187 nan 8.240 nan 0.000 0.479 211 F N 1.336 121.253 119.950 -0.055 0.000 2.546 211 F HA 0.186 4.713 4.527 0.001 0.000 0.298 211 F C 2.349 178.116 175.800 -0.054 0.000 1.120 211 F CA 0.148 58.103 58.000 -0.076 0.000 1.456 211 F CB -0.442 38.491 39.000 -0.112 0.000 1.088 211 F HN 0.133 nan 8.300 nan 0.000 0.572 212 A N -0.612 122.283 122.820 0.125 0.000 2.168 212 A HA -0.051 4.269 4.320 0.001 0.000 0.215 212 A C 1.018 178.624 177.584 0.037 0.000 1.152 212 A CA 0.275 52.352 52.037 0.066 0.000 0.716 212 A CB -0.579 18.451 19.000 0.050 0.000 0.794 212 A HN 0.281 nan 8.150 nan 0.000 0.465 213 E N 0.992 121.202 120.200 0.017 0.000 2.383 213 E HA 0.282 4.633 4.350 0.001 0.000 0.264 213 E C -0.003 176.600 176.600 0.006 0.000 1.050 213 E CA 0.249 56.649 56.400 0.002 0.000 0.896 213 E CB 0.606 30.293 29.700 -0.022 0.000 0.982 213 E HN 0.434 nan 8.360 nan 0.000 0.424 214 T N -1.276 113.287 114.554 0.014 0.000 2.875 214 T HA 0.574 4.924 4.350 0.001 0.000 0.284 214 T C 0.066 174.782 174.700 0.027 0.000 0.995 214 T CA -1.066 61.050 62.100 0.027 0.000 1.060 214 T CB 1.571 70.458 68.868 0.032 0.000 0.967 214 T HN 0.470 nan 8.240 nan 0.000 0.476 215 A N 2.178 125.027 122.820 0.048 0.000 2.386 215 A HA 0.506 4.826 4.320 0.001 0.000 0.248 215 A C 1.544 179.157 177.584 0.048 0.000 1.082 215 A CA -0.089 51.981 52.037 0.054 0.000 0.789 215 A CB 0.022 19.084 19.000 0.102 0.000 1.025 215 A HN 1.171 nan 8.150 nan 0.000 0.490 216 T N -1.767 112.809 114.554 0.037 0.000 3.044 216 T HA 0.542 4.893 4.350 0.001 0.000 0.250 216 T C 0.513 175.229 174.700 0.026 0.000 1.081 216 T CA 0.860 62.976 62.100 0.026 0.000 1.040 216 T CB -0.193 68.685 68.868 0.017 0.000 0.962 216 T HN 1.782 nan 8.240 nan 0.000 0.506 217 A N -0.579 122.262 122.820 0.036 0.000 2.515 217 A HA 0.814 5.134 4.320 0.001 0.000 0.299 217 A C 0.381 177.985 177.584 0.034 0.000 1.179 217 A CA -0.241 51.810 52.037 0.024 0.000 0.656 217 A CB 0.591 19.601 19.000 0.016 0.000 1.306 217 A HN 1.516 nan 8.150 nan 0.000 0.459 218 G N -0.653 108.148 108.800 0.002 0.000 2.782 218 G HA2 -0.045 3.915 3.960 0.001 0.000 0.228 218 G HA3 -0.045 3.915 3.960 0.001 0.000 0.228 218 G C 0.563 175.394 174.900 -0.115 0.000 1.372 218 G CA 0.982 46.068 45.100 -0.023 0.000 0.862 218 G HN 1.598 nan 8.290 nan 0.000 0.547 219 E N -0.968 119.044 120.200 -0.314 0.000 2.160 219 E HA -0.091 4.260 4.350 0.001 0.000 0.195 219 E C 1.118 177.367 176.600 -0.584 0.000 0.991 219 E CA 1.693 57.706 56.400 -0.645 0.000 0.810 219 E CB -0.067 28.868 29.700 -1.274 0.000 0.742 219 E HN 0.541 nan 8.360 nan 0.000 0.466 220 W N 2.183 123.491 121.300 0.014 0.000 3.151 220 W HA 0.168 4.828 4.660 0.001 0.000 0.424 220 W C 0.115 176.640 176.519 0.009 0.000 1.012 220 W CA -0.713 56.641 57.345 0.015 0.000 2.018 220 W CB -0.586 28.887 29.460 0.021 0.000 1.087 220 W HN 0.161 nan 8.180 nan 0.000 0.740 221 Q N 0.532 120.399 119.800 0.112 0.000 2.304 221 Q HA 0.223 4.564 4.340 0.001 0.000 0.301 221 Q C 1.416 177.461 176.000 0.076 0.000 1.063 221 Q CA 2.513 58.361 55.803 0.076 0.000 0.947 221 Q CB 0.700 29.453 28.738 0.026 0.000 1.201 221 Q HN 0.409 nan 8.270 nan 0.000 0.389 222 G N 2.593 111.432 108.800 0.066 0.000 2.245 222 G HA2 -0.331 3.629 3.960 0.001 0.000 0.264 222 G HA3 -0.331 3.629 3.960 0.001 0.000 0.264 222 G C -0.299 174.641 174.900 0.067 0.000 0.985 222 G CA 0.510 45.642 45.100 0.055 0.000 0.625 222 G HN 0.626 nan 8.290 nan 0.000 0.536 223 K N 1.603 122.063 120.400 0.100 0.000 2.118 223 K HA 0.560 4.880 4.320 0.001 0.000 0.267 223 K C 1.023 177.669 176.600 0.076 0.000 0.991 223 K CA 0.071 56.418 56.287 0.099 0.000 0.916 223 K CB 1.069 33.660 32.500 0.151 0.000 1.041 223 K HN 0.330 nan 8.250 nan 0.000 0.455 224 T N -0.850 113.736 114.554 0.055 0.000 2.855 224 T HA 0.037 4.387 4.350 0.001 0.000 0.314 224 T C 1.336 176.059 174.700 0.038 0.000 1.077 224 T CA -0.306 61.820 62.100 0.044 0.000 1.095 224 T CB 0.289 69.184 68.868 0.044 0.000 0.987 224 T HN 0.465 nan 8.240 nan 0.000 0.546 225 L N 0.204 121.447 121.223 0.033 0.000 2.291 225 L HA 0.040 4.380 4.340 0.001 0.000 0.214 225 L C 3.104 180.056 176.870 0.138 0.000 1.120 225 L CA 0.953 55.802 54.840 0.015 0.000 0.799 225 L CB -0.581 41.400 42.059 -0.131 0.000 0.925 225 L HN 0.759 nan 8.230 nan 0.000 0.446 226 R N 0.873 121.475 120.500 0.170 0.000 2.070 226 R HA -0.182 4.158 4.340 0.001 0.000 0.233 226 R C 2.142 178.428 176.300 -0.023 0.000 1.137 226 R CA 1.656 57.784 56.100 0.046 0.000 0.945 226 R CB -0.042 30.259 30.300 0.001 0.000 0.845 226 R HN 0.343 nan 8.270 nan 0.000 0.430 227 E N 0.084 120.282 120.200 -0.003 0.000 2.085 227 E HA -0.301 4.050 4.350 0.001 0.000 0.194 227 E C 2.067 178.638 176.600 -0.048 0.000 0.994 227 E CA 1.542 57.939 56.400 -0.005 0.000 0.801 227 E CB -0.121 29.598 29.700 0.031 0.000 0.743 227 E HN 0.454 nan 8.360 nan 0.000 0.453 228 Q N 0.599 120.337 119.800 -0.105 0.000 2.061 228 Q HA -0.232 4.108 4.340 0.001 0.000 0.204 228 Q C 2.199 177.984 176.000 -0.359 0.000 0.984 228 Q CA 1.615 57.203 55.803 -0.358 0.000 0.846 228 Q CB -0.167 28.325 28.738 -0.409 0.000 0.902 228 Q HN 0.274 nan 8.270 nan 0.000 0.421 229 A N 0.665 123.360 122.820 -0.207 0.000 1.883 229 A HA -0.269 4.051 4.320 0.001 0.000 0.217 229 A C 1.978 179.576 177.584 0.022 0.000 1.186 229 A CA 1.816 53.762 52.037 -0.152 0.000 0.624 229 A CB -0.674 18.149 19.000 -0.295 0.000 0.822 229 A HN 0.567 nan 8.150 nan 0.000 0.444 230 Q N -0.880 118.902 119.800 -0.029 0.000 2.084 230 Q HA -0.096 4.244 4.340 0.001 0.000 0.202 230 Q C 2.427 178.438 176.000 0.018 0.000 0.978 230 Q CA 1.294 57.101 55.803 0.007 0.000 0.844 230 Q CB -0.394 28.337 28.738 -0.012 0.000 0.898 230 Q HN 0.684 nan 8.270 nan 0.000 0.426 231 A N 1.256 124.075 122.820 -0.001 0.000 2.024 231 A HA -0.162 4.158 4.320 0.001 0.000 0.220 231 A C 1.740 179.361 177.584 0.062 0.000 1.164 231 A CA 1.103 53.175 52.037 0.058 0.000 0.643 231 A CB -0.248 18.830 19.000 0.129 0.000 0.806 231 A HN 0.173 nan 8.150 nan 0.000 0.451 232 R N -1.310 119.181 120.500 -0.016 0.000 2.391 232 R HA 0.207 4.547 4.340 0.001 0.000 0.249 232 R C 1.044 177.343 176.300 -0.001 0.000 0.957 232 R CA 0.549 56.656 56.100 0.011 0.000 1.093 232 R CB -0.152 30.112 30.300 -0.059 0.000 1.156 232 R HN 0.696 nan 8.270 nan 0.000 0.526 233 G N 0.603 109.411 108.800 0.012 0.000 2.141 233 G HA2 -0.305 3.655 3.960 0.001 0.000 0.242 233 G HA3 -0.305 3.655 3.960 0.001 0.000 0.242 233 G C -0.197 174.663 174.900 -0.067 0.000 0.982 233 G CA -0.254 44.825 45.100 -0.036 0.000 0.662 233 G HN 0.316 nan 8.290 nan 0.000 0.527 234 Y N 1.208 121.468 120.300 -0.066 0.000 2.346 234 Y HA 0.410 4.961 4.550 0.001 0.000 0.330 234 Y C 1.365 177.220 175.900 -0.074 0.000 1.178 234 Y CA 0.137 58.193 58.100 -0.074 0.000 1.331 234 Y CB 0.649 39.051 38.460 -0.096 0.000 1.253 234 Y HN 0.305 nan 8.280 nan 0.000 0.529 235 Q N 3.886 123.728 119.800 0.071 0.000 2.307 235 Q HA 0.338 4.678 4.340 0.001 0.000 0.259 235 Q C -1.063 174.935 176.000 -0.002 0.000 0.998 235 Q CA -0.221 55.593 55.803 0.019 0.000 0.923 235 Q CB 0.826 29.563 28.738 -0.001 0.000 1.196 235 Q HN 0.513 nan 8.270 nan 0.000 0.416 236 L N 3.867 125.061 121.223 -0.049 0.000 2.275 236 L HA 0.495 4.835 4.340 0.001 0.000 0.288 236 L C -0.116 176.683 176.870 -0.118 0.000 1.046 236 L CA -0.867 53.898 54.840 -0.126 0.000 0.805 236 L CB 1.017 42.980 42.059 -0.160 0.000 1.193 236 L HN 0.447 nan 8.230 nan 0.000 0.426 237 V N -0.100 119.715 119.914 -0.165 0.000 3.001 237 V HA 0.623 4.743 4.120 0.001 0.000 0.314 237 V C -0.041 175.887 176.094 -0.277 0.000 1.099 237 V CA -0.359 61.871 62.300 -0.117 0.000 0.989 237 V CB 1.988 33.818 31.823 0.011 0.000 1.040 237 V HN 0.708 nan 8.190 nan 0.000 0.434 238 S N 0.723 116.355 115.700 -0.112 0.000 2.684 238 S HA 0.264 4.734 4.470 0.001 0.000 0.268 238 S C -0.164 174.585 174.600 0.247 0.000 1.075 238 S CA 0.390 58.523 58.200 -0.113 0.000 1.184 238 S CB 0.113 63.272 63.200 -0.069 0.000 1.129 238 S HN 1.130 nan 8.310 nan 0.000 0.630 239 D N -0.502 120.115 120.400 0.361 0.000 2.759 239 D HA 0.582 5.222 4.640 0.001 0.000 0.321 239 D C 0.795 177.189 176.300 0.157 0.000 1.267 239 D CA -0.100 54.067 54.000 0.279 0.000 0.933 239 D CB 0.676 41.547 40.800 0.118 0.000 1.431 239 D HN -0.099 nan 8.370 nan 0.000 0.504 240 A N 0.110 122.927 122.820 -0.005 0.000 1.898 240 A HA 0.234 4.555 4.320 0.001 0.000 0.216 240 A C 2.133 179.705 177.584 -0.020 0.000 1.181 240 A CA 2.636 54.626 52.037 -0.079 0.000 0.620 240 A CB -1.269 17.673 19.000 -0.097 0.000 0.819 240 A HN 0.764 nan 8.150 nan 0.000 0.442 241 A N 0.369 123.190 122.820 0.002 0.000 1.933 241 A HA -0.084 4.237 4.320 0.001 0.000 0.218 241 A C 2.503 180.099 177.584 0.020 0.000 1.175 241 A CA 2.335 54.376 52.037 0.006 0.000 0.628 241 A CB -0.884 18.120 19.000 0.006 0.000 0.814 241 A HN 0.897 nan 8.150 nan 0.000 0.444 242 S N -0.286 115.440 115.700 0.043 0.000 2.371 242 S HA -0.099 4.372 4.470 0.001 0.000 0.224 242 S C 1.851 176.485 174.600 0.058 0.000 1.029 242 S CA 1.199 59.427 58.200 0.045 0.000 0.978 242 S CB -0.690 62.539 63.200 0.048 0.000 0.833 242 S HN 0.445 nan 8.310 nan 0.000 0.466 243 L N 3.050 124.335 121.223 0.103 0.000 2.042 243 L HA -0.065 4.275 4.340 0.001 0.000 0.210 243 L C 2.121 179.008 176.870 0.029 0.000 1.076 243 L CA 2.308 57.209 54.840 0.101 0.000 0.749 243 L CB -1.360 40.774 42.059 0.124 0.000 0.893 243 L HN 0.423 nan 8.230 nan 0.000 0.432 244 N N -0.870 117.833 118.700 0.006 0.000 2.244 244 N HA -0.189 4.552 4.740 0.001 0.000 0.183 244 N C 1.826 177.332 175.510 -0.007 0.000 1.016 244 N CA 1.343 54.386 53.050 -0.012 0.000 0.866 244 N CB -0.222 38.254 38.487 -0.018 0.000 0.980 244 N HN 0.590 nan 8.380 nan 0.000 0.430 245 S N -0.946 114.754 115.700 0.001 0.000 2.561 245 S HA 0.088 4.558 4.470 0.001 0.000 0.225 245 S C 0.536 175.134 174.600 -0.004 0.000 0.977 245 S CA -0.347 57.852 58.200 -0.002 0.000 0.926 245 S CB -0.424 62.777 63.200 0.001 0.000 0.769 245 S HN 0.008 nan 8.310 nan 0.000 0.533 246 V N 3.403 123.316 119.914 -0.002 0.000 2.585 246 V HA 0.191 4.311 4.120 0.001 0.000 0.296 246 V C 1.676 177.761 176.094 -0.016 0.000 1.035 246 V CA 0.810 63.106 62.300 -0.007 0.000 1.084 246 V CB 0.841 32.662 31.823 -0.004 0.000 0.953 246 V HN 0.722 nan 8.190 nan 0.000 0.483 247 T N 0.320 114.864 114.554 -0.017 0.000 2.971 247 T HA 0.260 4.610 4.350 0.001 0.000 0.252 247 T C 0.230 174.916 174.700 -0.024 0.000 1.022 247 T CA 0.126 62.215 62.100 -0.019 0.000 0.980 247 T CB 0.111 68.971 68.868 -0.014 0.000 1.044 247 T HN 0.824 nan 8.240 nan 0.000 0.501 248 E N 0.160 120.344 120.200 -0.026 0.000 2.392 248 E HA 0.683 5.034 4.350 0.001 0.000 0.279 248 E C -1.842 174.736 176.600 -0.036 0.000 0.964 248 E CA -1.591 54.790 56.400 -0.032 0.000 0.777 248 E CB 1.794 31.479 29.700 -0.025 0.000 1.249 248 E HN 0.194 nan 8.360 nan 0.000 0.449 249 A N 2.251 125.045 122.820 -0.044 0.000 2.408 249 A HA 0.742 5.062 4.320 0.001 0.000 0.295 249 A C -1.201 176.355 177.584 -0.046 0.000 1.040 249 A CA -0.473 51.537 52.037 -0.045 0.000 0.707 249 A CB 0.895 19.868 19.000 -0.045 0.000 1.235 249 A HN 0.854 nan 8.150 nan 0.000 0.418 250 N N 0.532 119.201 118.700 -0.053 0.000 3.449 250 N HA 0.246 4.987 4.740 0.001 0.000 0.312 250 N C 0.121 175.589 175.510 -0.071 0.000 1.582 250 N CA -0.646 52.377 53.050 -0.046 0.000 0.850 250 N CB 0.343 38.811 38.487 -0.033 0.000 1.822 250 N HN 0.180 nan 8.380 nan 0.000 0.577 251 Q N -0.585 119.180 119.800 -0.058 0.000 2.311 251 Q HA 0.030 4.370 4.340 0.001 0.000 0.203 251 Q C 1.026 176.967 176.000 -0.097 0.000 0.954 251 Q CA 1.367 57.123 55.803 -0.079 0.000 0.885 251 Q CB -0.196 28.516 28.738 -0.043 0.000 0.963 251 Q HN 0.617 nan 8.270 nan 0.000 0.471 252 Q N 0.672 120.429 119.800 -0.072 0.000 2.083 252 Q HA -0.011 4.329 4.340 0.001 0.000 0.198 252 Q C 0.296 176.238 176.000 -0.098 0.000 0.969 252 Q CA 1.088 56.850 55.803 -0.070 0.000 0.838 252 Q CB 0.280 28.992 28.738 -0.042 0.000 0.900 252 Q HN 0.069 nan 8.270 nan 0.000 0.436 253 K N 1.048 121.388 120.400 -0.100 0.000 2.842 253 K HA 0.292 4.612 4.320 0.001 0.000 0.176 253 K C -2.673 173.852 176.600 -0.126 0.000 1.080 253 K CA -1.581 54.643 56.287 -0.105 0.000 0.954 253 K CB 1.607 34.072 32.500 -0.059 0.000 1.203 253 K HN 0.056 nan 8.250 nan 0.000 0.611 254 P HA -0.003 nan 4.420 nan 0.000 0.271 254 P C -0.620 176.657 177.300 -0.037 0.000 1.218 254 P CA -0.575 62.401 63.100 -0.207 0.000 0.780 254 P CB 0.845 32.232 31.700 -0.522 0.000 0.901 255 L N 4.379 125.626 121.223 0.040 0.000 2.275 255 L HA 0.482 4.822 4.340 0.001 0.000 0.288 255 L C -0.921 176.010 176.870 0.103 0.000 1.046 255 L CA -0.620 54.257 54.840 0.062 0.000 0.805 255 L CB 0.694 42.764 42.059 0.018 0.000 1.193 255 L HN 0.185 nan 8.230 nan 0.000 0.426 256 L N 5.328 126.578 121.223 0.046 0.000 2.372 256 L HA 0.772 5.112 4.340 0.001 0.000 0.273 256 L C -0.174 176.551 176.870 -0.242 0.000 0.989 256 L CA -0.074 54.710 54.840 -0.093 0.000 0.841 256 L CB 1.405 43.341 42.059 -0.206 0.000 1.225 256 L HN 0.667 nan 8.230 nan 0.000 0.414 257 G N 5.987 114.611 108.800 -0.292 0.000 2.347 257 G HA2 0.573 4.534 3.960 0.001 0.000 0.314 257 G HA3 0.573 4.534 3.960 0.001 0.000 0.314 257 G C -1.033 173.298 174.900 -0.947 0.000 1.126 257 G CA -0.413 44.285 45.100 -0.670 0.000 0.929 257 G HN 0.544 nan 8.290 nan 0.000 0.441 258 L N 3.088 123.676 121.223 -1.058 0.000 2.366 258 L HA 0.338 4.679 4.340 0.001 0.000 0.266 258 L C -0.196 176.285 176.870 -0.647 0.000 1.010 258 L CA -0.643 53.772 54.840 -0.708 0.000 0.879 258 L CB 0.991 42.721 42.059 -0.548 0.000 1.228 258 L HN 0.521 nan 8.230 nan 0.000 0.439 259 F N 1.372 121.282 119.950 -0.066 0.000 2.727 259 F HA 0.493 5.020 4.527 0.001 0.000 0.302 259 F C 1.088 176.871 175.800 -0.029 0.000 1.097 259 F CA -0.337 57.636 58.000 -0.045 0.000 1.330 259 F CB 0.397 39.374 39.000 -0.039 0.000 1.084 259 F HN 0.431 nan 8.300 nan 0.000 0.578 260 A N -0.614 122.253 122.820 0.079 0.000 2.608 260 A HA 0.373 4.693 4.320 0.001 0.000 0.292 260 A C 0.055 177.656 177.584 0.030 0.000 1.066 260 A CA -0.510 51.565 52.037 0.062 0.000 0.676 260 A CB 0.291 19.339 19.000 0.080 0.000 1.277 260 A HN 0.032 nan 8.150 nan 0.000 0.413 261 D N 0.197 120.618 120.400 0.034 0.000 2.117 261 D HA 0.173 4.813 4.640 0.001 0.000 0.198 261 D C 1.187 177.522 176.300 0.058 0.000 0.982 261 D CA 2.743 56.766 54.000 0.039 0.000 0.828 261 D CB 0.139 40.960 40.800 0.035 0.000 0.967 261 D HN 0.741 nan 8.370 nan 0.000 0.464 262 G N -1.133 107.704 108.800 0.061 0.000 3.407 262 G HA2 0.201 4.161 3.960 0.001 0.000 0.187 262 G HA3 0.201 4.161 3.960 0.001 0.000 0.187 262 G C -0.314 174.627 174.900 0.069 0.000 1.262 262 G CA -0.500 44.645 45.100 0.075 0.000 0.808 262 G HN 0.038 nan 8.290 nan 0.000 0.687 263 N N 0.541 119.282 118.700 0.068 0.000 2.503 263 N HA 0.269 5.009 4.740 0.001 0.000 0.267 263 N C 0.053 175.598 175.510 0.057 0.000 1.214 263 N CA 0.049 53.136 53.050 0.063 0.000 0.959 263 N CB 0.982 39.506 38.487 0.060 0.000 1.142 263 N HN 0.254 nan 8.380 nan 0.000 0.455 264 M N 1.943 121.577 119.600 0.057 0.000 2.243 264 M HA 0.182 4.662 4.480 0.001 0.000 0.341 264 M C -1.825 174.494 176.300 0.032 0.000 1.130 264 M CA -1.212 54.120 55.300 0.052 0.000 1.162 264 M CB 0.314 32.945 32.600 0.050 0.000 1.497 264 M HN 0.247 nan 8.290 nan 0.000 0.456 265 P HA 0.124 nan 4.420 nan 0.000 0.271 265 P C -0.625 176.683 177.300 0.014 0.000 1.216 265 P CA -0.443 62.672 63.100 0.024 0.000 0.776 265 P CB 0.223 31.940 31.700 0.027 0.000 0.881 266 V N 1.786 121.708 119.914 0.014 0.000 3.185 266 V HA 0.171 4.292 4.120 0.001 0.000 0.305 266 V C 1.878 177.987 176.094 0.025 0.000 1.090 266 V CA -0.139 62.162 62.300 0.000 0.000 1.107 266 V CB 0.348 32.172 31.823 0.001 0.000 1.061 266 V HN 0.700 nan 8.190 nan 0.000 0.480 267 R N 0.849 121.350 120.500 0.001 0.000 2.140 267 R HA 0.103 4.443 4.340 0.001 0.000 0.213 267 R C -0.140 176.358 176.300 0.329 0.000 1.059 267 R CA 0.333 56.480 56.100 0.078 0.000 1.000 267 R CB 0.203 30.467 30.300 -0.059 0.000 0.910 267 R HN 0.672 nan 8.270 nan 0.000 0.455 268 W N 0.784 122.075 121.300 -0.015 0.000 2.761 268 W HA 0.459 5.119 4.660 0.001 0.000 0.340 268 W C -0.838 175.668 176.519 -0.021 0.000 1.072 268 W CA -1.638 55.697 57.345 -0.016 0.000 1.215 268 W CB 1.096 30.539 29.460 -0.028 0.000 1.420 268 W HN -0.074 nan 8.180 nan 0.000 0.519 269 L N 2.204 123.539 121.223 0.188 0.000 2.334 269 L HA 0.983 5.324 4.340 0.001 0.000 0.276 269 L C -0.002 176.903 176.870 0.059 0.000 1.014 269 L CA -0.107 54.790 54.840 0.094 0.000 0.815 269 L CB 1.623 43.713 42.059 0.052 0.000 1.268 269 L HN 0.495 nan 8.230 nan 0.000 0.428 270 G N 3.247 112.074 108.800 0.046 0.000 2.576 270 G HA2 0.547 4.507 3.960 0.001 0.000 0.290 270 G HA3 0.547 4.507 3.960 0.001 0.000 0.290 270 G C -3.251 171.662 174.900 0.022 0.000 1.442 270 G CA -0.826 44.289 45.100 0.025 0.000 0.792 270 G HN 0.511 nan 8.290 nan 0.000 0.491 271 P HA 0.267 nan 4.420 nan 0.000 0.274 271 P C -0.410 176.896 177.300 0.010 0.000 1.246 271 P CA -0.410 62.700 63.100 0.016 0.000 0.795 271 P CB 1.133 32.845 31.700 0.021 0.000 1.006 272 K N 0.819 121.219 120.400 0.000 0.000 2.295 272 K HA 0.386 4.707 4.320 0.001 0.000 0.270 272 K C 0.106 176.706 176.600 0.002 0.000 1.011 272 K CA -0.505 55.769 56.287 -0.021 0.000 0.953 272 K CB 0.238 32.723 32.500 -0.026 0.000 0.956 272 K HN 0.548 nan 8.250 nan 0.000 0.477 273 A N 2.445 125.259 122.820 -0.011 0.000 2.425 273 A HA 0.241 4.561 4.320 0.001 0.000 0.242 273 A C -0.064 177.557 177.584 0.062 0.000 1.077 273 A CA 0.172 52.245 52.037 0.060 0.000 0.781 273 A CB 0.104 19.189 19.000 0.142 0.000 1.020 273 A HN 0.850 nan 8.150 nan 0.000 0.494 274 T N -1.432 113.179 114.554 0.096 0.000 2.883 274 T HA 0.482 4.833 4.350 0.001 0.000 0.296 274 T C -0.567 174.225 174.700 0.153 0.000 1.117 274 T CA -0.573 61.591 62.100 0.108 0.000 1.006 274 T CB 0.691 69.612 68.868 0.089 0.000 1.191 274 T HN 0.664 nan 8.240 nan 0.000 0.508 275 Y N 2.179 122.490 120.300 0.019 0.000 2.729 275 Y HA 0.093 4.643 4.550 0.001 0.000 0.331 275 Y C 1.360 177.281 175.900 0.035 0.000 1.208 275 Y CA 0.651 58.732 58.100 -0.032 0.000 1.521 275 Y CB -1.021 37.364 38.460 -0.124 0.000 1.233 275 Y HN 1.013 nan 8.280 nan 0.000 0.539 276 H N 1.939 120.749 119.070 -0.433 0.000 2.861 276 H HA -0.224 4.332 4.556 0.001 0.000 0.289 276 H C 1.456 176.706 175.328 -0.130 0.000 1.176 276 H CA 0.030 55.866 56.048 -0.353 0.000 1.146 276 H CB -1.069 28.397 29.762 -0.492 0.000 1.330 276 H HN 0.949 nan 8.280 nan 0.000 0.379 277 G N 1.076 109.914 108.800 0.063 0.000 2.443 277 G HA2 -0.284 3.676 3.960 0.001 0.000 0.219 277 G HA3 -0.284 3.676 3.960 0.001 0.000 0.219 277 G C 1.624 176.551 174.900 0.046 0.000 1.131 277 G CA 0.812 45.949 45.100 0.062 0.000 0.775 277 G HN 0.677 nan 8.290 nan 0.000 0.547 278 N N 0.684 119.407 118.700 0.039 0.000 2.494 278 N HA 0.016 4.756 4.740 0.001 0.000 0.182 278 N C 1.812 177.320 175.510 -0.003 0.000 1.076 278 N CA 0.622 53.686 53.050 0.024 0.000 0.908 278 N CB -0.090 38.411 38.487 0.023 0.000 0.967 278 N HN 0.442 nan 8.380 nan 0.000 0.449 279 I N -0.137 120.419 120.570 -0.024 0.000 3.339 279 I HA 0.043 4.213 4.170 0.001 0.000 0.285 279 I C 0.790 176.890 176.117 -0.029 0.000 1.201 279 I CA 0.448 61.715 61.300 -0.056 0.000 1.434 279 I CB 0.168 38.080 38.000 -0.147 0.000 1.152 279 I HN -0.158 nan 8.210 nan 0.000 0.443 280 D N 0.727 121.126 120.400 -0.002 0.000 2.392 280 D HA 0.145 4.785 4.640 0.001 0.000 0.206 280 D C 0.364 176.676 176.300 0.021 0.000 1.046 280 D CA 0.631 54.640 54.000 0.014 0.000 0.865 280 D CB 0.602 41.424 40.800 0.037 0.000 0.969 280 D HN 0.108 nan 8.370 nan 0.000 0.509 281 K N 0.593 121.007 120.400 0.024 0.000 2.318 281 K HA 0.466 4.786 4.320 0.001 0.000 0.249 281 K C -2.521 174.093 176.600 0.024 0.000 0.942 281 K CA -1.783 54.520 56.287 0.027 0.000 0.808 281 K CB 2.368 34.889 32.500 0.035 0.000 1.189 281 K HN -0.196 nan 8.250 nan 0.000 0.428 282 P HA 0.102 nan 4.420 nan 0.000 0.273 282 P C -1.080 176.238 177.300 0.030 0.000 1.250 282 P CA -0.597 62.516 63.100 0.021 0.000 0.793 282 P CB 0.471 32.182 31.700 0.018 0.000 1.011 283 A N 0.903 123.741 122.820 0.031 0.000 2.531 283 A HA 0.273 4.593 4.320 0.001 0.000 0.236 283 A C 0.040 177.654 177.584 0.050 0.000 1.062 283 A CA 0.024 52.089 52.037 0.046 0.000 0.760 283 A CB -0.375 18.651 19.000 0.043 0.000 0.995 283 A HN 0.354 nan 8.150 nan 0.000 0.501 284 V N 2.069 122.025 119.914 0.069 0.000 2.547 284 V HA 0.515 4.635 4.120 0.001 0.000 0.299 284 V C 0.371 176.528 176.094 0.104 0.000 1.040 284 V CA -0.293 62.047 62.300 0.066 0.000 0.913 284 V CB 1.990 33.847 31.823 0.057 0.000 0.992 284 V HN 0.958 nan 8.190 nan 0.000 0.449 285 T N 2.993 117.593 114.554 0.077 0.000 2.792 285 T HA 0.320 4.670 4.350 0.001 0.000 0.280 285 T C -0.142 174.575 174.700 0.028 0.000 0.990 285 T CA -0.317 61.848 62.100 0.109 0.000 0.960 285 T CB 0.855 69.749 68.868 0.044 0.000 0.939 285 T HN 0.757 nan 8.240 nan 0.000 0.439 286 c N 3.670 122.267 118.600 -0.005 0.000 2.689 286 c HA 0.600 5.171 4.570 0.001 0.000 0.409 286 c C 1.401 175.322 174.090 -0.282 0.000 1.293 286 c CA -0.604 55.622 56.329 -0.172 0.000 2.136 286 c CB -0.659 41.645 42.510 -0.344 0.000 2.719 286 c HN 1.024 nan 8.230 nan 0.000 0.644 287 T N -0.348 114.057 114.554 -0.249 0.000 2.901 287 T HA 0.604 4.955 4.350 0.001 0.000 0.293 287 T C -3.218 171.348 174.700 -0.224 0.000 1.084 287 T CA -1.814 60.135 62.100 -0.252 0.000 1.008 287 T CB 1.491 70.289 68.868 -0.117 0.000 1.170 287 T HN 0.330 nan 8.240 nan 0.000 0.509 288 P HA 0.219 nan 4.420 nan 0.000 0.271 288 P C -0.483 176.845 177.300 0.046 0.000 1.216 288 P CA -0.407 62.691 63.100 -0.003 0.000 0.776 288 P CB 0.240 31.948 31.700 0.013 0.000 0.881 289 N N 4.436 123.203 118.700 0.112 0.000 2.427 289 N HA 0.009 4.749 4.740 0.001 0.000 0.269 289 N C -1.370 174.170 175.510 0.051 0.000 1.235 289 N CA -1.672 51.426 53.050 0.080 0.000 0.934 289 N CB -0.003 38.541 38.487 0.095 0.000 1.121 289 N HN 0.260 nan 8.380 nan 0.000 0.480 290 P HA -0.043 nan 4.420 nan 0.000 0.236 290 P C 0.447 177.760 177.300 0.022 0.000 1.177 290 P CA 0.884 63.997 63.100 0.022 0.000 0.773 290 P CB 0.469 32.176 31.700 0.013 0.000 0.878 291 Q N -0.566 119.250 119.800 0.025 0.000 2.451 291 Q HA 0.034 4.375 4.340 0.001 0.000 0.206 291 Q C 1.141 177.156 176.000 0.025 0.000 0.947 291 Q CA 0.057 55.874 55.803 0.023 0.000 0.937 291 Q CB 0.044 28.796 28.738 0.024 0.000 1.025 291 Q HN 0.206 nan 8.270 nan 0.000 0.511 292 R N 2.115 122.633 120.500 0.030 0.000 2.267 292 R HA 0.054 4.394 4.340 0.001 0.000 0.319 292 R C -0.379 175.933 176.300 0.021 0.000 1.067 292 R CA -0.217 55.899 56.100 0.028 0.000 0.936 292 R CB 0.404 30.724 30.300 0.034 0.000 1.006 292 R HN 0.001 nan 8.270 nan 0.000 0.452 293 N N 2.974 121.684 118.700 0.017 0.000 2.483 293 N HA -0.073 4.668 4.740 0.001 0.000 0.264 293 N C -0.141 175.371 175.510 0.004 0.000 1.197 293 N CA 0.156 53.213 53.050 0.012 0.000 0.927 293 N CB 1.089 39.584 38.487 0.014 0.000 1.065 293 N HN 0.567 nan 8.380 nan 0.000 0.461 294 D N 1.500 121.901 120.400 0.002 0.000 2.309 294 D HA -0.067 4.574 4.640 0.001 0.000 0.212 294 D C 1.074 177.362 176.300 -0.020 0.000 0.968 294 D CA 0.928 54.924 54.000 -0.007 0.000 0.882 294 D CB 0.143 40.941 40.800 -0.004 0.000 0.918 294 D HN 0.438 nan 8.370 nan 0.000 0.503 295 S N -0.356 115.336 115.700 -0.013 0.000 2.515 295 S HA -0.011 4.460 4.470 0.001 0.000 0.231 295 S C 0.863 175.443 174.600 -0.034 0.000 0.987 295 S CA 0.003 58.193 58.200 -0.017 0.000 0.936 295 S CB 0.373 63.576 63.200 0.005 0.000 0.766 295 S HN 0.033 nan 8.310 nan 0.000 0.528 296 V N 4.593 124.483 119.914 -0.041 0.000 2.427 296 V HA 0.192 4.312 4.120 0.001 0.000 0.268 296 V C -2.245 173.745 176.094 -0.174 0.000 1.046 296 V CA -2.084 60.169 62.300 -0.079 0.000 0.970 296 V CB 0.185 31.990 31.823 -0.029 0.000 1.001 296 V HN 0.127 nan 8.190 nan 0.000 0.476 297 P HA 0.147 nan 4.420 nan 0.000 0.268 297 P C 0.274 177.412 177.300 -0.270 0.000 1.205 297 P CA 0.033 62.912 63.100 -0.369 0.000 0.771 297 P CB 0.277 31.577 31.700 -0.667 0.000 0.858 298 T N -0.051 114.393 114.554 -0.183 0.000 2.788 298 T HA 0.144 4.494 4.350 0.001 0.000 0.280 298 T C 1.110 175.722 174.700 -0.146 0.000 0.984 298 T CA -0.613 61.406 62.100 -0.135 0.000 0.972 298 T CB 0.266 69.078 68.868 -0.094 0.000 1.039 298 T HN 0.147 nan 8.240 nan 0.000 0.530 299 L N 1.322 122.474 121.223 -0.118 0.000 2.046 299 L HA 0.124 4.464 4.340 0.001 0.000 0.208 299 L C 2.792 179.599 176.870 -0.105 0.000 1.077 299 L CA 2.321 57.096 54.840 -0.108 0.000 0.747 299 L CB -1.544 40.455 42.059 -0.101 0.000 0.896 299 L HN 0.936 nan 8.230 nan 0.000 0.432 300 A N -1.220 121.540 122.820 -0.100 0.000 1.902 300 A HA -0.265 4.055 4.320 0.001 0.000 0.217 300 A C 2.177 179.707 177.584 -0.090 0.000 1.181 300 A CA 1.860 53.844 52.037 -0.088 0.000 0.623 300 A CB -0.540 18.416 19.000 -0.074 0.000 0.818 300 A HN 0.650 nan 8.150 nan 0.000 0.443 301 Q N -0.951 118.788 119.800 -0.103 0.000 2.079 301 Q HA -0.112 4.228 4.340 0.001 0.000 0.200 301 Q C 2.245 178.168 176.000 -0.128 0.000 0.974 301 Q CA 1.674 57.409 55.803 -0.113 0.000 0.840 301 Q CB -0.289 28.370 28.738 -0.131 0.000 0.898 301 Q HN 0.706 nan 8.270 nan 0.000 0.430 302 M N -0.113 119.398 119.600 -0.149 0.000 2.117 302 M HA -0.158 4.323 4.480 0.001 0.000 0.262 302 M C 2.208 178.449 176.300 -0.100 0.000 1.065 302 M CA 1.428 56.653 55.300 -0.124 0.000 1.114 302 M CB -0.484 32.047 32.600 -0.115 0.000 1.361 302 M HN 0.198 nan 8.290 nan 0.000 0.408 303 T N 0.292 114.785 114.554 -0.102 0.000 2.684 303 T HA -0.175 4.176 4.350 0.001 0.000 0.267 303 T C 1.378 176.000 174.700 -0.130 0.000 1.036 303 T CA 1.605 63.639 62.100 -0.109 0.000 1.148 303 T CB -0.437 68.374 68.868 -0.095 0.000 0.863 303 T HN 0.322 nan 8.240 nan 0.000 0.436 304 D N 0.567 120.901 120.400 -0.110 0.000 2.104 304 D HA -0.076 4.565 4.640 0.001 0.000 0.194 304 D C 2.235 178.458 176.300 -0.128 0.000 0.994 304 D CA 1.203 55.139 54.000 -0.106 0.000 0.830 304 D CB -0.211 40.543 40.800 -0.077 0.000 0.959 304 D HN 0.205 nan 8.370 nan 0.000 0.452 305 K N 0.701 121.033 120.400 -0.113 0.000 2.097 305 K HA 0.034 4.354 4.320 0.001 0.000 0.205 305 K C 1.776 178.289 176.600 -0.145 0.000 1.050 305 K CA 1.197 57.420 56.287 -0.106 0.000 0.938 305 K CB -0.378 32.077 32.500 -0.074 0.000 0.718 305 K HN 0.027 nan 8.250 nan 0.000 0.442 306 A N 0.747 123.470 122.820 -0.162 0.000 1.877 306 A HA -0.107 4.213 4.320 0.001 0.000 0.216 306 A C 2.210 179.572 177.584 -0.370 0.000 1.186 306 A CA 1.678 53.587 52.037 -0.212 0.000 0.620 306 A CB -0.693 18.201 19.000 -0.177 0.000 0.822 306 A HN 0.314 nan 8.150 nan 0.000 0.443 307 I N -0.512 119.813 120.570 -0.407 0.000 2.163 307 I HA -0.296 3.874 4.170 0.001 0.000 0.243 307 I C 2.622 178.415 176.117 -0.539 0.000 1.085 307 I CA 1.876 62.795 61.300 -0.635 0.000 1.347 307 I CB -0.443 37.205 38.000 -0.587 0.000 1.044 307 I HN 0.555 nan 8.210 nan 0.000 0.408 308 E N 1.431 121.447 120.200 -0.308 0.000 2.065 308 E HA -0.258 4.093 4.350 0.001 0.000 0.201 308 E C 2.338 178.822 176.600 -0.194 0.000 1.016 308 E CA 1.695 57.982 56.400 -0.189 0.000 0.818 308 E CB -0.099 29.532 29.700 -0.115 0.000 0.749 308 E HN 0.476 nan 8.360 nan 0.000 0.453 309 L N 0.309 121.405 121.223 -0.210 0.000 2.072 309 L HA -0.146 4.194 4.340 0.001 0.000 0.205 309 L C 2.650 179.385 176.870 -0.224 0.000 1.079 309 L CA 0.635 55.372 54.840 -0.172 0.000 0.752 309 L CB -0.288 41.689 42.059 -0.137 0.000 0.906 309 L HN 0.220 nan 8.230 nan 0.000 0.436 310 L N -0.467 120.512 121.223 -0.406 0.000 2.179 310 L HA -0.105 4.236 4.340 0.001 0.000 0.208 310 L C 2.744 179.382 176.870 -0.387 0.000 1.096 310 L CA 1.155 55.697 54.840 -0.496 0.000 0.779 310 L CB -0.501 41.003 42.059 -0.924 0.000 0.922 310 L HN 0.336 nan 8.230 nan 0.000 0.443 311 S N -0.753 114.689 115.700 -0.430 0.000 2.507 311 S HA -0.080 4.390 4.470 0.001 0.000 0.235 311 S C 1.746 176.399 174.600 0.088 0.000 0.988 311 S CA 0.347 58.544 58.200 -0.004 0.000 0.944 311 S CB -0.220 63.009 63.200 0.047 0.000 0.762 311 S HN 0.302 nan 8.310 nan 0.000 0.526 312 K N 1.984 122.386 120.400 0.004 0.000 2.283 312 K HA 0.078 4.399 4.320 0.001 0.000 0.202 312 K C 0.690 177.324 176.600 0.056 0.000 1.048 312 K CA 0.172 56.477 56.287 0.030 0.000 0.948 312 K CB -0.838 31.660 32.500 -0.004 0.000 0.742 312 K HN 0.461 nan 8.250 nan 0.000 0.458 313 N N 2.498 121.243 118.700 0.074 0.000 2.475 313 N HA -0.080 4.660 4.740 0.001 0.000 0.267 313 N C 0.742 176.321 175.510 0.116 0.000 1.169 313 N CA 0.370 53.474 53.050 0.091 0.000 0.947 313 N CB 1.104 39.658 38.487 0.110 0.000 1.061 313 N HN 0.164 nan 8.380 nan 0.000 0.466 314 E N 3.271 123.522 120.200 0.084 0.000 2.204 314 E HA -0.158 4.192 4.350 0.001 0.000 0.194 314 E C 1.045 177.693 176.600 0.080 0.000 0.989 314 E CA 0.892 57.339 56.400 0.078 0.000 0.824 314 E CB 0.287 30.020 29.700 0.055 0.000 0.756 314 E HN 0.555 nan 8.360 nan 0.000 0.477 315 K N -0.591 119.858 120.400 0.080 0.000 2.228 315 K HA 0.029 4.349 4.320 0.001 0.000 0.202 315 K C 0.440 177.088 176.600 0.080 0.000 1.051 315 K CA 0.865 57.193 56.287 0.069 0.000 0.960 315 K CB 0.404 32.940 32.500 0.060 0.000 0.743 315 K HN 0.227 nan 8.250 nan 0.000 0.458 316 G N -0.076 108.799 108.800 0.125 0.000 2.353 316 G HA2 0.115 4.075 3.960 0.001 0.000 0.424 316 G HA3 0.115 4.075 3.960 0.001 0.000 0.424 316 G C -1.419 173.624 174.900 0.238 0.000 1.320 316 G CA -0.595 44.580 45.100 0.126 0.000 0.995 316 G HN 0.184 nan 8.290 nan 0.000 0.580 317 F N -1.616 118.386 119.950 0.086 0.000 2.613 317 F HA 0.865 5.393 4.527 0.001 0.000 0.310 317 F C -1.144 174.734 175.800 0.131 0.000 1.085 317 F CA -2.054 55.998 58.000 0.087 0.000 0.945 317 F CB 1.810 40.828 39.000 0.030 0.000 1.298 317 F HN 0.718 nan 8.300 nan 0.000 0.455 318 F N 4.320 124.407 119.950 0.227 0.000 2.427 318 F HA 0.769 5.296 4.527 0.000 0.000 0.346 318 F C -1.830 174.132 175.800 0.270 0.000 1.120 318 F CA -1.165 56.930 58.000 0.158 0.000 1.033 318 F CB 1.568 40.620 39.000 0.088 0.000 1.126 318 F HN 0.680 nan 8.300 nan 0.000 0.462 319 L N 6.423 127.295 121.223 -0.585 0.000 2.406 319 L HA 0.458 4.798 4.340 0.001 0.000 0.272 319 L C -1.261 175.171 176.870 -0.730 0.000 0.980 319 L CA -0.308 54.256 54.840 -0.459 0.000 0.831 319 L CB 1.817 43.846 42.059 -0.051 0.000 1.253 319 L HN 0.764 nan 8.230 nan 0.000 0.406 320 Q N 3.571 123.074 119.800 -0.494 0.000 2.256 320 Q HA 0.736 5.077 4.340 0.001 0.000 0.257 320 Q C -1.819 174.135 176.000 -0.076 0.000 0.936 320 Q CA -0.721 54.960 55.803 -0.203 0.000 0.903 320 Q CB 1.881 30.676 28.738 0.094 0.000 1.263 320 Q HN 0.623 nan 8.270 nan 0.000 0.440 321 V N 3.963 123.832 119.914 -0.075 0.000 2.483 321 V HA 0.354 4.475 4.120 0.001 0.000 0.297 321 V C -0.846 175.221 176.094 -0.046 0.000 1.027 321 V CA -0.676 61.589 62.300 -0.058 0.000 0.855 321 V CB 1.680 33.452 31.823 -0.085 0.000 0.995 321 V HN 0.815 nan 8.190 nan 0.000 0.424 322 E N 3.316 123.507 120.200 -0.015 0.000 2.155 322 E HA 0.520 4.870 4.350 0.001 0.000 0.264 322 E C 0.196 176.779 176.600 -0.028 0.000 0.886 322 E CA -0.618 55.778 56.400 -0.007 0.000 0.752 322 E CB 1.823 31.555 29.700 0.052 0.000 1.133 322 E HN 0.844 nan 8.360 nan 0.000 0.414 323 G N 3.288 112.052 108.800 -0.060 0.000 2.741 323 G HA2 0.306 4.266 3.960 0.001 0.000 0.301 323 G HA3 0.306 4.266 3.960 0.001 0.000 0.301 323 G C 0.650 175.522 174.900 -0.047 0.000 0.834 323 G CA 0.277 45.331 45.100 -0.076 0.000 1.683 323 G HN 0.557 nan 8.290 nan 0.000 0.506 324 A N 1.931 124.743 122.820 -0.013 0.000 2.016 324 A HA 0.142 4.462 4.320 0.001 0.000 0.217 324 A C 2.300 179.903 177.584 0.032 0.000 1.162 324 A CA 1.286 53.340 52.037 0.027 0.000 0.662 324 A CB 0.170 19.199 19.000 0.049 0.000 0.812 324 A HN 0.481 nan 8.150 nan 0.000 0.450 325 S N -0.427 115.274 115.700 0.001 0.000 2.575 325 S HA 0.182 4.653 4.470 0.001 0.000 0.215 325 S C 1.456 176.042 174.600 -0.023 0.000 0.966 325 S CA -0.098 58.107 58.200 0.007 0.000 0.911 325 S CB -0.424 62.773 63.200 -0.004 0.000 0.780 325 S HN 0.532 nan 8.310 nan 0.000 0.514 326 I N 1.725 122.262 120.570 -0.055 0.000 2.091 326 I HA -0.267 3.903 4.170 0.001 0.000 0.239 326 I C 2.388 178.456 176.117 -0.081 0.000 1.061 326 I CA 1.738 62.987 61.300 -0.085 0.000 1.317 326 I CB -0.405 37.532 38.000 -0.104 0.000 1.031 326 I HN 0.259 nan 8.210 nan 0.000 0.401 327 D N 0.963 121.358 120.400 -0.008 0.000 2.116 327 D HA -0.222 4.419 4.640 0.001 0.000 0.193 327 D C 2.148 178.552 176.300 0.174 0.000 0.998 327 D CA 1.666 55.721 54.000 0.091 0.000 0.836 327 D CB 0.056 41.022 40.800 0.277 0.000 0.951 327 D HN 0.201 nan 8.370 nan 0.000 0.449 328 K N -0.681 119.835 120.400 0.193 0.000 2.103 328 K HA -0.076 4.244 4.320 0.001 0.000 0.204 328 K C 2.246 178.920 176.600 0.123 0.000 1.052 328 K CA 0.772 57.192 56.287 0.223 0.000 0.945 328 K CB 0.032 32.613 32.500 0.134 0.000 0.722 328 K HN 0.230 nan 8.250 nan 0.000 0.443 329 Q N 0.721 120.536 119.800 0.024 0.000 2.212 329 Q HA -0.090 4.251 4.340 0.001 0.000 0.199 329 Q C 1.610 177.558 176.000 -0.087 0.000 0.950 329 Q CA 0.977 56.764 55.803 -0.027 0.000 0.863 329 Q CB -0.060 28.654 28.738 -0.039 0.000 0.944 329 Q HN 0.310 nan 8.270 nan 0.000 0.465 330 D N 0.229 120.534 120.400 -0.159 0.000 2.097 330 D HA -0.168 4.472 4.640 0.001 0.000 0.195 330 D C 1.707 177.902 176.300 -0.175 0.000 0.989 330 D CA 0.926 54.769 54.000 -0.263 0.000 0.827 330 D CB 0.168 40.422 40.800 -0.910 0.000 0.966 330 D HN 0.332 nan 8.370 nan 0.000 0.456 331 H N -0.003 119.042 119.070 -0.042 0.000 2.387 331 H HA -0.072 4.484 4.556 0.001 0.000 0.299 331 H C 1.647 176.972 175.328 -0.006 0.000 1.099 331 H CA 1.376 57.514 56.048 0.151 0.000 1.315 331 H CB -0.004 29.870 29.762 0.187 0.000 1.380 331 H HN 0.131 nan 8.280 nan 0.000 0.513 332 A N 0.282 123.127 122.820 0.042 0.000 2.238 332 A HA 0.406 4.726 4.320 0.001 0.000 0.208 332 A C 1.472 178.920 177.584 -0.226 0.000 1.177 332 A CA 0.728 52.731 52.037 -0.056 0.000 0.804 332 A CB -0.220 18.762 19.000 -0.030 0.000 0.823 332 A HN 0.419 nan 8.150 nan 0.000 0.482 333 A N -0.051 122.465 122.820 -0.507 0.000 2.739 333 A HA -0.178 4.142 4.320 0.001 0.000 0.296 333 A C 0.147 177.360 177.584 -0.618 0.000 1.488 333 A CA 0.889 52.241 52.037 -1.142 0.000 0.746 333 A CB -2.308 16.270 19.000 -0.704 0.000 1.047 333 A HN 0.570 nan 8.150 nan 0.000 0.477 334 N N -0.407 118.074 118.700 -0.365 0.000 2.696 334 N HA 0.397 5.138 4.740 0.001 0.000 0.246 334 N C -1.961 173.539 175.510 -0.016 0.000 1.057 334 N CA -1.683 51.294 53.050 -0.122 0.000 0.867 334 N CB 1.261 39.707 38.487 -0.069 0.000 1.141 334 N HN 0.059 nan 8.380 nan 0.000 0.517 335 P HA -0.071 nan 4.420 nan 0.000 0.216 335 P C 1.296 178.615 177.300 0.032 0.000 1.153 335 P CA 1.043 64.216 63.100 0.121 0.000 0.858 335 P CB 0.420 32.202 31.700 0.136 0.000 0.789 336 c N -1.215 117.400 118.600 0.026 0.000 2.446 336 c HA -0.011 4.560 4.570 0.001 0.000 0.277 336 c C 2.947 177.116 174.090 0.132 0.000 1.275 336 c CA 1.518 57.900 56.329 0.088 0.000 1.727 336 c CB -1.958 40.605 42.510 0.089 0.000 2.010 336 c HN 0.303 nan 8.230 nan 0.000 0.486 337 G N -0.782 108.053 108.800 0.059 0.000 2.402 337 G HA2 -0.261 3.700 3.960 0.001 0.000 0.216 337 G HA3 -0.261 3.700 3.960 0.001 0.000 0.216 337 G C 1.573 176.437 174.900 -0.060 0.000 1.162 337 G CA 0.853 45.963 45.100 0.016 0.000 0.777 337 G HN 0.656 nan 8.290 nan 0.000 0.539 338 Q N -0.134 119.637 119.800 -0.048 0.000 2.020 338 Q HA -0.070 4.270 4.340 0.001 0.000 0.202 338 Q C 2.609 178.530 176.000 -0.131 0.000 0.982 338 Q CA 1.291 57.050 55.803 -0.073 0.000 0.838 338 Q CB -0.216 28.516 28.738 -0.011 0.000 0.899 338 Q HN 0.534 nan 8.270 nan 0.000 0.423 339 I N 0.362 120.860 120.570 -0.119 0.000 2.226 339 I HA -0.207 3.964 4.170 0.001 0.000 0.245 339 I C 2.381 178.188 176.117 -0.516 0.000 1.100 339 I CA 1.110 62.303 61.300 -0.178 0.000 1.374 339 I CB -0.656 37.306 38.000 -0.064 0.000 1.057 339 I HN 0.384 nan 8.210 nan 0.000 0.413 340 G N 0.464 108.807 108.800 -0.762 0.000 2.469 340 G HA2 -0.239 3.721 3.960 0.001 0.000 0.219 340 G HA3 -0.239 3.721 3.960 0.001 0.000 0.219 340 G C 1.519 175.938 174.900 -0.802 0.000 1.150 340 G CA 0.693 44.910 45.100 -1.472 0.000 0.763 340 G HN 0.296 nan 8.290 nan 0.000 0.561 341 E N 0.321 120.253 120.200 -0.446 0.000 2.274 341 E HA -0.038 4.313 4.350 0.001 0.000 0.194 341 E C 2.681 179.105 176.600 -0.294 0.000 0.996 341 E CA 1.017 57.238 56.400 -0.299 0.000 0.840 341 E CB -0.486 29.102 29.700 -0.186 0.000 0.772 341 E HN 0.388 nan 8.360 nan 0.000 0.491 342 T N 0.792 115.154 114.554 -0.320 0.000 2.809 342 T HA -0.046 4.304 4.350 0.001 0.000 0.260 342 T C 2.196 176.639 174.700 -0.429 0.000 1.039 342 T CA 0.884 62.788 62.100 -0.328 0.000 1.141 342 T CB -0.223 68.492 68.868 -0.256 0.000 0.869 342 T HN -0.040 nan 8.240 nan 0.000 0.437 343 V N 2.256 121.928 119.914 -0.404 0.000 2.324 343 V HA -0.257 3.864 4.120 0.001 0.000 0.250 343 V C 2.410 178.335 176.094 -0.281 0.000 1.060 343 V CA 2.197 64.308 62.300 -0.316 0.000 1.042 343 V CB -0.729 30.917 31.823 -0.294 0.000 0.650 343 V HN 0.501 nan 8.190 nan 0.000 0.450 344 D N -0.341 119.876 120.400 -0.305 0.000 2.104 344 D HA -0.200 4.441 4.640 0.001 0.000 0.194 344 D C 1.949 178.129 176.300 -0.201 0.000 0.994 344 D CA 1.416 55.284 54.000 -0.219 0.000 0.830 344 D CB -0.174 40.496 40.800 -0.216 0.000 0.959 344 D HN 0.285 nan 8.370 nan 0.000 0.452 345 L N 0.677 121.758 121.223 -0.237 0.000 2.017 345 L HA -0.111 4.229 4.340 0.001 0.000 0.208 345 L C 1.765 178.488 176.870 -0.245 0.000 1.073 345 L CA 2.160 56.864 54.840 -0.226 0.000 0.745 345 L CB -1.074 40.842 42.059 -0.238 0.000 0.894 345 L HN 0.082 nan 8.230 nan 0.000 0.432 346 D N -0.844 119.356 120.400 -0.333 0.000 2.149 346 D HA -0.238 4.403 4.640 0.001 0.000 0.198 346 D C 1.955 178.144 176.300 -0.185 0.000 0.990 346 D CA 1.573 55.375 54.000 -0.330 0.000 0.839 346 D CB 0.011 40.513 40.800 -0.496 0.000 0.948 346 D HN 0.568 nan 8.370 nan 0.000 0.460 347 E N -0.213 119.899 120.200 -0.146 0.000 2.077 347 E HA -0.156 4.195 4.350 0.001 0.000 0.193 347 E C 2.170 178.716 176.600 -0.090 0.000 0.989 347 E CA 0.976 57.322 56.400 -0.090 0.000 0.800 347 E CB -0.179 29.477 29.700 -0.072 0.000 0.746 347 E HN 0.397 nan 8.360 nan 0.000 0.452 348 A N 0.917 123.672 122.820 -0.110 0.000 1.898 348 A HA -0.136 4.185 4.320 0.001 0.000 0.216 348 A C 2.505 180.034 177.584 -0.092 0.000 1.181 348 A CA 1.109 53.087 52.037 -0.099 0.000 0.620 348 A CB -0.631 18.304 19.000 -0.109 0.000 0.819 348 A HN 0.112 nan 8.150 nan 0.000 0.442 349 V N 0.069 119.914 119.914 -0.115 0.000 2.343 349 V HA -0.349 3.771 4.120 0.001 0.000 0.247 349 V C 2.632 178.677 176.094 -0.082 0.000 1.051 349 V CA 2.299 64.535 62.300 -0.107 0.000 1.036 349 V CB -1.044 30.693 31.823 -0.143 0.000 0.654 349 V HN 0.644 nan 8.190 nan 0.000 0.451 350 Q N -0.464 119.287 119.800 -0.082 0.000 2.112 350 Q HA -0.229 4.111 4.340 0.001 0.000 0.206 350 Q C 2.550 178.532 176.000 -0.029 0.000 0.987 350 Q CA 1.521 57.290 55.803 -0.057 0.000 0.858 350 Q CB -0.267 28.444 28.738 -0.044 0.000 0.905 350 Q HN 0.509 nan 8.270 nan 0.000 0.420 351 R N 0.258 120.744 120.500 -0.025 0.000 2.091 351 R HA -0.106 4.234 4.340 0.001 0.000 0.238 351 R C 2.171 178.499 176.300 0.048 0.000 1.136 351 R CA 1.408 57.510 56.100 0.003 0.000 0.959 351 R CB -1.051 29.235 30.300 -0.023 0.000 0.856 351 R HN 0.307 nan 8.270 nan 0.000 0.437 352 A N 1.239 124.075 122.820 0.026 0.000 1.877 352 A HA -0.133 4.187 4.320 0.001 0.000 0.216 352 A C 2.208 179.862 177.584 0.116 0.000 1.186 352 A CA 1.141 53.227 52.037 0.080 0.000 0.620 352 A CB -0.440 18.574 19.000 0.023 0.000 0.822 352 A HN 0.100 nan 8.150 nan 0.000 0.443 353 L N -0.080 121.149 121.223 0.010 0.000 2.027 353 L HA -0.120 4.220 4.340 0.001 0.000 0.206 353 L C 2.350 179.182 176.870 -0.064 0.000 1.074 353 L CA 2.064 56.854 54.840 -0.084 0.000 0.745 353 L CB -1.377 40.580 42.059 -0.170 0.000 0.898 353 L HN 0.507 nan 8.230 nan 0.000 0.433 354 E N -1.279 118.915 120.200 -0.009 0.000 2.070 354 E HA -0.311 4.039 4.350 0.001 0.000 0.197 354 E C 2.069 178.707 176.600 0.064 0.000 1.004 354 E CA 1.809 58.218 56.400 0.016 0.000 0.805 354 E CB -0.363 29.358 29.700 0.034 0.000 0.744 354 E HN 0.406 nan 8.360 nan 0.000 0.451 355 F N 1.135 121.088 119.950 0.006 0.000 2.113 355 F HA -0.121 4.406 4.527 0.001 0.000 0.297 355 F C 2.160 177.998 175.800 0.063 0.000 1.103 355 F CA 1.449 59.474 58.000 0.043 0.000 1.248 355 F CB -0.411 38.633 39.000 0.072 0.000 0.999 355 F HN -0.035 nan 8.300 nan 0.000 0.475 356 A N 0.346 123.161 122.820 -0.007 0.000 1.933 356 A HA -0.182 4.138 4.320 0.001 0.000 0.218 356 A C 2.178 179.765 177.584 0.005 0.000 1.175 356 A CA 1.824 53.846 52.037 -0.025 0.000 0.628 356 A CB -0.664 18.477 19.000 0.235 0.000 0.814 356 A HN 0.493 nan 8.150 nan 0.000 0.444 357 K N -0.020 120.374 120.400 -0.010 0.000 2.057 357 K HA -0.101 4.219 4.320 0.001 0.000 0.206 357 K C 1.995 178.573 176.600 -0.038 0.000 1.050 357 K CA 1.639 57.938 56.287 0.020 0.000 0.935 357 K CB -0.116 32.352 32.500 -0.053 0.000 0.715 357 K HN 0.441 nan 8.250 nan 0.000 0.439 358 K N 0.469 120.802 120.400 -0.112 0.000 2.116 358 K HA -0.087 4.233 4.320 0.001 0.000 0.203 358 K C 2.166 178.658 176.600 -0.180 0.000 1.052 358 K CA 0.828 57.043 56.287 -0.120 0.000 0.952 358 K CB 0.114 32.551 32.500 -0.104 0.000 0.729 358 K HN 0.084 nan 8.250 nan 0.000 0.446 359 E N 0.162 120.151 120.200 -0.352 0.000 2.112 359 E HA -0.118 4.233 4.350 0.001 0.000 0.190 359 E C 1.343 177.825 176.600 -0.196 0.000 0.979 359 E CA 1.334 57.513 56.400 -0.369 0.000 0.814 359 E CB 0.279 29.506 29.700 -0.788 0.000 0.762 359 E HN 0.408 nan 8.360 nan 0.000 0.460 360 G N 0.910 109.620 108.800 -0.151 0.000 2.225 360 G HA2 -0.240 3.720 3.960 0.001 0.000 0.254 360 G HA3 -0.240 3.720 3.960 0.001 0.000 0.254 360 G C 0.622 175.469 174.900 -0.088 0.000 0.988 360 G CA 0.441 45.491 45.100 -0.083 0.000 0.625 360 G HN 0.346 nan 8.290 nan 0.000 0.527 361 N N 0.868 119.514 118.700 -0.090 0.000 2.416 361 N HA 0.207 4.947 4.740 0.001 0.000 0.267 361 N C -0.625 174.846 175.510 -0.066 0.000 1.294 361 N CA 0.276 53.283 53.050 -0.071 0.000 0.891 361 N CB 1.207 39.665 38.487 -0.048 0.000 1.238 361 N HN 0.290 nan 8.380 nan 0.000 0.508 362 T N 1.467 115.983 114.554 -0.062 0.000 2.792 362 T HA 0.298 4.648 4.350 0.001 0.000 0.280 362 T C -0.426 174.273 174.700 -0.002 0.000 0.990 362 T CA -0.466 61.618 62.100 -0.027 0.000 0.960 362 T CB 1.988 70.887 68.868 0.053 0.000 0.939 362 T HN 0.015 nan 8.240 nan 0.000 0.439 363 L N 5.628 126.844 121.223 -0.013 0.000 2.265 363 L HA 0.605 4.945 4.340 0.001 0.000 0.288 363 L C -0.803 176.089 176.870 0.036 0.000 1.058 363 L CA -0.252 54.590 54.840 0.003 0.000 0.809 363 L CB 0.526 42.589 42.059 0.006 0.000 1.179 363 L HN 0.419 nan 8.230 nan 0.000 0.429 364 V N 6.976 126.948 119.914 0.096 0.000 2.435 364 V HA 0.493 4.614 4.120 0.001 0.000 0.290 364 V C 0.164 176.276 176.094 0.030 0.000 1.030 364 V CA -0.440 61.904 62.300 0.073 0.000 0.881 364 V CB 1.456 33.353 31.823 0.124 0.000 0.983 364 V HN 0.617 nan 8.190 nan 0.000 0.445 365 I N 4.753 125.303 120.570 -0.033 0.000 2.436 365 I HA 0.524 4.694 4.170 0.001 0.000 0.289 365 I C -0.869 175.172 176.117 -0.126 0.000 1.010 365 I CA -0.817 60.437 61.300 -0.077 0.000 1.098 365 I CB 2.206 40.149 38.000 -0.094 0.000 1.266 365 I HN 0.268 nan 8.210 nan 0.000 0.434 366 V N 5.022 124.854 119.914 -0.136 0.000 2.407 366 V HA 0.624 4.744 4.120 0.001 0.000 0.291 366 V C -0.072 175.895 176.094 -0.210 0.000 1.018 366 V CA -0.192 62.007 62.300 -0.167 0.000 0.842 366 V CB 1.575 33.315 31.823 -0.138 0.000 0.996 366 V HN 0.894 nan 8.190 nan 0.000 0.426 367 T N 2.941 117.342 114.554 -0.255 0.000 2.626 367 T HA 0.867 5.218 4.350 0.001 0.000 0.299 367 T C -1.316 173.248 174.700 -0.225 0.000 1.181 367 T CA 0.311 62.243 62.100 -0.280 0.000 1.053 367 T CB 1.947 70.543 68.868 -0.454 0.000 1.566 367 T HN 1.013 nan 8.240 nan 0.000 0.486 368 A N 0.504 123.229 122.820 -0.159 0.000 2.469 368 A HA 0.651 4.971 4.320 0.001 0.000 0.299 368 A C 0.533 178.090 177.584 -0.046 0.000 1.098 368 A CA -0.006 51.946 52.037 -0.141 0.000 0.737 368 A CB 1.292 20.198 19.000 -0.158 0.000 1.312 368 A HN 0.870 nan 8.150 nan 0.000 0.414 369 D N -0.140 120.190 120.400 -0.117 0.000 2.183 369 D HA 0.065 4.705 4.640 0.001 0.000 0.203 369 D C 0.458 176.622 176.300 -0.228 0.000 0.969 369 D CA 2.038 56.072 54.000 0.057 0.000 0.842 369 D CB -0.317 40.622 40.800 0.231 0.000 0.957 369 D HN 0.837 nan 8.370 nan 0.000 0.484 370 H N -3.041 115.807 119.070 -0.370 0.000 2.935 370 H HA 0.688 5.245 4.556 0.001 0.000 0.297 370 H C -1.181 173.920 175.328 -0.379 0.000 1.423 370 H CA -0.794 54.757 56.048 -0.827 0.000 1.161 370 H CB 0.612 30.050 29.762 -0.539 0.000 1.841 370 H HN 0.080 nan 8.280 nan 0.000 0.506 371 A N 0.229 123.037 122.820 -0.021 0.000 2.240 371 A HA 0.573 4.894 4.320 0.001 0.000 0.292 371 A C -0.389 177.321 177.584 0.210 0.000 1.121 371 A CA -0.016 52.092 52.037 0.119 0.000 0.851 371 A CB 0.424 19.541 19.000 0.194 0.000 1.167 371 A HN 0.798 nan 8.150 nan 0.000 0.503 372 H N -2.973 116.162 119.070 0.109 0.000 3.448 372 H HA 0.602 5.158 4.556 0.001 0.000 0.311 372 H C 1.009 176.392 175.328 0.091 0.000 1.666 372 H CA 0.230 56.344 56.048 0.110 0.000 1.221 372 H CB 1.471 31.267 29.762 0.056 0.000 1.749 372 H HN 0.601 nan 8.280 nan 0.000 0.659 373 A N 0.242 123.336 122.820 0.456 0.000 1.935 373 A HA 0.028 4.348 4.320 0.001 0.000 0.214 373 A C 0.813 178.436 177.584 0.066 0.000 1.178 373 A CA 0.939 53.142 52.037 0.277 0.000 0.640 373 A CB -0.630 18.621 19.000 0.419 0.000 0.825 373 A HN 0.521 nan 8.150 nan 0.000 0.447 374 S N 0.425 116.103 115.700 -0.037 0.000 2.549 374 S HA 0.376 4.846 4.470 0.001 0.000 0.286 374 S C -0.332 174.144 174.600 -0.207 0.000 1.314 374 S CA -0.279 57.681 58.200 -0.400 0.000 1.062 374 S CB 0.464 63.432 63.200 -0.386 0.000 0.865 374 S HN 0.495 nan 8.310 nan 0.000 0.498 375 Q N 1.807 121.459 119.800 -0.247 0.000 2.397 375 Q HA 0.523 4.864 4.340 0.001 0.000 0.275 375 Q C -0.990 174.948 176.000 -0.104 0.000 1.090 375 Q CA -0.684 55.051 55.803 -0.114 0.000 0.809 375 Q CB 2.242 30.941 28.738 -0.065 0.000 1.362 375 Q HN 0.738 nan 8.270 nan 0.000 0.431 376 I N 2.477 123.020 120.570 -0.045 0.000 2.342 376 I HA 0.326 4.497 4.170 0.001 0.000 0.291 376 I C -0.052 176.061 176.117 -0.007 0.000 1.010 376 I CA -0.628 60.661 61.300 -0.017 0.000 1.308 376 I CB 0.937 38.941 38.000 0.007 0.000 1.400 376 I HN 0.321 nan 8.210 nan 0.000 0.488 377 V N 3.021 122.933 119.914 -0.002 0.000 3.102 377 V HA 0.852 4.972 4.120 0.001 0.000 0.312 377 V C 0.157 176.257 176.094 0.009 0.000 1.135 377 V CA -1.154 61.149 62.300 0.004 0.000 1.022 377 V CB 1.562 33.387 31.823 0.004 0.000 1.056 377 V HN 0.773 nan 8.190 nan 0.000 0.436 378 A N 2.332 125.157 122.820 0.009 0.000 2.540 378 A HA 0.473 4.793 4.320 0.001 0.000 0.239 378 A C -1.255 176.333 177.584 0.006 0.000 1.061 378 A CA -0.314 51.727 52.037 0.007 0.000 0.758 378 A CB -0.468 18.535 19.000 0.004 0.000 0.991 378 A HN 0.867 nan 8.150 nan 0.000 0.502 379 P HA -0.117 nan 4.420 nan 0.000 0.218 379 P C 0.332 177.630 177.300 -0.004 0.000 1.146 379 P CA 1.344 64.448 63.100 0.007 0.000 0.813 379 P CB 0.200 31.904 31.700 0.006 0.000 0.778 380 D N -1.851 118.543 120.400 -0.010 0.000 2.388 380 D HA 0.053 4.693 4.640 0.001 0.000 0.221 380 D C 0.051 176.333 176.300 -0.030 0.000 1.133 380 D CA 0.320 54.306 54.000 -0.024 0.000 0.831 380 D CB -0.201 40.585 40.800 -0.024 0.000 0.962 380 D HN 0.108 nan 8.370 nan 0.000 0.502 381 T N 1.398 115.942 114.554 -0.017 0.000 2.934 381 T HA 0.022 4.373 4.350 0.001 0.000 0.306 381 T C 0.615 175.297 174.700 -0.029 0.000 1.042 381 T CA 0.415 62.509 62.100 -0.011 0.000 1.145 381 T CB 0.955 69.828 68.868 0.008 0.000 0.982 381 T HN -0.076 nan 8.240 nan 0.000 0.544 382 K N 2.311 122.694 120.400 -0.028 0.000 2.389 382 K HA 0.611 4.932 4.320 0.001 0.000 0.261 382 K C -0.433 176.208 176.600 0.068 0.000 1.014 382 K CA -0.496 55.765 56.287 -0.043 0.000 0.920 382 K CB 1.530 33.968 32.500 -0.103 0.000 1.149 382 K HN 0.637 nan 8.250 nan 0.000 0.444 383 A N 3.121 126.018 122.820 0.128 0.000 2.354 383 A HA 0.583 4.903 4.320 0.001 0.000 0.321 383 A C -1.960 175.766 177.584 0.237 0.000 1.125 383 A CA -1.350 50.778 52.037 0.150 0.000 0.799 383 A CB 0.705 19.776 19.000 0.119 0.000 1.293 383 A HN 0.500 nan 8.150 nan 0.000 0.452 384 P HA 0.121 nan 4.420 nan 0.000 0.240 384 P C 0.841 178.291 177.300 0.251 0.000 1.190 384 P CA 1.080 64.337 63.100 0.261 0.000 0.781 384 P CB 0.470 32.258 31.700 0.148 0.000 0.931 385 G N 0.405 109.340 108.800 0.224 0.000 3.075 385 G HA2 0.553 4.514 3.960 0.001 0.000 0.156 385 G HA3 0.553 4.514 3.960 0.001 0.000 0.156 385 G C -0.806 174.242 174.900 0.248 0.000 1.403 385 G CA -0.526 44.695 45.100 0.201 0.000 1.033 385 G HN 0.055 nan 8.290 nan 0.000 0.589 386 L N 1.160 122.524 121.223 0.235 0.000 2.322 386 L HA 0.581 4.921 4.340 0.001 0.000 0.281 386 L C 0.056 177.087 176.870 0.269 0.000 1.014 386 L CA -0.676 54.302 54.840 0.231 0.000 0.815 386 L CB 2.047 44.217 42.059 0.185 0.000 1.247 386 L HN 0.688 nan 8.230 nan 0.000 0.421 387 T N -0.079 114.595 114.554 0.201 0.000 2.901 387 T HA 0.670 5.021 4.350 0.001 0.000 0.293 387 T C -0.939 173.849 174.700 0.146 0.000 1.084 387 T CA -0.835 61.369 62.100 0.174 0.000 1.008 387 T CB 2.588 71.523 68.868 0.111 0.000 1.170 387 T HN 0.627 nan 8.240 nan 0.000 0.509 388 Q N -0.062 119.817 119.800 0.131 0.000 2.386 388 Q HA 0.607 4.948 4.340 0.001 0.000 0.274 388 Q C -1.965 174.088 176.000 0.089 0.000 1.011 388 Q CA -0.976 54.892 55.803 0.107 0.000 0.867 388 Q CB 2.114 30.927 28.738 0.125 0.000 1.409 388 Q HN 1.174 nan 8.270 nan 0.000 0.395 389 A N 3.963 126.826 122.820 0.073 0.000 2.290 389 A HA 0.724 5.044 4.320 0.001 0.000 0.310 389 A C -1.162 176.477 177.584 0.091 0.000 1.202 389 A CA -0.420 51.659 52.037 0.070 0.000 0.837 389 A CB 0.390 19.419 19.000 0.049 0.000 1.139 389 A HN 0.645 nan 8.150 nan 0.000 0.509 390 L N 2.468 123.765 121.223 0.123 0.000 2.362 390 L HA 0.382 4.722 4.340 0.001 0.000 0.271 390 L C -0.259 176.720 176.870 0.182 0.000 1.002 390 L CA -0.832 54.126 54.840 0.196 0.000 0.818 390 L CB 1.853 44.086 42.059 0.290 0.000 1.298 390 L HN 0.604 nan 8.230 nan 0.000 0.420 391 N N 1.716 120.521 118.700 0.176 0.000 2.406 391 N HA 0.184 4.924 4.740 0.001 0.000 0.251 391 N C -0.090 175.379 175.510 -0.068 0.000 1.069 391 N CA -0.116 52.968 53.050 0.057 0.000 0.947 391 N CB 1.384 39.887 38.487 0.027 0.000 1.111 391 N HN 0.693 nan 8.380 nan 0.000 0.497 392 T N -1.342 113.135 114.554 -0.129 0.000 2.824 392 T HA 0.183 4.533 4.350 0.001 0.000 0.277 392 T C 1.341 175.842 174.700 -0.333 0.000 0.975 392 T CA -0.596 61.300 62.100 -0.340 0.000 0.966 392 T CB 1.645 70.426 68.868 -0.145 0.000 1.054 392 T HN 0.343 nan 8.240 nan 0.000 0.533 393 K N -0.051 120.130 120.400 -0.366 0.000 2.211 393 K HA -0.165 4.156 4.320 0.001 0.000 0.204 393 K C 1.219 177.739 176.600 -0.133 0.000 1.047 393 K CA 1.605 57.758 56.287 -0.223 0.000 0.935 393 K CB -0.339 32.058 32.500 -0.172 0.000 0.728 393 K HN 0.573 nan 8.250 nan 0.000 0.452 394 D N -0.370 119.964 120.400 -0.111 0.000 2.310 394 D HA -0.076 4.564 4.640 0.001 0.000 0.212 394 D C 1.008 177.271 176.300 -0.062 0.000 0.965 394 D CA 1.307 55.264 54.000 -0.071 0.000 0.879 394 D CB 0.037 40.806 40.800 -0.053 0.000 0.921 394 D HN 0.520 nan 8.370 nan 0.000 0.510 395 G N 0.257 109.013 108.800 -0.074 0.000 2.160 395 G HA2 -0.077 3.884 3.960 0.001 0.000 0.244 395 G HA3 -0.077 3.884 3.960 0.001 0.000 0.244 395 G C 0.209 175.086 174.900 -0.037 0.000 1.022 395 G CA 0.319 45.386 45.100 -0.054 0.000 0.741 395 G HN 0.673 nan 8.290 nan 0.000 0.508 396 A N -1.276 121.523 122.820 -0.035 0.000 2.479 396 A HA 0.902 5.222 4.320 0.001 0.000 0.296 396 A C -0.145 177.437 177.584 -0.003 0.000 1.121 396 A CA -0.306 51.721 52.037 -0.016 0.000 0.743 396 A CB 1.927 20.919 19.000 -0.014 0.000 1.323 396 A HN 1.196 nan 8.150 nan 0.000 0.415 397 V N 1.755 121.676 119.914 0.011 0.000 2.461 397 V HA 0.386 4.507 4.120 0.001 0.000 0.275 397 V C 0.225 176.342 176.094 0.039 0.000 1.047 397 V CA 0.083 62.401 62.300 0.030 0.000 0.955 397 V CB 1.011 32.849 31.823 0.025 0.000 0.988 397 V HN 0.884 nan 8.190 nan 0.000 0.471 398 M N 5.770 125.410 119.600 0.067 0.000 2.336 398 M HA 0.625 5.106 4.480 0.001 0.000 0.342 398 M C -1.285 175.058 176.300 0.072 0.000 1.128 398 M CA -0.396 54.947 55.300 0.072 0.000 1.016 398 M CB 1.713 34.376 32.600 0.105 0.000 1.665 398 M HN 0.426 nan 8.290 nan 0.000 0.445 399 V N 5.965 125.909 119.914 0.050 0.000 2.459 399 V HA 0.487 4.607 4.120 0.001 0.000 0.295 399 V C -0.245 175.867 176.094 0.030 0.000 1.029 399 V CA -0.573 61.754 62.300 0.046 0.000 0.874 399 V CB 1.744 33.587 31.823 0.033 0.000 0.985 399 V HN 0.943 nan 8.190 nan 0.000 0.438 400 M N 3.181 122.801 119.600 0.032 0.000 2.472 400 M HA 0.564 5.045 4.480 0.001 0.000 0.331 400 M C -0.217 176.053 176.300 -0.050 0.000 1.170 400 M CA -0.174 55.103 55.300 -0.038 0.000 1.009 400 M CB 2.090 34.672 32.600 -0.029 0.000 1.672 400 M HN 0.639 nan 8.290 nan 0.000 0.453 401 S N 1.459 117.045 115.700 -0.190 0.000 2.536 401 S HA 0.682 5.153 4.470 0.001 0.000 0.287 401 S C -1.915 172.498 174.600 -0.313 0.000 1.101 401 S CA -0.527 57.607 58.200 -0.110 0.000 0.950 401 S CB 0.860 64.042 63.200 -0.029 0.000 1.056 401 S HN 0.532 nan 8.310 nan 0.000 0.481 402 Y N 2.108 122.453 120.300 0.076 0.000 2.426 402 Y HA 0.516 5.066 4.550 0.001 0.000 0.325 402 Y C 0.974 176.926 175.900 0.087 0.000 0.989 402 Y CA -0.739 57.410 58.100 0.082 0.000 1.284 402 Y CB 1.837 40.344 38.460 0.079 0.000 1.104 402 Y HN 0.825 nan 8.280 nan 0.000 0.481 403 G N 1.252 110.155 108.800 0.173 0.000 3.839 403 G HA2 -0.037 3.923 3.960 0.001 0.000 0.286 403 G HA3 -0.037 3.923 3.960 0.001 0.000 0.286 403 G C 0.428 175.395 174.900 0.112 0.000 1.005 403 G CA -0.255 44.925 45.100 0.133 0.000 0.824 403 G HN 0.567 nan 8.290 nan 0.000 0.489 404 N N -0.606 118.170 118.700 0.127 0.000 2.184 404 N HA 0.169 4.910 4.740 0.001 0.000 0.206 404 N C -0.007 175.559 175.510 0.092 0.000 1.151 404 N CA -0.149 52.962 53.050 0.101 0.000 0.878 404 N CB 0.845 39.392 38.487 0.100 0.000 1.014 404 N HN 0.022 nan 8.380 nan 0.000 0.512 405 S N -0.627 115.134 115.700 0.101 0.000 2.546 405 S HA 0.315 4.785 4.470 0.001 0.000 0.272 405 S C -0.274 174.362 174.600 0.059 0.000 1.140 405 S CA -0.574 57.670 58.200 0.074 0.000 0.920 405 S CB 1.343 64.592 63.200 0.082 0.000 1.083 405 S HN 0.163 nan 8.310 nan 0.000 0.476 406 E N 1.699 121.920 120.200 0.034 0.000 2.478 406 E HA 0.096 4.447 4.350 0.001 0.000 0.194 406 E C 0.267 176.872 176.600 0.009 0.000 1.045 406 E CA 0.295 56.703 56.400 0.014 0.000 0.868 406 E CB 0.391 30.090 29.700 -0.001 0.000 0.885 406 E HN 0.641 nan 8.360 nan 0.000 0.505 407 E N 0.462 120.672 120.200 0.018 0.000 2.790 407 E HA 0.035 4.386 4.350 0.001 0.000 0.256 407 E C 0.053 176.664 176.600 0.018 0.000 1.246 407 E CA -0.381 56.025 56.400 0.011 0.000 1.041 407 E CB 0.487 30.191 29.700 0.008 0.000 1.272 407 E HN -0.133 nan 8.360 nan 0.000 0.603 408 D N -0.048 120.358 120.400 0.010 0.000 2.370 408 D HA 0.088 4.729 4.640 0.001 0.000 0.230 408 D C -0.984 175.333 176.300 0.027 0.000 1.143 408 D CA 0.257 54.264 54.000 0.012 0.000 0.834 408 D CB 0.106 40.905 40.800 -0.001 0.000 0.944 408 D HN 0.102 nan 8.370 nan 0.000 0.504 409 S N 0.077 115.809 115.700 0.053 0.000 2.614 409 S HA 0.278 4.749 4.470 0.001 0.000 0.288 409 S C -0.548 174.163 174.600 0.186 0.000 1.137 409 S CA -0.764 57.506 58.200 0.117 0.000 0.992 409 S CB 1.161 64.397 63.200 0.061 0.000 1.026 409 S HN -0.055 nan 8.310 nan 0.000 0.486 410 Q N 2.637 122.588 119.800 0.252 0.000 2.373 410 Q HA 0.319 4.660 4.340 0.001 0.000 0.255 410 Q C -0.152 176.038 176.000 0.317 0.000 0.980 410 Q CA 0.017 55.982 55.803 0.270 0.000 0.882 410 Q CB 0.656 29.573 28.738 0.299 0.000 1.249 410 Q HN 0.642 nan 8.270 nan 0.000 0.438 411 E N 1.164 121.472 120.200 0.180 0.000 2.204 411 E HA 0.207 4.557 4.350 0.001 0.000 0.276 411 E C -0.341 176.183 176.600 -0.126 0.000 0.974 411 E CA -0.513 55.907 56.400 0.034 0.000 0.815 411 E CB 0.855 30.577 29.700 0.036 0.000 1.119 411 E HN 0.484 nan 8.360 nan 0.000 0.393 412 H N 0.494 119.299 119.070 -0.443 0.000 3.044 412 H HA 0.022 4.578 4.556 0.001 0.000 0.356 412 H C 0.600 175.842 175.328 -0.143 0.000 1.134 412 H CA 0.460 56.228 56.048 -0.468 0.000 1.387 412 H CB 0.502 29.968 29.762 -0.494 0.000 1.325 412 H HN 0.425 nan 8.280 nan 0.000 0.609 413 T N -1.245 113.371 114.554 0.104 0.000 2.916 413 T HA 0.410 4.760 4.350 0.001 0.000 0.292 413 T C 1.079 175.918 174.700 0.232 0.000 1.055 413 T CA -0.521 61.666 62.100 0.145 0.000 1.009 413 T CB 1.853 70.801 68.868 0.133 0.000 1.118 413 T HN 0.611 nan 8.240 nan 0.000 0.497 414 G N 0.162 109.097 108.800 0.224 0.000 3.088 414 G HA2 0.228 4.188 3.960 0.001 0.000 0.217 414 G HA3 0.228 4.188 3.960 0.001 0.000 0.217 414 G C 0.589 175.620 174.900 0.219 0.000 1.159 414 G CA -0.054 45.211 45.100 0.275 0.000 0.760 414 G HN 0.887 nan 8.290 nan 0.000 0.550 415 S N 0.916 116.745 115.700 0.214 0.000 2.558 415 S HA 0.114 4.584 4.470 0.001 0.000 0.293 415 S C 1.037 175.783 174.600 0.243 0.000 1.292 415 S CA -0.389 57.914 58.200 0.172 0.000 1.063 415 S CB 0.270 63.563 63.200 0.155 0.000 0.831 415 S HN 0.643 nan 8.310 nan 0.000 0.499 416 Q N 2.847 122.726 119.800 0.132 0.000 2.479 416 Q HA 0.367 4.707 4.340 0.001 0.000 0.267 416 Q C -0.390 175.769 176.000 0.266 0.000 1.071 416 Q CA -0.243 55.672 55.803 0.186 0.000 0.935 416 Q CB 0.110 28.925 28.738 0.129 0.000 1.295 416 Q HN 0.582 nan 8.270 nan 0.000 0.476 417 L N -2.584 118.832 121.223 0.323 0.000 2.568 417 L HA 0.560 4.900 4.340 0.001 0.000 0.257 417 L C -0.701 176.260 176.870 0.152 0.000 1.024 417 L CA -1.295 53.683 54.840 0.230 0.000 0.854 417 L CB 1.648 43.848 42.059 0.235 0.000 1.460 417 L HN 0.756 nan 8.230 nan 0.000 0.409 418 R N 1.087 121.618 120.500 0.052 0.000 2.570 418 R HA 0.534 4.874 4.340 0.001 0.000 0.277 418 R C -0.984 175.221 176.300 -0.158 0.000 1.039 418 R CA 0.030 56.114 56.100 -0.027 0.000 1.065 418 R CB 0.326 30.612 30.300 -0.023 0.000 0.964 418 R HN 0.855 nan 8.270 nan 0.000 0.428 419 I N 3.006 123.444 120.570 -0.220 0.000 2.545 419 I HA 0.579 4.749 4.170 0.001 0.000 0.292 419 I C -1.400 174.616 176.117 -0.167 0.000 1.040 419 I CA -0.512 60.591 61.300 -0.328 0.000 1.068 419 I CB 1.940 39.579 38.000 -0.600 0.000 1.251 419 I HN 0.802 nan 8.210 nan 0.000 0.424 420 A N 5.738 128.473 122.820 -0.141 0.000 2.435 420 A HA 0.983 5.303 4.320 0.001 0.000 0.304 420 A C -1.318 176.236 177.584 -0.050 0.000 1.064 420 A CA -0.272 51.725 52.037 -0.067 0.000 0.727 420 A CB 1.747 20.720 19.000 -0.046 0.000 1.284 420 A HN 1.045 nan 8.150 nan 0.000 0.415 421 A N 0.386 123.206 122.820 -0.001 0.000 2.556 421 A HA 0.826 5.146 4.320 0.001 0.000 0.294 421 A C -1.662 175.989 177.584 0.112 0.000 1.091 421 A CA -0.440 51.617 52.037 0.032 0.000 0.704 421 A CB 1.265 20.268 19.000 0.006 0.000 1.300 421 A HN 1.947 nan 8.150 nan 0.000 0.406 422 Y N 0.170 120.458 120.300 -0.021 0.000 2.470 422 Y HA 0.595 5.145 4.550 0.001 0.000 0.341 422 Y C 0.202 176.092 175.900 -0.016 0.000 1.021 422 Y CA 0.607 58.698 58.100 -0.014 0.000 1.025 422 Y CB 1.650 40.103 38.460 -0.011 0.000 1.266 422 Y HN 2.329 nan 8.280 nan 0.000 0.448 423 G N 4.399 112.724 108.800 -0.791 0.000 2.409 423 G HA2 -0.048 3.912 3.960 0.001 0.000 0.421 423 G HA3 -0.048 3.912 3.960 0.001 0.000 0.421 423 G C -3.237 171.482 174.900 -0.303 0.000 1.259 423 G CA -0.865 43.872 45.100 -0.606 0.000 1.011 423 G HN 0.546 nan 8.290 nan 0.000 0.497 424 P HA 0.248 nan 4.420 nan 0.000 0.268 424 P C 0.303 177.574 177.300 -0.049 0.000 1.204 424 P CA 0.875 63.870 63.100 -0.174 0.000 0.768 424 P CB 0.061 31.698 31.700 -0.105 0.000 0.842 425 H N 0.585 119.610 119.070 -0.074 0.000 3.395 425 H HA -0.216 4.341 4.556 0.000 0.000 0.222 425 H C 1.294 176.596 175.328 -0.042 0.000 1.099 425 H CA 0.996 57.016 56.048 -0.047 0.000 1.182 425 H CB -1.968 27.774 29.762 -0.033 0.000 1.188 425 H HN 0.598 nan 8.280 nan 0.000 0.317 426 A N 0.846 123.668 122.820 0.003 0.000 2.131 426 A HA 0.099 4.419 4.320 0.001 0.000 0.220 426 A C 2.553 180.141 177.584 0.007 0.000 1.158 426 A CA 1.753 53.787 52.037 -0.005 0.000 0.665 426 A CB -0.519 18.452 19.000 -0.047 0.000 0.795 426 A HN 0.605 nan 8.150 nan 0.000 0.460 427 A N 0.617 123.439 122.820 0.003 0.000 2.032 427 A HA -0.203 4.117 4.320 0.001 0.000 0.221 427 A C 1.630 179.236 177.584 0.036 0.000 1.165 427 A CA 1.629 53.674 52.037 0.013 0.000 0.645 427 A CB -0.539 18.464 19.000 0.005 0.000 0.807 427 A HN 0.563 nan 8.150 nan 0.000 0.453 428 N N -0.454 118.280 118.700 0.056 0.000 2.515 428 N HA 0.027 4.767 4.740 0.001 0.000 0.191 428 N C 0.912 176.460 175.510 0.064 0.000 1.182 428 N CA 0.567 53.659 53.050 0.069 0.000 0.879 428 N CB 0.531 39.070 38.487 0.087 0.000 0.984 428 N HN 0.304 nan 8.380 nan 0.000 0.453 429 V N 0.022 119.961 119.914 0.042 0.000 3.661 429 V HA 0.112 4.232 4.120 0.001 0.000 0.271 429 V C 0.592 176.700 176.094 0.024 0.000 1.315 429 V CA 0.202 62.516 62.300 0.023 0.000 1.072 429 V CB 0.815 32.631 31.823 -0.012 0.000 0.830 429 V HN -0.126 nan 8.190 nan 0.000 0.443 430 V N 0.789 120.722 119.914 0.031 0.000 2.732 430 V HA 0.757 4.877 4.120 0.001 0.000 0.297 430 V C 0.959 177.079 176.094 0.043 0.000 1.060 430 V CA 0.592 62.911 62.300 0.030 0.000 1.038 430 V CB 0.497 32.335 31.823 0.025 0.000 1.003 430 V HN 0.602 nan 8.190 nan 0.000 0.481 431 G N 2.815 111.641 108.800 0.043 0.000 2.642 431 G HA2 -0.126 3.835 3.960 0.001 0.000 0.231 431 G HA3 -0.126 3.835 3.960 0.001 0.000 0.231 431 G C -0.857 174.086 174.900 0.070 0.000 1.338 431 G CA -0.023 45.108 45.100 0.051 0.000 0.883 431 G HN 1.080 nan 8.290 nan 0.000 0.570 432 L N 1.722 122.991 121.223 0.077 0.000 2.290 432 L HA 0.734 5.075 4.340 0.001 0.000 0.284 432 L C 1.111 178.051 176.870 0.116 0.000 1.078 432 L CA 1.074 55.974 54.840 0.100 0.000 0.815 432 L CB 0.986 43.096 42.059 0.085 0.000 1.162 432 L HN 1.522 nan 8.230 nan 0.000 0.435 433 T N 0.247 114.900 114.554 0.164 0.000 2.804 433 T HA 0.567 4.917 4.350 0.001 0.000 0.290 433 T C -0.944 173.878 174.700 0.204 0.000 1.099 433 T CA -0.870 61.337 62.100 0.179 0.000 1.011 433 T CB 1.385 70.371 68.868 0.196 0.000 1.291 433 T HN 0.530 nan 8.240 nan 0.000 0.523 434 D N -0.930 119.569 120.400 0.165 0.000 2.228 434 D HA 0.315 4.955 4.640 0.001 0.000 0.247 434 D C 1.240 177.579 176.300 0.065 0.000 0.995 434 D CA -0.610 53.431 54.000 0.067 0.000 0.903 434 D CB 2.059 42.882 40.800 0.038 0.000 1.205 434 D HN 0.670 nan 8.370 nan 0.000 0.459 435 Q N 0.336 120.004 119.800 -0.221 0.000 2.152 435 Q HA -0.206 4.134 4.340 0.001 0.000 0.206 435 Q C 1.560 177.661 176.000 0.169 0.000 0.985 435 Q CA 2.216 57.923 55.803 -0.160 0.000 0.863 435 Q CB -0.019 28.547 28.738 -0.286 0.000 0.904 435 Q HN 0.742 nan 8.270 nan 0.000 0.422 436 T N -2.269 112.349 114.554 0.106 0.000 2.951 436 T HA -0.114 4.237 4.350 0.001 0.000 0.268 436 T C 1.216 176.148 174.700 0.387 0.000 1.073 436 T CA 1.112 63.339 62.100 0.211 0.000 1.134 436 T CB -0.187 68.758 68.868 0.129 0.000 0.884 436 T HN 0.230 nan 8.240 nan 0.000 0.479 437 D N 1.157 121.741 120.400 0.307 0.000 2.182 437 D HA -0.062 4.579 4.640 0.001 0.000 0.201 437 D C 1.973 178.474 176.300 0.336 0.000 0.986 437 D CA 0.774 54.969 54.000 0.326 0.000 0.847 437 D CB -0.216 40.716 40.800 0.220 0.000 0.942 437 D HN 0.305 nan 8.370 nan 0.000 0.467 438 L N 0.519 121.943 121.223 0.335 0.000 2.046 438 L HA -0.147 4.194 4.340 0.001 0.000 0.208 438 L C 2.086 179.104 176.870 0.246 0.000 1.077 438 L CA 1.289 56.298 54.840 0.281 0.000 0.747 438 L CB -0.902 41.354 42.059 0.329 0.000 0.896 438 L HN -0.077 nan 8.230 nan 0.000 0.432 439 F N -0.526 119.518 119.950 0.157 0.000 2.043 439 F HA -0.342 4.186 4.527 0.001 0.000 0.297 439 F C 2.167 177.889 175.800 -0.130 0.000 1.121 439 F CA 2.109 60.093 58.000 -0.027 0.000 1.199 439 F CB -0.757 38.119 39.000 -0.207 0.000 0.968 439 F HN 0.163 nan 8.300 nan 0.000 0.478 440 Y N 0.285 120.628 120.300 0.071 0.000 2.242 440 Y HA -0.184 4.366 4.550 0.000 0.000 0.291 440 Y C 2.707 178.534 175.900 -0.122 0.000 1.137 440 Y CA 1.849 59.915 58.100 -0.056 0.000 1.181 440 Y CB -1.302 37.220 38.460 0.103 0.000 0.989 440 Y HN 0.044 nan 8.280 nan 0.000 0.527 441 T N 0.133 114.737 114.554 0.083 0.000 2.684 441 T HA -0.243 4.108 4.350 0.001 0.000 0.267 441 T C 1.974 176.618 174.700 -0.093 0.000 1.036 441 T CA 1.776 63.881 62.100 0.008 0.000 1.148 441 T CB -0.347 68.558 68.868 0.062 0.000 0.863 441 T HN 0.290 nan 8.240 nan 0.000 0.436 442 M N 0.572 120.108 119.600 -0.107 0.000 2.117 442 M HA -0.082 4.399 4.480 0.001 0.000 0.262 442 M C 2.461 178.623 176.300 -0.230 0.000 1.065 442 M CA 1.504 56.731 55.300 -0.122 0.000 1.114 442 M CB -0.379 32.184 32.600 -0.061 0.000 1.361 442 M HN 0.145 nan 8.290 nan 0.000 0.408 443 K N 0.721 120.879 120.400 -0.403 0.000 2.032 443 K HA -0.172 4.148 4.320 0.001 0.000 0.209 443 K C 1.920 178.375 176.600 -0.242 0.000 1.048 443 K CA 1.734 57.770 56.287 -0.418 0.000 0.927 443 K CB -0.111 31.996 32.500 -0.654 0.000 0.712 443 K HN 0.278 nan 8.250 nan 0.000 0.441 444 A N 0.764 123.456 122.820 -0.213 0.000 1.929 444 A HA -0.001 4.319 4.320 0.001 0.000 0.216 444 A C 2.269 179.656 177.584 -0.327 0.000 1.176 444 A CA 1.569 53.484 52.037 -0.203 0.000 0.628 444 A CB -0.609 18.295 19.000 -0.161 0.000 0.816 444 A HN 0.494 nan 8.150 nan 0.000 0.444 445 A N -0.364 122.228 122.820 -0.380 0.000 1.930 445 A HA 0.049 4.370 4.320 0.001 0.000 0.217 445 A C 1.879 179.366 177.584 -0.162 0.000 1.175 445 A CA 1.317 53.105 52.037 -0.414 0.000 0.627 445 A CB -0.442 18.428 19.000 -0.216 0.000 0.815 445 A HN 0.450 nan 8.150 nan 0.000 0.443 446 L N -0.782 120.367 121.223 -0.124 0.000 2.611 446 L HA 0.212 4.552 4.340 0.001 0.000 0.229 446 L C 1.478 178.311 176.870 -0.061 0.000 1.137 446 L CA 0.343 55.142 54.840 -0.068 0.000 0.901 446 L CB -0.244 41.784 42.059 -0.052 0.000 1.098 446 L HN 0.533 nan 8.230 nan 0.000 0.456 447 G N 0.761 109.512 108.800 -0.082 0.000 2.305 447 G HA2 -0.269 3.691 3.960 0.001 0.000 0.287 447 G HA3 -0.269 3.691 3.960 0.001 0.000 0.287 447 G C 0.170 175.041 174.900 -0.049 0.000 1.036 447 G CA -0.032 45.035 45.100 -0.055 0.000 0.887 447 G HN 0.104 nan 8.290 nan 0.000 0.505 448 L N 0.000 121.177 121.223 -0.076 0.000 2.949 448 L HA 0.000 4.340 4.340 0.001 0.000 0.249 448 L CA 0.000 54.800 54.840 -0.067 0.000 0.813 448 L CB 0.000 41.990 42.059 -0.115 0.000 0.961 448 L HN 0.000 nan 8.230 nan 0.000 0.502