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_C 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 0.000 176.902 176.870 0.054 0.000 1.165 8 L CA 0.000 54.878 54.840 0.063 0.000 0.813 8 L CB 0.000 42.080 42.059 0.035 0.000 0.961 9 V N 0.507 120.461 119.914 0.067 0.000 3.556 9 V HA 0.741 4.866 4.120 0.008 0.000 0.292 9 V C 1.101 177.206 176.094 0.018 0.000 1.030 9 V CA 0.247 62.579 62.300 0.053 0.000 1.009 9 V CB 1.485 33.359 31.823 0.085 0.000 1.242 9 V HN 0.983 nan 8.190 nan 0.000 0.431 10 S N 0.097 115.804 115.700 0.012 0.000 2.745 10 S HA 0.395 4.870 4.470 0.008 0.000 0.292 10 S C 0.773 175.360 174.600 -0.020 0.000 1.127 10 S CA -0.678 57.517 58.200 -0.007 0.000 1.007 10 S CB 0.954 64.152 63.200 -0.003 0.000 1.165 10 S HN 0.464 nan 8.310 nan 0.000 0.544 11 R N 0.178 120.660 120.500 -0.030 0.000 2.397 11 R HA -0.004 4.341 4.340 0.008 0.000 0.213 11 R C 1.794 178.079 176.300 -0.025 0.000 1.102 11 R CA 0.849 56.926 56.100 -0.039 0.000 1.040 11 R CB -1.552 28.725 30.300 -0.039 0.000 0.844 11 R HN 0.793 nan 8.270 nan 0.000 0.478 12 A N 0.117 122.933 122.820 -0.006 0.000 2.239 12 A HA 0.053 4.378 4.320 0.008 0.000 0.209 12 A C 2.164 179.766 177.584 0.031 0.000 1.171 12 A CA 1.045 53.090 52.037 0.013 0.000 0.768 12 A CB -0.201 18.812 19.000 0.021 0.000 0.790 12 A HN 0.304 nan 8.150 nan 0.000 0.478 13 A N 0.888 123.715 122.820 0.011 0.000 1.933 13 A HA -0.124 4.201 4.320 0.008 0.000 0.218 13 A C 2.095 179.671 177.584 -0.014 0.000 1.175 13 A CA 1.561 53.605 52.037 0.012 0.000 0.628 13 A CB -0.650 18.299 19.000 -0.086 0.000 0.814 13 A HN 1.067 nan 8.150 nan 0.000 0.444 14 I N -2.554 117.990 120.570 -0.042 0.000 2.286 14 I HA 0.020 4.195 4.170 0.008 0.000 0.245 14 I C 2.382 178.504 176.117 0.008 0.000 1.104 14 I CA 1.440 62.714 61.300 -0.042 0.000 1.397 14 I CB -0.519 37.452 38.000 -0.049 0.000 1.072 14 I HN 0.185 nan 8.210 nan 0.000 0.417 15 A N 1.657 124.489 122.820 0.021 0.000 1.940 15 A HA -0.256 4.069 4.320 0.008 0.000 0.221 15 A C 2.571 180.202 177.584 0.078 0.000 1.190 15 A CA 2.698 54.759 52.037 0.040 0.000 0.647 15 A CB -1.369 17.651 19.000 0.034 0.000 0.821 15 A HN 0.695 nan 8.150 nan 0.000 0.457 16 A N -1.606 121.284 122.820 0.117 0.000 1.930 16 A HA -0.088 4.237 4.320 0.008 0.000 0.217 16 A C 2.405 180.171 177.584 0.303 0.000 1.175 16 A CA 2.441 54.604 52.037 0.209 0.000 0.627 16 A CB -1.285 17.897 19.000 0.302 0.000 0.815 16 A HN 0.641 nan 8.150 nan 0.000 0.443 17 T N -0.591 114.100 114.554 0.228 0.000 2.833 17 T HA -0.032 4.323 4.350 0.008 0.000 0.269 17 T C 1.924 176.726 174.700 0.170 0.000 1.054 17 T CA 1.971 64.197 62.100 0.210 0.000 1.135 17 T CB -0.497 68.337 68.868 -0.056 0.000 0.869 17 T HN 0.566 nan 8.240 nan 0.000 0.466 18 A N 1.117 124.006 122.820 0.115 0.000 1.908 18 A HA -0.052 4.273 4.320 0.008 0.000 0.218 18 A C 2.290 179.933 177.584 0.097 0.000 1.181 18 A CA 2.123 54.218 52.037 0.095 0.000 0.627 18 A CB -0.691 18.349 19.000 0.066 0.000 0.818 18 A HN 0.607 nan 8.150 nan 0.000 0.445 19 M N -0.382 119.277 119.600 0.098 0.000 2.288 19 M HA 0.143 4.628 4.480 0.008 0.000 0.266 19 M C 2.272 178.617 176.300 0.076 0.000 1.072 19 M CA 1.248 56.592 55.300 0.073 0.000 1.132 19 M CB -0.426 32.208 32.600 0.056 0.000 1.386 19 M HN 0.356 nan 8.290 nan 0.000 0.432 20 A N -0.456 122.444 122.820 0.132 0.000 2.024 20 A HA -0.173 4.152 4.320 0.008 0.000 0.220 20 A C 2.387 180.001 177.584 0.050 0.000 1.164 20 A CA 2.059 54.173 52.037 0.128 0.000 0.643 20 A CB -0.979 18.243 19.000 0.371 0.000 0.806 20 A HN 0.503 nan 8.150 nan 0.000 0.451 21 S N -0.775 114.965 115.700 0.068 0.000 2.383 21 S HA -0.061 4.414 4.470 0.008 0.000 0.227 21 S C 1.481 176.112 174.600 0.053 0.000 1.026 21 S CA 1.217 59.441 58.200 0.040 0.000 0.981 21 S CB -0.332 62.996 63.200 0.214 0.000 0.818 21 S HN 0.263 nan 8.310 nan 0.000 0.472 22 L N 2.437 123.695 121.223 0.058 0.000 2.610 22 L HA 0.227 4.572 4.340 0.008 0.000 0.232 22 L C 1.958 178.835 176.870 0.012 0.000 1.149 22 L CA 0.526 55.390 54.840 0.041 0.000 0.872 22 L CB -0.984 41.096 42.059 0.035 0.000 0.992 22 L HN 0.435 nan 8.230 nan 0.000 0.447 23 L N 0.515 121.734 121.223 -0.007 0.000 2.131 23 L HA -0.142 4.203 4.340 0.008 0.000 0.210 23 L C 2.078 178.936 176.870 -0.020 0.000 1.092 23 L CA 1.649 56.474 54.840 -0.026 0.000 0.759 23 L CB -0.473 41.557 42.059 -0.048 0.000 0.903 23 L HN 0.355 nan 8.230 nan 0.000 0.435 24 L N -0.836 120.376 121.223 -0.018 0.000 2.633 24 L HA -0.125 4.220 4.340 0.008 0.000 0.235 24 L C 2.161 179.048 176.870 0.028 0.000 1.163 24 L CA 1.079 55.926 54.840 0.012 0.000 0.859 24 L CB -1.433 40.655 42.059 0.049 0.000 0.973 24 L HN 0.246 nan 8.230 nan 0.000 0.451 25 L N 1.189 122.421 121.223 0.016 0.000 2.042 25 L HA -0.211 4.134 4.340 0.008 0.000 0.210 25 L C 2.731 179.613 176.870 0.021 0.000 1.076 25 L CA 2.265 57.109 54.840 0.006 0.000 0.749 25 L CB -0.725 41.330 42.059 -0.006 0.000 0.893 25 L HN 0.597 nan 8.230 nan 0.000 0.432 26 I N -3.250 117.335 120.570 0.025 0.000 2.546 26 I HA -0.201 3.974 4.170 0.008 0.000 0.255 26 I C 2.436 178.605 176.117 0.087 0.000 1.163 26 I CA 1.197 62.533 61.300 0.061 0.000 1.457 26 I CB -0.440 37.580 38.000 0.033 0.000 1.092 26 I HN 0.090 nan 8.210 nan 0.000 0.434 27 K N 1.084 121.514 120.400 0.050 0.000 2.148 27 K HA -0.094 4.231 4.320 0.008 0.000 0.204 27 K C 2.131 178.759 176.600 0.046 0.000 1.050 27 K CA 0.989 57.305 56.287 0.048 0.000 0.942 27 K CB -0.004 32.523 32.500 0.046 0.000 0.724 27 K HN 0.379 nan 8.250 nan 0.000 0.446 28 I N 0.775 121.352 120.570 0.013 0.000 2.493 28 I HA -0.220 3.955 4.170 0.008 0.000 0.254 28 I C 1.730 177.784 176.117 -0.106 0.000 1.160 28 I CA 1.084 62.324 61.300 -0.100 0.000 1.445 28 I CB -0.394 37.510 38.000 -0.159 0.000 1.086 28 I HN 0.091 nan 8.210 nan 0.000 0.433 29 F N 1.294 121.188 119.950 -0.094 0.000 2.416 29 F HA 0.148 4.680 4.527 0.008 0.000 0.296 29 F C 2.161 177.895 175.800 -0.110 0.000 1.099 29 F CA 0.747 58.745 58.000 -0.004 0.000 1.427 29 F CB -0.040 38.934 39.000 -0.043 0.000 1.079 29 F HN 0.009 nan 8.300 nan 0.000 0.536 30 A N 0.086 122.884 122.820 -0.037 0.000 2.265 30 A HA 0.051 4.376 4.320 0.008 0.000 0.213 30 A C 0.267 177.737 177.584 -0.189 0.000 1.255 30 A CA -0.302 51.623 52.037 -0.187 0.000 0.862 30 A CB -1.727 17.257 19.000 -0.027 0.000 0.852 30 A HN 0.605 nan 8.150 nan 0.000 0.484 31 W N -2.011 118.981 121.300 -0.513 0.000 2.390 31 W HA 0.608 5.273 4.660 0.009 0.000 0.362 31 W C -0.893 175.305 176.519 -0.535 0.000 1.206 31 W CA -1.402 55.735 57.345 -0.348 0.000 1.355 31 W CB 0.593 29.944 29.460 -0.182 0.000 1.278 31 W HN 0.096 nan 8.180 nan 0.000 0.653 32 W N 4.254 125.000 121.300 -0.924 0.000 3.211 32 W HA 0.233 4.898 4.660 0.009 0.000 0.335 32 W C -0.479 175.531 176.519 -0.849 0.000 1.113 32 W CA -0.844 55.845 57.345 -1.093 0.000 1.235 32 W CB 1.638 30.769 29.460 -0.548 0.000 1.365 32 W HN 0.636 nan 8.180 nan 0.000 0.476 33 Y N 0.749 120.746 120.300 -0.505 0.000 2.701 33 Y HA 0.046 4.601 4.550 0.008 0.000 0.275 33 Y C 1.858 177.621 175.900 -0.229 0.000 1.133 33 Y CA 0.945 58.895 58.100 -0.250 0.000 1.241 33 Y CB 0.510 38.920 38.460 -0.083 0.000 1.389 33 Y HN 0.201 nan 8.280 nan 0.000 0.486 34 T N 0.011 114.302 114.554 -0.439 0.000 3.014 34 T HA 0.066 4.421 4.350 0.008 0.000 0.263 34 T C 1.845 176.076 174.700 -0.781 0.000 1.078 34 T CA 1.032 62.786 62.100 -0.576 0.000 1.135 34 T CB -0.403 68.298 68.868 -0.278 0.000 0.895 34 T HN 0.535 nan 8.240 nan 0.000 0.480 35 G N 1.078 109.137 108.800 -1.235 0.000 2.394 35 G HA2 0.053 4.018 3.960 0.008 0.000 0.214 35 G HA3 0.053 4.018 3.960 0.008 0.000 0.214 35 G C 0.475 174.960 174.900 -0.692 0.000 1.176 35 G CA 0.192 44.487 45.100 -1.342 0.000 0.786 35 G HN 0.469 nan 8.290 nan 0.000 0.533 36 S N -1.204 114.196 115.700 -0.500 0.000 2.668 36 S HA 0.291 4.766 4.470 0.008 0.000 0.277 36 S C -0.740 173.710 174.600 -0.250 0.000 1.170 36 S CA -0.496 57.525 58.200 -0.299 0.000 0.994 36 S CB 2.255 65.348 63.200 -0.180 0.000 1.051 36 S HN 0.251 nan 8.310 nan 0.000 0.484 37 V N 4.366 124.119 119.914 -0.267 0.000 2.266 37 V HA 0.497 4.622 4.120 0.008 0.000 0.240 37 V C -0.142 175.931 176.094 -0.035 0.000 1.225 37 V CA 0.941 63.113 62.300 -0.213 0.000 1.237 37 V CB -0.574 31.094 31.823 -0.258 0.000 1.343 37 V HN 0.794 nan 8.190 nan 0.000 0.496 38 S N 5.582 121.298 115.700 0.025 0.000 2.535 38 S HA 0.730 5.205 4.470 0.008 0.000 0.272 38 S C -1.136 173.519 174.600 0.092 0.000 1.149 38 S CA -0.601 57.629 58.200 0.051 0.000 0.888 38 S CB 1.567 64.775 63.200 0.013 0.000 1.110 38 S HN 0.547 nan 8.310 nan 0.000 0.463 39 I N 3.650 124.277 120.570 0.097 0.000 2.582 39 I HA 0.545 4.720 4.170 0.008 0.000 0.292 39 I C -0.971 175.202 176.117 0.093 0.000 1.066 39 I CA -0.539 60.831 61.300 0.117 0.000 1.053 39 I CB 1.917 39.995 38.000 0.130 0.000 1.241 39 I HN 0.518 nan 8.210 nan 0.000 0.421 40 L N 3.896 125.183 121.223 0.106 0.000 2.216 40 L HA 0.723 5.068 4.340 0.008 0.000 0.260 40 L C 0.909 177.837 176.870 0.097 0.000 1.036 40 L CA -0.036 54.857 54.840 0.088 0.000 0.914 40 L CB 1.718 43.824 42.059 0.079 0.000 1.501 40 L HN 0.628 nan 8.230 nan 0.000 0.485 41 A N -0.270 122.600 122.820 0.083 0.000 2.044 41 A HA 0.344 4.669 4.320 0.008 0.000 0.213 41 A C 1.380 179.012 177.584 0.079 0.000 1.169 41 A CA 0.815 52.898 52.037 0.076 0.000 0.724 41 A CB -0.682 18.360 19.000 0.070 0.000 0.840 41 A HN 0.671 nan 8.150 nan 0.000 0.463 42 A N 0.071 122.945 122.820 0.089 0.000 2.281 42 A HA 0.365 4.689 4.320 0.008 0.000 0.231 42 A C 1.451 179.094 177.584 0.098 0.000 1.317 42 A CA 0.773 52.865 52.037 0.091 0.000 0.959 42 A CB -0.959 18.096 19.000 0.092 0.000 0.900 42 A HN 0.917 nan 8.150 nan 0.000 0.497 43 L N -4.828 116.456 121.223 0.100 0.000 2.556 43 L HA 0.287 4.632 4.340 0.008 0.000 0.226 43 L C 1.282 178.147 176.870 -0.008 0.000 1.089 43 L CA 0.908 55.793 54.840 0.075 0.000 0.864 43 L CB -0.074 42.100 42.059 0.192 0.000 1.067 43 L HN -0.048 nan 8.230 nan 0.000 0.477 44 V N -0.474 119.449 119.914 0.015 0.000 2.795 44 V HA 0.000 4.125 4.120 0.008 0.000 0.243 44 V C 2.183 178.277 176.094 -0.001 0.000 1.069 44 V CA 1.201 63.495 62.300 -0.009 0.000 1.089 44 V CB -0.295 31.526 31.823 -0.004 0.000 0.756 44 V HN 0.367 nan 8.190 nan 0.000 0.471 45 D N 1.514 121.930 120.400 0.026 0.000 2.149 45 D HA -0.177 4.468 4.640 0.008 0.000 0.198 45 D C 2.228 178.571 176.300 0.072 0.000 0.990 45 D CA 1.999 56.028 54.000 0.049 0.000 0.839 45 D CB 0.010 40.861 40.800 0.086 0.000 0.948 45 D HN 0.546 nan 8.370 nan 0.000 0.460 46 S N -1.172 114.570 115.700 0.070 0.000 2.593 46 S HA 0.016 4.491 4.470 0.008 0.000 0.217 46 S C 1.723 176.335 174.600 0.021 0.000 0.966 46 S CA -0.168 58.081 58.200 0.081 0.000 0.914 46 S CB 0.137 63.389 63.200 0.086 0.000 0.776 46 S HN 0.223 nan 8.310 nan 0.000 0.523 47 L N 1.172 122.384 121.223 -0.020 0.000 2.202 47 L HA 0.335 4.680 4.340 0.008 0.000 0.205 47 L C 2.300 179.152 176.870 -0.031 0.000 1.083 47 L CA 0.961 55.771 54.840 -0.051 0.000 0.790 47 L CB -0.489 41.519 42.059 -0.086 0.000 0.942 47 L HN 0.170 nan 8.230 nan 0.000 0.452 48 V N 0.165 120.064 119.914 -0.025 0.000 2.287 48 V HA -0.319 3.806 4.120 0.008 0.000 0.248 48 V C 2.230 178.300 176.094 -0.039 0.000 1.053 48 V CA 2.078 64.356 62.300 -0.035 0.000 1.027 48 V CB -0.714 31.080 31.823 -0.049 0.000 0.646 48 V HN 0.439 nan 8.190 nan 0.000 0.447 49 D N -0.018 120.376 120.400 -0.009 0.000 2.116 49 D HA -0.184 4.461 4.640 0.008 0.000 0.193 49 D C 2.019 178.357 176.300 0.063 0.000 0.998 49 D CA 1.556 55.577 54.000 0.034 0.000 0.836 49 D CB -0.337 40.579 40.800 0.194 0.000 0.951 49 D HN 0.408 nan 8.370 nan 0.000 0.449 50 I N 0.793 121.393 120.570 0.051 0.000 2.118 50 I HA -0.261 3.914 4.170 0.008 0.000 0.241 50 I C 2.526 178.650 176.117 0.012 0.000 1.070 50 I CA 1.664 62.985 61.300 0.034 0.000 1.327 50 I CB -0.652 37.350 38.000 0.002 0.000 1.034 50 I HN 0.062 nan 8.210 nan 0.000 0.405 51 G N 0.218 109.012 108.800 -0.010 0.000 2.511 51 G HA2 -0.269 3.696 3.960 0.008 0.000 0.216 51 G HA3 -0.269 3.696 3.960 0.008 0.000 0.216 51 G C 1.831 176.711 174.900 -0.033 0.000 1.218 51 G CA 1.091 46.177 45.100 -0.023 0.000 0.788 51 G HN 0.517 nan 8.290 nan 0.000 0.560 52 A N 1.051 123.840 122.820 -0.052 0.000 1.870 52 A HA -0.166 4.159 4.320 0.008 0.000 0.219 52 A C 2.660 180.208 177.584 -0.061 0.000 1.224 52 A CA 3.373 55.357 52.037 -0.088 0.000 0.650 52 A CB -1.033 17.884 19.000 -0.138 0.000 0.836 52 A HN 0.735 nan 8.150 nan 0.000 0.454 53 S N -0.685 115.008 115.700 -0.012 0.000 2.561 53 S HA 0.059 4.534 4.470 0.008 0.000 0.225 53 S C 1.545 176.172 174.600 0.045 0.000 0.977 53 S CA 0.900 59.127 58.200 0.045 0.000 0.926 53 S CB -0.175 63.123 63.200 0.165 0.000 0.769 53 S HN 0.431 nan 8.310 nan 0.000 0.533 54 L N 2.722 123.959 121.223 0.023 0.000 2.044 54 L HA 0.013 4.358 4.340 0.008 0.000 0.205 54 L C 2.188 179.054 176.870 -0.006 0.000 1.075 54 L CA 1.912 56.759 54.840 0.012 0.000 0.747 54 L CB -1.682 40.379 42.059 0.004 0.000 0.903 54 L HN 0.191 nan 8.230 nan 0.000 0.435 55 T N 0.173 114.711 114.554 -0.026 0.000 2.635 55 T HA -0.260 4.095 4.350 0.008 0.000 0.267 55 T C 1.764 176.442 174.700 -0.036 0.000 1.040 55 T CA 1.881 63.954 62.100 -0.045 0.000 1.156 55 T CB -0.633 68.189 68.868 -0.076 0.000 0.863 55 T HN 0.414 nan 8.240 nan 0.000 0.430 56 N N 1.188 119.869 118.700 -0.032 0.000 2.094 56 N HA -0.113 4.632 4.740 0.008 0.000 0.191 56 N C 1.753 177.266 175.510 0.006 0.000 1.023 56 N CA 1.092 54.131 53.050 -0.018 0.000 0.857 56 N CB -0.584 37.898 38.487 -0.007 0.000 1.013 56 N HN 0.344 nan 8.380 nan 0.000 0.426 57 L N 0.347 121.581 121.223 0.017 0.000 2.012 57 L HA -0.064 4.281 4.340 0.008 0.000 0.210 57 L C 1.966 178.847 176.870 0.018 0.000 1.073 57 L CA 1.570 56.425 54.840 0.025 0.000 0.748 57 L CB -0.760 41.317 42.059 0.031 0.000 0.891 57 L HN 0.256 nan 8.230 nan 0.000 0.431 58 L N -1.320 119.908 121.223 0.008 0.000 2.046 58 L HA -0.198 4.147 4.340 0.008 0.000 0.208 58 L C 2.455 179.341 176.870 0.025 0.000 1.077 58 L CA 1.225 56.069 54.840 0.008 0.000 0.747 58 L CB -0.790 41.261 42.059 -0.014 0.000 0.896 58 L HN 0.151 nan 8.230 nan 0.000 0.432 59 V N -0.226 119.696 119.914 0.013 0.000 2.407 59 V HA -0.228 3.897 4.120 0.008 0.000 0.248 59 V C 2.519 178.658 176.094 0.075 0.000 1.055 59 V CA 1.719 64.041 62.300 0.037 0.000 1.049 59 V CB -0.456 31.366 31.823 -0.002 0.000 0.662 59 V HN 0.478 nan 8.190 nan 0.000 0.455 60 V N -0.254 119.684 119.914 0.039 0.000 2.358 60 V HA -0.224 3.901 4.120 0.008 0.000 0.246 60 V C 2.442 178.548 176.094 0.020 0.000 1.047 60 V CA 2.287 64.603 62.300 0.027 0.000 1.035 60 V CB -0.863 30.969 31.823 0.014 0.000 0.658 60 V HN 0.444 nan 8.190 nan 0.000 0.452 61 R N -1.182 119.334 120.500 0.027 0.000 2.127 61 R HA -0.194 4.151 4.340 0.008 0.000 0.238 61 R C 2.277 178.577 176.300 0.000 0.000 1.134 61 R CA 2.153 58.260 56.100 0.012 0.000 0.975 61 R CB -0.631 29.680 30.300 0.019 0.000 0.865 61 R HN 0.760 nan 8.270 nan 0.000 0.447 62 Y N 0.052 120.294 120.300 -0.096 0.000 2.200 62 Y HA -0.199 4.357 4.550 0.010 0.000 0.290 62 Y C 2.626 178.422 175.900 -0.174 0.000 1.137 62 Y CA 1.832 59.834 58.100 -0.162 0.000 1.163 62 Y CB -0.282 38.100 38.460 -0.130 0.000 0.988 62 Y HN 0.135 nan 8.280 nan 0.000 0.518 63 S N -0.132 115.532 115.700 -0.060 0.000 2.387 63 S HA -0.158 4.317 4.470 0.008 0.000 0.230 63 S C 1.702 176.238 174.600 -0.107 0.000 1.035 63 S CA 1.457 59.615 58.200 -0.069 0.000 1.014 63 S CB -0.464 62.743 63.200 0.011 0.000 0.836 63 S HN 0.403 nan 8.310 nan 0.000 0.466 64 L N 1.211 122.367 121.223 -0.112 0.000 2.554 64 L HA 0.339 4.684 4.340 0.008 0.000 0.226 64 L C 1.197 178.001 176.870 -0.110 0.000 1.137 64 L CA 0.798 55.588 54.840 -0.083 0.000 0.863 64 L CB -1.575 40.452 42.059 -0.052 0.000 0.985 64 L HN 0.442 nan 8.230 nan 0.000 0.451 65 Q N 0.607 120.260 119.800 -0.244 0.000 2.361 65 Q HA 0.082 4.427 4.340 0.008 0.000 0.276 65 Q C -1.883 174.110 176.000 -0.011 0.000 1.022 65 Q CA -1.169 54.485 55.803 -0.247 0.000 0.898 65 Q CB 0.573 28.917 28.738 -0.656 0.000 1.246 65 Q HN 0.110 nan 8.270 nan 0.000 0.410 66 P HA 0.117 nan 4.420 nan 0.000 0.282 66 P C -1.398 175.991 177.300 0.149 0.000 1.287 66 P CA -0.545 62.604 63.100 0.082 0.000 0.792 66 P CB 0.346 32.066 31.700 0.034 0.000 1.163 67 A N 0.613 123.481 122.820 0.081 0.000 2.598 67 A HA 0.016 4.341 4.320 0.008 0.000 0.239 67 A C 0.285 177.917 177.584 0.080 0.000 1.032 67 A CA 0.786 52.850 52.037 0.045 0.000 0.760 67 A CB -1.107 17.892 19.000 -0.002 0.000 0.946 67 A HN 0.505 nan 8.150 nan 0.000 0.512 68 D N 0.049 120.502 120.400 0.089 0.000 2.564 68 D HA 0.368 5.013 4.640 0.008 0.000 0.273 68 D C 0.946 177.278 176.300 0.053 0.000 1.192 68 D CA -0.128 53.959 54.000 0.146 0.000 1.080 68 D CB 1.030 42.004 40.800 0.290 0.000 1.160 68 D HN 0.543 nan 8.370 nan 0.000 0.607 69 D N -1.403 119.025 120.400 0.046 0.000 2.137 69 D HA -0.071 4.574 4.640 0.008 0.000 0.202 69 D C 0.561 176.828 176.300 -0.054 0.000 0.970 69 D CA 1.000 54.997 54.000 -0.005 0.000 0.837 69 D CB 0.083 40.884 40.800 0.000 0.000 0.981 69 D HN 0.373 nan 8.370 nan 0.000 0.475 70 N N -1.551 117.083 118.700 -0.110 0.000 2.214 70 N HA 0.102 4.847 4.740 0.008 0.000 0.214 70 N C -0.787 174.427 175.510 -0.493 0.000 1.132 70 N CA -0.087 52.813 53.050 -0.250 0.000 0.856 70 N CB 0.063 38.400 38.487 -0.250 0.000 1.020 70 N HN 0.141 nan 8.380 nan 0.000 0.509 71 H N -0.608 118.433 119.070 -0.048 0.000 2.423 71 H HA 0.306 4.866 4.556 0.007 0.000 0.237 71 H C 0.278 175.531 175.328 -0.125 0.000 1.391 71 H CA -0.642 55.324 56.048 -0.136 0.000 1.453 71 H CB 0.840 30.346 29.762 -0.428 0.000 1.484 71 H HN 0.188 nan 8.280 nan 0.000 0.505 72 S N 0.644 116.340 115.700 -0.006 0.000 2.489 72 S HA 0.008 4.483 4.470 0.008 0.000 0.228 72 S C 0.597 175.021 174.600 -0.294 0.000 0.995 72 S CA 0.305 58.423 58.200 -0.137 0.000 0.934 72 S CB 0.005 63.091 63.200 -0.189 0.000 0.771 72 S HN 0.226 nan 8.310 nan 0.000 0.522 73 F N 1.859 121.765 119.950 -0.074 0.000 2.390 73 F HA 0.646 5.173 4.527 0.000 0.000 0.314 73 F C 1.838 177.634 175.800 -0.008 0.000 1.012 73 F CA -0.526 57.435 58.000 -0.064 0.000 1.122 73 F CB -0.676 38.133 39.000 -0.317 0.000 1.829 73 F HN 0.148 nan 8.300 nan 0.000 0.557 74 G N -1.217 107.772 108.800 0.314 0.000 2.590 74 G HA2 0.070 4.035 3.960 0.008 0.000 0.276 74 G HA3 0.070 4.035 3.960 0.008 0.000 0.276 74 G C -0.510 174.310 174.900 -0.134 0.000 1.337 74 G CA -0.121 45.067 45.100 0.147 0.000 1.030 74 G HN 0.736 nan 8.290 nan 0.000 0.534 75 H N -1.159 117.871 119.070 -0.066 0.000 2.674 75 H HA 0.232 4.794 4.556 0.010 0.000 0.274 75 H C 2.223 177.488 175.328 -0.104 0.000 1.121 75 H CA 0.282 56.196 56.048 -0.222 0.000 1.132 75 H CB 0.799 30.252 29.762 -0.516 0.000 1.606 75 H HN 0.553 nan 8.280 nan 0.000 0.558 76 G N 1.528 110.370 108.800 0.070 0.000 2.553 76 G HA2 -0.318 3.647 3.960 0.008 0.000 0.218 76 G HA3 -0.318 3.647 3.960 0.008 0.000 0.218 76 G C 1.629 176.559 174.900 0.049 0.000 1.195 76 G CA 0.688 45.827 45.100 0.064 0.000 0.779 76 G HN 0.236 nan 8.290 nan 0.000 0.577 77 K N 1.057 121.485 120.400 0.046 0.000 2.242 77 K HA -0.207 4.118 4.320 0.008 0.000 0.206 77 K C 2.768 179.389 176.600 0.036 0.000 1.045 77 K CA 1.207 57.510 56.287 0.027 0.000 0.930 77 K CB -0.754 31.753 32.500 0.012 0.000 0.726 77 K HN 0.343 nan 8.250 nan 0.000 0.462 78 A N 1.640 124.504 122.820 0.074 0.000 1.927 78 A HA -0.272 4.053 4.320 0.008 0.000 0.220 78 A C 2.151 179.764 177.584 0.047 0.000 1.185 78 A CA 1.970 54.068 52.037 0.101 0.000 0.639 78 A CB -0.467 18.659 19.000 0.211 0.000 0.820 78 A HN 0.450 nan 8.150 nan 0.000 0.451 79 E N -0.344 119.875 120.200 0.032 0.000 2.038 79 E HA -0.149 4.206 4.350 0.008 0.000 0.195 79 E C 2.395 178.991 176.600 -0.008 0.000 1.000 79 E CA 1.538 57.942 56.400 0.008 0.000 0.803 79 E CB -0.164 29.537 29.700 0.002 0.000 0.750 79 E HN 0.652 nan 8.360 nan 0.000 0.448 80 S N 0.789 116.483 115.700 -0.010 0.000 2.382 80 S HA -0.156 4.319 4.470 0.008 0.000 0.228 80 S C 1.870 176.451 174.600 -0.031 0.000 1.027 80 S CA 0.652 58.837 58.200 -0.026 0.000 0.991 80 S CB -0.178 63.003 63.200 -0.032 0.000 0.823 80 S HN 0.074 nan 8.310 nan 0.000 0.469 81 L N 1.913 123.122 121.223 -0.023 0.000 1.970 81 L HA -0.084 4.261 4.340 0.008 0.000 0.212 81 L C 2.720 179.561 176.870 -0.048 0.000 1.071 81 L CA 1.954 56.775 54.840 -0.032 0.000 0.751 81 L CB -1.489 40.558 42.059 -0.021 0.000 0.889 81 L HN 0.313 nan 8.230 nan 0.000 0.432 82 A N -0.918 121.877 122.820 -0.041 0.000 1.917 82 A HA -0.246 4.079 4.320 0.008 0.000 0.219 82 A C 2.450 179.995 177.584 -0.066 0.000 1.182 82 A CA 2.262 54.263 52.037 -0.060 0.000 0.633 82 A CB -1.046 17.931 19.000 -0.037 0.000 0.819 82 A HN 0.476 nan 8.150 nan 0.000 0.448 83 A N -0.418 122.375 122.820 -0.046 0.000 1.841 83 A HA -0.076 4.249 4.320 0.008 0.000 0.216 83 A C 2.139 179.695 177.584 -0.047 0.000 1.199 83 A CA 1.837 53.849 52.037 -0.041 0.000 0.621 83 A CB -0.900 18.080 19.000 -0.034 0.000 0.835 83 A HN 0.868 nan 8.150 nan 0.000 0.445 84 L N -0.136 121.059 121.223 -0.046 0.000 2.081 84 L HA -0.164 4.180 4.340 0.008 0.000 0.212 84 L C 2.653 179.497 176.870 -0.043 0.000 1.080 84 L CA 2.307 57.124 54.840 -0.039 0.000 0.754 84 L CB -0.887 41.148 42.059 -0.040 0.000 0.893 84 L HN 0.414 nan 8.230 nan 0.000 0.433 85 A N -1.041 121.729 122.820 -0.083 0.000 1.851 85 A HA -0.294 4.031 4.320 0.008 0.000 0.216 85 A C 2.192 179.674 177.584 -0.170 0.000 1.195 85 A CA 2.113 54.055 52.037 -0.158 0.000 0.622 85 A CB -0.684 18.181 19.000 -0.225 0.000 0.831 85 A HN 0.669 nan 8.150 nan 0.000 0.444 86 Q N -0.218 119.500 119.800 -0.137 0.000 2.079 86 Q HA -0.140 4.205 4.340 0.008 0.000 0.200 86 Q C 2.505 178.510 176.000 0.009 0.000 0.974 86 Q CA 1.810 57.557 55.803 -0.092 0.000 0.840 86 Q CB -0.339 28.350 28.738 -0.081 0.000 0.898 86 Q HN 0.856 nan 8.270 nan 0.000 0.430 87 S N 0.491 116.193 115.700 0.003 0.000 2.400 87 S HA -0.192 4.283 4.470 0.008 0.000 0.232 87 S C 1.993 176.628 174.600 0.059 0.000 1.025 87 S CA 1.154 59.366 58.200 0.020 0.000 0.993 87 S CB -0.251 62.948 63.200 -0.002 0.000 0.808 87 S HN 0.258 nan 8.310 nan 0.000 0.478 88 M N -0.249 119.409 119.600 0.097 0.000 2.099 88 M HA 0.081 4.566 4.480 0.008 0.000 0.262 88 M C 2.047 178.482 176.300 0.224 0.000 1.067 88 M CA 1.643 57.034 55.300 0.153 0.000 1.124 88 M CB -0.494 32.219 32.600 0.189 0.000 1.353 88 M HN 0.348 nan 8.290 nan 0.000 0.410 89 F N 0.262 120.189 119.950 -0.040 0.000 2.186 89 F HA -0.170 4.362 4.527 0.009 0.000 0.299 89 F C 2.138 177.912 175.800 -0.043 0.000 1.090 89 F CA 0.708 58.675 58.000 -0.054 0.000 1.307 89 F CB -0.100 38.848 39.000 -0.087 0.000 1.019 89 F HN 0.054 nan 8.300 nan 0.000 0.489 90 I N -1.502 119.161 120.570 0.156 0.000 2.500 90 I HA -0.234 3.941 4.170 0.008 0.000 0.252 90 I C 2.456 178.619 176.117 0.077 0.000 1.142 90 I CA 0.806 62.168 61.300 0.103 0.000 1.451 90 I CB -0.391 37.664 38.000 0.090 0.000 1.093 90 I HN -0.036 nan 8.210 nan 0.000 0.430 91 S N 0.446 116.183 115.700 0.063 0.000 2.474 91 S HA -0.047 4.427 4.470 0.008 0.000 0.235 91 S C 1.953 176.582 174.600 0.048 0.000 0.997 91 S CA 1.229 59.454 58.200 0.043 0.000 0.949 91 S CB -0.336 62.882 63.200 0.028 0.000 0.766 91 S HN 0.567 nan 8.310 nan 0.000 0.517 92 G N 0.320 109.140 108.800 0.034 0.000 2.417 92 G HA2 -0.062 3.903 3.960 0.008 0.000 0.212 92 G HA3 -0.062 3.903 3.960 0.008 0.000 0.212 92 G C 1.542 176.479 174.900 0.061 0.000 1.187 92 G CA 0.729 45.836 45.100 0.011 0.000 0.804 92 G HN 0.539 nan 8.290 nan 0.000 0.534 93 S N 1.151 116.869 115.700 0.030 0.000 2.440 93 S HA -0.041 4.434 4.470 0.008 0.000 0.238 93 S C 2.529 177.239 174.600 0.183 0.000 1.010 93 S CA 1.190 59.431 58.200 0.069 0.000 0.972 93 S CB -0.178 63.048 63.200 0.044 0.000 0.774 93 S HN 0.572 nan 8.310 nan 0.000 0.501 94 A N 0.621 123.533 122.820 0.153 0.000 1.984 94 A HA 0.266 4.591 4.320 0.008 0.000 0.214 94 A C 1.996 179.700 177.584 0.199 0.000 1.173 94 A CA 0.445 52.581 52.037 0.165 0.000 0.673 94 A CB -0.372 18.694 19.000 0.110 0.000 0.830 94 A HN 0.455 nan 8.150 nan 0.000 0.453 95 L N -1.959 119.374 121.223 0.184 0.000 2.131 95 L HA 0.043 4.388 4.340 0.008 0.000 0.206 95 L C 2.213 179.221 176.870 0.231 0.000 1.087 95 L CA 1.228 56.194 54.840 0.210 0.000 0.767 95 L CB -0.276 41.871 42.059 0.146 0.000 0.917 95 L HN 0.415 nan 8.230 nan 0.000 0.441 96 F N -0.163 119.832 119.950 0.075 0.000 2.126 96 F HA -0.275 4.257 4.527 0.008 0.000 0.299 96 F C 1.952 177.783 175.800 0.052 0.000 1.096 96 F CA 1.883 59.911 58.000 0.047 0.000 1.255 96 F CB 0.032 39.046 39.000 0.024 0.000 0.997 96 F HN 0.077 nan 8.300 nan 0.000 0.479 97 L N -1.202 120.191 121.223 0.284 0.000 2.446 97 L HA -0.003 4.342 4.340 0.008 0.000 0.219 97 L C 1.785 178.728 176.870 0.121 0.000 1.116 97 L CA 0.732 55.686 54.840 0.190 0.000 0.844 97 L CB -0.641 41.565 42.059 0.244 0.000 0.970 97 L HN 0.249 nan 8.230 nan 0.000 0.457 98 F N -1.277 118.684 119.950 0.018 0.000 2.270 98 F HA -0.057 4.475 4.527 0.009 0.000 0.295 98 F C 1.816 177.580 175.800 -0.060 0.000 1.087 98 F CA 1.160 59.156 58.000 -0.005 0.000 1.365 98 F CB 0.057 39.069 39.000 0.020 0.000 1.056 98 F HN -0.113 nan 8.300 nan 0.000 0.506 99 L N 0.161 121.252 121.223 -0.220 0.000 2.217 99 L HA -0.089 4.256 4.340 0.008 0.000 0.211 99 L C 2.102 178.741 176.870 -0.385 0.000 1.107 99 L CA 1.584 56.215 54.840 -0.349 0.000 0.783 99 L CB -1.769 40.178 42.059 -0.185 0.000 0.919 99 L HN 0.208 nan 8.230 nan 0.000 0.442 100 T N -0.842 113.487 114.554 -0.375 0.000 2.951 100 T HA -0.042 4.313 4.350 0.008 0.000 0.268 100 T C 1.873 176.253 174.700 -0.533 0.000 1.073 100 T CA 0.949 62.794 62.100 -0.424 0.000 1.134 100 T CB -0.221 68.456 68.868 -0.318 0.000 0.884 100 T HN 0.463 nan 8.240 nan 0.000 0.479 101 G N 2.413 110.978 108.800 -0.393 0.000 2.418 101 G HA2 -0.128 3.837 3.960 0.008 0.000 0.217 101 G HA3 -0.128 3.837 3.960 0.008 0.000 0.217 101 G C 1.478 176.172 174.900 -0.343 0.000 1.158 101 G CA 0.904 45.808 45.100 -0.326 0.000 0.771 101 G HN 0.667 nan 8.290 nan 0.000 0.545 102 I N -1.906 118.405 120.570 -0.431 0.000 3.226 102 I HA 0.152 4.327 4.170 0.008 0.000 0.277 102 I C 2.366 178.337 176.117 -0.244 0.000 1.243 102 I CA 0.400 61.512 61.300 -0.312 0.000 1.459 102 I CB -0.175 37.616 38.000 -0.349 0.000 1.093 102 I HN 0.136 nan 8.210 nan 0.000 0.453 103 Q N 2.713 122.332 119.800 -0.301 0.000 1.917 103 Q HA -0.213 4.132 4.340 0.008 0.000 0.205 103 Q C 1.437 177.355 176.000 -0.136 0.000 0.988 103 Q CA 1.908 57.579 55.803 -0.221 0.000 0.851 103 Q CB -0.295 28.294 28.738 -0.248 0.000 0.916 103 Q HN 0.772 nan 8.270 nan 0.000 0.424 104 H N 0.250 119.272 119.070 -0.079 0.000 2.794 104 H HA 0.163 4.724 4.556 0.008 0.000 0.256 104 H C 0.456 175.758 175.328 -0.042 0.000 1.637 104 H CA -0.326 55.690 56.048 -0.055 0.000 1.222 104 H CB -0.779 28.958 29.762 -0.041 0.000 1.545 104 H HN 0.275 nan 8.280 nan 0.000 0.518 105 L N 2.460 123.680 121.223 -0.006 0.000 2.974 105 L HA 0.044 4.389 4.340 0.008 0.000 0.250 105 L C 0.080 176.952 176.870 0.004 0.000 1.376 105 L CA 0.124 54.978 54.840 0.024 0.000 1.170 105 L CB -0.660 41.398 42.059 -0.002 0.000 1.577 105 L HN 0.620 nan 8.230 nan 0.000 0.429 106 I N -0.885 119.701 120.570 0.027 0.000 6.679 106 I HA -0.387 3.788 4.170 0.008 0.000 0.126 106 I C 1.206 177.292 176.117 -0.050 0.000 1.811 106 I CA 0.223 61.503 61.300 -0.033 0.000 2.117 106 I CB -1.753 36.173 38.000 -0.123 0.000 3.492 106 I HN 0.418 nan 8.210 nan 0.000 0.193 107 S N 0.253 115.946 115.700 -0.012 0.000 2.356 107 S HA 0.058 4.533 4.470 0.008 0.000 0.219 107 S C 0.048 174.643 174.600 -0.008 0.000 1.036 107 S CA 1.199 59.388 58.200 -0.018 0.000 0.965 107 S CB -0.448 62.740 63.200 -0.019 0.000 0.864 107 S HN 0.546 nan 8.310 nan 0.000 0.471 108 P HA 0.200 nan 4.420 nan 0.000 0.196 108 P C 0.295 177.592 177.300 -0.006 0.000 1.130 108 P CA 0.957 64.059 63.100 0.003 0.000 0.860 108 P CB -0.080 31.626 31.700 0.011 0.000 0.705 109 T N -2.949 111.600 114.554 -0.009 0.000 2.927 109 T HA 0.304 4.659 4.350 0.008 0.000 0.350 109 T C -3.151 171.519 174.700 -0.049 0.000 1.746 109 T CA -1.205 60.885 62.100 -0.017 0.000 1.081 109 T CB 0.309 69.171 68.868 -0.010 0.000 1.551 109 T HN -0.257 nan 8.240 nan 0.000 0.489 110 P HA 0.202 nan 4.420 nan 0.000 0.257 110 P C 0.661 177.909 177.300 -0.087 0.000 1.227 110 P CA 0.007 63.055 63.100 -0.086 0.000 0.981 110 P CB -0.010 31.654 31.700 -0.060 0.000 1.044 111 M N 0.394 119.919 119.600 -0.124 0.000 2.516 111 M HA 0.018 4.502 4.480 0.008 0.000 0.259 111 M C 0.536 176.788 176.300 -0.080 0.000 1.146 111 M CA 0.789 56.035 55.300 -0.089 0.000 1.122 111 M CB -0.493 32.055 32.600 -0.086 0.000 1.341 111 M HN 0.069 nan 8.290 nan 0.000 0.478 112 T N 1.764 116.257 114.554 -0.101 0.000 4.647 112 T HA 0.033 4.387 4.350 0.008 0.000 0.224 112 T C 0.612 175.277 174.700 -0.059 0.000 0.928 112 T CA 0.133 62.190 62.100 -0.072 0.000 0.969 112 T CB -0.291 68.533 68.868 -0.074 0.000 1.425 112 T HN 0.177 nan 8.240 nan 0.000 1.045 113 D N 1.461 121.832 120.400 -0.048 0.000 2.277 113 D HA 0.059 4.704 4.640 0.008 0.000 0.209 113 D C -1.485 174.796 176.300 -0.032 0.000 0.970 113 D CA -0.001 53.974 54.000 -0.042 0.000 0.874 113 D CB -0.928 39.850 40.800 -0.036 0.000 0.982 113 D HN 0.334 nan 8.370 nan 0.000 0.504 114 P HA 0.099 nan 4.420 nan 0.000 0.257 114 P C 0.620 177.910 177.300 -0.017 0.000 1.189 114 P CA 0.320 63.410 63.100 -0.017 0.000 0.780 114 P CB 0.394 32.087 31.700 -0.010 0.000 0.772 115 G N 3.454 112.243 108.800 -0.018 0.000 3.325 115 G HA2 0.216 4.181 3.960 0.008 0.000 0.242 115 G HA3 0.216 4.181 3.960 0.008 0.000 0.242 115 G C 0.414 175.308 174.900 -0.010 0.000 1.120 115 G CA -0.460 44.630 45.100 -0.017 0.000 1.778 115 G HN 0.531 nan 8.290 nan 0.000 0.610 116 V N -1.394 118.516 119.914 -0.005 0.000 2.788 116 V HA 0.456 4.581 4.120 0.008 0.000 0.307 116 V C 1.284 177.381 176.094 0.005 0.000 1.069 116 V CA -0.592 61.708 62.300 0.001 0.000 1.173 116 V CB 0.255 32.083 31.823 0.009 0.000 0.925 116 V HN 0.379 nan 8.190 nan 0.000 0.492 117 G N 2.606 111.410 108.800 0.006 0.000 2.515 117 G HA2 0.044 4.009 3.960 0.008 0.000 0.293 117 G HA3 0.044 4.009 3.960 0.008 0.000 0.293 117 G C 0.597 175.509 174.900 0.019 0.000 0.686 117 G CA 0.528 45.635 45.100 0.011 0.000 1.463 117 G HN 1.269 nan 8.290 nan 0.000 0.310 118 V N 5.333 125.255 119.914 0.014 0.000 3.510 118 V HA -0.080 4.045 4.120 0.008 0.000 0.270 118 V C 2.377 178.484 176.094 0.022 0.000 1.201 118 V CA 0.922 63.232 62.300 0.017 0.000 1.166 118 V CB -0.546 31.281 31.823 0.006 0.000 0.825 118 V HN 0.813 nan 8.190 nan 0.000 0.484 119 I N -0.387 120.198 120.570 0.025 0.000 2.700 119 I HA -0.101 4.074 4.170 0.008 0.000 0.261 119 I C 2.141 178.281 176.117 0.038 0.000 1.219 119 I CA 2.192 63.511 61.300 0.031 0.000 1.463 119 I CB -1.650 36.370 38.000 0.035 0.000 1.092 119 I HN 0.332 nan 8.210 nan 0.000 0.452 120 V N 1.208 121.147 119.914 0.041 0.000 2.244 120 V HA -0.197 3.928 4.120 0.008 0.000 0.244 120 V C 2.891 179.012 176.094 0.046 0.000 1.042 120 V CA 2.527 64.855 62.300 0.046 0.000 1.006 120 V CB -2.234 29.623 31.823 0.056 0.000 0.641 120 V HN 0.566 nan 8.190 nan 0.000 0.446 121 T N 0.605 115.185 114.554 0.044 0.000 2.962 121 T HA -0.116 4.239 4.350 0.008 0.000 0.270 121 T C 1.873 176.596 174.700 0.039 0.000 1.088 121 T CA 1.790 63.916 62.100 0.045 0.000 1.127 121 T CB -0.930 67.963 68.868 0.042 0.000 0.883 121 T HN 0.793 nan 8.240 nan 0.000 0.493 122 I N -0.648 119.941 120.570 0.032 0.000 2.333 122 I HA 0.076 4.251 4.170 0.008 0.000 0.246 122 I C 2.368 178.503 176.117 0.030 0.000 1.106 122 I CA 0.506 61.824 61.300 0.029 0.000 1.411 122 I CB -0.764 37.250 38.000 0.022 0.000 1.082 122 I HN 0.024 nan 8.210 nan 0.000 0.420 123 V N 2.118 122.052 119.914 0.032 0.000 2.343 123 V HA -0.256 3.869 4.120 0.008 0.000 0.247 123 V C 3.179 179.293 176.094 0.034 0.000 1.051 123 V CA 2.016 64.334 62.300 0.031 0.000 1.036 123 V CB -1.143 30.699 31.823 0.032 0.000 0.654 123 V HN 0.606 nan 8.190 nan 0.000 0.451 124 A N -0.198 122.647 122.820 0.041 0.000 1.884 124 A HA -0.286 4.039 4.320 0.008 0.000 0.219 124 A C 2.215 179.827 177.584 0.046 0.000 1.197 124 A CA 2.458 54.525 52.037 0.049 0.000 0.637 124 A CB -0.767 18.269 19.000 0.060 0.000 0.827 124 A HN 0.448 nan 8.150 nan 0.000 0.450 125 L N -0.979 120.270 121.223 0.044 0.000 1.971 125 L HA -0.222 4.123 4.340 0.008 0.000 0.215 125 L C 2.515 179.406 176.870 0.034 0.000 1.072 125 L CA 2.121 56.987 54.840 0.043 0.000 0.758 125 L CB -0.348 41.735 42.059 0.041 0.000 0.889 125 L HN 0.520 nan 8.230 nan 0.000 0.433 126 I N -0.749 119.838 120.570 0.028 0.000 2.264 126 I HA -0.389 3.786 4.170 0.008 0.000 0.248 126 I C 2.340 178.465 176.117 0.014 0.000 1.111 126 I CA 1.708 63.021 61.300 0.021 0.000 1.382 126 I CB 0.010 38.021 38.000 0.019 0.000 1.060 126 I HN 0.611 nan 8.210 nan 0.000 0.418 127 C N -2.265 117.042 119.300 0.012 0.000 2.590 127 C HA 0.145 4.610 4.460 0.008 0.000 0.272 127 C C 2.567 177.547 174.990 -0.017 0.000 1.338 127 C CA 0.272 59.288 59.018 -0.003 0.000 1.746 127 C CB -1.305 26.434 27.740 -0.002 0.000 2.020 127 C HN 0.368 nan 8.230 nan 0.000 0.531 128 T N 2.276 116.829 114.554 -0.001 0.000 2.851 128 T HA 0.034 4.389 4.350 0.008 0.000 0.262 128 T C 1.876 176.581 174.700 0.009 0.000 1.043 128 T CA 1.194 63.288 62.100 -0.009 0.000 1.140 128 T CB -0.182 68.712 68.868 0.044 0.000 0.872 128 T HN 0.378 nan 8.240 nan 0.000 0.446 129 I N 1.765 122.351 120.570 0.027 0.000 2.151 129 I HA -0.168 4.007 4.170 0.008 0.000 0.243 129 I C 2.361 178.499 176.117 0.036 0.000 1.080 129 I CA 1.388 62.710 61.300 0.037 0.000 1.339 129 I CB -1.013 37.007 38.000 0.034 0.000 1.039 129 I HN 0.217 nan 8.210 nan 0.000 0.409 130 I N 0.367 120.949 120.570 0.020 0.000 2.127 130 I HA -0.309 3.866 4.170 0.008 0.000 0.241 130 I C 2.719 178.865 176.117 0.048 0.000 1.075 130 I CA 1.484 62.796 61.300 0.020 0.000 1.334 130 I CB -1.171 36.824 38.000 -0.008 0.000 1.040 130 I HN 0.253 nan 8.210 nan 0.000 0.405 131 L N 0.476 121.707 121.223 0.014 0.000 1.955 131 L HA -0.225 4.120 4.340 0.008 0.000 0.213 131 L C 2.711 179.632 176.870 0.084 0.000 1.072 131 L CA 1.556 56.408 54.840 0.020 0.000 0.755 131 L CB -0.281 41.676 42.059 -0.170 0.000 0.888 131 L HN -0.006 nan 8.230 nan 0.000 0.432 132 V N -0.378 119.567 119.914 0.051 0.000 2.428 132 V HA -0.354 3.771 4.120 0.008 0.000 0.255 132 V C 2.552 178.714 176.094 0.114 0.000 1.080 132 V CA 2.158 64.515 62.300 0.095 0.000 1.083 132 V CB -0.522 31.361 31.823 0.100 0.000 0.665 132 V HN 0.459 nan 8.190 nan 0.000 0.461 133 S N -1.059 114.717 115.700 0.127 0.000 2.406 133 S HA -0.039 4.436 4.470 0.008 0.000 0.224 133 S C 1.682 176.421 174.600 0.232 0.000 1.030 133 S CA 1.006 59.296 58.200 0.150 0.000 0.958 133 S CB -0.309 62.962 63.200 0.118 0.000 0.811 133 S HN 0.602 nan 8.310 nan 0.000 0.489 134 F N 2.859 122.867 119.950 0.096 0.000 2.134 134 F HA -0.127 4.406 4.527 0.009 0.000 0.299 134 F C 2.276 178.199 175.800 0.206 0.000 1.097 134 F CA 1.492 59.585 58.000 0.156 0.000 1.264 134 F CB -0.734 38.319 39.000 0.088 0.000 1.001 134 F HN 0.175 nan 8.300 nan 0.000 0.479 135 Q N -0.050 119.760 119.800 0.016 0.000 2.045 135 Q HA -0.245 4.100 4.340 0.008 0.000 0.206 135 Q C 2.466 178.441 176.000 -0.043 0.000 0.991 135 Q CA 1.928 57.690 55.803 -0.069 0.000 0.851 135 Q CB -0.394 28.374 28.738 0.049 0.000 0.911 135 Q HN 0.383 nan 8.270 nan 0.000 0.418 136 R N -0.482 120.048 120.500 0.051 0.000 2.127 136 R HA -0.202 4.143 4.340 0.008 0.000 0.238 136 R C 1.908 178.247 176.300 0.066 0.000 1.134 136 R CA 1.471 57.608 56.100 0.061 0.000 0.975 136 R CB -0.326 30.033 30.300 0.097 0.000 0.865 136 R HN 0.411 nan 8.270 nan 0.000 0.447 137 W N 0.953 122.207 121.300 -0.077 0.000 2.355 137 W HA -0.203 4.463 4.660 0.010 0.000 0.309 137 W C 1.839 178.277 176.519 -0.135 0.000 1.206 137 W CA 1.502 58.802 57.345 -0.076 0.000 1.284 137 W CB -0.326 29.125 29.460 -0.016 0.000 1.145 137 W HN -0.166 nan 8.180 nan 0.000 0.502 138 V N -0.535 119.147 119.914 -0.385 0.000 2.427 138 V HA -0.266 3.859 4.120 0.008 0.000 0.248 138 V C 2.083 177.968 176.094 -0.349 0.000 1.051 138 V CA 1.706 63.696 62.300 -0.517 0.000 1.048 138 V CB -1.759 29.796 31.823 -0.448 0.000 0.666 138 V HN 0.092 nan 8.190 nan 0.000 0.456 139 V N 0.388 120.172 119.914 -0.216 0.000 2.332 139 V HA -0.302 3.823 4.120 0.008 0.000 0.248 139 V C 2.754 178.758 176.094 -0.149 0.000 1.055 139 V CA 2.691 64.909 62.300 -0.138 0.000 1.038 139 V CB -0.866 30.917 31.823 -0.066 0.000 0.651 139 V HN 0.514 nan 8.190 nan 0.000 0.450 140 R N -0.443 119.953 120.500 -0.172 0.000 2.066 140 R HA -0.119 4.226 4.340 0.008 0.000 0.232 140 R C 2.610 178.771 176.300 -0.232 0.000 1.131 140 R CA 1.161 57.167 56.100 -0.157 0.000 0.955 140 R CB -0.113 30.126 30.300 -0.101 0.000 0.851 140 R HN 0.320 nan 8.270 nan 0.000 0.432 141 R N -0.318 119.930 120.500 -0.419 0.000 2.075 141 R HA -0.038 4.307 4.340 0.008 0.000 0.232 141 R C 0.858 176.990 176.300 -0.279 0.000 1.126 141 R CA 1.307 57.143 56.100 -0.440 0.000 0.963 141 R CB -0.452 29.376 30.300 -0.788 0.000 0.858 141 R HN 0.207 nan 8.270 nan 0.000 0.435 142 T N -0.118 114.283 114.554 -0.255 0.000 3.011 142 T HA 0.134 4.489 4.350 0.008 0.000 0.303 142 T C 0.205 174.827 174.700 -0.130 0.000 0.997 142 T CA -0.636 61.363 62.100 -0.168 0.000 1.007 142 T CB 1.539 70.310 68.868 -0.162 0.000 1.017 142 T HN -0.103 nan 8.240 nan 0.000 0.443 143 Q N 2.331 122.078 119.800 -0.089 0.000 2.594 143 Q HA 0.003 4.348 4.340 0.008 0.000 0.219 143 Q C 0.924 176.890 176.000 -0.056 0.000 0.980 143 Q CA 0.200 55.964 55.803 -0.065 0.000 0.962 143 Q CB -0.490 28.223 28.738 -0.043 0.000 0.987 143 Q HN 0.782 nan 8.270 nan 0.000 0.553 144 S N 1.246 116.906 115.700 -0.067 0.000 3.448 144 S HA -0.126 4.349 4.470 0.008 0.000 0.408 144 S C 1.405 175.983 174.600 -0.036 0.000 1.128 144 S CA -0.180 57.989 58.200 -0.051 0.000 1.339 144 S CB 0.211 63.375 63.200 -0.060 0.000 0.915 144 S HN 0.275 nan 8.310 nan 0.000 0.546 145 Q N 4.165 123.948 119.800 -0.029 0.000 2.082 145 Q HA -0.281 4.064 4.340 0.008 0.000 0.211 145 Q C 2.493 178.481 176.000 -0.019 0.000 1.002 145 Q CA 2.190 57.979 55.803 -0.023 0.000 0.868 145 Q CB -0.900 27.823 28.738 -0.023 0.000 0.931 145 Q HN 0.980 nan 8.270 nan 0.000 0.414 146 A N 0.532 123.341 122.820 -0.018 0.000 1.883 146 A HA -0.161 4.164 4.320 0.008 0.000 0.217 146 A C 2.261 179.843 177.584 -0.004 0.000 1.186 146 A CA 2.265 54.295 52.037 -0.012 0.000 0.624 146 A CB -0.898 18.097 19.000 -0.008 0.000 0.822 146 A HN 0.363 nan 8.150 nan 0.000 0.444 147 V N -1.601 118.309 119.914 -0.008 0.000 2.719 147 V HA -0.074 4.051 4.120 0.008 0.000 0.252 147 V C 2.270 178.375 176.094 0.019 0.000 1.065 147 V CA 2.042 64.345 62.300 0.005 0.000 1.086 147 V CB -0.867 30.940 31.823 -0.027 0.000 0.700 147 V HN 0.560 nan 8.190 nan 0.000 0.467 148 R N 0.844 121.346 120.500 0.002 0.000 2.073 148 R HA -0.065 4.280 4.340 0.008 0.000 0.234 148 R C 2.348 178.664 176.300 0.027 0.000 1.134 148 R CA 1.904 58.011 56.100 0.012 0.000 0.952 148 R CB -0.746 29.552 30.300 -0.003 0.000 0.850 148 R HN 0.584 nan 8.270 nan 0.000 0.433 149 A N 0.832 123.661 122.820 0.014 0.000 1.865 149 A HA -0.233 4.092 4.320 0.008 0.000 0.217 149 A C 1.900 179.503 177.584 0.032 0.000 1.191 149 A CA 1.990 54.034 52.037 0.012 0.000 0.623 149 A CB -0.882 18.113 19.000 -0.009 0.000 0.826 149 A HN 0.526 nan 8.150 nan 0.000 0.444 150 D N -0.983 119.443 120.400 0.043 0.000 2.178 150 D HA -0.173 4.472 4.640 0.008 0.000 0.201 150 D C 1.866 178.267 176.300 0.169 0.000 0.980 150 D CA 1.503 55.549 54.000 0.076 0.000 0.842 150 D CB -0.228 40.641 40.800 0.115 0.000 0.948 150 D HN 0.472 nan 8.370 nan 0.000 0.472 151 M N -0.633 119.070 119.600 0.172 0.000 2.132 151 M HA -0.124 4.361 4.480 0.008 0.000 0.263 151 M C 1.911 178.308 176.300 0.161 0.000 1.065 151 M CA 0.897 56.328 55.300 0.217 0.000 1.122 151 M CB -0.111 32.569 32.600 0.134 0.000 1.365 151 M HN 0.148 nan 8.290 nan 0.000 0.411 152 L N 0.363 121.645 121.223 0.097 0.000 2.013 152 L HA -0.286 4.059 4.340 0.008 0.000 0.212 152 L C 2.382 179.290 176.870 0.065 0.000 1.073 152 L CA 2.574 57.458 54.840 0.073 0.000 0.753 152 L CB -1.220 40.863 42.059 0.041 0.000 0.890 152 L HN 0.512 nan 8.230 nan 0.000 0.432 153 H N -1.702 117.339 119.070 -0.047 0.000 2.319 153 H HA -0.238 4.322 4.556 0.008 0.000 0.299 153 H C 2.051 177.323 175.328 -0.093 0.000 1.092 153 H CA 2.469 58.442 56.048 -0.124 0.000 1.302 153 H CB -0.607 28.987 29.762 -0.281 0.000 1.373 153 H HN 0.523 nan 8.280 nan 0.000 0.497 154 Y N 0.520 120.748 120.300 -0.120 0.000 2.274 154 Y HA -0.208 4.347 4.550 0.008 0.000 0.290 154 Y C 2.817 178.663 175.900 -0.090 0.000 1.145 154 Y CA 1.170 59.184 58.100 -0.144 0.000 1.203 154 Y CB -0.126 38.342 38.460 0.014 0.000 0.984 154 Y HN 0.362 nan 8.280 nan 0.000 0.533 155 Q N -0.652 119.215 119.800 0.112 0.000 2.181 155 Q HA -0.181 4.164 4.340 0.008 0.000 0.205 155 Q C 2.365 178.407 176.000 0.071 0.000 0.980 155 Q CA 1.643 57.508 55.803 0.103 0.000 0.862 155 Q CB -0.167 28.649 28.738 0.129 0.000 0.905 155 Q HN 0.332 nan 8.270 nan 0.000 0.429 156 S N 0.469 116.170 115.700 0.001 0.000 2.414 156 S HA -0.103 4.372 4.470 0.008 0.000 0.227 156 S C 1.116 175.700 174.600 -0.027 0.000 1.022 156 S CA 0.968 59.171 58.200 0.004 0.000 0.958 156 S CB -0.032 63.166 63.200 -0.004 0.000 0.797 156 S HN 0.353 nan 8.310 nan 0.000 0.493 157 D N 1.045 121.371 120.400 -0.123 0.000 2.178 157 D HA -0.024 4.621 4.640 0.008 0.000 0.202 157 D C 1.848 178.173 176.300 0.042 0.000 0.974 157 D CA 0.511 54.486 54.000 -0.042 0.000 0.841 157 D CB -0.380 40.399 40.800 -0.036 0.000 0.953 157 D HN 0.153 nan 8.370 nan 0.000 0.478 158 V N 0.610 120.559 119.914 0.057 0.000 2.594 158 V HA -0.162 3.963 4.120 0.008 0.000 0.253 158 V C 1.184 177.320 176.094 0.070 0.000 1.069 158 V CA 0.825 63.166 62.300 0.068 0.000 1.082 158 V CB -0.349 31.519 31.823 0.074 0.000 0.680 158 V HN 0.167 nan 8.190 nan 0.000 0.469 159 M N 0.569 120.213 119.600 0.074 0.000 3.593 159 M HA 0.160 4.645 4.480 0.008 0.000 0.204 159 M C -0.184 176.177 176.300 0.101 0.000 1.569 159 M CA 0.910 56.264 55.300 0.091 0.000 1.694 159 M CB -0.487 32.172 32.600 0.099 0.000 1.149 159 M HN 0.186 nan 8.290 nan 0.000 0.552 160 M N 1.089 120.745 119.600 0.092 0.000 2.311 160 M HA 0.388 4.873 4.480 0.008 0.000 0.325 160 M C -0.527 175.822 176.300 0.082 0.000 1.061 160 M CA -0.064 55.286 55.300 0.084 0.000 0.957 160 M CB 1.081 33.722 32.600 0.069 0.000 1.646 160 M HN 0.094 nan 8.290 nan 0.000 0.434 161 N N 3.111 121.854 118.700 0.071 0.000 3.228 161 N HA 0.355 5.100 4.740 0.008 0.000 0.289 161 N C 0.246 175.756 175.510 0.001 0.000 1.419 161 N CA -0.054 53.019 53.050 0.039 0.000 1.088 161 N CB 0.824 39.326 38.487 0.026 0.000 1.357 161 N HN 0.884 nan 8.380 nan 0.000 0.504 162 G N -0.516 108.290 108.800 0.009 0.000 3.424 162 G HA2 0.288 4.253 3.960 0.008 0.000 0.263 162 G HA3 0.288 4.253 3.960 0.008 0.000 0.263 162 G C 0.658 175.546 174.900 -0.019 0.000 1.310 162 G CA -0.204 44.891 45.100 -0.007 0.000 1.089 162 G HN 0.382 nan 8.290 nan 0.000 0.534 163 A N 0.473 123.271 122.820 -0.036 0.000 2.610 163 A HA 0.476 4.801 4.320 0.008 0.000 0.291 163 A C 0.585 178.070 177.584 -0.165 0.000 1.116 163 A CA -0.497 51.505 52.037 -0.058 0.000 0.963 163 A CB -0.267 18.737 19.000 0.007 0.000 1.220 163 A HN 0.582 nan 8.150 nan 0.000 0.530 164 I N -0.940 119.531 120.570 -0.165 0.000 2.396 164 I HA 0.455 4.630 4.170 0.008 0.000 0.289 164 I C -0.205 175.803 176.117 -0.181 0.000 1.056 164 I CA -0.364 60.804 61.300 -0.220 0.000 1.365 164 I CB 0.235 38.133 38.000 -0.170 0.000 1.407 164 I HN 0.076 nan 8.210 nan 0.000 0.509 165 L N 6.445 127.539 121.223 -0.215 0.000 2.540 165 L HA 0.012 4.357 4.340 0.008 0.000 0.276 165 L C 1.055 177.826 176.870 -0.164 0.000 1.212 165 L CA -0.073 54.659 54.840 -0.180 0.000 0.893 165 L CB 0.349 42.283 42.059 -0.209 0.000 1.138 165 L HN 0.838 nan 8.230 nan 0.000 0.491 166 L N 1.450 122.595 121.223 -0.130 0.000 2.685 166 L HA 0.445 4.790 4.340 0.008 0.000 0.235 166 L C 1.871 178.671 176.870 -0.117 0.000 1.070 166 L CA 1.050 55.821 54.840 -0.116 0.000 0.888 166 L CB -0.255 41.754 42.059 -0.083 0.000 1.203 166 L HN 0.520 nan 8.230 nan 0.000 0.499 167 A N 0.566 123.320 122.820 -0.109 0.000 1.850 167 A HA 0.180 4.505 4.320 0.008 0.000 0.212 167 A C 2.114 179.606 177.584 -0.155 0.000 1.208 167 A CA 1.244 53.222 52.037 -0.098 0.000 0.609 167 A CB -0.688 18.277 19.000 -0.059 0.000 0.860 167 A HN 0.302 nan 8.150 nan 0.000 0.448 168 L N -0.839 120.277 121.223 -0.179 0.000 2.217 168 L HA 0.044 4.389 4.340 0.008 0.000 0.211 168 L C 1.993 178.632 176.870 -0.385 0.000 1.107 168 L CA 1.694 56.359 54.840 -0.292 0.000 0.783 168 L CB -2.129 39.798 42.059 -0.219 0.000 0.919 168 L HN 0.673 nan 8.230 nan 0.000 0.442 169 G N 0.043 108.673 108.800 -0.285 0.000 2.611 169 G HA2 -0.383 3.582 3.960 0.008 0.000 0.301 169 G HA3 -0.383 3.582 3.960 0.008 0.000 0.301 169 G C 0.622 175.328 174.900 -0.322 0.000 1.233 169 G CA 0.511 45.444 45.100 -0.278 0.000 0.993 169 G HN 0.190 nan 8.290 nan 0.000 0.553 170 L N 0.248 121.265 121.223 -0.343 0.000 1.922 170 L HA 0.540 4.885 4.340 0.008 0.000 0.224 170 L C 1.581 178.149 176.870 -0.504 0.000 1.109 170 L CA 2.065 56.678 54.840 -0.378 0.000 1.405 170 L CB -0.854 40.987 42.059 -0.365 0.000 1.179 170 L HN 0.814 nan 8.230 nan 0.000 0.700 171 S N -3.191 112.158 115.700 -0.586 0.000 2.565 171 S HA 0.268 4.743 4.470 0.008 0.000 0.274 171 S C -1.790 172.512 174.600 -0.495 0.000 1.144 171 S CA -0.877 56.950 58.200 -0.621 0.000 0.849 171 S CB 0.780 63.568 63.200 -0.686 0.000 1.103 171 S HN 0.199 nan 8.310 nan 0.000 0.455 172 W N 2.701 123.904 121.300 -0.163 0.000 2.417 172 W HA 0.095 4.760 4.660 0.008 0.000 0.332 172 W C -0.129 176.398 176.519 0.013 0.000 1.413 172 W CA -0.088 57.237 57.345 -0.034 0.000 1.299 172 W CB -0.415 29.072 29.460 0.046 0.000 1.304 172 W HN 0.656 nan 8.180 nan 0.000 0.565 173 Y N 2.005 122.444 120.300 0.232 0.000 2.811 173 Y HA 0.110 4.665 4.550 0.008 0.000 0.334 173 Y C 1.468 177.487 175.900 0.199 0.000 1.247 173 Y CA 2.509 60.711 58.100 0.171 0.000 1.526 173 Y CB 0.325 38.857 38.460 0.120 0.000 1.284 173 Y HN 0.701 nan 8.280 nan 0.000 0.586 174 G N 1.909 110.931 108.800 0.371 0.000 2.699 174 G HA2 -0.258 3.707 3.960 0.008 0.000 0.198 174 G HA3 -0.258 3.707 3.960 0.008 0.000 0.198 174 G C -0.605 174.497 174.900 0.338 0.000 1.033 174 G CA -0.202 45.084 45.100 0.309 0.000 0.728 174 G HN 0.637 nan 8.290 nan 0.000 0.484 175 W N 6.168 127.512 121.300 0.073 0.000 2.317 175 W HA 0.597 5.262 4.660 0.008 0.000 0.290 175 W C 0.471 176.919 176.519 -0.118 0.000 0.937 175 W CA -1.624 55.698 57.345 -0.038 0.000 1.790 175 W CB -0.659 28.792 29.460 -0.014 0.000 1.847 175 W HN 0.526 nan 8.180 nan 0.000 0.411 176 H N 1.841 120.913 119.070 0.002 0.000 2.836 176 H HA 0.474 5.035 4.556 0.008 0.000 0.368 176 H C -0.767 174.388 175.328 -0.288 0.000 1.164 176 H CA -0.140 55.796 56.048 -0.187 0.000 1.425 176 H CB 1.057 30.789 29.762 -0.050 0.000 1.414 176 H HN 0.471 nan 8.280 nan 0.000 0.614 177 R N 0.766 121.153 120.500 -0.188 0.000 2.604 177 R HA 0.606 4.951 4.340 0.008 0.000 0.270 177 R C -1.740 174.481 176.300 -0.131 0.000 1.052 177 R CA -0.191 55.777 56.100 -0.221 0.000 0.902 177 R CB 2.120 32.179 30.300 -0.403 0.000 1.233 177 R HN 0.942 nan 8.270 nan 0.000 0.455 178 A N 1.414 124.190 122.820 -0.074 0.000 3.201 178 A HA 0.299 4.624 4.320 0.008 0.000 0.303 178 A C -0.565 176.993 177.584 -0.044 0.000 1.173 178 A CA -0.521 51.482 52.037 -0.057 0.000 0.621 178 A CB 0.463 19.470 19.000 0.011 0.000 1.468 178 A HN 0.705 nan 8.150 nan 0.000 0.632 179 D N 0.309 120.712 120.400 0.005 0.000 2.219 179 D HA 0.011 4.656 4.640 0.008 0.000 0.205 179 D C 2.070 178.462 176.300 0.154 0.000 0.970 179 D CA 1.434 55.469 54.000 0.058 0.000 0.851 179 D CB -0.435 40.430 40.800 0.108 0.000 0.943 179 D HN 0.619 nan 8.370 nan 0.000 0.488 180 A N 1.528 124.447 122.820 0.165 0.000 1.929 180 A HA -0.246 4.079 4.320 0.008 0.000 0.221 180 A C 2.271 179.936 177.584 0.136 0.000 1.211 180 A CA 1.440 53.554 52.037 0.127 0.000 0.657 180 A CB -1.046 18.022 19.000 0.114 0.000 0.827 180 A HN 0.306 nan 8.150 nan 0.000 0.462 181 L N -2.535 118.796 121.223 0.179 0.000 2.093 181 L HA -0.111 4.234 4.340 0.008 0.000 0.208 181 L C 2.359 179.402 176.870 0.288 0.000 1.085 181 L CA 1.512 56.484 54.840 0.221 0.000 0.755 181 L CB -0.192 42.014 42.059 0.244 0.000 0.904 181 L HN 0.401 nan 8.230 nan 0.000 0.435 182 F N -0.610 119.363 119.950 0.038 0.000 2.147 182 F HA 0.022 4.554 4.527 0.008 0.000 0.291 182 F C 2.558 178.398 175.800 0.067 0.000 1.093 182 F CA 0.863 58.890 58.000 0.044 0.000 1.263 182 F CB -1.177 37.841 39.000 0.031 0.000 1.036 182 F HN 0.045 nan 8.300 nan 0.000 0.481 183 A N -0.166 122.819 122.820 0.274 0.000 2.024 183 A HA -0.164 4.161 4.320 0.008 0.000 0.220 183 A C 2.192 179.864 177.584 0.147 0.000 1.164 183 A CA 1.637 53.787 52.037 0.188 0.000 0.643 183 A CB -1.070 18.032 19.000 0.170 0.000 0.806 183 A HN 0.459 nan 8.150 nan 0.000 0.451 184 L N -1.004 120.298 121.223 0.132 0.000 2.095 184 L HA 0.119 4.464 4.340 0.008 0.000 0.204 184 L C 2.424 179.439 176.870 0.242 0.000 1.080 184 L CA 1.502 56.442 54.840 0.166 0.000 0.759 184 L CB -0.579 41.534 42.059 0.089 0.000 0.914 184 L HN 0.314 nan 8.230 nan 0.000 0.439 185 G N 0.448 109.334 108.800 0.143 0.000 2.446 185 G HA2 -0.272 3.693 3.960 0.008 0.000 0.217 185 G HA3 -0.272 3.693 3.960 0.008 0.000 0.217 185 G C 1.515 176.470 174.900 0.092 0.000 1.168 185 G CA 1.321 46.465 45.100 0.072 0.000 0.771 185 G HN 0.445 nan 8.290 nan 0.000 0.551 186 I N 1.432 122.061 120.570 0.098 0.000 2.208 186 I HA -0.131 4.044 4.170 0.008 0.000 0.245 186 I C 3.109 179.350 176.117 0.207 0.000 1.097 186 I CA 1.073 62.464 61.300 0.151 0.000 1.363 186 I CB -0.602 37.485 38.000 0.145 0.000 1.051 186 I HN 0.241 nan 8.210 nan 0.000 0.413 187 G N 1.471 110.399 108.800 0.213 0.000 2.469 187 G HA2 -0.241 3.724 3.960 0.008 0.000 0.219 187 G HA3 -0.241 3.724 3.960 0.008 0.000 0.219 187 G C 1.631 176.611 174.900 0.132 0.000 1.150 187 G CA 1.158 46.397 45.100 0.232 0.000 0.763 187 G HN 0.415 nan 8.290 nan 0.000 0.561 188 I N -1.142 119.478 120.570 0.084 0.000 2.286 188 I HA -0.029 4.146 4.170 0.008 0.000 0.245 188 I C 2.435 178.583 176.117 0.053 0.000 1.104 188 I CA 0.941 62.197 61.300 -0.073 0.000 1.397 188 I CB -0.401 37.540 38.000 -0.098 0.000 1.072 188 I HN 0.201 nan 8.210 nan 0.000 0.417 189 Y N 1.792 122.095 120.300 0.006 0.000 2.163 189 Y HA -0.165 4.390 4.550 0.008 0.000 0.288 189 Y C 2.415 178.382 175.900 0.112 0.000 1.136 189 Y CA 1.586 59.711 58.100 0.042 0.000 1.147 189 Y CB 0.006 38.474 38.460 0.012 0.000 0.987 189 Y HN -0.062 nan 8.280 nan 0.000 0.509 190 I N 0.163 120.763 120.570 0.049 0.000 2.394 190 I HA -0.208 3.967 4.170 0.008 0.000 0.251 190 I C 2.349 178.441 176.117 -0.042 0.000 1.136 190 I CA 1.034 62.306 61.300 -0.047 0.000 1.425 190 I CB -1.293 36.767 38.000 0.100 0.000 1.079 190 I HN 0.402 nan 8.210 nan 0.000 0.425 191 L N 0.813 122.041 121.223 0.008 0.000 1.989 191 L HA -0.281 4.064 4.340 0.008 0.000 0.211 191 L C 2.714 179.563 176.870 -0.034 0.000 1.071 191 L CA 1.922 56.758 54.840 -0.006 0.000 0.749 191 L CB -1.107 40.942 42.059 -0.017 0.000 0.890 191 L HN 0.217 nan 8.230 nan 0.000 0.431 192 Y N -0.492 119.722 120.300 -0.143 0.000 2.128 192 Y HA -0.299 4.256 4.550 0.009 0.000 0.284 192 Y C 2.837 178.628 175.900 -0.182 0.000 1.154 192 Y CA 2.101 60.109 58.100 -0.153 0.000 1.149 192 Y CB -0.612 37.756 38.460 -0.152 0.000 0.976 192 Y HN 0.335 nan 8.280 nan 0.000 0.505 193 S N -0.351 115.215 115.700 -0.223 0.000 2.368 193 S HA -0.172 4.303 4.470 0.008 0.000 0.225 193 S C 2.170 176.632 174.600 -0.229 0.000 1.030 193 S CA 1.119 59.136 58.200 -0.306 0.000 0.999 193 S CB -0.737 62.209 63.200 -0.424 0.000 0.844 193 S HN 0.656 nan 8.310 nan 0.000 0.459 194 A N 0.628 123.354 122.820 -0.156 0.000 1.968 194 A HA 0.147 4.472 4.320 0.008 0.000 0.217 194 A C 2.120 179.643 177.584 -0.101 0.000 1.169 194 A CA 0.819 52.803 52.037 -0.089 0.000 0.638 194 A CB -0.574 18.407 19.000 -0.031 0.000 0.812 194 A HN 0.520 nan 8.150 nan 0.000 0.446 195 L N -1.086 120.047 121.223 -0.151 0.000 2.046 195 L HA -0.163 4.182 4.340 0.008 0.000 0.208 195 L C 2.756 179.529 176.870 -0.163 0.000 1.077 195 L CA 1.766 56.521 54.840 -0.143 0.000 0.747 195 L CB -0.203 41.754 42.059 -0.170 0.000 0.896 195 L HN 0.425 nan 8.230 nan 0.000 0.432 196 R N -0.425 119.887 120.500 -0.313 0.000 2.075 196 R HA -0.221 4.124 4.340 0.008 0.000 0.232 196 R C 2.231 178.491 176.300 -0.067 0.000 1.126 196 R CA 1.801 57.747 56.100 -0.256 0.000 0.963 196 R CB -0.354 29.672 30.300 -0.457 0.000 0.858 196 R HN 0.222 nan 8.270 nan 0.000 0.435 197 M N -0.225 119.319 119.600 -0.094 0.000 2.073 197 M HA -0.070 4.415 4.480 0.008 0.000 0.258 197 M C 1.984 178.274 176.300 -0.017 0.000 1.070 197 M CA 2.519 57.793 55.300 -0.044 0.000 1.103 197 M CB -0.979 31.590 32.600 -0.051 0.000 1.321 197 M HN 0.208 nan 8.290 nan 0.000 0.405 198 G N -1.473 107.318 108.800 -0.014 0.000 2.421 198 G HA2 -0.313 3.652 3.960 0.008 0.000 0.216 198 G HA3 -0.313 3.652 3.960 0.008 0.000 0.216 198 G C 1.481 176.384 174.900 0.006 0.000 1.171 198 G CA 1.073 46.170 45.100 -0.005 0.000 0.775 198 G HN 0.675 nan 8.290 nan 0.000 0.543 199 Y N 1.448 121.703 120.300 -0.076 0.000 2.193 199 Y HA -0.155 4.400 4.550 0.009 0.000 0.285 199 Y C 2.657 178.523 175.900 -0.056 0.000 1.166 199 Y CA 2.302 60.362 58.100 -0.067 0.000 1.181 199 Y CB -0.046 38.364 38.460 -0.083 0.000 0.976 199 Y HN 0.363 nan 8.280 nan 0.000 0.520 200 E N -0.137 120.031 120.200 -0.053 0.000 2.152 200 E HA -0.141 4.213 4.350 0.008 0.000 0.192 200 E C 2.376 178.884 176.600 -0.153 0.000 0.983 200 E CA 0.686 57.013 56.400 -0.123 0.000 0.818 200 E CB -0.246 29.449 29.700 -0.008 0.000 0.758 200 E HN 0.604 nan 8.360 nan 0.000 0.467 201 A N 1.282 124.037 122.820 -0.109 0.000 1.858 201 A HA -0.170 4.155 4.320 0.008 0.000 0.216 201 A C 2.517 180.027 177.584 -0.123 0.000 1.190 201 A CA 1.720 53.701 52.037 -0.093 0.000 0.617 201 A CB -1.045 17.918 19.000 -0.062 0.000 0.827 201 A HN 0.262 nan 8.150 nan 0.000 0.443 202 V N -1.606 118.215 119.914 -0.154 0.000 2.594 202 V HA -0.218 3.907 4.120 0.008 0.000 0.253 202 V C 2.145 178.115 176.094 -0.207 0.000 1.069 202 V CA 2.788 64.994 62.300 -0.157 0.000 1.082 202 V CB -0.758 30.980 31.823 -0.141 0.000 0.680 202 V HN 0.517 nan 8.190 nan 0.000 0.469 203 Q N 1.245 120.863 119.800 -0.304 0.000 2.311 203 Q HA 0.008 4.353 4.340 0.008 0.000 0.203 203 Q C 2.136 178.029 176.000 -0.178 0.000 0.954 203 Q CA 1.710 57.325 55.803 -0.313 0.000 0.885 203 Q CB -0.255 28.186 28.738 -0.495 0.000 0.963 203 Q HN 0.876 nan 8.270 nan 0.000 0.471 204 S N -1.072 114.545 115.700 -0.138 0.000 2.486 204 S HA 0.124 4.599 4.470 0.008 0.000 0.220 204 S C 1.666 176.218 174.600 -0.079 0.000 1.011 204 S CA -0.007 58.140 58.200 -0.088 0.000 0.921 204 S CB 0.094 63.255 63.200 -0.064 0.000 0.785 204 S HN 0.266 nan 8.310 nan 0.000 0.517 205 L N 0.806 121.975 121.223 -0.090 0.000 2.095 205 L HA 0.085 4.430 4.340 0.008 0.000 0.204 205 L C 0.169 176.987 176.870 -0.087 0.000 1.080 205 L CA 0.397 55.190 54.840 -0.079 0.000 0.759 205 L CB -0.451 41.564 42.059 -0.073 0.000 0.914 205 L HN 0.247 nan 8.230 nan 0.000 0.439 206 L N 0.652 121.816 121.223 -0.098 0.000 2.483 206 L HA -0.037 4.308 4.340 0.008 0.000 0.276 206 L C 0.176 176.989 176.870 -0.094 0.000 1.213 206 L CA 0.450 55.233 54.840 -0.094 0.000 0.843 206 L CB -0.280 41.720 42.059 -0.099 0.000 1.107 206 L HN 0.040 nan 8.230 nan 0.000 0.487 207 D N 3.218 123.562 120.400 -0.094 0.000 2.558 207 D HA 0.059 4.704 4.640 0.008 0.000 0.221 207 D C 0.661 176.916 176.300 -0.075 0.000 1.143 207 D CA -0.013 53.931 54.000 -0.093 0.000 1.010 207 D CB -0.017 40.710 40.800 -0.121 0.000 1.068 207 D HN 0.310 nan 8.370 nan 0.000 0.511 208 R N 0.786 121.243 120.500 -0.072 0.000 2.543 208 R HA 0.385 4.730 4.340 0.008 0.000 0.277 208 R C 0.060 176.332 176.300 -0.047 0.000 1.074 208 R CA -0.530 55.533 56.100 -0.061 0.000 1.076 208 R CB 0.765 31.022 30.300 -0.072 0.000 0.993 208 R HN 0.203 nan 8.270 nan 0.000 0.459 209 A N 4.344 127.140 122.820 -0.040 0.000 2.429 209 A HA 0.170 4.494 4.320 0.008 0.000 0.242 209 A C 0.284 177.846 177.584 -0.038 0.000 1.088 209 A CA -0.357 51.658 52.037 -0.037 0.000 0.784 209 A CB 0.190 19.171 19.000 -0.031 0.000 1.038 209 A HN 0.756 nan 8.150 nan 0.000 0.501 210 L N 0.812 122.005 121.223 -0.051 0.000 2.473 210 L HA 0.196 4.541 4.340 0.008 0.000 0.268 210 L C -1.848 175.003 176.870 -0.030 0.000 1.215 210 L CA -1.464 53.340 54.840 -0.059 0.000 0.823 210 L CB -0.117 41.872 42.059 -0.117 0.000 1.099 210 L HN 0.459 nan 8.230 nan 0.000 0.483 211 P HA -0.026 nan 4.420 nan 0.000 0.265 211 P C 0.148 177.457 177.300 0.015 0.000 1.193 211 P CA -0.081 63.024 63.100 0.008 0.000 0.765 211 P CB 0.440 32.153 31.700 0.022 0.000 0.823 212 D N 1.955 122.366 120.400 0.018 0.000 2.191 212 D HA -0.252 4.393 4.640 0.008 0.000 0.195 212 D C 1.558 177.881 176.300 0.038 0.000 1.003 212 D CA 1.635 55.648 54.000 0.023 0.000 0.867 212 D CB 0.122 40.935 40.800 0.022 0.000 0.926 212 D HN 0.571 nan 8.370 nan 0.000 0.450 213 E N 1.476 121.704 120.200 0.048 0.000 2.033 213 E HA -0.213 4.142 4.350 0.008 0.000 0.199 213 E C 1.834 178.500 176.600 0.110 0.000 1.011 213 E CA 1.651 58.091 56.400 0.068 0.000 0.815 213 E CB -0.269 29.469 29.700 0.065 0.000 0.755 213 E HN 0.317 nan 8.360 nan 0.000 0.451 214 E N -0.107 120.169 120.200 0.126 0.000 2.110 214 E HA -0.201 4.154 4.350 0.008 0.000 0.193 214 E C 2.353 179.018 176.600 0.108 0.000 0.988 214 E CA 0.887 57.412 56.400 0.207 0.000 0.804 214 E CB -0.194 29.550 29.700 0.074 0.000 0.745 214 E HN 0.207 nan 8.360 nan 0.000 0.458 215 R N 0.795 121.312 120.500 0.028 0.000 2.081 215 R HA -0.210 4.135 4.340 0.008 0.000 0.235 215 R C 2.401 178.731 176.300 0.050 0.000 1.131 215 R CA 1.665 57.769 56.100 0.006 0.000 0.960 215 R CB -0.014 30.284 30.300 -0.004 0.000 0.856 215 R HN 0.023 nan 8.270 nan 0.000 0.436 216 Q N 0.829 120.669 119.800 0.067 0.000 2.079 216 Q HA -0.157 4.188 4.340 0.008 0.000 0.200 216 Q C 1.552 177.611 176.000 0.098 0.000 0.974 216 Q CA 1.900 57.746 55.803 0.070 0.000 0.840 216 Q CB 0.033 28.806 28.738 0.059 0.000 0.898 216 Q HN 0.373 nan 8.270 nan 0.000 0.430 217 E N -0.125 120.161 120.200 0.143 0.000 2.070 217 E HA -0.229 4.126 4.350 0.008 0.000 0.197 217 E C 2.029 178.745 176.600 0.195 0.000 1.004 217 E CA 1.578 58.081 56.400 0.171 0.000 0.805 217 E CB -0.320 29.523 29.700 0.238 0.000 0.744 217 E HN 0.446 nan 8.360 nan 0.000 0.451 218 I N 0.867 121.576 120.570 0.232 0.000 2.163 218 I HA -0.307 3.868 4.170 0.008 0.000 0.243 218 I C 2.429 178.609 176.117 0.106 0.000 1.085 218 I CA 1.186 62.587 61.300 0.169 0.000 1.347 218 I CB -0.262 37.781 38.000 0.072 0.000 1.044 218 I HN 0.098 nan 8.210 nan 0.000 0.408 219 I N 0.460 121.080 120.570 0.083 0.000 2.208 219 I HA -0.312 3.863 4.170 0.008 0.000 0.245 219 I C 2.076 178.242 176.117 0.081 0.000 1.097 219 I CA 1.376 62.717 61.300 0.068 0.000 1.363 219 I CB -0.454 37.579 38.000 0.055 0.000 1.051 219 I HN 0.256 nan 8.210 nan 0.000 0.413 220 D N 0.884 121.337 120.400 0.088 0.000 2.084 220 D HA -0.123 4.522 4.640 0.008 0.000 0.196 220 D C 2.274 178.645 176.300 0.118 0.000 0.985 220 D CA 1.334 55.386 54.000 0.088 0.000 0.826 220 D CB -0.289 40.556 40.800 0.075 0.000 0.978 220 D HN 0.283 nan 8.370 nan 0.000 0.456 221 I N 0.579 121.232 120.570 0.138 0.000 2.185 221 I HA -0.276 3.899 4.170 0.008 0.000 0.246 221 I C 2.368 178.631 176.117 0.244 0.000 1.088 221 I CA 0.823 62.240 61.300 0.196 0.000 1.347 221 I CB -0.080 38.023 38.000 0.170 0.000 1.041 221 I HN -0.088 nan 8.210 nan 0.000 0.415 222 V N 0.310 120.317 119.914 0.155 0.000 2.273 222 V HA -0.220 3.905 4.120 0.008 0.000 0.242 222 V C 2.657 178.853 176.094 0.170 0.000 1.035 222 V CA 2.298 64.675 62.300 0.128 0.000 1.013 222 V CB -0.987 30.872 31.823 0.060 0.000 0.652 222 V HN 0.613 nan 8.190 nan 0.000 0.452 223 T N -0.686 113.945 114.554 0.130 0.000 2.867 223 T HA -0.184 4.171 4.350 0.008 0.000 0.268 223 T C 2.008 176.781 174.700 0.121 0.000 1.057 223 T CA 1.746 63.913 62.100 0.112 0.000 1.136 223 T CB -0.608 68.308 68.868 0.081 0.000 0.874 223 T HN 0.582 nan 8.240 nan 0.000 0.466 224 S N -0.361 115.417 115.700 0.131 0.000 2.399 224 S HA -0.079 4.396 4.470 0.008 0.000 0.231 224 S C 0.902 175.561 174.600 0.098 0.000 1.022 224 S CA -0.216 58.038 58.200 0.092 0.000 0.983 224 S CB -1.089 62.157 63.200 0.077 0.000 0.803 224 S HN 0.662 nan 8.310 nan 0.000 0.480 225 W N 3.454 124.759 121.300 0.009 0.000 2.223 225 W HA 0.155 4.847 4.660 0.054 0.000 0.334 225 W C -1.881 174.640 176.519 0.003 0.000 1.334 225 W CA -1.625 55.722 57.345 0.004 0.000 1.246 225 W CB 0.374 29.836 29.460 0.003 0.000 1.184 225 W HN 0.202 nan 8.180 nan 0.000 0.563 226 P HA -0.228 nan 4.420 nan 0.000 0.212 226 P C 1.581 178.962 177.300 0.134 0.000 1.174 226 P CA 3.130 66.224 63.100 -0.011 0.000 0.934 226 P CB -0.308 31.330 31.700 -0.104 0.000 0.791 227 G N -0.304 108.649 108.800 0.255 0.000 2.442 227 G HA2 -0.149 3.816 3.960 0.008 0.000 0.219 227 G HA3 -0.149 3.816 3.960 0.008 0.000 0.219 227 G C 0.604 175.581 174.900 0.130 0.000 1.141 227 G CA 0.857 46.060 45.100 0.171 0.000 0.763 227 G HN 0.474 nan 8.290 nan 0.000 0.554 228 V N -0.789 119.222 119.914 0.161 0.000 2.811 228 V HA 0.548 4.673 4.120 0.008 0.000 0.302 228 V C 0.843 176.992 176.094 0.091 0.000 1.063 228 V CA 0.826 63.191 62.300 0.108 0.000 1.088 228 V CB 1.611 33.496 31.823 0.105 0.000 0.982 228 V HN 0.117 nan 8.190 nan 0.000 0.485 229 S N 3.006 118.750 115.700 0.074 0.000 2.691 229 S HA 0.519 4.994 4.470 0.008 0.000 0.241 229 S C 0.731 175.372 174.600 0.069 0.000 1.077 229 S CA 0.368 58.606 58.200 0.064 0.000 0.900 229 S CB 0.504 63.735 63.200 0.052 0.000 0.805 229 S HN 1.377 nan 8.310 nan 0.000 0.529 230 G N 0.197 109.046 108.800 0.081 0.000 2.733 230 G HA2 0.743 4.708 3.960 0.008 0.000 0.288 230 G HA3 0.743 4.708 3.960 0.008 0.000 0.288 230 G C -1.824 173.146 174.900 0.117 0.000 1.373 230 G CA -0.376 44.782 45.100 0.097 0.000 0.895 230 G HN 0.510 nan 8.290 nan 0.000 0.479 231 A N -0.328 122.566 122.820 0.123 0.000 2.455 231 A HA 0.743 5.068 4.320 0.008 0.000 0.300 231 A C 0.063 177.726 177.584 0.131 0.000 1.040 231 A CA -0.271 51.827 52.037 0.103 0.000 0.697 231 A CB 1.142 20.174 19.000 0.053 0.000 1.265 231 A HN 1.121 nan 8.150 nan 0.000 0.407 232 H N 0.419 119.518 119.070 0.048 0.000 2.258 232 H HA 0.207 4.783 4.556 0.033 0.000 0.250 232 H C -0.678 174.606 175.328 -0.073 0.000 0.908 232 H CA 0.555 56.600 56.048 -0.005 0.000 1.096 232 H CB 0.240 30.003 29.762 0.001 0.000 1.422 232 H HN 0.534 nan 8.280 nan 0.000 0.469 233 D N 1.890 122.085 120.400 -0.341 0.000 2.280 233 D HA 0.265 4.910 4.640 0.008 0.000 0.236 233 D C -0.780 175.417 176.300 -0.171 0.000 1.082 233 D CA -0.449 53.373 54.000 -0.295 0.000 0.834 233 D CB 1.231 41.642 40.800 -0.647 0.000 1.100 233 D HN 0.275 nan 8.370 nan 0.000 0.486 234 L N 4.743 125.915 121.223 -0.084 0.000 2.415 234 L HA 0.503 4.848 4.340 0.008 0.000 0.268 234 L C -1.212 175.635 176.870 -0.038 0.000 0.984 234 L CA -0.562 54.251 54.840 -0.045 0.000 0.853 234 L CB 0.946 42.989 42.059 -0.026 0.000 1.215 234 L HN 0.389 nan 8.230 nan 0.000 0.419 235 R N 2.220 122.703 120.500 -0.028 0.000 2.637 235 R HA 0.783 5.128 4.340 0.008 0.000 0.291 235 R C -0.548 175.742 176.300 -0.017 0.000 0.963 235 R CA -0.392 55.693 56.100 -0.026 0.000 0.901 235 R CB 2.244 32.528 30.300 -0.026 0.000 1.160 235 R HN 0.694 nan 8.270 nan 0.000 0.457 236 T N -0.371 114.167 114.554 -0.026 0.000 2.900 236 T HA 0.822 5.177 4.350 0.008 0.000 0.303 236 T C -0.950 173.739 174.700 -0.018 0.000 1.142 236 T CA -1.253 60.828 62.100 -0.031 0.000 1.007 236 T CB 2.012 70.837 68.868 -0.072 0.000 1.156 236 T HN 0.801 nan 8.240 nan 0.000 0.490 237 R N 0.594 121.100 120.500 0.011 0.000 2.825 237 R HA 0.507 4.852 4.340 0.008 0.000 0.274 237 R C -2.007 174.345 176.300 0.087 0.000 1.026 237 R CA -1.140 54.976 56.100 0.028 0.000 0.867 237 R CB 1.076 31.386 30.300 0.017 0.000 1.268 237 R HN 0.874 nan 8.270 nan 0.000 0.491 238 Q N 0.648 120.487 119.800 0.065 0.000 2.372 238 Q HA 0.543 4.888 4.340 0.008 0.000 0.273 238 Q C -1.312 174.762 176.000 0.123 0.000 1.078 238 Q CA -0.991 54.870 55.803 0.096 0.000 0.806 238 Q CB 2.483 31.213 28.738 -0.013 0.000 1.332 238 Q HN 0.686 nan 8.270 nan 0.000 0.435 239 S N 1.540 117.372 115.700 0.220 0.000 2.438 239 S HA 0.651 5.126 4.470 0.008 0.000 0.316 239 S C 0.858 175.515 174.600 0.096 0.000 1.084 239 S CA 0.433 58.733 58.200 0.167 0.000 1.107 239 S CB 0.732 64.084 63.200 0.254 0.000 0.981 239 S HN 1.325 nan 8.310 nan 0.000 0.466 240 G N 6.106 114.932 108.800 0.043 0.000 2.665 240 G HA2 -0.306 3.659 3.960 0.008 0.000 0.326 240 G HA3 -0.306 3.659 3.960 0.008 0.000 0.326 240 G C -1.579 173.317 174.900 -0.006 0.000 1.231 240 G CA 0.587 45.695 45.100 0.014 0.000 0.992 240 G HN 0.653 nan 8.290 nan 0.000 0.549 241 P HA 0.136 nan 4.420 nan 0.000 0.215 241 P C 1.273 178.533 177.300 -0.068 0.000 1.160 241 P CA 2.310 65.387 63.100 -0.038 0.000 0.869 241 P CB -0.512 31.164 31.700 -0.039 0.000 0.782 242 T N -0.234 114.260 114.554 -0.100 0.000 2.870 242 T HA 0.311 4.666 4.350 0.008 0.000 0.300 242 T C 0.181 174.661 174.700 -0.367 0.000 0.989 242 T CA -0.585 61.374 62.100 -0.235 0.000 1.139 242 T CB 0.340 69.025 68.868 -0.305 0.000 0.920 242 T HN 0.013 nan 8.240 nan 0.000 0.537 243 R N 1.906 122.173 120.500 -0.389 0.000 2.474 243 R HA 0.578 4.923 4.340 0.008 0.000 0.295 243 R C -0.980 175.015 176.300 -0.508 0.000 0.980 243 R CA -0.714 55.180 56.100 -0.342 0.000 0.934 243 R CB 1.043 31.197 30.300 -0.243 0.000 1.101 243 R HN 0.550 nan 8.270 nan 0.000 0.469 244 F N 2.458 122.379 119.950 -0.049 0.000 2.427 244 F HA 0.485 5.010 4.527 -0.004 0.000 0.346 244 F C 0.129 175.898 175.800 -0.052 0.000 1.120 244 F CA -0.716 57.274 58.000 -0.016 0.000 1.033 244 F CB 1.247 40.264 39.000 0.028 0.000 1.126 244 F HN 0.210 nan 8.300 nan 0.000 0.462 245 I N 3.890 124.524 120.570 0.105 0.000 2.478 245 I HA 0.320 4.495 4.170 0.008 0.000 0.287 245 I C -0.972 175.182 176.117 0.061 0.000 1.042 245 I CA -0.584 60.731 61.300 0.025 0.000 1.067 245 I CB 1.861 39.827 38.000 -0.057 0.000 1.233 245 I HN 0.590 nan 8.210 nan 0.000 0.431 246 Q N 7.007 126.838 119.800 0.052 0.000 2.433 246 Q HA 0.860 5.205 4.340 0.008 0.000 0.279 246 Q C -1.306 174.722 176.000 0.048 0.000 1.105 246 Q CA -0.938 54.903 55.803 0.064 0.000 0.815 246 Q CB 3.496 32.286 28.738 0.088 0.000 1.403 246 Q HN 0.679 nan 8.270 nan 0.000 0.435 247 I N -0.376 120.241 120.570 0.079 0.000 2.984 247 I HA 0.340 4.515 4.170 0.008 0.000 0.303 247 I C -1.630 174.591 176.117 0.173 0.000 1.381 247 I CA -0.766 60.573 61.300 0.065 0.000 0.988 247 I CB 2.852 40.857 38.000 0.009 0.000 1.307 247 I HN 0.800 nan 8.210 nan 0.000 0.460 248 H N 5.847 124.799 119.070 -0.197 0.000 2.504 248 H HA 0.429 5.001 4.556 0.026 0.000 0.322 248 H C -1.160 174.032 175.328 -0.226 0.000 1.055 248 H CA -0.932 54.952 56.048 -0.273 0.000 1.231 248 H CB 1.705 31.027 29.762 -0.734 0.000 1.417 248 H HN 0.185 nan 8.280 nan 0.000 0.472 249 L N 3.238 124.435 121.223 -0.043 0.000 2.325 249 L HA 0.151 4.496 4.340 0.008 0.000 0.279 249 L C 0.221 177.100 176.870 0.016 0.000 1.054 249 L CA -0.290 54.543 54.840 -0.013 0.000 0.804 249 L CB 1.263 43.298 42.059 -0.040 0.000 1.200 249 L HN 0.638 nan 8.230 nan 0.000 0.436 250 E N 4.187 124.431 120.200 0.073 0.000 2.167 250 E HA 0.335 4.690 4.350 0.008 0.000 0.247 250 E C -0.500 176.129 176.600 0.048 0.000 0.961 250 E CA -0.155 56.295 56.400 0.083 0.000 0.797 250 E CB 0.806 30.585 29.700 0.132 0.000 1.182 250 E HN 0.489 nan 8.360 nan 0.000 0.437 251 M N 1.181 120.794 119.600 0.021 0.000 2.159 251 M HA 0.105 4.590 4.480 0.008 0.000 0.293 251 M C 0.545 176.858 176.300 0.021 0.000 1.186 251 M CA -0.137 55.176 55.300 0.022 0.000 1.073 251 M CB 0.670 33.275 32.600 0.009 0.000 1.419 251 M HN 0.329 nan 8.290 nan 0.000 0.490 252 E N 0.670 120.883 120.200 0.023 0.000 2.324 252 E HA -0.065 4.290 4.350 0.008 0.000 0.271 252 E C -0.132 176.476 176.600 0.014 0.000 1.028 252 E CA -0.110 56.301 56.400 0.020 0.000 0.890 252 E CB 0.650 30.363 29.700 0.021 0.000 1.004 252 E HN 0.618 nan 8.360 nan 0.000 0.431 253 D N 2.406 122.814 120.400 0.012 0.000 2.248 253 D HA -0.270 4.375 4.640 0.008 0.000 0.189 253 D C 1.504 177.809 176.300 0.008 0.000 1.011 253 D CA 2.588 56.594 54.000 0.009 0.000 0.868 253 D CB 0.140 40.947 40.800 0.010 0.000 0.931 253 D HN 0.488 nan 8.370 nan 0.000 0.449 254 S N -0.895 114.810 115.700 0.009 0.000 2.593 254 S HA 0.087 4.562 4.470 0.008 0.000 0.217 254 S C 0.900 175.505 174.600 0.010 0.000 0.966 254 S CA -0.304 57.901 58.200 0.009 0.000 0.914 254 S CB -0.223 62.983 63.200 0.009 0.000 0.776 254 S HN 0.189 nan 8.310 nan 0.000 0.523 255 L N 2.563 123.792 121.223 0.011 0.000 2.490 255 L HA 0.222 4.566 4.340 0.008 0.000 0.274 255 L C -2.052 174.825 176.870 0.012 0.000 1.201 255 L CA -1.458 53.390 54.840 0.014 0.000 0.869 255 L CB -0.201 41.867 42.059 0.016 0.000 1.123 255 L HN 0.090 nan 8.230 nan 0.000 0.484 256 P HA -0.045 nan 4.420 nan 0.000 0.268 256 P C 0.764 178.075 177.300 0.018 0.000 1.208 256 P CA -0.159 62.949 63.100 0.013 0.000 0.777 256 P CB 0.718 32.427 31.700 0.015 0.000 0.875 257 L N 2.750 123.981 121.223 0.013 0.000 2.056 257 L HA -0.143 4.202 4.340 0.008 0.000 0.207 257 L C 2.069 178.965 176.870 0.043 0.000 1.078 257 L CA 1.565 56.414 54.840 0.016 0.000 0.749 257 L CB -0.479 41.578 42.059 -0.005 0.000 0.901 257 L HN 0.141 nan 8.230 nan 0.000 0.433 258 V N 0.037 119.974 119.914 0.038 0.000 2.392 258 V HA -0.349 3.775 4.120 0.008 0.000 0.249 258 V C 2.399 178.539 176.094 0.076 0.000 1.059 258 V CA 2.090 64.428 62.300 0.063 0.000 1.051 258 V CB -0.183 31.664 31.823 0.040 0.000 0.658 258 V HN 0.613 nan 8.190 nan 0.000 0.455 259 Q N -0.489 119.341 119.800 0.051 0.000 2.020 259 Q HA -0.095 4.250 4.340 0.008 0.000 0.198 259 Q C 2.436 178.462 176.000 0.044 0.000 0.974 259 Q CA 1.637 57.466 55.803 0.043 0.000 0.829 259 Q CB -0.461 28.297 28.738 0.033 0.000 0.894 259 Q HN 0.717 nan 8.270 nan 0.000 0.433 260 A N 1.171 124.017 122.820 0.043 0.000 1.903 260 A HA -0.296 4.029 4.320 0.008 0.000 0.219 260 A C 1.927 179.540 177.584 0.047 0.000 1.191 260 A CA 1.940 53.998 52.037 0.035 0.000 0.638 260 A CB -1.182 17.833 19.000 0.024 0.000 0.823 260 A HN 0.527 nan 8.150 nan 0.000 0.451 261 H N -1.780 117.275 119.070 -0.026 0.000 2.422 261 H HA -0.130 4.402 4.556 -0.039 0.000 0.298 261 H C 2.082 177.392 175.328 -0.030 0.000 1.098 261 H CA 1.684 57.713 56.048 -0.033 0.000 1.315 261 H CB -0.068 29.678 29.762 -0.026 0.000 1.382 261 H HN 0.340 nan 8.280 nan 0.000 0.523 262 M N 0.695 120.258 119.600 -0.063 0.000 2.126 262 M HA -0.167 4.318 4.480 0.008 0.000 0.259 262 M C 2.745 178.980 176.300 -0.107 0.000 1.073 262 M CA 1.514 56.755 55.300 -0.098 0.000 1.103 262 M CB -1.311 31.286 32.600 -0.005 0.000 1.284 262 M HN 0.317 nan 8.290 nan 0.000 0.420 263 V N 0.854 120.747 119.914 -0.034 0.000 2.277 263 V HA -0.319 3.806 4.120 0.008 0.000 0.253 263 V C 2.268 178.251 176.094 -0.186 0.000 1.067 263 V CA 2.870 65.153 62.300 -0.028 0.000 1.047 263 V CB -1.203 30.650 31.823 0.051 0.000 0.649 263 V HN 0.534 nan 8.190 nan 0.000 0.447 264 A N -0.783 121.931 122.820 -0.175 0.000 1.972 264 A HA -0.254 4.071 4.320 0.008 0.000 0.219 264 A C 2.181 179.585 177.584 -0.299 0.000 1.169 264 A CA 1.918 53.827 52.037 -0.214 0.000 0.635 264 A CB -0.862 18.065 19.000 -0.122 0.000 0.810 264 A HN 0.733 nan 8.150 nan 0.000 0.446 265 D N -0.564 119.608 120.400 -0.379 0.000 2.117 265 D HA -0.139 4.506 4.640 0.008 0.000 0.198 265 D C 2.124 178.247 176.300 -0.295 0.000 0.982 265 D CA 1.349 55.125 54.000 -0.373 0.000 0.828 265 D CB -0.110 40.421 40.800 -0.448 0.000 0.967 265 D HN 0.640 nan 8.370 nan 0.000 0.464 266 Q N 0.044 119.660 119.800 -0.308 0.000 2.020 266 Q HA -0.110 4.235 4.340 0.008 0.000 0.202 266 Q C 2.503 178.036 176.000 -0.778 0.000 0.982 266 Q CA 1.171 56.752 55.803 -0.370 0.000 0.838 266 Q CB -0.068 28.562 28.738 -0.179 0.000 0.899 266 Q HN 0.164 nan 8.270 nan 0.000 0.423 267 V N 1.542 120.875 119.914 -0.969 0.000 2.392 267 V HA -0.310 3.815 4.120 0.008 0.000 0.249 267 V C 2.302 178.106 176.094 -0.484 0.000 1.059 267 V CA 2.231 63.962 62.300 -0.949 0.000 1.051 267 V CB -0.761 30.676 31.823 -0.642 0.000 0.658 267 V HN 0.472 nan 8.190 nan 0.000 0.455 268 E N 0.305 120.305 120.200 -0.335 0.000 2.031 268 E HA -0.344 4.011 4.350 0.008 0.000 0.193 268 E C 2.228 178.733 176.600 -0.159 0.000 0.994 268 E CA 1.850 58.136 56.400 -0.189 0.000 0.800 268 E CB -0.307 29.308 29.700 -0.142 0.000 0.752 268 E HN 0.528 nan 8.360 nan 0.000 0.447 269 Q N 0.586 120.275 119.800 -0.185 0.000 2.124 269 Q HA -0.117 4.228 4.340 0.008 0.000 0.202 269 Q C 1.871 177.821 176.000 -0.083 0.000 0.977 269 Q CA 1.986 57.722 55.803 -0.111 0.000 0.850 269 Q CB -0.558 28.123 28.738 -0.095 0.000 0.901 269 Q HN 0.435 nan 8.270 nan 0.000 0.429 270 A N 0.174 122.900 122.820 -0.157 0.000 1.841 270 A HA -0.187 4.138 4.320 0.008 0.000 0.216 270 A C 2.064 179.646 177.584 -0.003 0.000 1.199 270 A CA 1.733 53.741 52.037 -0.048 0.000 0.621 270 A CB -0.943 17.992 19.000 -0.107 0.000 0.835 270 A HN 0.431 nan 8.150 nan 0.000 0.445 271 I N -0.833 119.731 120.570 -0.010 0.000 2.399 271 I HA -0.264 3.911 4.170 0.008 0.000 0.254 271 I C 2.211 178.410 176.117 0.137 0.000 1.146 271 I CA 1.004 62.371 61.300 0.111 0.000 1.412 271 I CB -0.261 37.792 38.000 0.090 0.000 1.076 271 I HN 0.263 nan 8.210 nan 0.000 0.432 272 L N -0.172 121.078 121.223 0.044 0.000 2.240 272 L HA -0.028 4.317 4.340 0.008 0.000 0.211 272 L C 2.524 179.408 176.870 0.022 0.000 1.106 272 L CA 1.321 56.183 54.840 0.036 0.000 0.793 272 L CB -0.452 41.605 42.059 -0.004 0.000 0.927 272 L HN 0.100 nan 8.230 nan 0.000 0.446 273 R N -0.933 119.569 120.500 0.004 0.000 2.073 273 R HA -0.005 4.340 4.340 0.008 0.000 0.229 273 R C 2.191 178.452 176.300 -0.065 0.000 1.120 273 R CA 0.677 56.767 56.100 -0.017 0.000 0.967 273 R CB -0.428 29.869 30.300 -0.004 0.000 0.862 273 R HN 0.265 nan 8.270 nan 0.000 0.436 274 R N 0.262 120.694 120.500 -0.114 0.000 2.092 274 R HA 0.013 4.358 4.340 0.008 0.000 0.231 274 R C 0.287 176.254 176.300 -0.556 0.000 1.119 274 R CA 0.886 56.773 56.100 -0.354 0.000 0.970 274 R CB 0.005 30.019 30.300 -0.476 0.000 0.864 274 R HN 0.102 nan 8.270 nan 0.000 0.440 275 F N 2.251 122.184 119.950 -0.027 0.000 2.366 275 F HA 0.343 4.873 4.527 0.005 0.000 0.357 275 F C -1.939 173.830 175.800 -0.052 0.000 1.107 275 F CA -2.748 55.228 58.000 -0.041 0.000 1.208 275 F CB 1.045 40.016 39.000 -0.047 0.000 1.464 275 F HN -0.122 nan 8.300 nan 0.000 0.501 276 P HA 0.163 nan 4.420 nan 0.000 0.270 276 P C 0.951 178.258 177.300 0.012 0.000 1.223 276 P CA 0.846 63.958 63.100 0.020 0.000 0.785 276 P CB 1.329 33.025 31.700 -0.007 0.000 0.923 277 G N 0.477 109.267 108.800 -0.017 0.000 2.320 277 G HA2 -0.272 3.693 3.960 0.008 0.000 0.242 277 G HA3 -0.272 3.693 3.960 0.008 0.000 0.242 277 G C 0.715 175.556 174.900 -0.098 0.000 1.033 277 G CA 0.427 45.496 45.100 -0.051 0.000 0.620 277 G HN 0.693 nan 8.290 nan 0.000 0.517 278 S N 0.454 116.107 115.700 -0.077 0.000 2.580 278 S HA 0.417 4.892 4.470 0.008 0.000 0.261 278 S C -0.076 174.426 174.600 -0.164 0.000 1.366 278 S CA 0.969 59.081 58.200 -0.147 0.000 0.996 278 S CB 1.047 64.212 63.200 -0.059 0.000 0.902 278 S HN 0.649 nan 8.310 nan 0.000 0.566 279 D N 0.374 120.639 120.400 -0.224 0.000 2.575 279 D HA 0.453 5.097 4.640 0.008 0.000 0.250 279 D C -0.749 175.542 176.300 -0.015 0.000 1.279 279 D CA -0.588 53.342 54.000 -0.117 0.000 0.925 279 D CB 1.000 41.704 40.800 -0.159 0.000 1.261 279 D HN 0.308 nan 8.370 nan 0.000 0.567 280 V N 2.066 121.984 119.914 0.006 0.000 2.881 280 V HA 0.781 4.906 4.120 0.008 0.000 0.316 280 V C -0.612 175.509 176.094 0.044 0.000 1.070 280 V CA -0.798 61.518 62.300 0.027 0.000 0.976 280 V CB 1.777 33.596 31.823 -0.006 0.000 1.038 280 V HN 0.635 nan 8.190 nan 0.000 0.446 281 I N 3.481 124.084 120.570 0.055 0.000 2.586 281 I HA 0.529 4.704 4.170 0.008 0.000 0.288 281 I C -1.603 174.545 176.117 0.052 0.000 1.147 281 I CA -0.645 60.689 61.300 0.055 0.000 1.047 281 I CB 1.658 39.704 38.000 0.077 0.000 1.244 281 I HN 0.650 nan 8.210 nan 0.000 0.429 282 I N 6.953 127.545 120.570 0.036 0.000 2.330 282 I HA 0.263 4.438 4.170 0.008 0.000 0.289 282 I C -0.370 175.771 176.117 0.040 0.000 1.001 282 I CA -0.498 60.817 61.300 0.024 0.000 1.193 282 I CB 1.011 38.996 38.000 -0.025 0.000 1.345 282 I HN 0.638 nan 8.210 nan 0.000 0.461 283 H N 7.419 126.430 119.070 -0.098 0.000 2.620 283 H HA 0.253 4.794 4.556 -0.024 0.000 0.313 283 H C -0.303 174.912 175.328 -0.188 0.000 1.075 283 H CA -0.288 55.633 56.048 -0.213 0.000 1.397 283 H CB 0.857 30.309 29.762 -0.517 0.000 1.446 283 H HN 0.530 nan 8.280 nan 0.000 0.493 284 Q N 4.174 123.656 119.800 -0.531 0.000 2.290 284 Q HA 0.328 4.673 4.340 0.008 0.000 0.259 284 Q C -1.078 174.581 176.000 -0.568 0.000 0.941 284 Q CA -0.965 54.586 55.803 -0.420 0.000 0.912 284 Q CB 1.897 30.532 28.738 -0.172 0.000 1.244 284 Q HN 0.569 nan 8.270 nan 0.000 0.441 285 D N 3.941 124.131 120.400 -0.350 0.000 2.228 285 D HA 0.408 5.053 4.640 0.008 0.000 0.247 285 D C -1.970 174.308 176.300 -0.038 0.000 0.995 285 D CA -1.662 52.251 54.000 -0.145 0.000 0.903 285 D CB 2.111 42.972 40.800 0.102 0.000 1.205 285 D HN 0.291 nan 8.370 nan 0.000 0.459 286 P HA 0.168 nan 4.420 nan 0.000 0.236 286 P C -0.263 177.052 177.300 0.024 0.000 1.160 286 P CA 0.231 63.335 63.100 0.007 0.000 0.688 286 P CB 0.345 32.048 31.700 0.005 0.000 1.193 287 C N -1.268 118.044 119.300 0.020 0.000 2.654 287 C HA 0.799 5.264 4.460 0.008 0.000 0.315 287 C C -0.230 174.767 174.990 0.012 0.000 1.054 287 C CA -0.667 58.362 59.018 0.018 0.000 1.419 287 C CB -0.402 27.348 27.740 0.016 0.000 1.889 287 C HN 0.416 nan 8.230 nan 0.000 0.447 288 S N 0.627 116.333 115.700 0.009 0.000 2.680 288 S HA 0.584 5.059 4.470 0.008 0.000 0.153 288 S C -0.732 173.857 174.600 -0.019 0.000 1.224 288 S CA -0.204 57.998 58.200 0.004 0.000 1.197 288 S CB -0.157 63.056 63.200 0.021 0.000 1.634 288 S HN 1.945 nan 8.310 nan 0.000 0.422 289 V N -1.857 118.030 119.914 -0.045 0.000 2.924 289 V HA 0.839 4.964 4.120 0.008 0.000 0.300 289 V C -0.047 176.007 176.094 -0.066 0.000 1.227 289 V CA -0.863 61.376 62.300 -0.101 0.000 0.954 289 V CB 0.911 32.610 31.823 -0.206 0.000 1.055 289 V HN 0.315 nan 8.190 nan 0.000 0.429 290 V N 0.000 119.876 119.914 -0.063 0.000 2.409 290 V HA 0.000 4.125 4.120 0.008 0.000 0.244 290 V CA 0.000 62.278 62.300 -0.037 0.000 1.235 290 V CB 0.000 31.807 31.823 -0.026 0.000 1.184 290 V HN 0.000 nan 8.190 nan 0.000 0.556