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 3h90_1_B DATA FIRST_RESID 8 DATA SEQUENCE LVSRAAIAAT AMASLLLLIK IFAWWYTGSV SILAALVDSL VDIGASLTNL DATA SEQUENCE LVVRYSLQPA DDNHSFGHGK AESLAALAQS MFISGSALFL FLTGIQHLIS DATA SEQUENCE PTPMTDPGVG VIVTIVALIC TIILVSFQRW VVRRTQSQAV RADMLHYQSD DATA SEQUENCE VMMNGAILLA LGLSWYGWHR ADALFALGIG IYILYSALRM GYEAVQSLLD DATA SEQUENCE RALPDEERQE IIDIVTSWPG VSGAHDLRTR QSGPTRFIQI HLEMEDSLPL DATA SEQUENCE VQAHMVADQV EQAILRRFPG SDVIIHQDPC SVV 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.901 176.870 0.052 0.000 1.165 8 L CA 0.000 54.879 54.840 0.065 0.000 0.813 8 L CB 0.000 42.082 42.059 0.039 0.000 0.961 9 V N 0.659 120.615 119.914 0.071 0.000 3.385 9 V HA 0.589 4.710 4.120 0.001 0.000 0.301 9 V C 1.304 177.411 176.094 0.021 0.000 1.082 9 V CA 0.400 62.733 62.300 0.056 0.000 1.085 9 V CB 1.263 33.141 31.823 0.091 0.000 1.152 9 V HN 1.088 nan 8.190 nan 0.000 0.465 10 S N 1.155 116.863 115.700 0.013 0.000 2.218 10 S HA 0.242 4.712 4.470 0.001 0.000 0.225 10 S C 0.889 175.476 174.600 -0.023 0.000 1.243 10 S CA -0.296 57.900 58.200 -0.007 0.000 1.057 10 S CB 0.209 63.406 63.200 -0.005 0.000 0.985 10 S HN 0.536 nan 8.310 nan 0.000 0.434 11 R N 0.441 120.926 120.500 -0.024 0.000 2.426 11 R HA 0.358 4.699 4.340 0.001 0.000 0.263 11 R C 1.533 177.821 176.300 -0.020 0.000 0.961 11 R CA 0.447 56.526 56.100 -0.034 0.000 1.086 11 R CB -0.502 29.777 30.300 -0.035 0.000 1.186 11 R HN 0.714 nan 8.270 nan 0.000 0.537 12 A N 0.177 122.996 122.820 -0.003 0.000 2.168 12 A HA 0.020 4.341 4.320 0.001 0.000 0.215 12 A C 2.155 179.758 177.584 0.032 0.000 1.152 12 A CA 1.128 53.175 52.037 0.017 0.000 0.716 12 A CB -0.085 18.932 19.000 0.028 0.000 0.794 12 A HN 0.306 nan 8.150 nan 0.000 0.465 13 A N 0.856 123.683 122.820 0.012 0.000 1.986 13 A HA -0.148 4.173 4.320 0.001 0.000 0.220 13 A C 2.080 179.639 177.584 -0.042 0.000 1.171 13 A CA 1.737 53.774 52.037 -0.001 0.000 0.640 13 A CB -0.705 18.237 19.000 -0.096 0.000 0.811 13 A HN 1.091 nan 8.150 nan 0.000 0.451 14 I N -3.071 117.468 120.570 -0.050 0.000 2.400 14 I HA 0.155 4.326 4.170 0.001 0.000 0.248 14 I C 2.321 178.436 176.117 -0.003 0.000 1.109 14 I CA 1.365 62.634 61.300 -0.051 0.000 1.425 14 I CB -0.489 37.481 38.000 -0.051 0.000 1.094 14 I HN 0.111 nan 8.210 nan 0.000 0.425 15 A N 1.306 124.134 122.820 0.014 0.000 2.024 15 A HA -0.015 4.306 4.320 0.001 0.000 0.220 15 A C 2.500 180.123 177.584 0.065 0.000 1.164 15 A CA 1.850 53.907 52.037 0.033 0.000 0.643 15 A CB -1.082 17.934 19.000 0.026 0.000 0.806 15 A HN 0.657 nan 8.150 nan 0.000 0.451 16 A N -1.191 121.687 122.820 0.095 0.000 1.832 16 A HA -0.117 4.203 4.320 0.001 0.000 0.214 16 A C 2.387 180.109 177.584 0.230 0.000 1.200 16 A CA 2.278 54.424 52.037 0.182 0.000 0.610 16 A CB -1.424 17.746 19.000 0.283 0.000 0.842 16 A HN 0.523 nan 8.150 nan 0.000 0.444 17 T N -0.558 114.100 114.554 0.173 0.000 3.025 17 T HA 0.068 4.418 4.350 0.001 0.000 0.270 17 T C 1.683 176.451 174.700 0.114 0.000 1.126 17 T CA 1.625 63.814 62.100 0.148 0.000 1.105 17 T CB -0.539 68.250 68.868 -0.130 0.000 0.884 17 T HN 0.524 nan 8.240 nan 0.000 0.522 18 A N 1.065 123.938 122.820 0.087 0.000 1.855 18 A HA 0.047 4.368 4.320 0.001 0.000 0.215 18 A C 2.246 179.878 177.584 0.081 0.000 1.191 18 A CA 1.673 53.754 52.037 0.074 0.000 0.613 18 A CB -0.633 18.398 19.000 0.052 0.000 0.829 18 A HN 0.556 nan 8.150 nan 0.000 0.442 19 M N -0.103 119.548 119.600 0.084 0.000 2.132 19 M HA -0.005 4.476 4.480 0.001 0.000 0.263 19 M C 2.364 178.708 176.300 0.072 0.000 1.065 19 M CA 1.431 56.771 55.300 0.068 0.000 1.122 19 M CB -0.531 32.105 32.600 0.059 0.000 1.365 19 M HN 0.418 nan 8.290 nan 0.000 0.411 20 A N -0.919 121.978 122.820 0.129 0.000 1.997 20 A HA -0.202 4.119 4.320 0.001 0.000 0.221 20 A C 2.357 179.967 177.584 0.044 0.000 1.172 20 A CA 2.305 54.422 52.037 0.134 0.000 0.645 20 A CB -0.967 18.266 19.000 0.389 0.000 0.813 20 A HN 0.471 nan 8.150 nan 0.000 0.454 21 S N -0.930 114.791 115.700 0.035 0.000 2.489 21 S HA 0.055 4.526 4.470 0.001 0.000 0.228 21 S C 0.977 175.583 174.600 0.010 0.000 0.995 21 S CA 0.538 58.715 58.200 -0.037 0.000 0.934 21 S CB -0.170 63.087 63.200 0.094 0.000 0.771 21 S HN 0.371 nan 8.310 nan 0.000 0.522 22 L N 1.745 122.986 121.223 0.031 0.000 2.660 22 L HA 0.261 4.602 4.340 0.001 0.000 0.238 22 L C 1.434 178.305 176.870 0.003 0.000 1.161 22 L CA 0.390 55.245 54.840 0.025 0.000 0.937 22 L CB -1.069 41.006 42.059 0.025 0.000 1.122 22 L HN 0.299 nan 8.230 nan 0.000 0.435 23 L N -0.832 120.382 121.223 -0.015 0.000 2.079 23 L HA -0.180 4.161 4.340 0.001 0.000 0.210 23 L C 1.896 178.761 176.870 -0.008 0.000 1.081 23 L CA 1.191 56.016 54.840 -0.025 0.000 0.752 23 L CB 0.022 42.050 42.059 -0.051 0.000 0.896 23 L HN 0.243 nan 8.230 nan 0.000 0.433 24 L N 0.150 121.373 121.223 -0.001 0.000 2.749 24 L HA -0.105 4.235 4.340 0.001 0.000 0.245 24 L C 1.572 178.459 176.870 0.028 0.000 1.156 24 L CA 0.532 55.394 54.840 0.036 0.000 0.890 24 L CB -0.275 41.845 42.059 0.103 0.000 1.036 24 L HN 0.358 nan 8.230 nan 0.000 0.441 25 L N -0.240 120.991 121.223 0.013 0.000 2.162 25 L HA -0.022 4.319 4.340 0.001 0.000 0.205 25 L C 2.125 179.008 176.870 0.021 0.000 1.086 25 L CA 1.637 56.478 54.840 0.001 0.000 0.778 25 L CB -0.364 41.688 42.059 -0.011 0.000 0.928 25 L HN 0.437 nan 8.230 nan 0.000 0.446 26 I N -3.527 117.061 120.570 0.032 0.000 2.928 26 I HA -0.052 4.119 4.170 0.001 0.000 0.266 26 I C 2.174 178.354 176.117 0.105 0.000 1.234 26 I CA 1.015 62.363 61.300 0.079 0.000 1.483 26 I CB -0.527 37.507 38.000 0.055 0.000 1.097 26 I HN 0.083 nan 8.210 nan 0.000 0.455 27 K N 0.918 121.356 120.400 0.063 0.000 2.305 27 K HA 0.051 4.372 4.320 0.001 0.000 0.199 27 K C 1.978 178.603 176.600 0.041 0.000 1.047 27 K CA 0.517 56.840 56.287 0.061 0.000 0.976 27 K CB 0.132 32.665 32.500 0.056 0.000 0.765 27 K HN 0.378 nan 8.250 nan 0.000 0.474 28 I N 0.636 121.203 120.570 -0.005 0.000 2.761 28 I HA -0.176 3.995 4.170 0.001 0.000 0.261 28 I C 1.392 177.397 176.117 -0.187 0.000 1.198 28 I CA 0.952 62.157 61.300 -0.159 0.000 1.482 28 I CB -0.197 37.674 38.000 -0.214 0.000 1.100 28 I HN 0.064 nan 8.210 nan 0.000 0.445 29 F N 1.146 121.034 119.950 -0.104 0.000 2.530 29 F HA 0.224 4.752 4.527 0.002 0.000 0.292 29 F C 2.194 177.942 175.800 -0.087 0.000 1.109 29 F CA 0.695 58.706 58.000 0.018 0.000 1.450 29 F CB 0.015 39.013 39.000 -0.003 0.000 1.114 29 F HN -0.006 nan 8.300 nan 0.000 0.560 30 A N 0.193 123.030 122.820 0.028 0.000 2.265 30 A HA 0.033 4.354 4.320 0.001 0.000 0.213 30 A C 0.260 177.745 177.584 -0.165 0.000 1.255 30 A CA -0.248 51.731 52.037 -0.097 0.000 0.862 30 A CB -1.798 17.235 19.000 0.055 0.000 0.852 30 A HN 0.590 nan 8.150 nan 0.000 0.484 31 W N -2.045 118.912 121.300 -0.571 0.000 2.332 31 W HA 0.597 5.258 4.660 0.001 0.000 0.351 31 W C -0.941 175.139 176.519 -0.732 0.000 1.195 31 W CA -1.371 55.718 57.345 -0.427 0.000 1.334 31 W CB 0.529 29.826 29.460 -0.271 0.000 1.206 31 W HN 0.092 nan 8.180 nan 0.000 0.637 32 W N 4.480 125.261 121.300 -0.866 0.000 3.259 32 W HA 0.238 4.899 4.660 0.002 0.000 0.331 32 W C -0.285 175.793 176.519 -0.734 0.000 1.144 32 W CA -0.877 55.824 57.345 -1.075 0.000 1.227 32 W CB 1.510 30.622 29.460 -0.580 0.000 1.371 32 W HN 0.632 nan 8.180 nan 0.000 0.491 33 Y N 0.731 120.804 120.300 -0.377 0.000 2.576 33 Y HA 0.041 4.592 4.550 0.001 0.000 0.282 33 Y C 1.905 177.733 175.900 -0.121 0.000 1.139 33 Y CA 1.178 59.194 58.100 -0.140 0.000 1.265 33 Y CB 0.278 38.735 38.460 -0.004 0.000 1.376 33 Y HN 0.218 nan 8.280 nan 0.000 0.511 34 T N 0.767 115.138 114.554 -0.305 0.000 3.055 34 T HA 0.073 4.424 4.350 0.001 0.000 0.265 34 T C 1.653 175.982 174.700 -0.617 0.000 1.111 34 T CA 0.871 62.680 62.100 -0.485 0.000 1.118 34 T CB -0.492 68.242 68.868 -0.224 0.000 0.909 34 T HN 0.563 nan 8.240 nan 0.000 0.501 35 G N 1.305 109.628 108.800 -0.796 0.000 2.699 35 G HA2 0.075 4.036 3.960 0.001 0.000 0.214 35 G HA3 0.075 4.036 3.960 0.001 0.000 0.214 35 G C 0.422 175.065 174.900 -0.429 0.000 1.350 35 G CA 0.002 44.615 45.100 -0.811 0.000 0.873 35 G HN 0.439 nan 8.290 nan 0.000 0.570 36 S N -0.586 114.950 115.700 -0.274 0.000 2.472 36 S HA 0.397 4.868 4.470 0.001 0.000 0.303 36 S C 0.346 174.857 174.600 -0.149 0.000 1.099 36 S CA -0.558 57.533 58.200 -0.182 0.000 1.077 36 S CB 1.946 65.082 63.200 -0.106 0.000 1.031 36 S HN 0.680 nan 8.310 nan 0.000 0.487 37 V N 1.497 121.322 119.914 -0.148 0.000 3.099 37 V HA 0.319 4.439 4.120 0.001 0.000 0.387 37 V C 0.384 176.480 176.094 0.004 0.000 1.358 37 V CA -0.376 61.866 62.300 -0.097 0.000 1.528 37 V CB -1.418 30.326 31.823 -0.132 0.000 1.342 37 V HN 0.581 nan 8.190 nan 0.000 0.513 38 S N 1.323 117.034 115.700 0.018 0.000 2.681 38 S HA 0.804 5.275 4.470 0.001 0.000 0.270 38 S C -0.293 174.356 174.600 0.082 0.000 1.209 38 S CA -0.319 57.906 58.200 0.041 0.000 0.988 38 S CB 1.632 64.850 63.200 0.030 0.000 1.006 38 S HN 0.438 nan 8.310 nan 0.000 0.558 39 I N 1.462 122.077 120.570 0.075 0.000 2.478 39 I HA 0.549 4.720 4.170 0.001 0.000 0.287 39 I C -1.273 174.892 176.117 0.080 0.000 1.042 39 I CA -0.071 61.283 61.300 0.090 0.000 1.067 39 I CB 1.599 39.647 38.000 0.080 0.000 1.233 39 I HN 0.309 nan 8.210 nan 0.000 0.431 40 L N 4.735 126.017 121.223 0.098 0.000 2.545 40 L HA 0.672 5.013 4.340 0.001 0.000 0.258 40 L C 0.174 177.106 176.870 0.104 0.000 0.942 40 L CA -0.093 54.801 54.840 0.089 0.000 0.855 40 L CB 2.314 44.422 42.059 0.083 0.000 1.374 40 L HN 0.601 nan 8.230 nan 0.000 0.411 41 A N 2.830 125.702 122.820 0.086 0.000 2.307 41 A HA 0.510 4.831 4.320 0.001 0.000 0.218 41 A C 1.363 178.990 177.584 0.072 0.000 1.228 41 A CA 0.607 52.690 52.037 0.077 0.000 0.857 41 A CB -0.297 18.740 19.000 0.062 0.000 0.897 41 A HN 0.846 nan 8.150 nan 0.000 0.495 42 A N -0.014 122.857 122.820 0.084 0.000 2.258 42 A HA 0.255 4.576 4.320 0.001 0.000 0.206 42 A C 1.702 179.331 177.584 0.074 0.000 1.222 42 A CA 0.991 53.077 52.037 0.082 0.000 0.822 42 A CB -0.815 18.239 19.000 0.090 0.000 0.804 42 A HN 0.979 nan 8.150 nan 0.000 0.483 43 L N -3.724 117.541 121.223 0.069 0.000 2.354 43 L HA 0.146 4.487 4.340 0.001 0.000 0.212 43 L C 1.696 178.531 176.870 -0.060 0.000 1.091 43 L CA 1.096 55.945 54.840 0.015 0.000 0.828 43 L CB -0.510 41.596 42.059 0.079 0.000 0.973 43 L HN -0.037 nan 8.230 nan 0.000 0.461 44 V N 0.582 120.482 119.914 -0.023 0.000 2.488 44 V HA -0.182 3.939 4.120 0.001 0.000 0.246 44 V C 2.398 178.478 176.094 -0.022 0.000 1.046 44 V CA 1.679 63.956 62.300 -0.039 0.000 1.053 44 V CB -0.849 30.959 31.823 -0.025 0.000 0.679 44 V HN 0.523 nan 8.190 nan 0.000 0.458 45 D N 1.528 121.935 120.400 0.012 0.000 2.133 45 D HA -0.217 4.424 4.640 0.001 0.000 0.192 45 D C 2.271 178.607 176.300 0.060 0.000 1.001 45 D CA 2.181 56.208 54.000 0.044 0.000 0.844 45 D CB -0.120 40.729 40.800 0.081 0.000 0.944 45 D HN 0.556 nan 8.370 nan 0.000 0.447 46 S N -1.107 114.622 115.700 0.048 0.000 2.501 46 S HA -0.011 4.460 4.470 0.001 0.000 0.220 46 S C 1.918 176.518 174.600 0.001 0.000 0.997 46 S CA 0.178 58.414 58.200 0.061 0.000 0.919 46 S CB -0.180 63.056 63.200 0.060 0.000 0.778 46 S HN 0.279 nan 8.310 nan 0.000 0.523 47 L N 1.849 123.041 121.223 -0.052 0.000 2.109 47 L HA 0.163 4.504 4.340 0.001 0.000 0.207 47 L C 2.307 179.149 176.870 -0.046 0.000 1.086 47 L CA 1.212 56.005 54.840 -0.079 0.000 0.760 47 L CB -0.654 41.334 42.059 -0.119 0.000 0.910 47 L HN 0.196 nan 8.230 nan 0.000 0.437 48 V N 0.047 119.941 119.914 -0.035 0.000 2.237 48 V HA -0.307 3.814 4.120 0.001 0.000 0.245 48 V C 2.274 178.349 176.094 -0.031 0.000 1.046 48 V CA 2.068 64.346 62.300 -0.037 0.000 1.007 48 V CB -0.818 30.974 31.823 -0.051 0.000 0.638 48 V HN 0.416 nan 8.190 nan 0.000 0.445 49 D N -0.272 120.128 120.400 -0.001 0.000 2.133 49 D HA -0.209 4.432 4.640 0.001 0.000 0.195 49 D C 1.953 178.302 176.300 0.080 0.000 0.997 49 D CA 1.500 55.533 54.000 0.056 0.000 0.840 49 D CB -0.329 40.605 40.800 0.223 0.000 0.947 49 D HN 0.453 nan 8.370 nan 0.000 0.452 50 I N 0.239 120.838 120.570 0.049 0.000 2.226 50 I HA -0.189 3.981 4.170 0.001 0.000 0.245 50 I C 2.129 178.253 176.117 0.012 0.000 1.100 50 I CA 1.616 62.934 61.300 0.031 0.000 1.374 50 I CB -0.151 37.847 38.000 -0.003 0.000 1.057 50 I HN 0.044 nan 8.210 nan 0.000 0.413 51 G N -0.234 108.561 108.800 -0.008 0.000 2.404 51 G HA2 -0.192 3.769 3.960 0.001 0.000 0.214 51 G HA3 -0.192 3.769 3.960 0.001 0.000 0.214 51 G C 1.751 176.636 174.900 -0.025 0.000 1.189 51 G CA 0.660 45.749 45.100 -0.018 0.000 0.789 51 G HN 0.537 nan 8.290 nan 0.000 0.533 52 A N 1.006 123.804 122.820 -0.037 0.000 1.859 52 A HA -0.096 4.224 4.320 0.001 0.000 0.217 52 A C 2.678 180.237 177.584 -0.042 0.000 1.198 52 A CA 2.604 54.599 52.037 -0.071 0.000 0.629 52 A CB -0.940 17.986 19.000 -0.123 0.000 0.830 52 A HN 0.318 nan 8.150 nan 0.000 0.446 53 S N -0.857 114.855 115.700 0.019 0.000 2.423 53 S HA -0.072 4.399 4.470 0.001 0.000 0.231 53 S C 1.778 176.404 174.600 0.043 0.000 1.014 53 S CA 1.153 59.397 58.200 0.073 0.000 0.965 53 S CB -0.329 62.984 63.200 0.189 0.000 0.785 53 S HN 0.465 nan 8.310 nan 0.000 0.495 54 L N 1.999 123.236 121.223 0.023 0.000 2.056 54 L HA -0.067 4.274 4.340 0.001 0.000 0.207 54 L C 2.167 179.034 176.870 -0.005 0.000 1.078 54 L CA 1.844 56.690 54.840 0.011 0.000 0.749 54 L CB -1.401 40.660 42.059 0.003 0.000 0.901 54 L HN 0.204 nan 8.230 nan 0.000 0.433 55 T N -0.347 114.193 114.554 -0.023 0.000 2.684 55 T HA -0.210 4.141 4.350 0.001 0.000 0.267 55 T C 1.781 176.459 174.700 -0.036 0.000 1.036 55 T CA 1.593 63.668 62.100 -0.042 0.000 1.148 55 T CB -0.589 68.236 68.868 -0.072 0.000 0.863 55 T HN 0.347 nan 8.240 nan 0.000 0.436 56 N N 1.221 119.902 118.700 -0.031 0.000 2.137 56 N HA -0.098 4.642 4.740 0.001 0.000 0.190 56 N C 1.712 177.224 175.510 0.003 0.000 1.017 56 N CA 0.817 53.856 53.050 -0.018 0.000 0.859 56 N CB -0.544 37.942 38.487 -0.003 0.000 1.002 56 N HN 0.308 nan 8.380 nan 0.000 0.428 57 L N 0.278 121.508 121.223 0.013 0.000 2.056 57 L HA 0.038 4.379 4.340 0.001 0.000 0.207 57 L C 1.972 178.851 176.870 0.016 0.000 1.078 57 L CA 1.379 56.231 54.840 0.020 0.000 0.749 57 L CB -0.708 41.365 42.059 0.024 0.000 0.901 57 L HN 0.196 nan 8.230 nan 0.000 0.433 58 L N -1.464 119.763 121.223 0.006 0.000 2.046 58 L HA -0.188 4.153 4.340 0.001 0.000 0.208 58 L C 2.398 179.283 176.870 0.025 0.000 1.077 58 L CA 1.072 55.917 54.840 0.008 0.000 0.747 58 L CB -0.594 41.458 42.059 -0.012 0.000 0.896 58 L HN 0.125 nan 8.230 nan 0.000 0.432 59 V N -0.525 119.395 119.914 0.009 0.000 2.453 59 V HA -0.179 3.942 4.120 0.001 0.000 0.247 59 V C 2.425 178.560 176.094 0.069 0.000 1.048 59 V CA 1.474 63.790 62.300 0.027 0.000 1.049 59 V CB -0.066 31.743 31.823 -0.023 0.000 0.672 59 V HN 0.450 nan 8.190 nan 0.000 0.457 60 V N -0.982 118.954 119.914 0.038 0.000 2.626 60 V HA -0.168 3.953 4.120 0.001 0.000 0.252 60 V C 2.354 178.466 176.094 0.031 0.000 1.067 60 V CA 1.936 64.255 62.300 0.033 0.000 1.081 60 V CB -0.861 30.972 31.823 0.017 0.000 0.686 60 V HN 0.391 nan 8.190 nan 0.000 0.468 61 R N -1.310 119.212 120.500 0.036 0.000 2.090 61 R HA -0.007 4.334 4.340 0.001 0.000 0.228 61 R C 2.222 178.529 176.300 0.011 0.000 1.110 61 R CA 1.695 57.806 56.100 0.019 0.000 0.973 61 R CB -0.575 29.737 30.300 0.020 0.000 0.869 61 R HN 0.697 nan 8.270 nan 0.000 0.440 62 Y N 0.468 120.719 120.300 -0.081 0.000 2.097 62 Y HA -0.320 4.231 4.550 0.002 0.000 0.282 62 Y C 2.643 178.468 175.900 -0.125 0.000 1.152 62 Y CA 2.097 60.118 58.100 -0.131 0.000 1.136 62 Y CB -0.503 37.895 38.460 -0.103 0.000 0.975 62 Y HN 0.120 nan 8.280 nan 0.000 0.498 63 S N -0.100 115.637 115.700 0.062 0.000 2.399 63 S HA -0.227 4.244 4.470 0.001 0.000 0.235 63 S C 1.777 176.353 174.600 -0.039 0.000 1.063 63 S CA 1.874 60.092 58.200 0.030 0.000 1.070 63 S CB -0.593 62.640 63.200 0.055 0.000 0.904 63 S HN 0.402 nan 8.310 nan 0.000 0.456 64 L N 1.136 122.318 121.223 -0.069 0.000 2.492 64 L HA 0.344 4.685 4.340 0.001 0.000 0.223 64 L C 1.252 178.063 176.870 -0.098 0.000 1.132 64 L CA 0.821 55.625 54.840 -0.061 0.000 0.850 64 L CB -1.527 40.507 42.059 -0.042 0.000 0.966 64 L HN 0.476 nan 8.230 nan 0.000 0.454 65 Q N 0.706 120.376 119.800 -0.217 0.000 2.315 65 Q HA 0.029 4.370 4.340 0.001 0.000 0.289 65 Q C -1.841 174.108 176.000 -0.084 0.000 1.044 65 Q CA -1.131 54.517 55.803 -0.259 0.000 0.920 65 Q CB 0.358 28.724 28.738 -0.621 0.000 1.214 65 Q HN 0.133 nan 8.270 nan 0.000 0.392 66 P HA 0.029 nan 4.420 nan 0.000 0.286 66 P C -1.338 176.031 177.300 0.115 0.000 1.293 66 P CA -0.426 62.696 63.100 0.037 0.000 0.770 66 P CB 0.362 32.065 31.700 0.005 0.000 1.206 67 A N 0.753 123.621 122.820 0.081 0.000 2.524 67 A HA 0.018 4.339 4.320 0.001 0.000 0.271 67 A C 0.484 178.127 177.584 0.098 0.000 1.097 67 A CA 0.374 52.454 52.037 0.071 0.000 0.791 67 A CB -1.421 17.582 19.000 0.005 0.000 1.028 67 A HN 0.437 nan 8.150 nan 0.000 0.518 68 D N 1.077 121.599 120.400 0.202 0.000 2.352 68 D HA -0.022 4.618 4.640 0.001 0.000 0.238 68 D C 1.220 177.575 176.300 0.091 0.000 1.286 68 D CA -0.067 54.065 54.000 0.220 0.000 0.923 68 D CB 0.499 41.566 40.800 0.445 0.000 1.146 68 D HN 0.612 nan 8.370 nan 0.000 0.471 69 D N -0.395 120.048 120.400 0.071 0.000 2.103 69 D HA -0.143 4.498 4.640 0.001 0.000 0.199 69 D C 0.489 176.774 176.300 -0.024 0.000 0.978 69 D CA 0.802 54.811 54.000 0.015 0.000 0.829 69 D CB 0.044 40.851 40.800 0.012 0.000 0.981 69 D HN 0.473 nan 8.370 nan 0.000 0.464 70 N N -0.991 117.679 118.700 -0.050 0.000 2.279 70 N HA 0.037 4.778 4.740 0.001 0.000 0.226 70 N C -0.769 174.476 175.510 -0.443 0.000 1.126 70 N CA -0.062 52.874 53.050 -0.190 0.000 0.846 70 N CB -0.215 38.157 38.487 -0.192 0.000 1.050 70 N HN 0.140 nan 8.380 nan 0.000 0.502 71 H N -0.840 118.201 119.070 -0.050 0.000 2.439 71 H HA 0.234 4.791 4.556 0.001 0.000 0.230 71 H C 0.376 175.624 175.328 -0.133 0.000 1.420 71 H CA -0.550 55.409 56.048 -0.148 0.000 1.305 71 H CB 0.466 29.931 29.762 -0.495 0.000 1.667 71 H HN 0.258 nan 8.280 nan 0.000 0.515 72 S N -0.602 115.083 115.700 -0.025 0.000 2.584 72 S HA -0.063 4.407 4.470 0.001 0.000 0.240 72 S C 0.584 174.964 174.600 -0.366 0.000 0.975 72 S CA 0.552 58.652 58.200 -0.167 0.000 0.949 72 S CB -0.313 62.752 63.200 -0.225 0.000 0.761 72 S HN 0.214 nan 8.310 nan 0.000 0.536 73 F N 1.464 121.389 119.950 -0.043 0.000 2.616 73 F HA 0.669 5.197 4.527 0.002 0.000 0.278 73 F C 1.825 177.663 175.800 0.063 0.000 1.125 73 F CA -0.401 57.589 58.000 -0.017 0.000 1.056 73 F CB -0.697 38.147 39.000 -0.260 0.000 1.992 73 F HN 0.145 nan 8.300 nan 0.000 0.571 74 G N -1.263 107.748 108.800 0.352 0.000 2.583 74 G HA2 0.132 4.093 3.960 0.001 0.000 0.275 74 G HA3 0.132 4.093 3.960 0.001 0.000 0.275 74 G C -0.733 174.125 174.900 -0.071 0.000 1.342 74 G CA -0.134 45.083 45.100 0.194 0.000 1.030 74 G HN 0.667 nan 8.290 nan 0.000 0.520 75 H N -1.177 117.880 119.070 -0.023 0.000 2.528 75 H HA 0.255 4.811 4.556 0.001 0.000 0.282 75 H C 2.110 177.423 175.328 -0.024 0.000 1.097 75 H CA 0.292 56.263 56.048 -0.129 0.000 1.121 75 H CB 0.826 30.329 29.762 -0.430 0.000 1.590 75 H HN 0.522 nan 8.280 nan 0.000 0.553 76 G N 0.788 109.657 108.800 0.114 0.000 2.432 76 G HA2 -0.217 3.744 3.960 0.001 0.000 0.219 76 G HA3 -0.217 3.744 3.960 0.001 0.000 0.219 76 G C 1.689 176.637 174.900 0.080 0.000 1.135 76 G CA 0.326 45.485 45.100 0.098 0.000 0.767 76 G HN 0.163 nan 8.290 nan 0.000 0.550 77 K N 1.013 121.458 120.400 0.074 0.000 2.211 77 K HA -0.017 4.303 4.320 0.001 0.000 0.204 77 K C 2.796 179.425 176.600 0.048 0.000 1.047 77 K CA 1.002 57.316 56.287 0.044 0.000 0.935 77 K CB -0.631 31.883 32.500 0.023 0.000 0.728 77 K HN 0.279 nan 8.250 nan 0.000 0.452 78 A N 1.519 124.395 122.820 0.093 0.000 2.042 78 A HA -0.250 4.071 4.320 0.001 0.000 0.222 78 A C 2.076 179.688 177.584 0.047 0.000 1.167 78 A CA 1.749 53.846 52.037 0.099 0.000 0.649 78 A CB -0.362 18.779 19.000 0.234 0.000 0.809 78 A HN 0.423 nan 8.150 nan 0.000 0.457 79 E N -0.202 120.022 120.200 0.040 0.000 2.017 79 E HA -0.133 4.218 4.350 0.001 0.000 0.193 79 E C 2.352 178.948 176.600 -0.008 0.000 0.997 79 E CA 1.500 57.908 56.400 0.013 0.000 0.804 79 E CB -0.178 29.528 29.700 0.011 0.000 0.757 79 E HN 0.665 nan 8.360 nan 0.000 0.448 80 S N 1.060 116.754 115.700 -0.010 0.000 2.400 80 S HA -0.159 4.311 4.470 0.001 0.000 0.232 80 S C 1.867 176.447 174.600 -0.035 0.000 1.025 80 S CA 0.628 58.812 58.200 -0.027 0.000 0.993 80 S CB -0.164 63.017 63.200 -0.032 0.000 0.808 80 S HN 0.085 nan 8.310 nan 0.000 0.478 81 L N 1.832 123.038 121.223 -0.028 0.000 2.005 81 L HA 0.065 4.406 4.340 0.001 0.000 0.207 81 L C 2.598 179.434 176.870 -0.057 0.000 1.072 81 L CA 1.751 56.569 54.840 -0.038 0.000 0.744 81 L CB -1.440 40.603 42.059 -0.027 0.000 0.895 81 L HN 0.290 nan 8.230 nan 0.000 0.433 82 A N -0.853 121.935 122.820 -0.054 0.000 1.877 82 A HA -0.165 4.156 4.320 0.001 0.000 0.216 82 A C 2.457 179.992 177.584 -0.082 0.000 1.186 82 A CA 1.961 53.952 52.037 -0.078 0.000 0.620 82 A CB -1.095 17.870 19.000 -0.058 0.000 0.822 82 A HN 0.478 nan 8.150 nan 0.000 0.443 83 A N -0.499 122.288 122.820 -0.056 0.000 1.892 83 A HA -0.128 4.193 4.320 0.001 0.000 0.218 83 A C 2.161 179.711 177.584 -0.056 0.000 1.188 83 A CA 1.935 53.942 52.037 -0.050 0.000 0.631 83 A CB -0.717 18.261 19.000 -0.037 0.000 0.822 83 A HN 0.686 nan 8.150 nan 0.000 0.447 84 L N -0.326 120.864 121.223 -0.054 0.000 2.017 84 L HA -0.087 4.254 4.340 0.001 0.000 0.208 84 L C 2.758 179.595 176.870 -0.056 0.000 1.073 84 L CA 2.298 57.110 54.840 -0.047 0.000 0.745 84 L CB -0.899 41.134 42.059 -0.043 0.000 0.894 84 L HN 0.369 nan 8.230 nan 0.000 0.432 85 A N -1.260 121.502 122.820 -0.098 0.000 1.908 85 A HA -0.264 4.056 4.320 0.001 0.000 0.218 85 A C 2.175 179.605 177.584 -0.256 0.000 1.181 85 A CA 1.892 53.826 52.037 -0.171 0.000 0.627 85 A CB -0.588 18.276 19.000 -0.227 0.000 0.818 85 A HN 0.668 nan 8.150 nan 0.000 0.445 86 Q N -0.728 118.944 119.800 -0.213 0.000 2.050 86 Q HA -0.159 4.182 4.340 0.001 0.000 0.202 86 Q C 2.478 178.446 176.000 -0.053 0.000 0.980 86 Q CA 1.652 57.345 55.803 -0.183 0.000 0.840 86 Q CB -0.381 28.282 28.738 -0.124 0.000 0.898 86 Q HN 0.700 nan 8.270 nan 0.000 0.424 87 S N 0.343 116.024 115.700 -0.031 0.000 2.387 87 S HA -0.190 4.281 4.470 0.001 0.000 0.230 87 S C 1.960 176.591 174.600 0.052 0.000 1.035 87 S CA 1.194 59.397 58.200 0.004 0.000 1.014 87 S CB -0.060 63.134 63.200 -0.010 0.000 0.836 87 S HN 0.264 nan 8.310 nan 0.000 0.466 88 M N -0.482 119.175 119.600 0.095 0.000 2.077 88 M HA 0.017 4.498 4.480 0.001 0.000 0.261 88 M C 1.996 178.443 176.300 0.245 0.000 1.070 88 M CA 1.688 57.087 55.300 0.165 0.000 1.125 88 M CB -0.636 32.092 32.600 0.214 0.000 1.339 88 M HN 0.383 nan 8.290 nan 0.000 0.409 89 F N 0.762 120.683 119.950 -0.048 0.000 2.069 89 F HA -0.276 4.252 4.527 0.002 0.000 0.298 89 F C 2.308 178.078 175.800 -0.051 0.000 1.113 89 F CA 1.016 58.978 58.000 -0.064 0.000 1.214 89 F CB -0.427 38.514 39.000 -0.098 0.000 0.978 89 F HN 0.057 nan 8.300 nan 0.000 0.474 90 I N -0.926 119.743 120.570 0.165 0.000 2.264 90 I HA -0.340 3.831 4.170 0.001 0.000 0.248 90 I C 2.539 178.705 176.117 0.081 0.000 1.111 90 I CA 1.227 62.587 61.300 0.099 0.000 1.382 90 I CB -0.560 37.483 38.000 0.072 0.000 1.060 90 I HN 0.072 nan 8.210 nan 0.000 0.418 91 S N 0.340 116.082 115.700 0.070 0.000 2.383 91 S HA -0.072 4.399 4.470 0.001 0.000 0.227 91 S C 2.047 176.682 174.600 0.058 0.000 1.026 91 S CA 1.324 59.554 58.200 0.049 0.000 0.981 91 S CB -0.378 62.843 63.200 0.034 0.000 0.818 91 S HN 0.610 nan 8.310 nan 0.000 0.472 92 G N 0.140 108.968 108.800 0.048 0.000 2.421 92 G HA2 -0.082 3.879 3.960 0.001 0.000 0.217 92 G HA3 -0.082 3.879 3.960 0.001 0.000 0.217 92 G C 1.564 176.499 174.900 0.058 0.000 1.143 92 G CA 0.887 46.001 45.100 0.024 0.000 0.784 92 G HN 0.524 nan 8.290 nan 0.000 0.541 93 S N 0.880 116.611 115.700 0.052 0.000 2.383 93 S HA 0.059 4.529 4.470 0.001 0.000 0.227 93 S C 2.696 177.420 174.600 0.207 0.000 1.026 93 S CA 1.026 59.280 58.200 0.090 0.000 0.981 93 S CB -0.169 63.074 63.200 0.071 0.000 0.818 93 S HN 0.537 nan 8.310 nan 0.000 0.472 94 A N 0.967 123.883 122.820 0.160 0.000 1.970 94 A HA 0.171 4.492 4.320 0.001 0.000 0.216 94 A C 2.057 179.759 177.584 0.196 0.000 1.170 94 A CA 0.710 52.847 52.037 0.167 0.000 0.645 94 A CB -0.476 18.589 19.000 0.110 0.000 0.816 94 A HN 0.467 nan 8.150 nan 0.000 0.447 95 L N -1.848 119.484 121.223 0.181 0.000 2.109 95 L HA -0.005 4.336 4.340 0.001 0.000 0.207 95 L C 2.253 179.259 176.870 0.225 0.000 1.086 95 L CA 1.610 56.572 54.840 0.203 0.000 0.760 95 L CB -0.306 41.840 42.059 0.144 0.000 0.910 95 L HN 0.410 nan 8.230 nan 0.000 0.437 96 F N -0.174 119.819 119.950 0.072 0.000 2.202 96 F HA -0.242 4.286 4.527 0.001 0.000 0.301 96 F C 1.868 177.701 175.800 0.056 0.000 1.082 96 F CA 1.746 59.775 58.000 0.047 0.000 1.313 96 F CB 0.055 39.069 39.000 0.024 0.000 1.024 96 F HN 0.116 nan 8.300 nan 0.000 0.495 97 L N -1.250 120.089 121.223 0.194 0.000 2.307 97 L HA 0.025 4.366 4.340 0.001 0.000 0.211 97 L C 1.889 178.796 176.870 0.062 0.000 1.099 97 L CA 0.842 55.745 54.840 0.105 0.000 0.816 97 L CB -0.663 41.524 42.059 0.213 0.000 0.952 97 L HN 0.235 nan 8.230 nan 0.000 0.455 98 F N -1.060 118.880 119.950 -0.018 0.000 2.234 98 F HA -0.031 4.497 4.527 0.002 0.000 0.296 98 F C 1.661 177.414 175.800 -0.078 0.000 1.089 98 F CA 1.086 59.068 58.000 -0.030 0.000 1.343 98 F CB 0.130 39.134 39.000 0.006 0.000 1.040 98 F HN -0.111 nan 8.300 nan 0.000 0.498 99 L N 0.125 121.242 121.223 -0.177 0.000 2.599 99 L HA 0.053 4.394 4.340 0.001 0.000 0.230 99 L C 1.552 178.219 176.870 -0.338 0.000 1.141 99 L CA 0.964 55.631 54.840 -0.288 0.000 0.877 99 L CB -1.670 40.321 42.059 -0.114 0.000 1.009 99 L HN 0.202 nan 8.230 nan 0.000 0.447 100 T N -1.639 112.690 114.554 -0.374 0.000 3.014 100 T HA 0.086 4.437 4.350 0.001 0.000 0.250 100 T C 1.830 176.220 174.700 -0.517 0.000 1.060 100 T CA 0.653 62.505 62.100 -0.413 0.000 1.040 100 T CB 0.472 69.096 68.868 -0.407 0.000 0.971 100 T HN 0.396 nan 8.240 nan 0.000 0.497 101 G N 2.799 111.347 108.800 -0.420 0.000 2.414 101 G HA2 -0.115 3.846 3.960 0.001 0.000 0.215 101 G HA3 -0.115 3.846 3.960 0.001 0.000 0.215 101 G C 1.454 176.109 174.900 -0.408 0.000 1.188 101 G CA 0.884 45.755 45.100 -0.383 0.000 0.783 101 G HN 0.639 nan 8.290 nan 0.000 0.537 102 I N -1.667 118.616 120.570 -0.479 0.000 3.059 102 I HA 0.089 4.260 4.170 0.001 0.000 0.270 102 I C 2.416 178.374 176.117 -0.264 0.000 1.238 102 I CA 0.648 61.740 61.300 -0.347 0.000 1.478 102 I CB -0.207 37.567 38.000 -0.377 0.000 1.097 102 I HN 0.144 nan 8.210 nan 0.000 0.455 103 Q N 2.444 122.060 119.800 -0.307 0.000 1.967 103 Q HA -0.201 4.140 4.340 0.001 0.000 0.202 103 Q C 1.327 177.252 176.000 -0.124 0.000 0.985 103 Q CA 1.734 57.412 55.803 -0.208 0.000 0.839 103 Q CB -0.198 28.415 28.738 -0.210 0.000 0.906 103 Q HN 0.783 nan 8.270 nan 0.000 0.423 104 H N 0.091 119.104 119.070 -0.096 0.000 2.672 104 H HA 0.129 4.686 4.556 0.001 0.000 0.262 104 H C 0.464 175.757 175.328 -0.057 0.000 1.577 104 H CA -0.380 55.626 56.048 -0.069 0.000 1.183 104 H CB -0.380 29.348 29.762 -0.056 0.000 1.546 104 H HN 0.185 nan 8.280 nan 0.000 0.502 105 L N 2.698 123.893 121.223 -0.048 0.000 2.974 105 L HA 0.050 4.391 4.340 0.001 0.000 0.250 105 L C 0.347 177.217 176.870 -0.000 0.000 1.376 105 L CA 0.396 55.230 54.840 -0.011 0.000 1.170 105 L CB -1.495 40.544 42.059 -0.032 0.000 1.577 105 L HN 0.631 nan 8.230 nan 0.000 0.429 106 I N -0.413 120.175 120.570 0.030 0.000 6.679 106 I HA -0.388 3.783 4.170 0.001 0.000 0.126 106 I C 1.218 177.307 176.117 -0.047 0.000 1.811 106 I CA 0.291 61.580 61.300 -0.019 0.000 2.117 106 I CB -1.762 36.184 38.000 -0.090 0.000 3.492 106 I HN 0.364 nan 8.210 nan 0.000 0.193 107 S N 0.264 115.957 115.700 -0.011 0.000 2.371 107 S HA 0.080 4.551 4.470 0.001 0.000 0.219 107 S C -0.039 174.553 174.600 -0.012 0.000 1.040 107 S CA 0.988 59.175 58.200 -0.022 0.000 0.958 107 S CB -0.431 62.755 63.200 -0.023 0.000 0.860 107 S HN 0.521 nan 8.310 nan 0.000 0.487 108 P HA 0.209 nan 4.420 nan 0.000 0.196 108 P C -0.054 177.237 177.300 -0.015 0.000 1.065 108 P CA 0.957 64.054 63.100 -0.005 0.000 0.803 108 P CB -0.146 31.554 31.700 -0.000 0.000 0.673 109 T N -6.121 108.419 114.554 -0.023 0.000 2.733 109 T HA 0.320 4.670 4.350 0.001 0.000 0.312 109 T C -3.091 171.569 174.700 -0.067 0.000 1.590 109 T CA -1.415 60.669 62.100 -0.028 0.000 1.005 109 T CB 0.498 69.349 68.868 -0.028 0.000 1.528 109 T HN -0.219 nan 8.240 nan 0.000 0.496 110 P HA 0.207 nan 4.420 nan 0.000 0.258 110 P C 0.730 177.967 177.300 -0.104 0.000 1.563 110 P CA 0.011 63.056 63.100 -0.092 0.000 1.241 110 P CB -0.154 31.514 31.700 -0.053 0.000 1.811 111 M N -0.185 119.320 119.600 -0.157 0.000 2.394 111 M HA -0.007 4.474 4.480 0.001 0.000 0.266 111 M C 0.527 176.770 176.300 -0.094 0.000 1.098 111 M CA 1.007 56.238 55.300 -0.116 0.000 1.149 111 M CB -0.777 31.748 32.600 -0.125 0.000 1.369 111 M HN 0.060 nan 8.290 nan 0.000 0.450 112 T N 2.224 116.710 114.554 -0.114 0.000 3.121 112 T HA 0.017 4.367 4.350 0.001 0.000 0.256 112 T C 0.482 175.150 174.700 -0.055 0.000 0.942 112 T CA 0.199 62.256 62.100 -0.071 0.000 1.158 112 T CB -0.021 68.808 68.868 -0.065 0.000 0.963 112 T HN 0.186 nan 8.240 nan 0.000 0.660 113 D N 1.800 122.175 120.400 -0.042 0.000 2.455 113 D HA 0.101 4.742 4.640 0.001 0.000 0.228 113 D C -1.631 174.654 176.300 -0.024 0.000 1.070 113 D CA -0.066 53.913 54.000 -0.035 0.000 0.881 113 D CB -0.699 40.081 40.800 -0.033 0.000 1.087 113 D HN 0.351 nan 8.370 nan 0.000 0.498 114 P HA 0.177 nan 4.420 nan 0.000 0.259 114 P C 0.456 177.751 177.300 -0.008 0.000 1.211 114 P CA 0.246 63.340 63.100 -0.010 0.000 0.810 114 P CB 0.367 32.065 31.700 -0.003 0.000 0.815 115 G N 3.431 112.225 108.800 -0.010 0.000 3.197 115 G HA2 0.287 4.247 3.960 0.001 0.000 0.257 115 G HA3 0.287 4.247 3.960 0.001 0.000 0.257 115 G C 0.576 175.475 174.900 -0.002 0.000 0.835 115 G CA -0.472 44.623 45.100 -0.008 0.000 2.001 115 G HN 0.463 nan 8.290 nan 0.000 0.625 116 V N -0.310 119.606 119.914 0.004 0.000 3.751 116 V HA 0.633 4.754 4.120 0.001 0.000 0.279 116 V C 1.377 177.478 176.094 0.012 0.000 1.010 116 V CA -0.321 61.984 62.300 0.009 0.000 1.015 116 V CB -0.052 31.781 31.823 0.017 0.000 1.240 116 V HN 0.347 nan 8.190 nan 0.000 0.438 117 G N -0.621 108.189 108.800 0.016 0.000 2.624 117 G HA2 0.244 4.205 3.960 0.001 0.000 0.292 117 G HA3 0.244 4.205 3.960 0.001 0.000 0.292 117 G C 0.390 175.308 174.900 0.030 0.000 0.777 117 G CA 0.311 45.423 45.100 0.020 0.000 1.883 117 G HN 0.953 nan 8.290 nan 0.000 0.505 118 V N 5.255 125.185 119.914 0.026 0.000 3.592 118 V HA -0.062 4.059 4.120 0.001 0.000 0.272 118 V C 2.312 178.428 176.094 0.037 0.000 1.228 118 V CA 0.621 62.940 62.300 0.032 0.000 1.173 118 V CB -0.645 31.192 31.823 0.024 0.000 0.873 118 V HN 0.787 nan 8.190 nan 0.000 0.476 119 I N -0.425 120.167 120.570 0.038 0.000 2.454 119 I HA -0.103 4.068 4.170 0.001 0.000 0.254 119 I C 2.219 178.367 176.117 0.053 0.000 1.156 119 I CA 2.235 63.560 61.300 0.043 0.000 1.433 119 I CB -1.796 36.230 38.000 0.043 0.000 1.082 119 I HN 0.327 nan 8.210 nan 0.000 0.432 120 V N 1.356 121.305 119.914 0.058 0.000 2.270 120 V HA -0.218 3.903 4.120 0.001 0.000 0.245 120 V C 2.907 179.039 176.094 0.063 0.000 1.043 120 V CA 2.642 64.981 62.300 0.065 0.000 1.014 120 V CB -2.358 29.509 31.823 0.074 0.000 0.645 120 V HN 0.592 nan 8.190 nan 0.000 0.447 121 T N 0.408 114.998 114.554 0.060 0.000 2.962 121 T HA -0.066 4.285 4.350 0.001 0.000 0.270 121 T C 1.827 176.559 174.700 0.053 0.000 1.088 121 T CA 1.672 63.808 62.100 0.060 0.000 1.127 121 T CB -0.887 68.016 68.868 0.059 0.000 0.883 121 T HN 0.762 nan 8.240 nan 0.000 0.493 122 I N -0.733 119.865 120.570 0.048 0.000 2.406 122 I HA 0.100 4.271 4.170 0.001 0.000 0.249 122 I C 2.380 178.523 176.117 0.043 0.000 1.122 122 I CA 0.298 61.624 61.300 0.043 0.000 1.431 122 I CB -0.727 37.294 38.000 0.036 0.000 1.087 122 I HN 0.020 nan 8.210 nan 0.000 0.424 123 V N 2.026 121.968 119.914 0.047 0.000 2.307 123 V HA -0.223 3.898 4.120 0.001 0.000 0.245 123 V C 3.146 179.268 176.094 0.048 0.000 1.045 123 V CA 2.068 64.396 62.300 0.047 0.000 1.024 123 V CB -0.921 30.935 31.823 0.055 0.000 0.651 123 V HN 0.570 nan 8.190 nan 0.000 0.449 124 A N -0.233 122.620 122.820 0.055 0.000 1.884 124 A HA -0.294 4.027 4.320 0.001 0.000 0.219 124 A C 2.209 179.825 177.584 0.054 0.000 1.197 124 A CA 2.504 54.576 52.037 0.059 0.000 0.637 124 A CB -0.808 18.233 19.000 0.069 0.000 0.827 124 A HN 0.458 nan 8.150 nan 0.000 0.450 125 L N -0.289 120.965 121.223 0.052 0.000 1.978 125 L HA -0.240 4.101 4.340 0.001 0.000 0.218 125 L C 2.351 179.245 176.870 0.040 0.000 1.075 125 L CA 2.057 56.926 54.840 0.049 0.000 0.767 125 L CB -0.311 41.777 42.059 0.047 0.000 0.890 125 L HN 0.415 nan 8.230 nan 0.000 0.434 126 I N -0.735 119.856 120.570 0.035 0.000 2.127 126 I HA -0.359 3.812 4.170 0.001 0.000 0.241 126 I C 2.708 178.837 176.117 0.020 0.000 1.075 126 I CA 1.640 62.956 61.300 0.027 0.000 1.334 126 I CB -1.793 36.221 38.000 0.024 0.000 1.040 126 I HN 0.448 nan 8.210 nan 0.000 0.405 127 C N 0.524 119.836 119.300 0.020 0.000 2.401 127 C HA -0.180 4.280 4.460 0.001 0.000 0.276 127 C C 2.957 177.944 174.990 -0.005 0.000 1.233 127 C CA 1.516 60.538 59.018 0.007 0.000 1.753 127 C CB -1.582 26.166 27.740 0.013 0.000 2.029 127 C HN 0.555 nan 8.230 nan 0.000 0.478 128 T N 1.455 116.015 114.554 0.010 0.000 2.812 128 T HA -0.024 4.327 4.350 0.001 0.000 0.264 128 T C 1.783 176.494 174.700 0.020 0.000 1.042 128 T CA 1.048 63.151 62.100 0.005 0.000 1.140 128 T CB -0.202 68.699 68.868 0.056 0.000 0.870 128 T HN 0.358 nan 8.240 nan 0.000 0.445 129 I N 1.194 121.783 120.570 0.033 0.000 2.151 129 I HA -0.182 3.989 4.170 0.001 0.000 0.243 129 I C 2.397 178.538 176.117 0.040 0.000 1.080 129 I CA 1.579 62.903 61.300 0.040 0.000 1.339 129 I CB -0.953 37.068 38.000 0.035 0.000 1.039 129 I HN 0.271 nan 8.210 nan 0.000 0.409 130 I N 0.371 120.956 120.570 0.025 0.000 2.099 130 I HA -0.348 3.823 4.170 0.001 0.000 0.239 130 I C 2.673 178.822 176.117 0.052 0.000 1.066 130 I CA 1.362 62.677 61.300 0.025 0.000 1.324 130 I CB -0.437 37.560 38.000 -0.004 0.000 1.037 130 I HN 0.204 nan 8.210 nan 0.000 0.401 131 L N 0.630 121.865 121.223 0.020 0.000 1.997 131 L HA -0.220 4.121 4.340 0.001 0.000 0.216 131 L C 2.422 179.341 176.870 0.082 0.000 1.074 131 L CA 1.888 56.745 54.840 0.028 0.000 0.763 131 L CB -0.704 41.273 42.059 -0.137 0.000 0.890 131 L HN 0.015 nan 8.230 nan 0.000 0.434 132 V N -0.420 119.526 119.914 0.053 0.000 2.324 132 V HA -0.340 3.780 4.120 0.001 0.000 0.250 132 V C 2.625 178.790 176.094 0.118 0.000 1.060 132 V CA 2.053 64.409 62.300 0.093 0.000 1.042 132 V CB -0.783 31.099 31.823 0.098 0.000 0.650 132 V HN 0.613 nan 8.190 nan 0.000 0.450 133 S N -0.630 115.147 115.700 0.128 0.000 2.368 133 S HA -0.165 4.306 4.470 0.001 0.000 0.224 133 S C 1.759 176.507 174.600 0.246 0.000 1.029 133 S CA 1.653 59.946 58.200 0.155 0.000 0.988 133 S CB -0.429 62.843 63.200 0.119 0.000 0.838 133 S HN 0.595 nan 8.310 nan 0.000 0.462 134 F N 2.615 122.620 119.950 0.092 0.000 2.075 134 F HA -0.139 4.389 4.527 0.001 0.000 0.297 134 F C 2.332 178.258 175.800 0.210 0.000 1.113 134 F CA 1.540 59.631 58.000 0.151 0.000 1.218 134 F CB -0.892 38.155 39.000 0.080 0.000 0.984 134 F HN 0.193 nan 8.300 nan 0.000 0.472 135 Q N -0.287 119.531 119.800 0.030 0.000 2.096 135 Q HA -0.239 4.102 4.340 0.001 0.000 0.204 135 Q C 2.425 178.405 176.000 -0.034 0.000 0.982 135 Q CA 1.751 57.506 55.803 -0.080 0.000 0.850 135 Q CB -0.413 28.340 28.738 0.025 0.000 0.901 135 Q HN 0.409 nan 8.270 nan 0.000 0.422 136 R N -0.319 120.217 120.500 0.060 0.000 2.148 136 R HA -0.174 4.167 4.340 0.001 0.000 0.227 136 R C 1.820 178.172 176.300 0.087 0.000 1.103 136 R CA 1.194 57.337 56.100 0.071 0.000 0.983 136 R CB -0.135 30.228 30.300 0.105 0.000 0.874 136 R HN 0.380 nan 8.270 nan 0.000 0.451 137 W N 0.053 121.319 121.300 -0.056 0.000 2.409 137 W HA -0.106 4.554 4.660 0.001 0.000 0.299 137 W C 1.573 178.020 176.519 -0.119 0.000 1.203 137 W CA 0.824 58.138 57.345 -0.052 0.000 1.298 137 W CB -0.257 29.212 29.460 0.015 0.000 1.127 137 W HN -0.211 nan 8.180 nan 0.000 0.528 138 V N 0.372 120.099 119.914 -0.312 0.000 2.343 138 V HA -0.304 3.817 4.120 0.001 0.000 0.247 138 V C 2.112 177.993 176.094 -0.355 0.000 1.051 138 V CA 1.818 63.821 62.300 -0.494 0.000 1.036 138 V CB -1.272 30.277 31.823 -0.457 0.000 0.654 138 V HN 0.093 nan 8.190 nan 0.000 0.451 139 V N -0.066 119.717 119.914 -0.218 0.000 2.343 139 V HA -0.258 3.863 4.120 0.001 0.000 0.247 139 V C 2.525 178.526 176.094 -0.156 0.000 1.051 139 V CA 2.309 64.522 62.300 -0.145 0.000 1.036 139 V CB -0.770 31.011 31.823 -0.071 0.000 0.654 139 V HN 0.464 nan 8.190 nan 0.000 0.451 140 R N -0.607 119.785 120.500 -0.180 0.000 2.189 140 R HA -0.098 4.242 4.340 0.001 0.000 0.218 140 R C 2.352 178.516 176.300 -0.228 0.000 1.074 140 R CA 1.104 57.110 56.100 -0.157 0.000 0.991 140 R CB 0.027 30.266 30.300 -0.102 0.000 0.883 140 R HN 0.339 nan 8.270 nan 0.000 0.457 141 R N -0.980 119.292 120.500 -0.378 0.000 2.146 141 R HA 0.056 4.397 4.340 0.001 0.000 0.206 141 R C -0.129 176.006 176.300 -0.274 0.000 1.049 141 R CA 1.106 56.956 56.100 -0.417 0.000 1.029 141 R CB 0.667 30.490 30.300 -0.794 0.000 0.949 141 R HN 0.018 nan 8.270 nan 0.000 0.471 142 T N -0.380 114.022 114.554 -0.254 0.000 2.949 142 T HA 0.136 4.487 4.350 0.001 0.000 0.300 142 T C -0.095 174.527 174.700 -0.130 0.000 0.988 142 T CA -0.728 61.272 62.100 -0.167 0.000 0.993 142 T CB 1.444 70.216 68.868 -0.161 0.000 0.984 142 T HN 0.020 nan 8.240 nan 0.000 0.442 143 Q N 2.166 121.912 119.800 -0.089 0.000 2.576 143 Q HA -0.021 4.320 4.340 0.001 0.000 0.218 143 Q C 1.075 177.042 176.000 -0.056 0.000 0.983 143 Q CA 0.380 56.144 55.803 -0.066 0.000 0.920 143 Q CB -0.517 28.196 28.738 -0.042 0.000 0.973 143 Q HN 0.839 nan 8.270 nan 0.000 0.528 144 S N 1.073 116.736 115.700 -0.062 0.000 4.142 144 S HA -0.188 4.283 4.470 0.001 0.000 0.497 144 S C 1.183 175.761 174.600 -0.037 0.000 1.055 144 S CA 0.055 58.226 58.200 -0.047 0.000 1.165 144 S CB 0.242 63.409 63.200 -0.056 0.000 0.774 144 S HN 0.336 nan 8.310 nan 0.000 0.512 145 Q N 4.298 124.081 119.800 -0.027 0.000 2.170 145 Q HA -0.132 4.209 4.340 0.001 0.000 0.203 145 Q C 2.562 178.551 176.000 -0.019 0.000 0.976 145 Q CA 1.481 57.271 55.803 -0.023 0.000 0.858 145 Q CB -0.349 28.374 28.738 -0.024 0.000 0.907 145 Q HN 0.964 nan 8.270 nan 0.000 0.433 146 A N 1.160 123.969 122.820 -0.018 0.000 1.877 146 A HA -0.158 4.163 4.320 0.001 0.000 0.216 146 A C 2.352 179.935 177.584 -0.003 0.000 1.186 146 A CA 1.867 53.896 52.037 -0.013 0.000 0.620 146 A CB -0.826 18.169 19.000 -0.008 0.000 0.822 146 A HN 0.336 nan 8.150 nan 0.000 0.443 147 V N -2.227 117.683 119.914 -0.007 0.000 2.649 147 V HA -0.017 4.104 4.120 0.001 0.000 0.248 147 V C 2.241 178.347 176.094 0.019 0.000 1.054 147 V CA 1.893 64.197 62.300 0.006 0.000 1.073 147 V CB -0.822 30.982 31.823 -0.031 0.000 0.699 147 V HN 0.528 nan 8.190 nan 0.000 0.463 148 R N 0.662 121.163 120.500 0.001 0.000 2.092 148 R HA 0.001 4.342 4.340 0.001 0.000 0.231 148 R C 2.313 178.627 176.300 0.023 0.000 1.119 148 R CA 1.532 57.638 56.100 0.010 0.000 0.970 148 R CB -0.541 29.755 30.300 -0.007 0.000 0.864 148 R HN 0.605 nan 8.270 nan 0.000 0.440 149 A N 0.952 123.780 122.820 0.012 0.000 1.858 149 A HA -0.218 4.103 4.320 0.001 0.000 0.216 149 A C 1.834 179.439 177.584 0.035 0.000 1.190 149 A CA 1.918 53.961 52.037 0.008 0.000 0.617 149 A CB -0.785 18.206 19.000 -0.016 0.000 0.827 149 A HN 0.412 nan 8.150 nan 0.000 0.443 150 D N -0.896 119.539 120.400 0.057 0.000 2.123 150 D HA -0.180 4.461 4.640 0.001 0.000 0.196 150 D C 1.935 178.365 176.300 0.216 0.000 0.992 150 D CA 1.571 55.640 54.000 0.116 0.000 0.833 150 D CB -0.253 40.642 40.800 0.158 0.000 0.954 150 D HN 0.434 nan 8.370 nan 0.000 0.455 151 M N -0.456 119.261 119.600 0.197 0.000 2.117 151 M HA -0.176 4.305 4.480 0.001 0.000 0.262 151 M C 2.026 178.427 176.300 0.168 0.000 1.065 151 M CA 1.080 56.515 55.300 0.225 0.000 1.114 151 M CB -0.139 32.539 32.600 0.130 0.000 1.361 151 M HN 0.152 nan 8.290 nan 0.000 0.408 152 L N 0.171 121.454 121.223 0.099 0.000 2.081 152 L HA -0.275 4.066 4.340 0.001 0.000 0.212 152 L C 2.375 179.279 176.870 0.056 0.000 1.080 152 L CA 2.477 57.358 54.840 0.068 0.000 0.754 152 L CB -1.001 41.078 42.059 0.034 0.000 0.893 152 L HN 0.503 nan 8.230 nan 0.000 0.433 153 H N -1.717 117.313 119.070 -0.066 0.000 2.353 153 H HA -0.211 4.346 4.556 0.001 0.000 0.300 153 H C 1.889 177.120 175.328 -0.161 0.000 1.090 153 H CA 2.396 58.340 56.048 -0.173 0.000 1.327 153 H CB -0.507 29.036 29.762 -0.364 0.000 1.383 153 H HN 0.524 nan 8.280 nan 0.000 0.508 154 Y N 0.358 120.542 120.300 -0.194 0.000 2.373 154 Y HA -0.104 4.447 4.550 0.001 0.000 0.293 154 Y C 2.742 178.575 175.900 -0.111 0.000 1.129 154 Y CA 0.898 58.867 58.100 -0.218 0.000 1.226 154 Y CB -0.047 38.391 38.460 -0.038 0.000 1.000 154 Y HN 0.307 nan 8.280 nan 0.000 0.549 155 Q N -0.571 119.287 119.800 0.097 0.000 2.181 155 Q HA -0.216 4.125 4.340 0.001 0.000 0.205 155 Q C 2.510 178.548 176.000 0.062 0.000 0.980 155 Q CA 1.718 57.577 55.803 0.093 0.000 0.862 155 Q CB -0.196 28.615 28.738 0.122 0.000 0.905 155 Q HN 0.359 nan 8.270 nan 0.000 0.429 156 S N 0.428 116.128 115.700 -0.000 0.000 2.357 156 S HA -0.149 4.322 4.470 0.001 0.000 0.221 156 S C 1.280 175.867 174.600 -0.022 0.000 1.031 156 S CA 1.271 59.475 58.200 0.007 0.000 0.982 156 S CB -0.120 63.082 63.200 0.003 0.000 0.853 156 S HN 0.281 nan 8.310 nan 0.000 0.458 157 D N 1.042 121.365 120.400 -0.127 0.000 2.149 157 D HA -0.066 4.575 4.640 0.001 0.000 0.198 157 D C 1.939 178.258 176.300 0.031 0.000 0.990 157 D CA 0.917 54.887 54.000 -0.049 0.000 0.839 157 D CB -0.601 40.163 40.800 -0.059 0.000 0.948 157 D HN 0.285 nan 8.370 nan 0.000 0.460 158 V N 0.423 120.362 119.914 0.043 0.000 2.720 158 V HA -0.140 3.981 4.120 0.001 0.000 0.256 158 V C 1.384 177.508 176.094 0.050 0.000 1.082 158 V CA 0.906 63.240 62.300 0.055 0.000 1.101 158 V CB -0.370 31.491 31.823 0.063 0.000 0.693 158 V HN 0.221 nan 8.190 nan 0.000 0.479 159 M N 0.246 119.875 119.600 0.049 0.000 3.706 159 M HA 0.238 4.719 4.480 0.001 0.000 0.204 159 M C -0.111 176.232 176.300 0.071 0.000 1.455 159 M CA 0.670 55.998 55.300 0.048 0.000 1.659 159 M CB -0.156 32.469 32.600 0.041 0.000 1.076 159 M HN 0.210 nan 8.290 nan 0.000 0.577 160 M N 1.034 120.678 119.600 0.074 0.000 2.336 160 M HA 0.341 4.822 4.480 0.001 0.000 0.342 160 M C -0.595 175.762 176.300 0.095 0.000 1.128 160 M CA -0.328 55.022 55.300 0.084 0.000 1.016 160 M CB 1.105 33.749 32.600 0.074 0.000 1.665 160 M HN 0.184 nan 8.290 nan 0.000 0.445 161 N N 3.026 121.788 118.700 0.105 0.000 2.816 161 N HA 0.303 5.043 4.740 0.001 0.000 0.236 161 N C 0.158 175.709 175.510 0.068 0.000 1.076 161 N CA -0.045 53.073 53.050 0.113 0.000 0.902 161 N CB 1.335 39.924 38.487 0.170 0.000 1.149 161 N HN 0.920 nan 8.380 nan 0.000 0.506 162 G N -0.196 108.638 108.800 0.057 0.000 3.371 162 G HA2 0.168 4.129 3.960 0.001 0.000 0.248 162 G HA3 0.168 4.129 3.960 0.001 0.000 0.248 162 G C 0.937 175.855 174.900 0.030 0.000 1.161 162 G CA -0.183 44.937 45.100 0.033 0.000 0.796 162 G HN 0.452 nan 8.290 nan 0.000 0.539 163 A N 0.762 123.616 122.820 0.056 0.000 2.302 163 A HA 0.404 4.724 4.320 0.001 0.000 0.219 163 A C 0.996 178.562 177.584 -0.031 0.000 1.243 163 A CA -0.401 51.671 52.037 0.059 0.000 0.856 163 A CB -0.611 18.489 19.000 0.168 0.000 0.893 163 A HN 0.639 nan 8.150 nan 0.000 0.491 164 I N -1.276 119.260 120.570 -0.056 0.000 2.406 164 I HA 0.373 4.544 4.170 0.001 0.000 0.293 164 I C -0.271 175.776 176.117 -0.116 0.000 1.101 164 I CA -0.347 60.877 61.300 -0.127 0.000 1.334 164 I CB -0.064 37.882 38.000 -0.091 0.000 1.421 164 I HN 0.006 nan 8.210 nan 0.000 0.513 165 L N 6.191 127.319 121.223 -0.158 0.000 2.525 165 L HA 0.012 4.352 4.340 0.001 0.000 0.278 165 L C 1.203 177.998 176.870 -0.125 0.000 1.218 165 L CA -0.074 54.686 54.840 -0.134 0.000 0.878 165 L CB 0.730 42.689 42.059 -0.167 0.000 1.127 165 L HN 0.825 nan 8.230 nan 0.000 0.492 166 L N 1.799 122.965 121.223 -0.095 0.000 2.445 166 L HA 0.380 4.721 4.340 0.001 0.000 0.207 166 L C 2.017 178.830 176.870 -0.095 0.000 1.053 166 L CA 1.129 55.917 54.840 -0.086 0.000 0.841 166 L CB -0.697 41.328 42.059 -0.057 0.000 1.074 166 L HN 0.557 nan 8.230 nan 0.000 0.479 167 A N 1.029 123.799 122.820 -0.083 0.000 1.821 167 A HA 0.011 4.332 4.320 0.001 0.000 0.215 167 A C 2.225 179.731 177.584 -0.130 0.000 1.214 167 A CA 1.784 53.775 52.037 -0.077 0.000 0.608 167 A CB -1.080 17.894 19.000 -0.043 0.000 0.862 167 A HN 0.358 nan 8.150 nan 0.000 0.448 168 L N -0.888 120.249 121.223 -0.144 0.000 2.042 168 L HA -0.054 4.287 4.340 0.001 0.000 0.210 168 L C 2.089 178.753 176.870 -0.344 0.000 1.076 168 L CA 1.990 56.682 54.840 -0.247 0.000 0.749 168 L CB -2.368 39.588 42.059 -0.172 0.000 0.893 168 L HN 0.780 nan 8.230 nan 0.000 0.432 169 G N -0.109 108.538 108.800 -0.256 0.000 2.596 169 G HA2 -0.348 3.613 3.960 0.001 0.000 0.295 169 G HA3 -0.348 3.613 3.960 0.001 0.000 0.295 169 G C -0.040 174.666 174.900 -0.323 0.000 1.240 169 G CA 0.198 45.145 45.100 -0.255 0.000 0.985 169 G HN 0.210 nan 8.290 nan 0.000 0.555 170 L N 1.191 122.220 121.223 -0.322 0.000 2.416 170 L HA 0.478 4.818 4.340 0.001 0.000 0.272 170 L C 1.286 177.832 176.870 -0.540 0.000 1.161 170 L CA 0.491 55.093 54.840 -0.395 0.000 0.845 170 L CB 1.050 42.907 42.059 -0.336 0.000 1.119 170 L HN 0.575 nan 8.230 nan 0.000 0.464 171 S N 1.393 116.742 115.700 -0.586 0.000 2.589 171 S HA 0.184 4.654 4.470 0.001 0.000 0.265 171 S C -0.408 173.915 174.600 -0.462 0.000 1.342 171 S CA -0.602 57.253 58.200 -0.575 0.000 1.005 171 S CB 0.290 63.127 63.200 -0.604 0.000 0.909 171 S HN 0.364 nan 8.310 nan 0.000 0.555 172 W N 2.236 123.493 121.300 -0.072 0.000 2.417 172 W HA 0.049 4.710 4.660 0.001 0.000 0.332 172 W C -0.103 176.452 176.519 0.060 0.000 1.413 172 W CA -0.285 57.079 57.345 0.033 0.000 1.299 172 W CB -0.485 29.048 29.460 0.121 0.000 1.304 172 W HN 0.630 nan 8.180 nan 0.000 0.565 173 Y N 1.464 121.922 120.300 0.263 0.000 2.652 173 Y HA 0.154 4.705 4.550 0.002 0.000 0.344 173 Y C 1.543 177.583 175.900 0.232 0.000 1.254 173 Y CA 2.302 60.524 58.100 0.203 0.000 1.480 173 Y CB 0.402 38.940 38.460 0.130 0.000 1.345 173 Y HN 0.734 nan 8.280 nan 0.000 0.617 174 G N 0.944 109.990 108.800 0.410 0.000 2.232 174 G HA2 -0.293 3.668 3.960 0.001 0.000 0.226 174 G HA3 -0.293 3.668 3.960 0.001 0.000 0.226 174 G C -0.401 174.714 174.900 0.357 0.000 0.996 174 G CA 0.014 45.305 45.100 0.319 0.000 0.626 174 G HN 0.698 nan 8.290 nan 0.000 0.509 175 W N 4.965 126.317 121.300 0.088 0.000 1.949 175 W HA 0.506 5.167 4.660 0.001 0.000 0.299 175 W C 0.414 176.849 176.519 -0.139 0.000 0.959 175 W CA -1.358 55.963 57.345 -0.040 0.000 1.665 175 W CB -0.526 28.935 29.460 0.001 0.000 1.829 175 W HN 0.481 nan 8.180 nan 0.000 0.375 176 H N 1.353 120.376 119.070 -0.078 0.000 2.757 176 H HA 0.518 5.074 4.556 0.001 0.000 0.370 176 H C -0.675 174.429 175.328 -0.375 0.000 1.172 176 H CA -0.095 55.802 56.048 -0.253 0.000 1.426 176 H CB 1.123 30.851 29.762 -0.056 0.000 1.438 176 H HN 0.405 nan 8.280 nan 0.000 0.612 177 R N 0.746 121.090 120.500 -0.260 0.000 2.566 177 R HA 0.596 4.936 4.340 0.001 0.000 0.271 177 R C -1.658 174.527 176.300 -0.191 0.000 1.071 177 R CA -0.214 55.701 56.100 -0.309 0.000 0.915 177 R CB 2.114 32.129 30.300 -0.474 0.000 1.228 177 R HN 0.938 nan 8.270 nan 0.000 0.449 178 A N 1.561 124.294 122.820 -0.145 0.000 3.201 178 A HA 0.293 4.614 4.320 0.001 0.000 0.303 178 A C -0.590 176.936 177.584 -0.096 0.000 1.173 178 A CA -0.535 51.447 52.037 -0.092 0.000 0.621 178 A CB 0.520 19.524 19.000 0.007 0.000 1.468 178 A HN 0.726 nan 8.150 nan 0.000 0.632 179 D N 0.413 120.816 120.400 0.004 0.000 2.317 179 D HA 0.107 4.748 4.640 0.001 0.000 0.211 179 D C 1.963 178.336 176.300 0.122 0.000 0.966 179 D CA 1.129 55.165 54.000 0.061 0.000 0.876 179 D CB -0.125 40.769 40.800 0.157 0.000 0.927 179 D HN 0.568 nan 8.370 nan 0.000 0.519 180 A N 2.121 125.004 122.820 0.104 0.000 1.863 180 A HA -0.233 4.088 4.320 0.001 0.000 0.218 180 A C 2.240 179.876 177.584 0.087 0.000 1.233 180 A CA 1.307 53.370 52.037 0.043 0.000 0.655 180 A CB -1.168 17.852 19.000 0.033 0.000 0.839 180 A HN 0.278 nan 8.150 nan 0.000 0.454 181 L N -2.450 118.844 121.223 0.118 0.000 2.263 181 L HA -0.173 4.168 4.340 0.001 0.000 0.216 181 L C 2.108 179.192 176.870 0.356 0.000 1.111 181 L CA 1.413 56.372 54.840 0.199 0.000 0.773 181 L CB -0.156 42.014 42.059 0.185 0.000 0.906 181 L HN 0.431 nan 8.230 nan 0.000 0.439 182 F N -1.364 118.593 119.950 0.011 0.000 2.343 182 F HA 0.182 4.710 4.527 0.002 0.000 0.286 182 F C 2.428 178.254 175.800 0.044 0.000 1.057 182 F CA 0.508 58.522 58.000 0.023 0.000 1.365 182 F CB -1.015 37.993 39.000 0.014 0.000 1.114 182 F HN 0.003 nan 8.300 nan 0.000 0.545 183 A N -0.189 122.770 122.820 0.231 0.000 2.066 183 A HA -0.068 4.253 4.320 0.001 0.000 0.218 183 A C 2.132 179.779 177.584 0.104 0.000 1.157 183 A CA 1.258 53.380 52.037 0.141 0.000 0.670 183 A CB -0.855 18.208 19.000 0.106 0.000 0.804 183 A HN 0.429 nan 8.150 nan 0.000 0.453 184 L N -1.106 120.178 121.223 0.101 0.000 2.102 184 L HA 0.164 4.505 4.340 0.001 0.000 0.202 184 L C 2.372 179.387 176.870 0.241 0.000 1.076 184 L CA 1.445 56.378 54.840 0.155 0.000 0.761 184 L CB -0.550 41.552 42.059 0.072 0.000 0.921 184 L HN 0.296 nan 8.230 nan 0.000 0.444 185 G N 0.248 109.137 108.800 0.148 0.000 2.432 185 G HA2 -0.229 3.732 3.960 0.001 0.000 0.219 185 G HA3 -0.229 3.732 3.960 0.001 0.000 0.219 185 G C 1.494 176.444 174.900 0.083 0.000 1.135 185 G CA 1.199 46.350 45.100 0.086 0.000 0.767 185 G HN 0.446 nan 8.290 nan 0.000 0.550 186 I N 1.038 121.662 120.570 0.090 0.000 2.233 186 I HA -0.009 4.162 4.170 0.001 0.000 0.243 186 I C 3.114 179.339 176.117 0.180 0.000 1.093 186 I CA 0.869 62.246 61.300 0.128 0.000 1.380 186 I CB -0.511 37.553 38.000 0.106 0.000 1.067 186 I HN 0.213 nan 8.210 nan 0.000 0.413 187 G N 1.356 110.273 108.800 0.195 0.000 2.505 187 G HA2 -0.260 3.701 3.960 0.001 0.000 0.220 187 G HA3 -0.260 3.701 3.960 0.001 0.000 0.220 187 G C 1.662 176.639 174.900 0.128 0.000 1.145 187 G CA 1.031 46.266 45.100 0.225 0.000 0.761 187 G HN 0.311 nan 8.290 nan 0.000 0.571 188 I N -1.082 119.536 120.570 0.081 0.000 2.110 188 I HA -0.112 4.058 4.170 0.001 0.000 0.236 188 I C 2.419 178.566 176.117 0.049 0.000 1.068 188 I CA 1.351 62.609 61.300 -0.071 0.000 1.333 188 I CB -0.429 37.524 38.000 -0.079 0.000 1.054 188 I HN 0.223 nan 8.210 nan 0.000 0.402 189 Y N 1.459 121.758 120.300 -0.002 0.000 2.207 189 Y HA -0.260 4.291 4.550 0.001 0.000 0.287 189 Y C 2.362 178.323 175.900 0.102 0.000 1.156 189 Y CA 1.595 59.716 58.100 0.035 0.000 1.182 189 Y CB -0.012 38.449 38.460 0.002 0.000 0.979 189 Y HN 0.043 nan 8.280 nan 0.000 0.521 190 I N -0.355 120.251 120.570 0.061 0.000 2.286 190 I HA -0.215 3.956 4.170 0.001 0.000 0.245 190 I C 2.338 178.430 176.117 -0.041 0.000 1.104 190 I CA 1.012 62.298 61.300 -0.023 0.000 1.397 190 I CB -1.385 36.672 38.000 0.095 0.000 1.072 190 I HN 0.375 nan 8.210 nan 0.000 0.417 191 L N 0.560 121.786 121.223 0.005 0.000 2.042 191 L HA -0.269 4.071 4.340 0.001 0.000 0.210 191 L C 2.632 179.484 176.870 -0.030 0.000 1.076 191 L CA 1.856 56.692 54.840 -0.007 0.000 0.749 191 L CB -1.101 40.948 42.059 -0.016 0.000 0.893 191 L HN 0.269 nan 8.230 nan 0.000 0.432 192 Y N -0.452 119.757 120.300 -0.152 0.000 2.145 192 Y HA -0.221 4.330 4.550 0.001 0.000 0.286 192 Y C 2.543 178.333 175.900 -0.184 0.000 1.145 192 Y CA 1.989 59.992 58.100 -0.161 0.000 1.148 192 Y CB -0.476 37.886 38.460 -0.163 0.000 0.981 192 Y HN 0.223 nan 8.280 nan 0.000 0.507 193 S N 0.124 115.676 115.700 -0.247 0.000 2.423 193 S HA -0.101 4.369 4.470 0.001 0.000 0.231 193 S C 2.043 176.501 174.600 -0.236 0.000 1.014 193 S CA 0.878 58.880 58.200 -0.330 0.000 0.965 193 S CB -0.536 62.434 63.200 -0.383 0.000 0.785 193 S HN 0.632 nan 8.310 nan 0.000 0.495 194 A N 0.407 123.130 122.820 -0.162 0.000 2.123 194 A HA 0.279 4.600 4.320 0.001 0.000 0.214 194 A C 1.897 179.425 177.584 -0.094 0.000 1.152 194 A CA 0.458 52.440 52.037 -0.091 0.000 0.728 194 A CB -0.238 18.741 19.000 -0.034 0.000 0.814 194 A HN 0.432 nan 8.150 nan 0.000 0.464 195 L N -1.736 119.396 121.223 -0.151 0.000 2.145 195 L HA 0.048 4.389 4.340 0.001 0.000 0.201 195 L C 2.574 179.355 176.870 -0.148 0.000 1.075 195 L CA 0.960 55.723 54.840 -0.129 0.000 0.773 195 L CB -0.318 41.658 42.059 -0.137 0.000 0.936 195 L HN 0.292 nan 8.230 nan 0.000 0.451 196 R N 0.308 120.623 120.500 -0.308 0.000 2.139 196 R HA -0.241 4.099 4.340 0.001 0.000 0.243 196 R C 2.205 178.447 176.300 -0.096 0.000 1.145 196 R CA 1.807 57.745 56.100 -0.269 0.000 0.976 196 R CB -0.301 29.710 30.300 -0.482 0.000 0.866 196 R HN 0.218 nan 8.270 nan 0.000 0.449 197 M N -1.100 118.436 119.600 -0.107 0.000 2.077 197 M HA 0.036 4.517 4.480 0.001 0.000 0.261 197 M C 1.957 178.246 176.300 -0.017 0.000 1.070 197 M CA 2.377 57.645 55.300 -0.053 0.000 1.125 197 M CB -0.647 31.917 32.600 -0.059 0.000 1.339 197 M HN 0.142 nan 8.290 nan 0.000 0.409 198 G N -1.650 107.145 108.800 -0.009 0.000 2.484 198 G HA2 -0.214 3.746 3.960 0.001 0.000 0.218 198 G HA3 -0.214 3.746 3.960 0.001 0.000 0.218 198 G C 1.367 176.284 174.900 0.028 0.000 1.130 198 G CA 0.697 45.798 45.100 0.003 0.000 0.784 198 G HN 0.601 nan 8.290 nan 0.000 0.543 199 Y N 1.298 121.554 120.300 -0.073 0.000 2.133 199 Y HA -0.067 4.483 4.550 0.001 0.000 0.287 199 Y C 2.713 178.580 175.900 -0.056 0.000 1.134 199 Y CA 2.120 60.181 58.100 -0.065 0.000 1.133 199 Y CB -0.197 38.216 38.460 -0.078 0.000 0.987 199 Y HN 0.306 nan 8.280 nan 0.000 0.502 200 E N 0.055 120.260 120.200 0.008 0.000 2.147 200 E HA -0.312 4.039 4.350 0.001 0.000 0.199 200 E C 2.282 178.808 176.600 -0.123 0.000 1.005 200 E CA 1.173 57.527 56.400 -0.077 0.000 0.810 200 E CB -0.366 29.332 29.700 -0.003 0.000 0.736 200 E HN 0.619 nan 8.360 nan 0.000 0.460 201 A N 0.877 123.644 122.820 -0.089 0.000 1.902 201 A HA -0.160 4.161 4.320 0.001 0.000 0.217 201 A C 2.524 180.039 177.584 -0.115 0.000 1.181 201 A CA 1.681 53.668 52.037 -0.083 0.000 0.623 201 A CB -0.831 18.136 19.000 -0.056 0.000 0.818 201 A HN 0.265 nan 8.150 nan 0.000 0.443 202 V N -2.724 117.098 119.914 -0.153 0.000 2.427 202 V HA -0.204 3.917 4.120 0.001 0.000 0.248 202 V C 2.056 178.018 176.094 -0.220 0.000 1.051 202 V CA 2.117 64.317 62.300 -0.167 0.000 1.048 202 V CB -0.992 30.742 31.823 -0.148 0.000 0.666 202 V HN 0.450 nan 8.190 nan 0.000 0.456 203 Q N 0.762 120.358 119.800 -0.340 0.000 2.234 203 Q HA -0.090 4.251 4.340 0.001 0.000 0.206 203 Q C 2.436 178.327 176.000 -0.182 0.000 0.980 203 Q CA 1.986 57.596 55.803 -0.321 0.000 0.869 203 Q CB -0.362 28.117 28.738 -0.432 0.000 0.912 203 Q HN 0.753 nan 8.270 nan 0.000 0.436 204 S N -0.043 115.570 115.700 -0.144 0.000 2.458 204 S HA 0.113 4.584 4.470 0.001 0.000 0.223 204 S C 1.929 176.478 174.600 -0.085 0.000 1.019 204 S CA 0.024 58.168 58.200 -0.094 0.000 0.937 204 S CB 0.226 63.386 63.200 -0.068 0.000 0.788 204 S HN 0.251 nan 8.310 nan 0.000 0.511 205 L N 1.075 122.241 121.223 -0.094 0.000 2.072 205 L HA 0.027 4.368 4.340 0.001 0.000 0.205 205 L C -0.132 176.684 176.870 -0.090 0.000 1.079 205 L CA 0.369 55.160 54.840 -0.081 0.000 0.752 205 L CB -0.324 41.691 42.059 -0.074 0.000 0.906 205 L HN 0.211 nan 8.230 nan 0.000 0.436 206 L N 0.817 121.978 121.223 -0.102 0.000 2.455 206 L HA -0.008 4.333 4.340 0.001 0.000 0.272 206 L C 0.172 176.981 176.870 -0.102 0.000 1.174 206 L CA 0.251 55.030 54.840 -0.101 0.000 0.869 206 L CB -0.284 41.711 42.059 -0.107 0.000 1.130 206 L HN 0.036 nan 8.230 nan 0.000 0.474 207 D N 3.686 124.024 120.400 -0.103 0.000 2.597 207 D HA 0.004 4.644 4.640 0.001 0.000 0.228 207 D C 0.826 177.075 176.300 -0.084 0.000 1.120 207 D CA 0.070 54.009 54.000 -0.103 0.000 1.083 207 D CB -0.125 40.594 40.800 -0.134 0.000 1.116 207 D HN 0.341 nan 8.370 nan 0.000 0.487 208 R N 0.648 121.101 120.500 -0.080 0.000 2.537 208 R HA 0.319 4.660 4.340 0.001 0.000 0.280 208 R C 0.026 176.294 176.300 -0.054 0.000 1.058 208 R CA -0.514 55.544 56.100 -0.069 0.000 1.057 208 R CB 0.655 30.907 30.300 -0.080 0.000 0.973 208 R HN 0.165 nan 8.270 nan 0.000 0.438 209 A N 4.689 127.481 122.820 -0.047 0.000 2.406 209 A HA 0.222 4.543 4.320 0.001 0.000 0.243 209 A C 0.173 177.732 177.584 -0.042 0.000 1.082 209 A CA -0.483 51.528 52.037 -0.043 0.000 0.786 209 A CB 0.181 19.158 19.000 -0.039 0.000 1.029 209 A HN 0.751 nan 8.150 nan 0.000 0.495 210 L N 1.544 122.735 121.223 -0.053 0.000 2.473 210 L HA 0.258 4.599 4.340 0.001 0.000 0.268 210 L C -1.697 175.150 176.870 -0.039 0.000 1.215 210 L CA -1.591 53.214 54.840 -0.058 0.000 0.823 210 L CB -0.287 41.707 42.059 -0.108 0.000 1.099 210 L HN 0.510 nan 8.230 nan 0.000 0.483 211 P HA -0.059 nan 4.420 nan 0.000 0.267 211 P C -0.031 177.270 177.300 0.002 0.000 1.200 211 P CA -0.099 63.000 63.100 -0.003 0.000 0.772 211 P CB 0.671 32.378 31.700 0.011 0.000 0.855 212 D N 1.356 121.761 120.400 0.008 0.000 2.158 212 D HA -0.217 4.424 4.640 0.001 0.000 0.197 212 D C 1.614 177.929 176.300 0.025 0.000 0.995 212 D CA 1.607 55.614 54.000 0.012 0.000 0.846 212 D CB 0.047 40.856 40.800 0.014 0.000 0.941 212 D HN 0.574 nan 8.370 nan 0.000 0.456 213 E N 1.550 121.772 120.200 0.036 0.000 2.049 213 E HA -0.218 4.133 4.350 0.001 0.000 0.198 213 E C 1.802 178.456 176.600 0.090 0.000 1.007 213 E CA 1.677 58.111 56.400 0.057 0.000 0.809 213 E CB -0.251 29.483 29.700 0.058 0.000 0.749 213 E HN 0.330 nan 8.360 nan 0.000 0.450 214 E N -0.051 120.203 120.200 0.090 0.000 2.072 214 E HA -0.167 4.184 4.350 0.001 0.000 0.191 214 E C 2.394 179.011 176.600 0.027 0.000 0.985 214 E CA 0.815 57.288 56.400 0.122 0.000 0.801 214 E CB -0.236 29.456 29.700 -0.013 0.000 0.750 214 E HN 0.220 nan 8.360 nan 0.000 0.452 215 R N 0.862 121.352 120.500 -0.017 0.000 2.096 215 R HA -0.200 4.141 4.340 0.001 0.000 0.235 215 R C 2.393 178.704 176.300 0.017 0.000 1.127 215 R CA 1.509 57.593 56.100 -0.027 0.000 0.968 215 R CB -0.004 30.282 30.300 -0.025 0.000 0.861 215 R HN 0.030 nan 8.270 nan 0.000 0.440 216 Q N 0.915 120.739 119.800 0.041 0.000 2.084 216 Q HA -0.162 4.178 4.340 0.001 0.000 0.202 216 Q C 1.483 177.530 176.000 0.079 0.000 0.978 216 Q CA 1.951 57.785 55.803 0.052 0.000 0.844 216 Q CB 0.044 28.812 28.738 0.049 0.000 0.898 216 Q HN 0.403 nan 8.270 nan 0.000 0.426 217 E N -0.296 119.978 120.200 0.124 0.000 2.077 217 E HA -0.158 4.193 4.350 0.001 0.000 0.193 217 E C 2.067 178.779 176.600 0.187 0.000 0.989 217 E CA 1.303 57.803 56.400 0.167 0.000 0.800 217 E CB -0.219 29.628 29.700 0.245 0.000 0.746 217 E HN 0.416 nan 8.360 nan 0.000 0.452 218 I N 0.718 121.403 120.570 0.191 0.000 2.163 218 I HA -0.289 3.882 4.170 0.001 0.000 0.243 218 I C 2.410 178.576 176.117 0.081 0.000 1.085 218 I CA 0.924 62.302 61.300 0.130 0.000 1.347 218 I CB -0.183 37.820 38.000 0.006 0.000 1.044 218 I HN 0.081 nan 8.210 nan 0.000 0.408 219 I N 0.701 121.308 120.570 0.061 0.000 2.286 219 I HA -0.305 3.866 4.170 0.001 0.000 0.248 219 I C 1.979 178.135 176.117 0.066 0.000 1.115 219 I CA 1.743 63.074 61.300 0.051 0.000 1.392 219 I CB -0.380 37.644 38.000 0.040 0.000 1.065 219 I HN 0.212 nan 8.210 nan 0.000 0.418 220 D N -0.017 120.429 120.400 0.076 0.000 2.137 220 D HA -0.071 4.570 4.640 0.001 0.000 0.202 220 D C 2.349 178.708 176.300 0.098 0.000 0.970 220 D CA 1.211 55.258 54.000 0.077 0.000 0.837 220 D CB -0.132 40.709 40.800 0.069 0.000 0.981 220 D HN 0.314 nan 8.370 nan 0.000 0.475 221 I N 0.745 121.381 120.570 0.109 0.000 2.163 221 I HA -0.254 3.917 4.170 0.001 0.000 0.243 221 I C 2.458 178.666 176.117 0.150 0.000 1.085 221 I CA 0.766 62.147 61.300 0.133 0.000 1.347 221 I CB -0.174 37.894 38.000 0.114 0.000 1.044 221 I HN -0.120 nan 8.210 nan 0.000 0.408 222 V N 0.663 120.636 119.914 0.099 0.000 2.261 222 V HA -0.271 3.849 4.120 0.001 0.000 0.246 222 V C 2.611 178.784 176.094 0.131 0.000 1.047 222 V CA 2.560 64.907 62.300 0.079 0.000 1.015 222 V CB -1.214 30.631 31.823 0.037 0.000 0.642 222 V HN 0.637 nan 8.190 nan 0.000 0.446 223 T N -1.467 113.155 114.554 0.112 0.000 3.014 223 T HA -0.091 4.260 4.350 0.001 0.000 0.263 223 T C 1.899 176.667 174.700 0.113 0.000 1.078 223 T CA 1.235 63.396 62.100 0.102 0.000 1.135 223 T CB -0.299 68.614 68.868 0.075 0.000 0.895 223 T HN 0.590 nan 8.240 nan 0.000 0.480 224 S N -0.531 115.245 115.700 0.127 0.000 2.425 224 S HA 0.021 4.492 4.470 0.001 0.000 0.225 224 S C 0.825 175.494 174.600 0.115 0.000 1.024 224 S CA -0.685 57.574 58.200 0.099 0.000 0.951 224 S CB -0.939 62.309 63.200 0.081 0.000 0.796 224 S HN 0.645 nan 8.310 nan 0.000 0.498 225 W N 3.965 125.269 121.300 0.006 0.000 2.343 225 W HA 0.075 4.734 4.660 -0.001 0.000 0.337 225 W C -1.965 174.554 176.519 0.001 0.000 1.320 225 W CA -1.153 56.193 57.345 0.002 0.000 1.290 225 W CB 0.137 29.597 29.460 -0.001 0.000 1.206 225 W HN 0.192 nan 8.180 nan 0.000 0.565 226 P HA -0.262 nan 4.420 nan 0.000 0.216 226 P C 1.554 178.873 177.300 0.031 0.000 1.151 226 P CA 3.480 66.475 63.100 -0.175 0.000 0.953 226 P CB -0.391 31.104 31.700 -0.341 0.000 0.789 227 G N -0.715 108.178 108.800 0.155 0.000 2.450 227 G HA2 -0.143 3.818 3.960 0.001 0.000 0.220 227 G HA3 -0.143 3.818 3.960 0.001 0.000 0.220 227 G C 0.472 175.444 174.900 0.120 0.000 1.130 227 G CA 0.712 45.896 45.100 0.140 0.000 0.760 227 G HN 0.496 nan 8.290 nan 0.000 0.557 228 V N -0.038 119.972 119.914 0.161 0.000 2.572 228 V HA 0.489 4.610 4.120 0.001 0.000 0.291 228 V C 0.906 177.052 176.094 0.086 0.000 1.039 228 V CA 0.656 63.025 62.300 0.114 0.000 1.055 228 V CB 1.435 33.331 31.823 0.123 0.000 0.969 228 V HN 0.094 nan 8.190 nan 0.000 0.482 229 S N 3.860 119.602 115.700 0.070 0.000 2.456 229 S HA 0.504 4.975 4.470 0.001 0.000 0.224 229 S C 0.794 175.435 174.600 0.068 0.000 1.035 229 S CA 0.462 58.698 58.200 0.060 0.000 0.940 229 S CB 0.368 63.599 63.200 0.052 0.000 0.799 229 S HN 1.497 nan 8.310 nan 0.000 0.508 230 G N -0.062 108.787 108.800 0.082 0.000 2.576 230 G HA2 0.648 4.608 3.960 0.001 0.000 0.290 230 G HA3 0.648 4.608 3.960 0.001 0.000 0.290 230 G C -2.144 172.817 174.900 0.103 0.000 1.442 230 G CA -0.163 44.995 45.100 0.097 0.000 0.792 230 G HN 0.387 nan 8.290 nan 0.000 0.491 231 A N 0.067 122.948 122.820 0.102 0.000 2.398 231 A HA 0.822 5.142 4.320 0.001 0.000 0.301 231 A C 0.082 177.720 177.584 0.090 0.000 1.041 231 A CA -0.210 51.860 52.037 0.055 0.000 0.711 231 A CB 1.000 20.017 19.000 0.028 0.000 1.240 231 A HN 1.200 nan 8.150 nan 0.000 0.420 232 H N 0.834 119.940 119.070 0.060 0.000 3.977 232 H HA 0.256 4.813 4.556 0.002 0.000 0.161 232 H C -0.363 174.937 175.328 -0.046 0.000 1.259 232 H CA 0.251 56.305 56.048 0.011 0.000 1.319 232 H CB -0.591 29.178 29.762 0.012 0.000 1.481 232 H HN 0.539 nan 8.280 nan 0.000 0.404 233 D N 2.023 122.317 120.400 -0.177 0.000 2.412 233 D HA 0.075 4.716 4.640 0.001 0.000 0.257 233 D C -0.392 175.805 176.300 -0.173 0.000 1.217 233 D CA 0.088 53.951 54.000 -0.228 0.000 0.897 233 D CB 0.102 40.573 40.800 -0.548 0.000 1.132 233 D HN 0.322 nan 8.370 nan 0.000 0.493 234 L N 5.341 126.515 121.223 -0.082 0.000 2.388 234 L HA 0.429 4.770 4.340 0.001 0.000 0.267 234 L C -1.007 175.840 176.870 -0.038 0.000 0.995 234 L CA -0.635 54.178 54.840 -0.046 0.000 0.864 234 L CB 0.820 42.862 42.059 -0.029 0.000 1.216 234 L HN 0.368 nan 8.230 nan 0.000 0.430 235 R N 2.454 122.937 120.500 -0.028 0.000 2.387 235 R HA 0.643 4.984 4.340 0.001 0.000 0.314 235 R C -0.288 176.002 176.300 -0.017 0.000 0.958 235 R CA -0.237 55.847 56.100 -0.027 0.000 0.846 235 R CB 2.023 32.307 30.300 -0.028 0.000 1.147 235 R HN 0.713 nan 8.270 nan 0.000 0.447 236 T N 0.381 114.919 114.554 -0.028 0.000 2.901 236 T HA 0.826 5.177 4.350 0.001 0.000 0.293 236 T C -0.772 173.918 174.700 -0.018 0.000 1.084 236 T CA -1.133 60.951 62.100 -0.026 0.000 1.008 236 T CB 2.013 70.841 68.868 -0.067 0.000 1.170 236 T HN 0.780 nan 8.240 nan 0.000 0.509 237 R N 0.329 120.836 120.500 0.012 0.000 3.062 237 R HA 0.451 4.792 4.340 0.001 0.000 0.279 237 R C -2.005 174.349 176.300 0.091 0.000 1.003 237 R CA -1.123 54.989 56.100 0.020 0.000 0.872 237 R CB 0.877 31.172 30.300 -0.008 0.000 1.280 237 R HN 0.905 nan 8.270 nan 0.000 0.516 238 Q N 0.749 120.591 119.800 0.070 0.000 2.347 238 Q HA 0.503 4.843 4.340 0.001 0.000 0.271 238 Q C -1.316 174.764 176.000 0.133 0.000 1.064 238 Q CA -0.902 54.974 55.803 0.122 0.000 0.800 238 Q CB 2.437 31.187 28.738 0.020 0.000 1.304 238 Q HN 0.653 nan 8.270 nan 0.000 0.438 239 S N 2.450 118.298 115.700 0.247 0.000 2.488 239 S HA 0.622 5.093 4.470 0.001 0.000 0.310 239 S C 0.791 175.466 174.600 0.125 0.000 1.093 239 S CA 0.556 58.867 58.200 0.185 0.000 1.129 239 S CB 0.096 63.455 63.200 0.265 0.000 0.989 239 S HN 1.347 nan 8.310 nan 0.000 0.479 240 G N 6.333 115.169 108.800 0.060 0.000 2.561 240 G HA2 -0.268 3.693 3.960 0.001 0.000 0.289 240 G HA3 -0.268 3.693 3.960 0.001 0.000 0.289 240 G C -1.743 173.163 174.900 0.011 0.000 1.169 240 G CA 0.179 45.298 45.100 0.031 0.000 0.980 240 G HN 0.606 nan 8.290 nan 0.000 0.550 241 P HA 0.147 nan 4.420 nan 0.000 0.221 241 P C 1.188 178.461 177.300 -0.045 0.000 1.155 241 P CA 2.179 65.265 63.100 -0.024 0.000 0.812 241 P CB -0.151 31.532 31.700 -0.029 0.000 0.801 242 T N -0.512 114.002 114.554 -0.067 0.000 2.817 242 T HA 0.342 4.693 4.350 0.001 0.000 0.293 242 T C 0.069 174.629 174.700 -0.233 0.000 0.964 242 T CA -0.700 61.293 62.100 -0.178 0.000 1.085 242 T CB 0.617 69.320 68.868 -0.274 0.000 0.921 242 T HN -0.122 nan 8.240 nan 0.000 0.502 243 R N 2.588 122.929 120.500 -0.264 0.000 2.349 243 R HA 0.473 4.814 4.340 0.001 0.000 0.299 243 R C -0.813 175.261 176.300 -0.376 0.000 1.027 243 R CA -0.499 55.467 56.100 -0.223 0.000 0.958 243 R CB 0.864 31.044 30.300 -0.199 0.000 1.047 243 R HN 0.583 nan 8.270 nan 0.000 0.468 244 F N 3.103 123.027 119.950 -0.044 0.000 2.420 244 F HA 0.473 5.001 4.527 0.002 0.000 0.342 244 F C 0.295 176.067 175.800 -0.048 0.000 1.113 244 F CA -0.524 57.467 58.000 -0.016 0.000 1.059 244 F CB 1.177 40.186 39.000 0.015 0.000 1.128 244 F HN 0.199 nan 8.300 nan 0.000 0.475 245 I N 3.247 123.893 120.570 0.126 0.000 2.512 245 I HA 0.298 4.469 4.170 0.001 0.000 0.287 245 I C -1.306 174.852 176.117 0.068 0.000 1.069 245 I CA -0.627 60.696 61.300 0.039 0.000 1.056 245 I CB 2.050 40.023 38.000 -0.045 0.000 1.229 245 I HN 0.570 nan 8.210 nan 0.000 0.429 246 Q N 6.857 126.691 119.800 0.057 0.000 2.365 246 Q HA 0.834 5.175 4.340 0.001 0.000 0.269 246 Q C -1.074 174.960 176.000 0.058 0.000 1.061 246 Q CA -0.839 55.007 55.803 0.072 0.000 0.816 246 Q CB 3.396 32.190 28.738 0.093 0.000 1.325 246 Q HN 0.580 nan 8.270 nan 0.000 0.446 247 I N 0.205 120.827 120.570 0.086 0.000 3.006 247 I HA 0.349 4.520 4.170 0.001 0.000 0.306 247 I C -1.392 174.824 176.117 0.165 0.000 1.250 247 I CA -0.802 60.543 61.300 0.073 0.000 0.996 247 I CB 2.682 40.687 38.000 0.008 0.000 1.261 247 I HN 0.751 nan 8.210 nan 0.000 0.442 248 H N 5.580 124.536 119.070 -0.189 0.000 2.467 248 H HA 0.472 5.029 4.556 0.001 0.000 0.326 248 H C -1.265 173.893 175.328 -0.282 0.000 1.094 248 H CA -0.851 55.029 56.048 -0.281 0.000 1.253 248 H CB 2.188 31.536 29.762 -0.689 0.000 1.439 248 H HN 0.210 nan 8.280 nan 0.000 0.479 249 L N 3.356 124.526 121.223 -0.088 0.000 2.341 249 L HA 0.200 4.541 4.340 0.001 0.000 0.278 249 L C -0.321 176.543 176.870 -0.009 0.000 1.005 249 L CA -0.364 54.449 54.840 -0.044 0.000 0.818 249 L CB 1.623 43.650 42.059 -0.053 0.000 1.259 249 L HN 0.626 nan 8.230 nan 0.000 0.418 250 E N 5.432 125.668 120.200 0.060 0.000 2.200 250 E HA 0.614 4.965 4.350 0.001 0.000 0.283 250 E C -0.901 175.729 176.600 0.050 0.000 1.015 250 E CA -0.168 56.282 56.400 0.082 0.000 0.819 250 E CB 1.418 31.198 29.700 0.134 0.000 1.081 250 E HN 0.480 nan 8.360 nan 0.000 0.397 251 M N 1.054 120.674 119.600 0.032 0.000 2.716 251 M HA 0.285 4.766 4.480 0.001 0.000 0.278 251 M C -0.527 175.788 176.300 0.025 0.000 1.281 251 M CA -1.009 54.308 55.300 0.030 0.000 0.814 251 M CB 1.858 34.471 32.600 0.021 0.000 1.719 251 M HN 0.336 nan 8.290 nan 0.000 0.457 252 E N 0.831 121.046 120.200 0.025 0.000 2.415 252 E HA -0.066 4.285 4.350 0.001 0.000 0.263 252 E C -0.140 176.470 176.600 0.016 0.000 0.995 252 E CA 0.279 56.691 56.400 0.021 0.000 0.915 252 E CB 0.625 30.337 29.700 0.020 0.000 0.951 252 E HN 0.534 nan 8.360 nan 0.000 0.449 253 D N 1.851 122.260 120.400 0.015 0.000 2.149 253 D HA -0.213 4.428 4.640 0.001 0.000 0.194 253 D C 1.566 177.872 176.300 0.010 0.000 1.001 253 D CA 2.133 56.140 54.000 0.012 0.000 0.849 253 D CB 0.067 40.874 40.800 0.013 0.000 0.939 253 D HN 0.488 nan 8.370 nan 0.000 0.449 254 S N -0.733 114.974 115.700 0.011 0.000 2.470 254 S HA 0.042 4.513 4.470 0.001 0.000 0.225 254 S C 1.113 175.719 174.600 0.011 0.000 1.006 254 S CA -0.232 57.974 58.200 0.010 0.000 0.934 254 S CB -0.181 63.025 63.200 0.010 0.000 0.778 254 S HN 0.175 nan 8.310 nan 0.000 0.517 255 L N 3.158 124.389 121.223 0.013 0.000 2.615 255 L HA 0.113 4.454 4.340 0.001 0.000 0.284 255 L C -2.176 174.703 176.870 0.014 0.000 1.237 255 L CA -1.133 53.716 54.840 0.016 0.000 0.905 255 L CB -0.077 41.994 42.059 0.019 0.000 1.149 255 L HN 0.140 nan 8.230 nan 0.000 0.499 256 P HA 0.016 nan 4.420 nan 0.000 0.272 256 P C 0.882 178.193 177.300 0.019 0.000 1.223 256 P CA -0.448 62.661 63.100 0.014 0.000 0.784 256 P CB 0.802 32.510 31.700 0.014 0.000 0.923 257 L N 2.236 123.467 121.223 0.014 0.000 1.990 257 L HA -0.212 4.129 4.340 0.001 0.000 0.213 257 L C 2.180 179.076 176.870 0.044 0.000 1.072 257 L CA 1.913 56.764 54.840 0.018 0.000 0.755 257 L CB -0.597 41.460 42.059 -0.004 0.000 0.889 257 L HN 0.153 nan 8.230 nan 0.000 0.432 258 V N -0.195 119.739 119.914 0.032 0.000 2.453 258 V HA -0.360 3.761 4.120 0.001 0.000 0.252 258 V C 2.377 178.519 176.094 0.080 0.000 1.068 258 V CA 2.180 64.511 62.300 0.052 0.000 1.070 258 V CB -0.228 31.613 31.823 0.029 0.000 0.664 258 V HN 0.616 nan 8.190 nan 0.000 0.461 259 Q N -1.006 118.829 119.800 0.057 0.000 2.250 259 Q HA 0.080 4.421 4.340 0.001 0.000 0.200 259 Q C 2.329 178.362 176.000 0.054 0.000 0.941 259 Q CA 1.121 56.956 55.803 0.053 0.000 0.872 259 Q CB -0.196 28.566 28.738 0.038 0.000 0.965 259 Q HN 0.707 nan 8.270 nan 0.000 0.480 260 A N 1.097 123.949 122.820 0.053 0.000 1.898 260 A HA -0.220 4.101 4.320 0.001 0.000 0.216 260 A C 1.891 179.506 177.584 0.052 0.000 1.181 260 A CA 1.380 53.442 52.037 0.042 0.000 0.620 260 A CB -0.844 18.173 19.000 0.028 0.000 0.819 260 A HN 0.427 nan 8.150 nan 0.000 0.442 261 H N -1.221 117.839 119.070 -0.016 0.000 2.421 261 H HA -0.064 4.493 4.556 0.001 0.000 0.298 261 H C 1.882 177.199 175.328 -0.017 0.000 1.087 261 H CA 1.543 57.578 56.048 -0.022 0.000 1.330 261 H CB -0.033 29.718 29.762 -0.019 0.000 1.388 261 H HN 0.292 nan 8.280 nan 0.000 0.526 262 M N 0.354 119.947 119.600 -0.011 0.000 2.099 262 M HA -0.137 4.343 4.480 0.001 0.000 0.262 262 M C 2.680 178.943 176.300 -0.060 0.000 1.067 262 M CA 0.979 56.253 55.300 -0.043 0.000 1.124 262 M CB -0.932 31.689 32.600 0.034 0.000 1.353 262 M HN 0.298 nan 8.290 nan 0.000 0.410 263 V N 0.417 120.325 119.914 -0.010 0.000 2.515 263 V HA -0.142 3.979 4.120 0.001 0.000 0.250 263 V C 2.319 178.344 176.094 -0.116 0.000 1.058 263 V CA 1.866 64.177 62.300 0.019 0.000 1.064 263 V CB -0.817 31.068 31.823 0.104 0.000 0.675 263 V HN 0.388 nan 8.190 nan 0.000 0.461 264 A N -0.232 122.500 122.820 -0.147 0.000 1.883 264 A HA -0.279 4.042 4.320 0.001 0.000 0.217 264 A C 2.132 179.549 177.584 -0.279 0.000 1.186 264 A CA 2.231 54.147 52.037 -0.203 0.000 0.624 264 A CB -0.934 17.948 19.000 -0.196 0.000 0.822 264 A HN 0.653 nan 8.150 nan 0.000 0.444 265 D N -0.915 119.279 120.400 -0.342 0.000 2.117 265 D HA -0.128 4.513 4.640 0.001 0.000 0.198 265 D C 2.222 178.354 176.300 -0.281 0.000 0.982 265 D CA 1.347 55.164 54.000 -0.305 0.000 0.828 265 D CB -0.209 40.408 40.800 -0.305 0.000 0.967 265 D HN 0.609 nan 8.370 nan 0.000 0.464 266 Q N 0.333 119.972 119.800 -0.269 0.000 2.062 266 Q HA -0.172 4.169 4.340 0.001 0.000 0.209 266 Q C 2.441 177.928 176.000 -0.856 0.000 0.996 266 Q CA 1.430 56.990 55.803 -0.403 0.000 0.859 266 Q CB -0.152 28.518 28.738 -0.113 0.000 0.920 266 Q HN 0.170 nan 8.270 nan 0.000 0.415 267 V N 0.914 120.334 119.914 -0.824 0.000 2.343 267 V HA -0.275 3.846 4.120 0.001 0.000 0.247 267 V C 2.206 178.044 176.094 -0.426 0.000 1.051 267 V CA 2.125 63.988 62.300 -0.729 0.000 1.036 267 V CB -0.726 30.838 31.823 -0.431 0.000 0.654 267 V HN 0.436 nan 8.190 nan 0.000 0.451 268 E N -0.003 120.012 120.200 -0.309 0.000 2.085 268 E HA -0.326 4.025 4.350 0.001 0.000 0.194 268 E C 2.290 178.781 176.600 -0.180 0.000 0.994 268 E CA 1.847 58.129 56.400 -0.196 0.000 0.801 268 E CB -0.113 29.492 29.700 -0.159 0.000 0.743 268 E HN 0.679 nan 8.360 nan 0.000 0.453 269 Q N -0.579 119.085 119.800 -0.226 0.000 2.172 269 Q HA -0.074 4.267 4.340 0.001 0.000 0.200 269 Q C 1.995 177.889 176.000 -0.177 0.000 0.964 269 Q CA 0.982 56.681 55.803 -0.173 0.000 0.855 269 Q CB -0.038 28.601 28.738 -0.165 0.000 0.918 269 Q HN 0.378 nan 8.270 nan 0.000 0.444 270 A N 0.260 122.896 122.820 -0.307 0.000 1.930 270 A HA -0.162 4.159 4.320 0.001 0.000 0.217 270 A C 1.848 179.381 177.584 -0.084 0.000 1.175 270 A CA 1.043 52.943 52.037 -0.230 0.000 0.627 270 A CB -0.396 18.340 19.000 -0.440 0.000 0.815 270 A HN 0.366 nan 8.150 nan 0.000 0.443 271 I N -0.896 119.630 120.570 -0.074 0.000 2.163 271 I HA -0.188 3.983 4.170 0.001 0.000 0.240 271 I C 2.170 178.337 176.117 0.084 0.000 1.081 271 I CA 0.747 62.080 61.300 0.055 0.000 1.353 271 I CB -0.302 37.717 38.000 0.031 0.000 1.054 271 I HN 0.187 nan 8.210 nan 0.000 0.407 272 L N 0.405 121.632 121.223 0.006 0.000 2.129 272 L HA -0.228 4.113 4.340 0.001 0.000 0.212 272 L C 2.545 179.415 176.870 -0.001 0.000 1.087 272 L CA 1.673 56.516 54.840 0.005 0.000 0.757 272 L CB -0.992 41.047 42.059 -0.034 0.000 0.896 272 L HN 0.173 nan 8.230 nan 0.000 0.434 273 R N -0.604 119.882 120.500 -0.023 0.000 2.070 273 R HA -0.208 4.133 4.340 0.001 0.000 0.232 273 R C 2.428 178.682 176.300 -0.076 0.000 1.138 273 R CA 1.705 57.783 56.100 -0.037 0.000 0.936 273 R CB -0.193 30.091 30.300 -0.027 0.000 0.839 273 R HN 0.148 nan 8.270 nan 0.000 0.429 274 R N -0.646 119.786 120.500 -0.113 0.000 2.148 274 R HA -0.021 4.320 4.340 0.001 0.000 0.227 274 R C -0.415 175.524 176.300 -0.602 0.000 1.103 274 R CA 1.247 57.145 56.100 -0.336 0.000 0.983 274 R CB 0.185 30.271 30.300 -0.357 0.000 0.874 274 R HN 0.147 nan 8.270 nan 0.000 0.451 275 F N 2.135 122.061 119.950 -0.039 0.000 2.691 275 F HA 0.442 4.971 4.527 0.002 0.000 0.371 275 F C -2.151 173.613 175.800 -0.060 0.000 1.159 275 F CA -2.855 55.116 58.000 -0.048 0.000 1.174 275 F CB 1.607 40.576 39.000 -0.051 0.000 1.419 275 F HN -0.054 nan 8.300 nan 0.000 0.514 276 P HA 0.205 nan 4.420 nan 0.000 0.272 276 P C 0.889 178.194 177.300 0.008 0.000 1.230 276 P CA 0.693 63.802 63.100 0.015 0.000 0.788 276 P CB 1.391 33.084 31.700 -0.012 0.000 0.949 277 G N 0.395 109.180 108.800 -0.025 0.000 2.267 277 G HA2 -0.250 3.711 3.960 0.001 0.000 0.257 277 G HA3 -0.250 3.711 3.960 0.001 0.000 0.257 277 G C 0.524 175.362 174.900 -0.103 0.000 0.998 277 G CA 0.348 45.414 45.100 -0.055 0.000 0.620 277 G HN 0.650 nan 8.290 nan 0.000 0.529 278 S N 0.642 116.288 115.700 -0.089 0.000 2.589 278 S HA 0.450 4.921 4.470 0.001 0.000 0.265 278 S C -0.191 174.294 174.600 -0.192 0.000 1.342 278 S CA 0.311 58.415 58.200 -0.159 0.000 1.005 278 S CB 1.335 64.485 63.200 -0.084 0.000 0.909 278 S HN 0.441 nan 8.310 nan 0.000 0.555 279 D N 1.517 121.746 120.400 -0.286 0.000 2.469 279 D HA 0.394 5.035 4.640 0.001 0.000 0.251 279 D C -0.674 175.595 176.300 -0.052 0.000 1.173 279 D CA -0.486 53.397 54.000 -0.196 0.000 0.882 279 D CB 1.210 41.811 40.800 -0.331 0.000 1.129 279 D HN 0.315 nan 8.370 nan 0.000 0.549 280 V N 2.431 122.334 119.914 -0.018 0.000 2.850 280 V HA 0.750 4.871 4.120 0.001 0.000 0.315 280 V C -0.575 175.543 176.094 0.040 0.000 1.064 280 V CA -0.754 61.554 62.300 0.014 0.000 0.979 280 V CB 1.975 33.785 31.823 -0.022 0.000 1.039 280 V HN 0.516 nan 8.190 nan 0.000 0.452 281 I N 3.826 124.430 120.570 0.056 0.000 2.571 281 I HA 0.556 4.727 4.170 0.001 0.000 0.289 281 I C -1.497 174.649 176.117 0.048 0.000 1.115 281 I CA -0.756 60.578 61.300 0.056 0.000 1.045 281 I CB 1.748 39.799 38.000 0.086 0.000 1.238 281 I HN 0.642 nan 8.210 nan 0.000 0.424 282 I N 6.763 127.349 120.570 0.026 0.000 2.377 282 I HA 0.304 4.475 4.170 0.001 0.000 0.293 282 I C -0.528 175.605 176.117 0.028 0.000 0.987 282 I CA -0.469 60.836 61.300 0.009 0.000 1.185 282 I CB 1.105 39.078 38.000 -0.047 0.000 1.341 282 I HN 0.638 nan 8.210 nan 0.000 0.455 283 H N 6.847 125.850 119.070 -0.113 0.000 2.504 283 H HA 0.333 4.890 4.556 0.002 0.000 0.322 283 H C -0.470 174.735 175.328 -0.205 0.000 1.055 283 H CA -0.519 55.399 56.048 -0.217 0.000 1.231 283 H CB 1.035 30.510 29.762 -0.477 0.000 1.417 283 H HN 0.537 nan 8.280 nan 0.000 0.472 284 Q N 4.346 123.776 119.800 -0.618 0.000 2.340 284 Q HA 0.298 4.639 4.340 0.001 0.000 0.259 284 Q C -1.148 174.547 176.000 -0.508 0.000 0.964 284 Q CA -0.839 54.705 55.803 -0.432 0.000 0.900 284 Q CB 1.588 30.219 28.738 -0.179 0.000 1.228 284 Q HN 0.577 nan 8.270 nan 0.000 0.449 285 D N 4.817 125.029 120.400 -0.314 0.000 2.185 285 D HA 0.404 5.045 4.640 0.001 0.000 0.247 285 D C -2.005 174.287 176.300 -0.013 0.000 1.027 285 D CA -1.618 52.317 54.000 -0.108 0.000 0.861 285 D CB 2.165 43.050 40.800 0.141 0.000 1.202 285 D HN 0.301 nan 8.370 nan 0.000 0.453 286 P HA 0.149 nan 4.420 nan 0.000 0.302 286 P C -0.274 177.049 177.300 0.038 0.000 1.393 286 P CA 0.038 63.149 63.100 0.019 0.000 0.818 286 P CB 0.322 32.030 31.700 0.014 0.000 1.974 287 C N -0.934 118.385 119.300 0.031 0.000 2.386 287 C HA 0.783 5.244 4.460 0.001 0.000 0.318 287 C C -0.139 174.864 174.990 0.021 0.000 1.128 287 C CA -0.701 58.335 59.018 0.029 0.000 1.438 287 C CB -0.581 27.173 27.740 0.024 0.000 1.987 287 C HN 0.429 nan 8.230 nan 0.000 0.426 288 S N 0.927 116.639 115.700 0.020 0.000 2.606 288 S HA 0.603 5.074 4.470 0.001 0.000 0.156 288 S C -0.613 173.981 174.600 -0.009 0.000 1.308 288 S CA -0.257 57.952 58.200 0.014 0.000 1.228 288 S CB -0.265 62.954 63.200 0.031 0.000 1.568 288 S HN 1.766 nan 8.310 nan 0.000 0.397 289 V N -2.518 117.377 119.914 -0.031 0.000 3.216 289 V HA 0.795 4.916 4.120 0.001 0.000 0.302 289 V C 0.596 176.659 176.094 -0.052 0.000 1.286 289 V CA -1.101 61.151 62.300 -0.080 0.000 1.048 289 V CB 0.833 32.568 31.823 -0.147 0.000 1.081 289 V HN 0.303 nan 8.190 nan 0.000 0.442 290 V N 0.000 119.879 119.914 -0.059 0.000 2.409 290 V HA 0.000 4.121 4.120 0.001 0.000 0.244 290 V CA 0.000 62.280 62.300 -0.034 0.000 1.235 290 V CB 0.000 31.803 31.823 -0.033 0.000 1.184 290 V HN 0.000 nan 8.190 nan 0.000 0.556