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 3kj6_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLQQSGAE LARPGASVKL ScKASGYIFT DYYINWVRQR TGQGFEWIGE DATA SEQUENCE IYPGSGNIDY NERFKDKATL TADKSSSTAY MQLSSLTSED SAVYFcVRGF DATA SEQUENCE GYWGQGTTLT VSSAKTTPPS VYPLAPGSAA QTNSAVTLGc LVKGYFPEPV DATA SEQUENCE TVTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVPSSTWPS ETVTcNVAHP DATA SEQUENCE ASSTKVDKKI VPRDCGC 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.560 176.600 -0.067 0.000 1.382 1 E CA 0.000 56.382 56.400 -0.030 0.000 0.976 1 E CB 0.000 29.690 29.700 -0.016 0.000 0.812 2 V N 2.612 122.438 119.914 -0.147 0.000 2.530 2 V HA 0.283 4.402 4.120 -0.000 0.000 0.282 2 V C 0.086 175.910 176.094 -0.450 0.000 1.048 2 V CA 0.396 62.521 62.300 -0.292 0.000 0.997 2 V CB 1.031 32.561 31.823 -0.489 0.000 0.987 2 V HN 0.274 nan 8.190 nan 0.000 0.477 3 Q N 4.309 123.938 119.800 -0.285 0.000 2.545 3 Q HA 0.640 4.980 4.340 -0.000 0.000 0.273 3 Q C -2.265 173.787 176.000 0.086 0.000 0.975 3 Q CA -1.037 54.725 55.803 -0.069 0.000 0.876 3 Q CB 1.701 30.479 28.738 0.066 0.000 1.472 3 Q HN 0.409 nan 8.270 nan 0.000 0.389 4 L N 1.951 123.314 121.223 0.234 0.000 2.318 4 L HA 0.387 4.727 4.340 -0.000 0.000 0.277 4 L C -0.202 176.737 176.870 0.114 0.000 1.008 4 L CA -0.159 54.772 54.840 0.152 0.000 0.846 4 L CB 1.725 43.866 42.059 0.137 0.000 1.220 4 L HN 0.576 nan 8.230 nan 0.000 0.423 5 Q N 2.668 122.507 119.800 0.064 0.000 2.340 5 Q HA 0.474 4.814 4.340 -0.000 0.000 0.249 5 Q C -0.736 175.290 176.000 0.043 0.000 0.957 5 Q CA -0.169 55.664 55.803 0.051 0.000 0.882 5 Q CB 1.639 30.393 28.738 0.027 0.000 1.235 5 Q HN 0.552 nan 8.270 nan 0.000 0.439 6 Q N -0.351 119.479 119.800 0.050 0.000 2.553 6 Q HA 0.274 4.613 4.340 -0.000 0.000 0.293 6 Q C 0.294 176.322 176.000 0.047 0.000 1.038 6 Q CA -0.480 55.359 55.803 0.060 0.000 0.777 6 Q CB 1.910 30.689 28.738 0.069 0.000 1.487 6 Q HN 0.605 nan 8.270 nan 0.000 0.426 7 S N -0.334 115.398 115.700 0.055 0.000 2.368 7 S HA -0.087 4.382 4.470 -0.000 0.000 0.225 7 S C 1.224 175.827 174.600 0.005 0.000 1.030 7 S CA 1.333 59.551 58.200 0.029 0.000 0.999 7 S CB -0.257 62.964 63.200 0.036 0.000 0.844 7 S HN 0.973 nan 8.310 nan 0.000 0.459 8 G N 1.060 109.863 108.800 0.006 0.000 2.454 8 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.225 8 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.225 8 G C 0.076 174.953 174.900 -0.037 0.000 1.138 8 G CA 0.090 45.179 45.100 -0.019 0.000 0.667 8 G HN 1.292 nan 8.290 nan 0.000 0.512 9 A N -0.251 122.543 122.820 -0.042 0.000 2.408 9 A HA 0.781 5.101 4.320 -0.000 0.000 0.295 9 A C -0.897 176.661 177.584 -0.045 0.000 1.040 9 A CA 0.607 52.608 52.037 -0.061 0.000 0.707 9 A CB 1.924 20.857 19.000 -0.112 0.000 1.235 9 A HN 1.020 nan 8.150 nan 0.000 0.418 10 E N 1.983 122.167 120.200 -0.028 0.000 2.265 10 E HA 0.500 4.850 4.350 -0.000 0.000 0.262 10 E C -1.894 174.702 176.600 -0.006 0.000 0.889 10 E CA -0.421 55.972 56.400 -0.013 0.000 0.789 10 E CB 1.383 31.085 29.700 0.003 0.000 1.221 10 E HN 0.568 nan 8.360 nan 0.000 0.414 11 L N 3.506 124.729 121.223 0.000 0.000 2.307 11 L HA 0.933 5.272 4.340 -0.000 0.000 0.284 11 L C -1.281 175.617 176.870 0.046 0.000 1.023 11 L CA -0.416 54.443 54.840 0.031 0.000 0.810 11 L CB 0.959 43.050 42.059 0.053 0.000 1.231 11 L HN 0.756 nan 8.230 nan 0.000 0.423 12 A N 6.075 128.932 122.820 0.062 0.000 2.488 12 A HA 0.584 4.904 4.320 -0.000 0.000 0.295 12 A C -0.546 177.078 177.584 0.066 0.000 1.045 12 A CA -0.745 51.323 52.037 0.050 0.000 0.703 12 A CB 1.389 20.404 19.000 0.024 0.000 1.271 12 A HN 0.804 nan 8.150 nan 0.000 0.400 13 R N 1.890 122.424 120.500 0.057 0.000 2.784 13 R HA 0.303 4.643 4.340 -0.000 0.000 0.266 13 R C -2.240 174.087 176.300 0.046 0.000 1.044 13 R CA -1.122 55.012 56.100 0.056 0.000 1.151 13 R CB 0.172 30.497 30.300 0.042 0.000 1.037 13 R HN 0.509 nan 8.270 nan 0.000 0.478 14 P HA -0.013 nan 4.420 nan 0.000 0.271 14 P C 0.374 177.689 177.300 0.025 0.000 1.216 14 P CA 0.419 63.542 63.100 0.039 0.000 0.776 14 P CB 0.801 32.524 31.700 0.038 0.000 0.881 15 G N 1.050 109.862 108.800 0.020 0.000 2.199 15 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.254 15 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.254 15 G C 0.459 175.361 174.900 0.004 0.000 0.982 15 G CA 0.288 45.395 45.100 0.011 0.000 0.632 15 G HN 0.874 nan 8.290 nan 0.000 0.529 16 A N -0.594 122.230 122.820 0.007 0.000 2.621 16 A HA 0.929 5.248 4.320 -0.000 0.000 0.267 16 A C 0.730 178.307 177.584 -0.013 0.000 1.506 16 A CA 0.855 52.891 52.037 -0.002 0.000 0.873 16 A CB 0.961 19.963 19.000 0.004 0.000 1.577 16 A HN 1.836 nan 8.150 nan 0.000 0.536 17 S N -1.940 113.747 115.700 -0.022 0.000 2.546 17 S HA 0.608 5.077 4.470 -0.000 0.000 0.274 17 S C -1.051 173.519 174.600 -0.050 0.000 1.121 17 S CA 0.022 58.197 58.200 -0.041 0.000 0.887 17 S CB 1.189 64.360 63.200 -0.048 0.000 1.094 17 S HN 1.885 nan 8.310 nan 0.000 0.474 18 V N 1.380 121.248 119.914 -0.076 0.000 2.914 18 V HA 0.757 4.877 4.120 -0.000 0.000 0.314 18 V C -0.748 175.278 176.094 -0.114 0.000 1.084 18 V CA -0.948 61.302 62.300 -0.084 0.000 0.963 18 V CB 1.789 33.558 31.823 -0.090 0.000 1.025 18 V HN 0.958 nan 8.190 nan 0.000 0.432 19 K N 2.936 123.282 120.400 -0.090 0.000 2.579 19 K HA 0.543 4.863 4.320 -0.000 0.000 0.225 19 K C -1.615 174.968 176.600 -0.028 0.000 0.992 19 K CA -0.701 55.532 56.287 -0.089 0.000 1.018 19 K CB 1.050 33.499 32.500 -0.084 0.000 1.249 19 K HN 0.658 nan 8.250 nan 0.000 0.489 20 L N 2.984 124.145 121.223 -0.105 0.000 2.367 20 L HA 0.238 4.578 4.340 -0.000 0.000 0.275 20 L C 0.458 177.415 176.870 0.145 0.000 1.129 20 L CA 0.320 55.155 54.840 -0.008 0.000 0.839 20 L CB 1.099 43.113 42.059 -0.076 0.000 1.133 20 L HN 0.613 nan 8.230 nan 0.000 0.453 21 S N 1.802 117.654 115.700 0.254 0.000 2.638 21 S HA 0.708 5.178 4.470 -0.000 0.000 0.298 21 S C -0.516 174.218 174.600 0.222 0.000 1.111 21 S CA -0.813 57.506 58.200 0.198 0.000 1.027 21 S CB 1.862 65.130 63.200 0.113 0.000 1.064 21 S HN 0.684 nan 8.310 nan 0.000 0.525 22 c N 2.279 120.926 118.600 0.079 0.000 2.679 22 c HA 0.580 5.150 4.570 -0.000 0.000 0.354 22 c C -0.606 173.454 174.090 -0.050 0.000 1.067 22 c CA -0.566 55.779 56.329 0.026 0.000 1.317 22 c CB -0.184 42.286 42.510 -0.067 0.000 1.843 22 c HN 1.091 nan 8.230 nan 0.000 0.459 23 K N 4.576 124.945 120.400 -0.051 0.000 2.257 23 K HA 0.646 4.965 4.320 -0.000 0.000 0.270 23 K C 0.238 176.811 176.600 -0.046 0.000 1.098 23 K CA -0.021 56.210 56.287 -0.094 0.000 0.943 23 K CB 0.596 33.045 32.500 -0.084 0.000 1.316 23 K HN 0.835 nan 8.250 nan 0.000 0.447 24 A N 2.844 125.646 122.820 -0.030 0.000 2.354 24 A HA 0.464 4.784 4.320 -0.000 0.000 0.269 24 A C -0.657 176.883 177.584 -0.072 0.000 1.109 24 A CA -0.384 51.689 52.037 0.060 0.000 0.800 24 A CB 0.500 19.676 19.000 0.294 0.000 1.045 24 A HN 0.748 nan 8.150 nan 0.000 0.489 25 S N 0.656 116.335 115.700 -0.036 0.000 2.599 25 S HA 0.606 5.076 4.470 -0.000 0.000 0.269 25 S C -0.074 174.508 174.600 -0.031 0.000 1.135 25 S CA 0.058 58.204 58.200 -0.089 0.000 1.027 25 S CB 0.665 63.818 63.200 -0.078 0.000 1.129 25 S HN 2.402 nan 8.310 nan 0.000 0.458 26 G N 1.163 109.949 108.800 -0.023 0.000 3.784 26 G HA2 0.268 4.228 3.960 -0.000 0.000 0.220 26 G HA3 0.268 4.228 3.960 -0.000 0.000 0.220 26 G C -0.545 174.443 174.900 0.147 0.000 0.895 26 G CA 0.391 45.513 45.100 0.037 0.000 0.939 26 G HN 1.861 nan 8.290 nan 0.000 0.708 27 Y N -1.222 119.054 120.300 -0.040 0.000 2.895 27 Y HA 0.701 5.251 4.550 -0.000 0.000 0.339 27 Y C -1.088 174.843 175.900 0.051 0.000 1.363 27 Y CA -2.186 55.917 58.100 0.005 0.000 1.085 27 Y CB 0.520 38.980 38.460 -0.000 0.000 1.500 27 Y HN 0.032 nan 8.280 nan 0.000 0.442 28 I N 3.289 123.895 120.570 0.059 0.000 2.308 28 I HA 0.100 4.270 4.170 -0.000 0.000 0.293 28 I C 0.751 176.801 176.117 -0.113 0.000 1.078 28 I CA -0.082 61.186 61.300 -0.053 0.000 1.292 28 I CB 0.397 38.421 38.000 0.040 0.000 1.423 28 I HN 0.728 nan 8.210 nan 0.000 0.493 29 F N 4.785 124.446 119.950 -0.482 0.000 2.085 29 F HA -0.311 4.216 4.527 -0.000 0.000 0.299 29 F C 2.330 178.054 175.800 -0.127 0.000 1.096 29 F CA 2.073 59.843 58.000 -0.384 0.000 1.227 29 F CB -0.082 38.738 39.000 -0.301 0.000 0.983 29 F HN 0.422 nan 8.300 nan 0.000 0.482 30 T N -0.940 113.546 114.554 -0.114 0.000 3.406 30 T HA 0.071 4.420 4.350 -0.000 0.000 0.244 30 T C 0.464 175.004 174.700 -0.266 0.000 0.949 30 T CA 0.475 62.412 62.100 -0.271 0.000 0.926 30 T CB -0.730 68.067 68.868 -0.117 0.000 1.089 30 T HN 0.221 nan 8.240 nan 0.000 0.604 31 D N -0.454 119.829 120.400 -0.195 0.000 2.479 31 D HA 0.227 4.866 4.640 -0.000 0.000 0.216 31 D C -0.702 175.322 176.300 -0.460 0.000 1.110 31 D CA 0.252 54.102 54.000 -0.250 0.000 0.841 31 D CB 0.593 41.292 40.800 -0.168 0.000 1.040 31 D HN 0.449 nan 8.370 nan 0.000 0.505 32 Y N -0.366 119.782 120.300 -0.255 0.000 2.442 32 Y HA 0.355 4.904 4.550 -0.000 0.000 0.344 32 Y C -0.347 175.317 175.900 -0.395 0.000 0.976 32 Y CA -1.375 56.581 58.100 -0.239 0.000 1.040 32 Y CB 0.993 39.337 38.460 -0.194 0.000 1.228 32 Y HN -0.227 nan 8.280 nan 0.000 0.451 33 Y N 3.339 123.641 120.300 0.004 0.000 2.652 33 Y HA 0.176 4.726 4.550 -0.000 0.000 0.344 33 Y C 0.507 176.306 175.900 -0.168 0.000 1.254 33 Y CA -0.076 57.995 58.100 -0.049 0.000 1.480 33 Y CB 0.323 38.806 38.460 0.039 0.000 1.345 33 Y HN 0.465 nan 8.280 nan 0.000 0.617 34 I N 1.110 121.659 120.570 -0.035 0.000 2.406 34 I HA 0.480 4.650 4.170 -0.000 0.000 0.290 34 I C -1.082 174.949 176.117 -0.144 0.000 0.999 34 I CA -0.541 60.663 61.300 -0.160 0.000 1.124 34 I CB 1.347 39.244 38.000 -0.172 0.000 1.289 34 I HN 0.531 nan 8.210 nan 0.000 0.441 35 N N 5.190 123.695 118.700 -0.325 0.000 2.417 35 N HA 0.394 5.134 4.740 -0.000 0.000 0.300 35 N C -1.796 173.543 175.510 -0.284 0.000 1.102 35 N CA -0.500 52.418 53.050 -0.221 0.000 0.886 35 N CB 1.395 39.636 38.487 -0.410 0.000 1.203 35 N HN 0.549 nan 8.380 nan 0.000 0.496 36 W N 1.367 122.612 121.300 -0.091 0.000 2.361 36 W HA 0.451 5.110 4.660 -0.000 0.000 0.314 36 W C -0.539 175.983 176.519 0.005 0.000 1.041 36 W CA -0.508 56.816 57.345 -0.034 0.000 1.241 36 W CB 1.099 30.515 29.460 -0.074 0.000 1.279 36 W HN 0.005 nan 8.180 nan 0.000 0.436 37 V N 4.461 124.589 119.914 0.357 0.000 2.555 37 V HA 0.506 4.625 4.120 -0.000 0.000 0.302 37 V C -0.043 176.327 176.094 0.460 0.000 1.038 37 V CA -1.396 61.163 62.300 0.431 0.000 0.887 37 V CB 1.723 33.887 31.823 0.568 0.000 0.991 37 V HN 0.448 nan 8.190 nan 0.000 0.434 38 R N 3.750 124.427 120.500 0.296 0.000 2.294 38 R HA 0.494 4.834 4.340 -0.000 0.000 0.319 38 R C -0.685 175.695 176.300 0.133 0.000 0.984 38 R CA -0.435 55.688 56.100 0.039 0.000 0.861 38 R CB 1.165 31.422 30.300 -0.071 0.000 1.104 38 R HN 0.838 nan 8.270 nan 0.000 0.451 39 Q N 5.276 125.089 119.800 0.021 0.000 2.394 39 Q HA 0.202 4.542 4.340 -0.000 0.000 0.261 39 Q C -0.904 175.008 176.000 -0.146 0.000 1.023 39 Q CA -0.629 55.122 55.803 -0.088 0.000 0.720 39 Q CB 1.252 29.887 28.738 -0.172 0.000 1.241 39 Q HN 0.599 nan 8.270 nan 0.000 0.483 40 R N 1.341 121.771 120.500 -0.117 0.000 2.784 40 R HA 0.068 4.408 4.340 -0.000 0.000 0.266 40 R C -0.143 176.109 176.300 -0.080 0.000 1.044 40 R CA 0.242 56.291 56.100 -0.084 0.000 1.151 40 R CB 0.756 31.038 30.300 -0.031 0.000 1.037 40 R HN 0.558 nan 8.270 nan 0.000 0.478 41 T N 1.664 116.191 114.554 -0.045 0.000 2.750 41 T HA 0.047 4.396 4.350 -0.000 0.000 0.277 41 T C 1.017 175.698 174.700 -0.033 0.000 0.996 41 T CA 1.443 63.526 62.100 -0.028 0.000 1.195 41 T CB -0.435 68.439 68.868 0.010 0.000 0.963 41 T HN 0.799 nan 8.240 nan 0.000 0.516 42 G N 3.988 112.760 108.800 -0.048 0.000 2.233 42 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.270 42 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.270 42 G C 0.036 174.898 174.900 -0.063 0.000 1.011 42 G CA 0.831 45.904 45.100 -0.046 0.000 0.762 42 G HN 0.818 nan 8.290 nan 0.000 0.511 43 Q N -1.117 118.623 119.800 -0.099 0.000 2.495 43 Q HA 0.629 4.968 4.340 -0.000 0.000 0.283 43 Q C 1.064 176.941 176.000 -0.205 0.000 1.097 43 Q CA -0.608 55.135 55.803 -0.101 0.000 0.836 43 Q CB 1.498 30.202 28.738 -0.056 0.000 1.426 43 Q HN 0.342 nan 8.270 nan 0.000 0.459 44 G N -0.063 108.651 108.800 -0.144 0.000 2.529 44 G HA2 0.288 4.248 3.960 -0.000 0.000 0.277 44 G HA3 0.288 4.248 3.960 -0.000 0.000 0.277 44 G C -0.833 173.916 174.900 -0.251 0.000 1.383 44 G CA -0.325 44.667 45.100 -0.179 0.000 1.050 44 G HN 0.345 nan 8.290 nan 0.000 0.526 45 F N -0.364 119.654 119.950 0.114 0.000 2.425 45 F HA 0.446 4.973 4.527 -0.000 0.000 0.331 45 F C 0.534 176.464 175.800 0.217 0.000 1.085 45 F CA -0.612 57.502 58.000 0.190 0.000 1.028 45 F CB 1.916 41.063 39.000 0.246 0.000 1.177 45 F HN 0.492 nan 8.300 nan 0.000 0.487 46 E N 1.435 121.901 120.200 0.443 0.000 2.283 46 E HA 0.160 4.510 4.350 -0.000 0.000 0.258 46 E C -1.694 175.189 176.600 0.471 0.000 0.893 46 E CA -0.976 55.686 56.400 0.436 0.000 0.798 46 E CB 1.035 30.981 29.700 0.410 0.000 1.242 46 E HN 0.662 nan 8.360 nan 0.000 0.414 47 W N 5.643 127.124 121.300 0.303 0.000 2.347 47 W HA 0.089 4.749 4.660 -0.000 0.000 0.333 47 W C -0.226 176.421 176.519 0.213 0.000 1.383 47 W CA 0.193 57.697 57.345 0.265 0.000 1.283 47 W CB 0.446 30.056 29.460 0.250 0.000 1.253 47 W HN 0.727 nan 8.180 nan 0.000 0.563 48 I N 4.728 124.924 120.570 -0.623 0.000 2.729 48 I HA 0.329 4.499 4.170 -0.000 0.000 0.256 48 I C 1.443 176.906 176.117 -1.090 0.000 1.115 48 I CA 0.769 61.518 61.300 -0.919 0.000 1.446 48 I CB -0.412 37.108 38.000 -0.801 0.000 1.176 48 I HN 0.556 nan 8.210 nan 0.000 0.446 49 G N 0.546 108.552 108.800 -1.325 0.000 2.466 49 G HA2 0.344 4.304 3.960 -0.000 0.000 0.291 49 G HA3 0.344 4.304 3.960 -0.000 0.000 0.291 49 G C -1.741 173.005 174.900 -0.256 0.000 1.460 49 G CA -0.428 44.072 45.100 -0.999 0.000 0.791 49 G HN 0.029 nan 8.290 nan 0.000 0.505 50 E N 0.478 120.745 120.200 0.112 0.000 2.373 50 E HA 0.358 4.708 4.350 -0.000 0.000 0.251 50 E C -1.115 175.581 176.600 0.161 0.000 0.923 50 E CA -0.687 55.864 56.400 0.252 0.000 0.798 50 E CB 1.359 31.291 29.700 0.386 0.000 1.303 50 E HN 0.449 nan 8.360 nan 0.000 0.412 51 I N 5.319 125.978 120.570 0.148 0.000 2.353 51 I HA 0.249 4.418 4.170 -0.000 0.000 0.293 51 I C -1.443 174.810 176.117 0.227 0.000 0.992 51 I CA -0.533 60.861 61.300 0.157 0.000 1.268 51 I CB 0.815 38.885 38.000 0.117 0.000 1.387 51 I HN 0.663 nan 8.210 nan 0.000 0.478 52 Y N 10.619 130.998 120.300 0.131 0.000 2.454 52 Y HA 0.404 4.954 4.550 -0.000 0.000 0.345 52 Y C -1.669 174.183 175.900 -0.079 0.000 0.970 52 Y CA -1.858 56.230 58.100 -0.019 0.000 1.204 52 Y CB 0.913 39.317 38.460 -0.093 0.000 1.122 52 Y HN 0.463 nan 8.280 nan 0.000 0.514 53 P HA -0.199 nan 4.420 nan 0.000 0.216 53 P C 1.463 178.635 177.300 -0.213 0.000 1.153 53 P CA 2.223 65.139 63.100 -0.306 0.000 0.858 53 P CB 0.121 31.437 31.700 -0.640 0.000 0.789 54 G N -0.092 108.409 108.800 -0.498 0.000 2.545 54 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.217 54 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.217 54 G C 1.916 176.926 174.900 0.183 0.000 1.218 54 G CA 1.665 46.720 45.100 -0.074 0.000 0.787 54 G HN 0.442 nan 8.290 nan 0.000 0.571 55 S N -0.554 115.404 115.700 0.431 0.000 2.310 55 S HA 0.368 4.837 4.470 -0.000 0.000 0.201 55 S C 1.819 176.525 174.600 0.177 0.000 1.032 55 S CA 2.115 60.453 58.200 0.231 0.000 0.993 55 S CB -0.275 63.001 63.200 0.126 0.000 0.970 55 S HN 1.471 nan 8.310 nan 0.000 0.446 56 G N 0.264 109.187 108.800 0.206 0.000 3.658 56 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.220 56 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.220 56 G C -0.557 174.433 174.900 0.150 0.000 0.917 56 G CA -0.327 44.865 45.100 0.153 0.000 0.865 56 G HN 0.474 nan 8.290 nan 0.000 0.652 57 N N 1.294 120.090 118.700 0.160 0.000 2.386 57 N HA 0.337 5.077 4.740 -0.000 0.000 0.273 57 N C -0.056 175.545 175.510 0.152 0.000 1.331 57 N CA 0.816 53.950 53.050 0.141 0.000 0.891 57 N CB 0.274 38.835 38.487 0.123 0.000 1.139 57 N HN 0.405 nan 8.380 nan 0.000 0.487 58 I N 1.671 122.296 120.570 0.093 0.000 2.362 58 I HA 0.272 4.442 4.170 -0.000 0.000 0.289 58 I C -0.530 175.551 176.117 -0.061 0.000 0.994 58 I CA -0.815 60.469 61.300 -0.026 0.000 1.158 58 I CB 1.439 39.376 38.000 -0.105 0.000 1.315 58 I HN 0.199 nan 8.210 nan 0.000 0.451 59 D N 6.662 127.030 120.400 -0.053 0.000 2.440 59 D HA 0.326 4.966 4.640 -0.000 0.000 0.239 59 D C -0.727 175.615 176.300 0.069 0.000 1.084 59 D CA -0.208 53.861 54.000 0.114 0.000 0.843 59 D CB 1.303 42.255 40.800 0.252 0.000 1.097 59 D HN 0.250 nan 8.370 nan 0.000 0.531 60 Y N 0.669 121.073 120.300 0.173 0.000 2.374 60 Y HA 0.171 4.721 4.550 -0.000 0.000 0.322 60 Y C 1.317 177.270 175.900 0.089 0.000 1.275 60 Y CA -0.761 57.337 58.100 -0.003 0.000 1.307 60 Y CB 0.834 39.309 38.460 0.024 0.000 1.282 60 Y HN 0.189 nan 8.280 nan 0.000 0.509 61 N N 1.561 120.307 118.700 0.075 0.000 2.444 61 N HA 0.008 4.748 4.740 -0.000 0.000 0.271 61 N C 0.647 176.342 175.510 0.308 0.000 1.069 61 N CA 0.228 53.490 53.050 0.354 0.000 0.965 61 N CB 0.776 39.504 38.487 0.402 0.000 1.092 61 N HN 0.770 nan 8.380 nan 0.000 0.476 62 E N 2.714 123.068 120.200 0.257 0.000 2.164 62 E HA -0.306 4.044 4.350 -0.000 0.000 0.206 62 E C 1.329 177.966 176.600 0.062 0.000 1.032 62 E CA 1.608 58.095 56.400 0.145 0.000 0.832 62 E CB 0.157 29.927 29.700 0.117 0.000 0.742 62 E HN 0.589 nan 8.360 nan 0.000 0.460 63 R N -0.427 120.080 120.500 0.011 0.000 2.080 63 R HA -0.140 4.200 4.340 -0.000 0.000 0.236 63 R C 1.807 177.925 176.300 -0.303 0.000 1.137 63 R CA 1.576 57.543 56.100 -0.221 0.000 0.943 63 R CB -0.252 29.787 30.300 -0.435 0.000 0.846 63 R HN 0.159 nan 8.270 nan 0.000 0.431 64 F N 0.924 120.896 119.950 0.035 0.000 2.692 64 F HA 0.168 4.695 4.527 -0.000 0.000 0.303 64 F C 1.826 177.585 175.800 -0.068 0.000 1.114 64 F CA -0.131 57.870 58.000 0.000 0.000 1.361 64 F CB -0.103 38.908 39.000 0.017 0.000 1.063 64 F HN -0.055 nan 8.300 nan 0.000 0.550 65 K N 1.446 121.878 120.400 0.053 0.000 1.980 65 K HA -0.258 4.062 4.320 -0.000 0.000 0.223 65 K C 1.272 177.753 176.600 -0.198 0.000 1.052 65 K CA 2.442 58.686 56.287 -0.072 0.000 0.974 65 K CB -0.272 32.218 32.500 -0.017 0.000 0.734 65 K HN 0.305 nan 8.250 nan 0.000 0.447 66 D N -0.605 119.728 120.400 -0.112 0.000 2.319 66 D HA -0.025 4.615 4.640 -0.000 0.000 0.230 66 D C 1.200 177.447 176.300 -0.089 0.000 1.094 66 D CA 0.380 54.311 54.000 -0.114 0.000 0.856 66 D CB 0.575 41.332 40.800 -0.071 0.000 0.915 66 D HN 0.132 nan 8.370 nan 0.000 0.517 67 K N 0.785 121.149 120.400 -0.060 0.000 2.159 67 K HA 0.385 4.705 4.320 -0.000 0.000 0.210 67 K C 0.415 176.997 176.600 -0.031 0.000 1.026 67 K CA 0.662 56.946 56.287 -0.005 0.000 0.959 67 K CB 0.033 32.591 32.500 0.096 0.000 0.890 67 K HN 0.055 nan 8.250 nan 0.000 0.459 68 A N 0.401 123.215 122.820 -0.009 0.000 2.303 68 A HA 0.544 4.864 4.320 -0.000 0.000 0.317 68 A C -0.823 176.708 177.584 -0.088 0.000 1.149 68 A CA -0.161 51.846 52.037 -0.050 0.000 0.822 68 A CB 0.623 19.602 19.000 -0.035 0.000 1.131 68 A HN 0.442 nan 8.150 nan 0.000 0.493 69 T N 0.842 115.385 114.554 -0.018 0.000 2.965 69 T HA 0.565 4.915 4.350 -0.000 0.000 0.306 69 T C -0.380 174.401 174.700 0.136 0.000 0.991 69 T CA -0.500 61.673 62.100 0.122 0.000 1.001 69 T CB -0.000 68.866 68.868 -0.004 0.000 0.984 69 T HN 0.468 nan 8.240 nan 0.000 0.446 70 L N 2.570 123.935 121.223 0.236 0.000 2.464 70 L HA 0.704 5.044 4.340 -0.000 0.000 0.264 70 L C 0.729 177.665 176.870 0.110 0.000 1.199 70 L CA -0.471 54.390 54.840 0.035 0.000 0.818 70 L CB 1.072 43.112 42.059 -0.031 0.000 1.102 70 L HN 0.878 nan 8.230 nan 0.000 0.473 71 T N 0.683 115.326 114.554 0.148 0.000 3.291 71 T HA 0.618 4.968 4.350 -0.000 0.000 0.344 71 T C -1.236 173.641 174.700 0.295 0.000 1.293 71 T CA -0.329 61.889 62.100 0.197 0.000 1.108 71 T CB 1.294 70.259 68.868 0.162 0.000 1.231 71 T HN 0.803 nan 8.240 nan 0.000 0.474 72 A N 2.905 125.882 122.820 0.262 0.000 2.322 72 A HA 0.837 5.156 4.320 -0.000 0.000 0.327 72 A C -0.899 176.844 177.584 0.267 0.000 1.134 72 A CA -0.580 51.641 52.037 0.307 0.000 0.831 72 A CB 1.626 20.813 19.000 0.311 0.000 1.288 72 A HN 0.761 nan 8.150 nan 0.000 0.472 73 D N -0.180 120.347 120.400 0.212 0.000 2.375 73 D HA 0.323 4.963 4.640 -0.000 0.000 0.259 73 D C 0.629 176.924 176.300 -0.008 0.000 1.235 73 D CA -0.302 53.761 54.000 0.105 0.000 0.924 73 D CB 0.790 41.662 40.800 0.119 0.000 1.143 73 D HN 0.466 nan 8.370 nan 0.000 0.529 74 K N 0.577 121.026 120.400 0.081 0.000 2.173 74 K HA -0.185 4.135 4.320 -0.000 0.000 0.207 74 K C 1.688 178.262 176.600 -0.044 0.000 1.046 74 K CA 1.206 57.541 56.287 0.080 0.000 0.929 74 K CB 0.054 32.604 32.500 0.083 0.000 0.720 74 K HN 0.254 nan 8.250 nan 0.000 0.453 75 S N 0.573 116.239 115.700 -0.056 0.000 2.326 75 S HA -0.101 4.369 4.470 -0.000 0.000 0.211 75 S C 1.945 176.457 174.600 -0.146 0.000 1.031 75 S CA 1.489 59.643 58.200 -0.076 0.000 0.985 75 S CB -0.251 62.924 63.200 -0.041 0.000 0.961 75 S HN 0.213 nan 8.310 nan 0.000 0.436 76 S N 1.268 116.878 115.700 -0.149 0.000 2.500 76 S HA 0.043 4.513 4.470 -0.000 0.000 0.239 76 S C 0.775 175.157 174.600 -0.363 0.000 0.989 76 S CA 0.816 58.904 58.200 -0.186 0.000 0.951 76 S CB -0.452 62.684 63.200 -0.106 0.000 0.759 76 S HN 0.636 nan 8.310 nan 0.000 0.523 77 S N 1.072 116.417 115.700 -0.591 0.000 3.581 77 S HA -0.149 4.321 4.470 -0.000 0.000 0.354 77 S C 0.273 174.098 174.600 -1.291 0.000 1.059 77 S CA 0.972 58.433 58.200 -1.231 0.000 1.060 77 S CB -1.862 60.913 63.200 -0.708 0.000 0.908 77 S HN 0.910 nan 8.310 nan 0.000 0.475 78 T N -1.967 112.060 114.554 -0.877 0.000 2.876 78 T HA 0.829 5.179 4.350 -0.000 0.000 0.289 78 T C -0.521 173.929 174.700 -0.417 0.000 1.014 78 T CA -0.185 61.584 62.100 -0.551 0.000 0.986 78 T CB 2.268 70.869 68.868 -0.446 0.000 1.021 78 T HN 0.739 nan 8.240 nan 0.000 0.458 79 A N 2.556 125.280 122.820 -0.160 0.000 2.350 79 A HA 0.797 5.117 4.320 -0.000 0.000 0.324 79 A C -1.354 176.224 177.584 -0.010 0.000 1.118 79 A CA -0.930 51.146 52.037 0.065 0.000 0.783 79 A CB 0.712 19.955 19.000 0.406 0.000 1.236 79 A HN 0.827 nan 8.150 nan 0.000 0.457 80 Y N 0.363 120.819 120.300 0.259 0.000 2.567 80 Y HA 0.708 5.257 4.550 -0.000 0.000 0.333 80 Y C 0.241 175.986 175.900 -0.259 0.000 1.106 80 Y CA -0.940 57.204 58.100 0.073 0.000 1.157 80 Y CB 1.885 40.339 38.460 -0.009 0.000 1.277 80 Y HN 0.644 nan 8.280 nan 0.000 0.490 81 M N 2.318 121.615 119.600 -0.506 0.000 2.151 81 M HA 0.342 4.822 4.480 -0.000 0.000 0.290 81 M C -1.545 174.500 176.300 -0.426 0.000 0.965 81 M CA -0.869 53.968 55.300 -0.773 0.000 0.930 81 M CB 1.395 33.007 32.600 -1.647 0.000 1.560 81 M HN 0.773 nan 8.290 nan 0.000 0.438 82 Q N 3.989 123.638 119.800 -0.251 0.000 2.307 82 Q HA 0.437 4.776 4.340 -0.000 0.000 0.259 82 Q C -1.948 173.941 176.000 -0.185 0.000 0.998 82 Q CA -0.029 55.667 55.803 -0.179 0.000 0.923 82 Q CB 0.823 29.494 28.738 -0.111 0.000 1.196 82 Q HN 0.731 nan 8.270 nan 0.000 0.416 83 L N 3.535 124.643 121.223 -0.192 0.000 2.319 83 L HA 0.560 4.900 4.340 -0.000 0.000 0.281 83 L C -0.970 175.839 176.870 -0.102 0.000 1.005 83 L CA 0.216 54.957 54.840 -0.165 0.000 0.828 83 L CB 1.715 43.622 42.059 -0.254 0.000 1.227 83 L HN 0.638 nan 8.230 nan 0.000 0.415 84 S N 1.220 116.880 115.700 -0.067 0.000 2.621 84 S HA 0.538 5.008 4.470 -0.000 0.000 0.302 84 S C 0.063 174.648 174.600 -0.025 0.000 1.093 84 S CA -0.103 58.068 58.200 -0.048 0.000 1.017 84 S CB 1.591 64.760 63.200 -0.051 0.000 1.077 84 S HN 0.861 nan 8.310 nan 0.000 0.517 85 S N 0.594 116.282 115.700 -0.020 0.000 3.477 85 S HA -0.183 4.287 4.470 -0.000 0.000 0.371 85 S C 0.056 174.659 174.600 0.006 0.000 0.965 85 S CA 0.182 58.377 58.200 -0.007 0.000 1.239 85 S CB -2.246 60.949 63.200 -0.008 0.000 0.918 85 S HN 0.576 nan 8.310 nan 0.000 0.498 86 L N 0.551 121.778 121.223 0.007 0.000 2.516 86 L HA 0.392 4.732 4.340 -0.000 0.000 0.288 86 L C 1.093 177.986 176.870 0.039 0.000 1.246 86 L CA 0.909 55.765 54.840 0.027 0.000 0.844 86 L CB 0.204 42.278 42.059 0.024 0.000 1.106 86 L HN 0.674 nan 8.230 nan 0.000 0.509 87 T N -0.545 114.043 114.554 0.057 0.000 2.865 87 T HA 0.226 4.576 4.350 -0.000 0.000 0.294 87 T C 0.898 175.642 174.700 0.073 0.000 1.119 87 T CA -0.360 61.773 62.100 0.055 0.000 1.007 87 T CB 1.809 70.704 68.868 0.046 0.000 1.225 87 T HN 0.587 nan 8.240 nan 0.000 0.515 88 S N 0.901 116.641 115.700 0.066 0.000 2.419 88 S HA -0.112 4.358 4.470 -0.000 0.000 0.235 88 S C 1.390 176.040 174.600 0.084 0.000 1.019 88 S CA 1.714 59.959 58.200 0.076 0.000 0.982 88 S CB -0.325 62.913 63.200 0.063 0.000 0.789 88 S HN 0.819 nan 8.310 nan 0.000 0.490 89 E N 0.444 120.692 120.200 0.079 0.000 2.437 89 E HA 0.090 4.439 4.350 -0.000 0.000 0.189 89 E C -0.001 176.671 176.600 0.119 0.000 1.054 89 E CA 0.095 56.545 56.400 0.083 0.000 0.874 89 E CB 0.027 29.765 29.700 0.062 0.000 1.011 89 E HN 0.252 nan 8.360 nan 0.000 0.474 90 D N 1.062 121.550 120.400 0.146 0.000 2.354 90 D HA 0.030 4.670 4.640 -0.000 0.000 0.209 90 D C -0.053 176.409 176.300 0.269 0.000 1.015 90 D CA 0.228 54.367 54.000 0.232 0.000 0.867 90 D CB 0.365 41.286 40.800 0.203 0.000 0.933 90 D HN -0.021 nan 8.370 nan 0.000 0.520 91 S N 0.778 116.583 115.700 0.175 0.000 2.498 91 S HA 0.499 4.969 4.470 -0.000 0.000 0.281 91 S C 0.324 174.971 174.600 0.078 0.000 1.265 91 S CA -0.205 58.084 58.200 0.148 0.000 1.071 91 S CB 0.966 64.236 63.200 0.116 0.000 0.894 91 S HN 0.348 nan 8.310 nan 0.000 0.491 92 A N 3.075 125.914 122.820 0.032 0.000 2.410 92 A HA 0.565 4.885 4.320 -0.000 0.000 0.300 92 A C -1.407 176.053 177.584 -0.208 0.000 1.077 92 A CA -0.760 51.194 52.037 -0.138 0.000 0.610 92 A CB 0.444 19.286 19.000 -0.264 0.000 1.371 92 A HN 0.509 nan 8.150 nan 0.000 0.510 93 V N 1.097 120.845 119.914 -0.277 0.000 2.385 93 V HA 0.388 4.508 4.120 -0.000 0.000 0.269 93 V C -1.171 174.664 176.094 -0.431 0.000 1.043 93 V CA 0.144 62.254 62.300 -0.317 0.000 0.906 93 V CB 0.208 31.826 31.823 -0.341 0.000 0.995 93 V HN 0.602 nan 8.190 nan 0.000 0.467 94 Y N 4.949 125.159 120.300 -0.151 0.000 2.385 94 Y HA 0.506 5.056 4.550 -0.000 0.000 0.341 94 Y C 0.026 175.922 175.900 -0.005 0.000 0.965 94 Y CA -0.329 57.797 58.100 0.042 0.000 1.180 94 Y CB 0.883 39.439 38.460 0.160 0.000 1.139 94 Y HN 0.502 nan 8.280 nan 0.000 0.502 95 F N 1.978 122.143 119.950 0.360 0.000 2.379 95 F HA 0.402 4.929 4.527 -0.000 0.000 0.332 95 F C 0.173 175.901 175.800 -0.121 0.000 1.096 95 F CA -0.706 57.420 58.000 0.210 0.000 1.105 95 F CB 1.022 40.266 39.000 0.406 0.000 1.189 95 F HN 0.374 nan 8.300 nan 0.000 0.515 96 c N 6.141 124.649 118.600 -0.154 0.000 2.301 96 c HA 0.723 5.293 4.570 -0.000 0.000 0.313 96 c C -0.418 173.421 174.090 -0.420 0.000 1.121 96 c CA -0.629 55.269 56.329 -0.719 0.000 1.507 96 c CB -1.593 40.378 42.510 -0.899 0.000 1.975 96 c HN 0.579 nan 8.230 nan 0.000 0.425 97 V N 4.802 124.398 119.914 -0.529 0.000 2.743 97 V HA 0.516 4.636 4.120 -0.000 0.000 0.301 97 V C 0.907 176.700 176.094 -0.503 0.000 1.057 97 V CA -0.697 61.235 62.300 -0.614 0.000 1.006 97 V CB 1.131 32.318 31.823 -1.061 0.000 1.024 97 V HN 0.791 nan 8.190 nan 0.000 0.473 98 R N 1.867 122.112 120.500 -0.425 0.000 4.031 98 R HA 0.384 4.724 4.340 -0.000 0.000 0.269 98 R C 0.967 177.022 176.300 -0.409 0.000 1.668 98 R CA 0.677 56.530 56.100 -0.412 0.000 1.432 98 R CB -0.558 29.410 30.300 -0.553 0.000 1.374 98 R HN 1.367 nan 8.270 nan 0.000 0.681 99 G N 1.422 109.917 108.800 -0.509 0.000 2.303 99 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.260 99 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.260 99 G C 0.086 174.691 174.900 -0.493 0.000 1.106 99 G CA -0.236 44.541 45.100 -0.539 0.000 0.900 99 G HN 0.502 nan 8.290 nan 0.000 0.495 100 F N -3.363 116.326 119.950 -0.435 0.000 2.973 100 F HA -0.276 4.251 4.527 -0.000 0.000 0.299 100 F C 1.955 177.608 175.800 -0.244 0.000 0.737 100 F CA 1.646 59.368 58.000 -0.463 0.000 1.151 100 F CB -1.589 37.267 39.000 -0.239 0.000 1.440 100 F HN 0.842 nan 8.300 nan 0.000 0.367 101 G N -2.026 106.694 108.800 -0.134 0.000 2.662 101 G HA2 0.149 4.109 3.960 -0.000 0.000 0.207 101 G HA3 0.149 4.109 3.960 -0.000 0.000 0.207 101 G C -0.350 174.558 174.900 0.014 0.000 1.154 101 G CA 0.463 45.543 45.100 -0.033 0.000 0.837 101 G HN 0.356 nan 8.290 nan 0.000 0.580 102 Y N 0.612 120.769 120.300 -0.238 0.000 2.345 102 Y HA 0.552 5.102 4.550 -0.000 0.000 0.331 102 Y C -1.155 174.652 175.900 -0.155 0.000 0.959 102 Y CA -2.059 55.955 58.100 -0.144 0.000 1.204 102 Y CB 0.764 39.083 38.460 -0.235 0.000 1.135 102 Y HN 0.100 nan 8.280 nan 0.000 0.477 103 W N 4.564 125.559 121.300 -0.508 0.000 2.218 103 W HA 0.513 5.173 4.660 -0.000 0.000 0.326 103 W C 0.838 177.163 176.519 -0.323 0.000 1.276 103 W CA 0.078 57.201 57.345 -0.369 0.000 1.210 103 W CB 0.791 29.998 29.460 -0.420 0.000 1.143 103 W HN 0.779 nan 8.180 nan 0.000 0.563 104 G N 1.132 110.008 108.800 0.127 0.000 2.653 104 G HA2 0.028 3.988 3.960 -0.000 0.000 0.265 104 G HA3 0.028 3.988 3.960 -0.000 0.000 0.265 104 G C 0.493 175.539 174.900 0.244 0.000 1.237 104 G CA -0.408 44.788 45.100 0.160 0.000 0.946 104 G HN 0.642 nan 8.290 nan 0.000 0.522 105 Q N -0.231 119.677 119.800 0.180 0.000 2.030 105 Q HA 0.175 4.515 4.340 -0.000 0.000 0.204 105 Q C 1.245 177.363 176.000 0.198 0.000 0.986 105 Q CA 1.268 57.168 55.803 0.161 0.000 0.843 105 Q CB -0.206 28.590 28.738 0.097 0.000 0.904 105 Q HN 1.078 nan 8.270 nan 0.000 0.420 106 G N -0.019 108.837 108.800 0.094 0.000 3.055 106 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.685 106 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.685 106 G C -0.828 174.001 174.900 -0.118 0.000 1.212 106 G CA -0.611 44.374 45.100 -0.191 0.000 0.822 106 G HN 0.031 nan 8.290 nan 0.000 0.610 107 T N 1.949 116.445 114.554 -0.096 0.000 2.770 107 T HA 0.591 4.940 4.350 -0.000 0.000 0.283 107 T C 0.453 175.151 174.700 -0.004 0.000 0.988 107 T CA -0.272 61.830 62.100 0.003 0.000 0.957 107 T CB 1.501 70.432 68.868 0.105 0.000 0.930 107 T HN 0.702 nan 8.240 nan 0.000 0.443 108 T N 4.605 119.143 114.554 -0.027 0.000 3.176 108 T HA 0.249 4.598 4.350 -0.000 0.000 0.301 108 T C 0.211 174.922 174.700 0.017 0.000 1.115 108 T CA -0.547 61.535 62.100 -0.030 0.000 1.027 108 T CB -0.489 68.338 68.868 -0.068 0.000 1.063 108 T HN 0.313 nan 8.240 nan 0.000 0.669 109 L N 3.704 124.996 121.223 0.115 0.000 2.397 109 L HA 0.564 4.904 4.340 -0.000 0.000 0.271 109 L C 0.397 177.326 176.870 0.099 0.000 1.148 109 L CA 0.493 55.409 54.840 0.126 0.000 0.825 109 L CB 1.096 43.288 42.059 0.222 0.000 1.117 109 L HN 0.478 nan 8.230 nan 0.000 0.456 110 T N 4.588 119.178 114.554 0.060 0.000 3.050 110 T HA 0.460 4.810 4.350 -0.000 0.000 0.310 110 T C -1.036 173.723 174.700 0.099 0.000 0.978 110 T CA -0.615 61.522 62.100 0.063 0.000 1.013 110 T CB 0.505 69.358 68.868 -0.025 0.000 1.000 110 T HN 0.381 nan 8.240 nan 0.000 0.447 111 V N 4.766 124.751 119.914 0.120 0.000 2.427 111 V HA 0.677 4.797 4.120 -0.000 0.000 0.268 111 V C 0.528 176.712 176.094 0.150 0.000 1.046 111 V CA -0.164 62.206 62.300 0.117 0.000 0.970 111 V CB 0.681 32.565 31.823 0.100 0.000 1.001 111 V HN 0.971 nan 8.190 nan 0.000 0.476 112 S N 2.901 118.700 115.700 0.165 0.000 2.543 112 S HA 0.319 4.789 4.470 -0.000 0.000 0.274 112 S C 0.585 175.266 174.600 0.134 0.000 1.149 112 S CA -0.392 57.921 58.200 0.188 0.000 0.866 112 S CB 2.209 65.630 63.200 0.369 0.000 1.111 112 S HN 0.610 nan 8.310 nan 0.000 0.457 113 S N 1.715 117.460 115.700 0.076 0.000 2.603 113 S HA 0.285 4.755 4.470 -0.000 0.000 0.220 113 S C 0.824 175.434 174.600 0.017 0.000 0.967 113 S CA 0.400 58.624 58.200 0.041 0.000 0.920 113 S CB -0.221 62.989 63.200 0.017 0.000 0.773 113 S HN 0.880 nan 8.310 nan 0.000 0.529 114 A N 2.684 125.503 122.820 -0.002 0.000 2.407 114 A HA 0.378 4.698 4.320 -0.000 0.000 0.248 114 A C 0.456 178.045 177.584 0.009 0.000 1.082 114 A CA -0.548 51.408 52.037 -0.134 0.000 0.785 114 A CB 0.236 18.889 19.000 -0.579 0.000 1.020 114 A HN 0.503 nan 8.150 nan 0.000 0.489 115 K N 0.925 121.311 120.400 -0.023 0.000 2.118 115 K HA 0.490 4.810 4.320 -0.000 0.000 0.264 115 K C -0.664 176.050 176.600 0.190 0.000 1.000 115 K CA -0.412 55.922 56.287 0.079 0.000 0.929 115 K CB 0.569 33.093 32.500 0.040 0.000 1.021 115 K HN 0.411 nan 8.250 nan 0.000 0.463 116 T N 2.081 116.776 114.554 0.235 0.000 2.851 116 T HA 0.183 4.533 4.350 -0.000 0.000 0.298 116 T C -0.357 174.496 174.700 0.255 0.000 0.977 116 T CA -0.328 61.962 62.100 0.317 0.000 1.126 116 T CB 0.552 69.553 68.868 0.223 0.000 0.916 116 T HN 0.741 nan 8.240 nan 0.000 0.529 117 T N 1.822 116.571 114.554 0.324 0.000 3.031 117 T HA 0.473 4.823 4.350 -0.000 0.000 0.305 117 T C -3.080 171.774 174.700 0.257 0.000 0.985 117 T CA -1.995 60.245 62.100 0.233 0.000 1.008 117 T CB 1.716 70.682 68.868 0.163 0.000 1.005 117 T HN 0.207 nan 8.240 nan 0.000 0.444 118 P HA 0.244 nan 4.420 nan 0.000 0.269 118 P C -2.454 174.889 177.300 0.072 0.000 1.217 118 P CA -1.101 62.105 63.100 0.178 0.000 0.783 118 P CB -0.255 31.535 31.700 0.150 0.000 0.898 119 P HA 0.127 nan 4.420 nan 0.000 0.276 119 P C -0.612 176.665 177.300 -0.039 0.000 1.252 119 P CA -0.181 62.939 63.100 0.034 0.000 0.802 119 P CB 0.639 32.314 31.700 -0.042 0.000 1.035 120 S N 0.145 115.800 115.700 -0.074 0.000 2.437 120 S HA 0.371 4.841 4.470 -0.000 0.000 0.305 120 S C -0.150 174.136 174.600 -0.523 0.000 1.109 120 S CA -0.611 57.412 58.200 -0.295 0.000 1.099 120 S CB 0.795 63.839 63.200 -0.259 0.000 1.004 120 S HN 0.189 nan 8.310 nan 0.000 0.475 121 V N 4.711 124.289 119.914 -0.559 0.000 2.347 121 V HA 0.413 4.533 4.120 -0.000 0.000 0.280 121 V C -1.296 174.506 176.094 -0.486 0.000 1.021 121 V CA -0.642 61.408 62.300 -0.418 0.000 0.847 121 V CB -0.033 31.653 31.823 -0.229 0.000 0.990 121 V HN 0.781 nan 8.190 nan 0.000 0.444 122 Y N 6.242 126.554 120.300 0.020 0.000 2.377 122 Y HA 0.580 5.130 4.550 -0.000 0.000 0.339 122 Y C -2.199 173.724 175.900 0.038 0.000 1.011 122 Y CA -3.208 54.910 58.100 0.029 0.000 1.093 122 Y CB 1.914 40.395 38.460 0.034 0.000 1.201 122 Y HN 0.404 nan 8.280 nan 0.000 0.455 123 P HA 0.190 nan 4.420 nan 0.000 0.285 123 P C -1.193 176.196 177.300 0.148 0.000 1.259 123 P CA -0.240 62.952 63.100 0.152 0.000 0.794 123 P CB 1.452 33.237 31.700 0.142 0.000 0.940 124 L N 2.906 124.209 121.223 0.133 0.000 2.295 124 L HA 0.732 5.072 4.340 -0.000 0.000 0.285 124 L C 0.631 177.524 176.870 0.038 0.000 1.035 124 L CA -0.747 54.145 54.840 0.087 0.000 0.806 124 L CB 0.566 42.674 42.059 0.081 0.000 1.214 124 L HN 0.497 nan 8.230 nan 0.000 0.426 125 A N 4.951 127.794 122.820 0.037 0.000 2.515 125 A HA 0.927 5.247 4.320 -0.000 0.000 0.296 125 A C -2.568 175.039 177.584 0.038 0.000 1.094 125 A CA -1.240 50.805 52.037 0.013 0.000 0.718 125 A CB 1.241 20.336 19.000 0.158 0.000 1.307 125 A HN 0.570 nan 8.150 nan 0.000 0.408 126 P HA 0.081 nan 4.420 nan 0.000 0.263 126 P C 0.885 178.238 177.300 0.088 0.000 1.175 126 P CA 0.832 63.974 63.100 0.070 0.000 0.761 126 P CB 0.525 32.310 31.700 0.141 0.000 0.794 127 G N 2.659 111.494 108.800 0.058 0.000 2.630 127 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.195 127 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.195 127 G C 0.474 175.407 174.900 0.055 0.000 1.493 127 G CA 0.478 45.608 45.100 0.050 0.000 0.890 127 G HN 0.634 nan 8.290 nan 0.000 0.475 128 S N -0.026 115.699 115.700 0.043 0.000 4.069 128 S HA 0.472 4.942 4.470 -0.000 0.000 0.192 128 S C 0.948 175.574 174.600 0.044 0.000 1.441 128 S CA 0.623 58.846 58.200 0.039 0.000 0.994 128 S CB -0.158 63.059 63.200 0.027 0.000 1.456 128 S HN 1.841 nan 8.310 nan 0.000 0.458 129 A N -0.019 122.837 122.820 0.059 0.000 2.596 129 A HA -0.081 4.239 4.320 -0.000 0.000 0.300 129 A C 0.871 178.488 177.584 0.055 0.000 1.495 129 A CA 0.594 52.668 52.037 0.062 0.000 0.769 129 A CB -2.130 16.897 19.000 0.045 0.000 1.047 129 A HN 1.928 nan 8.150 nan 0.000 0.436 130 A N 0.524 123.378 122.820 0.057 0.000 2.807 130 A HA 0.462 4.782 4.320 -0.000 0.000 0.307 130 A C 0.771 178.386 177.584 0.052 0.000 1.532 130 A CA 0.197 52.261 52.037 0.045 0.000 1.215 130 A CB 0.041 19.063 19.000 0.036 0.000 1.127 130 A HN 0.726 nan 8.150 nan 0.000 0.543 131 Q N 2.721 122.550 119.800 0.049 0.000 2.664 131 Q HA 0.077 4.417 4.340 -0.000 0.000 0.223 131 Q C -0.071 175.951 176.000 0.037 0.000 1.298 131 Q CA 0.538 56.371 55.803 0.050 0.000 0.965 131 Q CB -0.159 28.607 28.738 0.046 0.000 1.510 131 Q HN 0.657 nan 8.270 nan 0.000 0.567 132 T N 0.550 115.125 114.554 0.035 0.000 3.483 132 T HA 0.430 4.779 4.350 -0.000 0.000 0.258 132 T C -0.330 174.384 174.700 0.023 0.000 1.013 132 T CA -0.626 61.490 62.100 0.025 0.000 1.078 132 T CB -0.228 68.652 68.868 0.021 0.000 1.111 132 T HN 0.552 nan 8.240 nan 0.000 0.538 133 N N -0.701 118.015 118.700 0.027 0.000 3.452 133 N HA 0.099 4.839 4.740 -0.000 0.000 0.231 133 N C 0.314 175.841 175.510 0.028 0.000 1.264 133 N CA -0.159 52.905 53.050 0.023 0.000 0.928 133 N CB 1.371 39.870 38.487 0.020 0.000 1.547 133 N HN -0.011 nan 8.380 nan 0.000 0.509 134 S N 0.852 116.566 115.700 0.022 0.000 2.481 134 S HA 0.202 4.672 4.470 -0.000 0.000 0.231 134 S C 0.243 174.860 174.600 0.028 0.000 0.996 134 S CA 1.087 59.301 58.200 0.024 0.000 0.942 134 S CB -0.108 63.102 63.200 0.017 0.000 0.768 134 S HN 0.586 nan 8.310 nan 0.000 0.520 135 A N 0.587 123.422 122.820 0.024 0.000 2.371 135 A HA 0.713 5.033 4.320 -0.000 0.000 0.311 135 A C -0.897 176.699 177.584 0.020 0.000 1.068 135 A CA -0.560 51.489 52.037 0.021 0.000 0.744 135 A CB 1.882 20.884 19.000 0.003 0.000 1.239 135 A HN 0.191 nan 8.150 nan 0.000 0.435 136 V N 1.600 121.530 119.914 0.026 0.000 2.547 136 V HA 0.714 4.834 4.120 -0.000 0.000 0.299 136 V C 0.496 176.532 176.094 -0.097 0.000 1.040 136 V CA 0.030 62.330 62.300 0.000 0.000 0.913 136 V CB 1.916 33.792 31.823 0.089 0.000 0.992 136 V HN 1.066 nan 8.190 nan 0.000 0.449 137 T N 4.502 118.980 114.554 -0.126 0.000 2.833 137 T HA 0.713 5.063 4.350 -0.000 0.000 0.297 137 T C -0.490 174.071 174.700 -0.232 0.000 1.015 137 T CA -0.557 61.438 62.100 -0.175 0.000 0.963 137 T CB 0.391 69.205 68.868 -0.091 0.000 0.955 137 T HN 0.425 nan 8.240 nan 0.000 0.449 138 L N 2.748 123.753 121.223 -0.363 0.000 2.805 138 L HA 1.095 5.435 4.340 -0.000 0.000 0.242 138 L C 0.797 177.562 176.870 -0.175 0.000 1.180 138 L CA -1.319 53.321 54.840 -0.333 0.000 1.001 138 L CB 0.188 41.909 42.059 -0.563 0.000 1.864 138 L HN 0.926 nan 8.230 nan 0.000 0.551 139 G N -1.606 107.217 108.800 0.039 0.000 2.355 139 G HA2 0.451 4.411 3.960 -0.000 0.000 0.296 139 G HA3 0.451 4.411 3.960 -0.000 0.000 0.296 139 G C -1.747 173.415 174.900 0.436 0.000 1.507 139 G CA -0.237 45.063 45.100 0.334 0.000 0.823 139 G HN 1.084 nan 8.290 nan 0.000 0.569 140 c N 0.378 119.252 118.600 0.457 0.000 2.563 140 c HA 0.863 5.433 4.570 -0.000 0.000 0.314 140 c C -0.171 174.020 174.090 0.168 0.000 1.199 140 c CA -1.180 55.264 56.329 0.190 0.000 1.564 140 c CB 1.166 43.646 42.510 -0.049 0.000 2.173 140 c HN 1.030 nan 8.230 nan 0.000 0.485 141 L N 5.277 126.594 121.223 0.156 0.000 2.301 141 L HA 0.535 4.875 4.340 -0.000 0.000 0.278 141 L C -0.170 176.787 176.870 0.145 0.000 1.022 141 L CA 0.052 54.996 54.840 0.174 0.000 0.854 141 L CB 1.039 43.218 42.059 0.200 0.000 1.226 141 L HN 0.915 nan 8.230 nan 0.000 0.429 142 V N 6.884 126.865 119.914 0.111 0.000 2.372 142 V HA 0.307 4.427 4.120 -0.000 0.000 0.261 142 V C -0.109 176.095 176.094 0.182 0.000 1.055 142 V CA -0.322 62.028 62.300 0.083 0.000 0.930 142 V CB 0.833 32.682 31.823 0.042 0.000 1.031 142 V HN 0.882 nan 8.190 nan 0.000 0.479 143 K N 5.598 126.096 120.400 0.164 0.000 2.270 143 K HA 0.674 4.994 4.320 -0.000 0.000 0.255 143 K C 0.216 176.908 176.600 0.154 0.000 0.936 143 K CA 0.036 56.432 56.287 0.182 0.000 0.809 143 K CB 1.515 34.157 32.500 0.237 0.000 1.131 143 K HN 1.417 nan 8.250 nan 0.000 0.427 144 G N 4.005 112.855 108.800 0.083 0.000 2.502 144 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.273 144 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.273 144 G C -1.099 173.865 174.900 0.106 0.000 1.021 144 G CA 0.681 45.809 45.100 0.047 0.000 1.333 144 G HN 0.695 nan 8.290 nan 0.000 0.508 145 Y N -0.454 119.887 120.300 0.069 0.000 2.615 145 Y HA 0.888 5.438 4.550 -0.000 0.000 0.341 145 Y C -0.894 175.134 175.900 0.214 0.000 1.089 145 Y CA -3.341 54.755 58.100 -0.007 0.000 1.049 145 Y CB 1.444 39.710 38.460 -0.324 0.000 1.296 145 Y HN 0.873 nan 8.280 nan 0.000 0.470 146 F N 3.390 123.506 119.950 0.276 0.000 2.669 146 F HA 0.673 5.200 4.527 -0.000 0.000 0.315 146 F C -3.110 172.945 175.800 0.424 0.000 1.109 146 F CA -1.737 56.467 58.000 0.340 0.000 1.028 146 F CB 2.324 41.451 39.000 0.212 0.000 1.287 146 F HN 0.486 nan 8.300 nan 0.000 0.452 147 P HA 0.252 nan 4.420 nan 0.000 0.321 147 P C -0.928 176.307 177.300 -0.109 0.000 1.304 147 P CA -0.247 62.355 63.100 -0.830 0.000 0.759 147 P CB 1.115 32.195 31.700 -1.033 0.000 1.385 148 E N 0.287 120.285 120.200 -0.337 0.000 2.422 148 E HA 0.171 4.521 4.350 -0.000 0.000 0.260 148 E C -1.789 174.763 176.600 -0.079 0.000 1.108 148 E CA -0.688 55.596 56.400 -0.193 0.000 0.943 148 E CB -0.306 29.171 29.700 -0.371 0.000 0.961 148 E HN 0.423 nan 8.360 nan 0.000 0.443 149 P HA 0.419 nan 4.420 nan 0.000 0.332 149 P C -1.143 176.127 177.300 -0.051 0.000 1.233 149 P CA -0.596 62.483 63.100 -0.035 0.000 0.836 149 P CB 1.450 33.117 31.700 -0.055 0.000 1.369 150 V N -4.906 114.923 119.914 -0.141 0.000 2.808 150 V HA 0.596 4.716 4.120 -0.000 0.000 0.308 150 V C -0.577 175.444 176.094 -0.122 0.000 1.099 150 V CA -0.496 61.680 62.300 -0.207 0.000 0.920 150 V CB 1.166 32.667 31.823 -0.536 0.000 1.014 150 V HN 0.404 nan 8.190 nan 0.000 0.425 151 T N 3.745 118.239 114.554 -0.099 0.000 2.771 151 T HA 0.609 4.959 4.350 -0.000 0.000 0.291 151 T C -0.238 174.408 174.700 -0.088 0.000 0.954 151 T CA -0.169 61.889 62.100 -0.070 0.000 1.045 151 T CB 1.210 70.045 68.868 -0.055 0.000 0.917 151 T HN 0.747 nan 8.240 nan 0.000 0.484 152 V N 3.973 123.848 119.914 -0.066 0.000 2.376 152 V HA 0.586 4.706 4.120 -0.000 0.000 0.287 152 V C 0.390 176.438 176.094 -0.075 0.000 1.015 152 V CA -0.654 61.587 62.300 -0.099 0.000 0.834 152 V CB 1.497 33.289 31.823 -0.051 0.000 1.001 152 V HN 0.971 nan 8.190 nan 0.000 0.428 153 T N 3.530 117.989 114.554 -0.158 0.000 2.910 153 T HA 0.743 5.093 4.350 -0.000 0.000 0.287 153 T C -1.996 172.559 174.700 -0.242 0.000 1.050 153 T CA -0.447 61.613 62.100 -0.068 0.000 1.011 153 T CB 1.612 70.465 68.868 -0.026 0.000 1.195 153 T HN 0.495 nan 8.240 nan 0.000 0.540 154 W N 1.567 122.855 121.300 -0.020 0.000 2.781 154 W HA 0.497 5.157 4.660 -0.000 0.000 0.333 154 W C 0.078 176.595 176.519 -0.004 0.000 1.047 154 W CA -0.503 56.834 57.345 -0.013 0.000 1.236 154 W CB 0.909 30.354 29.460 -0.024 0.000 1.394 154 W HN 0.815 nan 8.180 nan 0.000 0.466 155 N N 1.659 120.475 118.700 0.193 0.000 2.735 155 N HA -0.230 4.510 4.740 -0.000 0.000 0.248 155 N C 0.067 175.620 175.510 0.072 0.000 1.083 155 N CA 1.610 54.737 53.050 0.128 0.000 0.703 155 N CB -1.629 36.947 38.487 0.148 0.000 1.005 155 N HN 0.483 nan 8.380 nan 0.000 0.550 156 S N -2.428 113.292 115.700 0.035 0.000 3.682 156 S HA -0.094 4.376 4.470 -0.000 0.000 0.354 156 S C 1.415 176.032 174.600 0.028 0.000 1.034 156 S CA 1.667 59.876 58.200 0.015 0.000 1.084 156 S CB -1.524 61.684 63.200 0.012 0.000 0.903 156 S HN 1.594 nan 8.310 nan 0.000 0.470 157 G N -0.790 108.037 108.800 0.045 0.000 2.268 157 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.240 157 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.240 157 G C 1.027 175.959 174.900 0.054 0.000 1.010 157 G CA 0.787 45.915 45.100 0.047 0.000 0.618 157 G HN 0.849 nan 8.290 nan 0.000 0.516 158 S N 0.048 115.784 115.700 0.059 0.000 2.365 158 S HA 0.013 4.483 4.470 -0.000 0.000 0.221 158 S C 1.062 175.695 174.600 0.055 0.000 1.037 158 S CA 1.272 59.504 58.200 0.053 0.000 1.060 158 S CB -0.159 63.076 63.200 0.058 0.000 0.974 158 S HN 0.415 nan 8.310 nan 0.000 0.427 159 L N 1.576 122.848 121.223 0.082 0.000 2.367 159 L HA 0.212 4.552 4.340 -0.000 0.000 0.275 159 L C 1.113 178.006 176.870 0.039 0.000 1.129 159 L CA 0.343 55.216 54.840 0.055 0.000 0.839 159 L CB 1.094 43.193 42.059 0.067 0.000 1.133 159 L HN 0.358 nan 8.230 nan 0.000 0.453 160 S N -0.594 115.096 115.700 -0.016 0.000 3.448 160 S HA 0.100 4.570 4.470 -0.000 0.000 0.254 160 S C 0.748 175.292 174.600 -0.092 0.000 1.102 160 S CA 0.104 58.283 58.200 -0.035 0.000 0.797 160 S CB -0.137 63.053 63.200 -0.016 0.000 0.891 160 S HN 0.413 nan 8.310 nan 0.000 0.474 161 S N 1.691 117.342 115.700 -0.081 0.000 2.507 161 S HA 0.452 4.922 4.470 -0.000 0.000 0.299 161 S C 0.996 175.507 174.600 -0.150 0.000 1.214 161 S CA 0.873 59.014 58.200 -0.098 0.000 1.137 161 S CB -0.827 62.335 63.200 -0.063 0.000 1.009 161 S HN 1.828 nan 8.310 nan 0.000 0.512 162 G N 2.867 111.536 108.800 -0.218 0.000 2.145 162 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.176 162 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.176 162 G C -0.197 174.422 174.900 -0.469 0.000 1.013 162 G CA -0.092 44.831 45.100 -0.295 0.000 0.689 162 G HN 1.132 nan 8.290 nan 0.000 0.506 163 V N 0.663 120.261 119.914 -0.528 0.000 2.555 163 V HA 0.836 4.956 4.120 -0.000 0.000 0.302 163 V C -0.381 175.344 176.094 -0.616 0.000 1.038 163 V CA -0.919 61.057 62.300 -0.540 0.000 0.887 163 V CB 1.457 33.055 31.823 -0.374 0.000 0.991 163 V HN 0.404 nan 8.190 nan 0.000 0.434 164 H N 2.810 121.759 119.070 -0.202 0.000 2.547 164 H HA 0.622 5.178 4.556 -0.000 0.000 0.342 164 H C -0.476 174.620 175.328 -0.387 0.000 1.048 164 H CA -0.480 55.371 56.048 -0.327 0.000 1.204 164 H CB 1.919 31.418 29.762 -0.438 0.000 1.493 164 H HN 0.598 nan 8.280 nan 0.000 0.511 165 T N 4.106 118.507 114.554 -0.255 0.000 2.786 165 T HA 0.321 4.671 4.350 -0.000 0.000 0.283 165 T C -0.590 173.955 174.700 -0.257 0.000 0.992 165 T CA -0.694 61.316 62.100 -0.150 0.000 0.954 165 T CB 0.190 69.073 68.868 0.025 0.000 0.934 165 T HN 0.253 nan 8.240 nan 0.000 0.440 166 F N 4.670 124.692 119.950 0.120 0.000 2.385 166 F HA 0.397 4.924 4.527 -0.000 0.000 0.336 166 F C -1.581 174.275 175.800 0.093 0.000 1.100 166 F CA -2.657 55.399 58.000 0.094 0.000 1.116 166 F CB 0.332 39.381 39.000 0.082 0.000 1.166 166 F HN 0.299 nan 8.300 nan 0.000 0.511 167 P HA 0.072 nan 4.420 nan 0.000 0.264 167 P C -0.550 176.867 177.300 0.195 0.000 1.193 167 P CA -0.172 63.032 63.100 0.172 0.000 0.763 167 P CB 0.510 32.290 31.700 0.134 0.000 0.810 168 A N 3.658 126.596 122.820 0.197 0.000 2.555 168 A HA 0.237 4.556 4.320 -0.000 0.000 0.233 168 A C 0.100 177.830 177.584 0.243 0.000 1.060 168 A CA 0.136 52.318 52.037 0.243 0.000 0.759 168 A CB -0.108 19.055 19.000 0.272 0.000 0.995 168 A HN 0.411 nan 8.150 nan 0.000 0.506 169 V N 3.871 123.902 119.914 0.196 0.000 2.483 169 V HA 0.244 4.364 4.120 -0.000 0.000 0.297 169 V C -0.286 175.799 176.094 -0.015 0.000 1.027 169 V CA -0.666 61.698 62.300 0.106 0.000 0.855 169 V CB 1.380 33.235 31.823 0.054 0.000 0.995 169 V HN 0.836 nan 8.190 nan 0.000 0.424 170 L N 4.531 125.665 121.223 -0.148 0.000 2.462 170 L HA 0.304 4.643 4.340 -0.000 0.000 0.272 170 L C 0.168 176.906 176.870 -0.221 0.000 1.166 170 L CA 0.992 55.580 54.840 -0.419 0.000 0.880 170 L CB 0.488 42.246 42.059 -0.501 0.000 1.142 170 L HN 0.850 nan 8.230 nan 0.000 0.473 171 Q N 3.322 122.994 119.800 -0.213 0.000 2.695 171 Q HA 0.338 4.678 4.340 -0.000 0.000 0.246 171 Q C -0.578 175.348 176.000 -0.124 0.000 0.961 171 Q CA -0.191 55.535 55.803 -0.128 0.000 0.708 171 Q CB 0.710 29.398 28.738 -0.083 0.000 1.282 171 Q HN 0.791 nan 8.270 nan 0.000 0.482 172 S N 3.489 119.119 115.700 -0.118 0.000 3.968 172 S HA -0.146 4.324 4.470 -0.000 0.000 0.373 172 S C 0.219 174.740 174.600 -0.132 0.000 0.974 172 S CA 1.036 59.174 58.200 -0.104 0.000 1.124 172 S CB -1.177 61.977 63.200 -0.077 0.000 0.862 172 S HN 1.111 nan 8.310 nan 0.000 0.492 173 D N -1.585 118.713 120.400 -0.169 0.000 2.792 173 D HA -0.191 4.449 4.640 -0.000 0.000 0.192 173 D C -0.278 175.887 176.300 -0.226 0.000 1.007 173 D CA 1.799 55.675 54.000 -0.206 0.000 1.020 173 D CB -0.796 39.885 40.800 -0.200 0.000 1.089 173 D HN 0.540 nan 8.370 nan 0.000 0.438 174 L N 0.710 121.813 121.223 -0.199 0.000 2.362 174 L HA 0.447 4.787 4.340 -0.000 0.000 0.271 174 L C -0.093 176.613 176.870 -0.274 0.000 1.002 174 L CA -0.687 54.070 54.840 -0.139 0.000 0.818 174 L CB 1.338 43.351 42.059 -0.076 0.000 1.298 174 L HN -0.074 nan 8.230 nan 0.000 0.420 175 Y N 0.915 121.039 120.300 -0.294 0.000 2.304 175 Y HA 0.365 4.915 4.550 -0.000 0.000 0.328 175 Y C 0.701 176.272 175.900 -0.548 0.000 1.123 175 Y CA 0.137 57.923 58.100 -0.524 0.000 1.218 175 Y CB 1.476 39.382 38.460 -0.924 0.000 1.207 175 Y HN 0.449 nan 8.280 nan 0.000 0.495 176 T N 5.137 119.635 114.554 -0.092 0.000 2.893 176 T HA 0.749 5.099 4.350 -0.000 0.000 0.291 176 T C -1.291 173.495 174.700 0.143 0.000 1.028 176 T CA -0.728 61.392 62.100 0.033 0.000 0.995 176 T CB 1.460 70.346 68.868 0.030 0.000 1.051 176 T HN 0.520 nan 8.240 nan 0.000 0.470 177 L N -0.347 121.003 121.223 0.211 0.000 2.775 177 L HA 0.933 5.272 4.340 -0.000 0.000 0.263 177 L C -0.897 176.106 176.870 0.222 0.000 1.017 177 L CA -0.755 54.222 54.840 0.229 0.000 0.891 177 L CB 1.654 43.883 42.059 0.282 0.000 1.482 177 L HN 0.701 nan 8.230 nan 0.000 0.410 178 S N -0.043 115.819 115.700 0.270 0.000 2.667 178 S HA 0.929 5.399 4.470 -0.000 0.000 0.292 178 S C -0.668 174.200 174.600 0.447 0.000 1.126 178 S CA -0.420 57.958 58.200 0.298 0.000 0.881 178 S CB 1.550 64.873 63.200 0.204 0.000 1.132 178 S HN 1.132 nan 8.310 nan 0.000 0.492 179 S N 0.522 116.481 115.700 0.432 0.000 2.548 179 S HA 0.746 5.216 4.470 -0.000 0.000 0.276 179 S C -1.182 173.732 174.600 0.524 0.000 1.129 179 S CA -0.542 57.954 58.200 0.493 0.000 0.931 179 S CB 1.185 64.692 63.200 0.510 0.000 1.068 179 S HN 1.267 nan 8.310 nan 0.000 0.480 180 S N 2.566 118.486 115.700 0.368 0.000 2.500 180 S HA 0.819 5.289 4.470 -0.000 0.000 0.301 180 S C -0.962 173.516 174.600 -0.203 0.000 1.092 180 S CA -0.757 57.534 58.200 0.151 0.000 1.030 180 S CB 1.548 64.906 63.200 0.263 0.000 1.031 180 S HN 0.853 nan 8.310 nan 0.000 0.483 181 V N 2.373 121.964 119.914 -0.539 0.000 2.656 181 V HA 0.712 4.831 4.120 -0.000 0.000 0.307 181 V C -0.790 175.022 176.094 -0.469 0.000 1.051 181 V CA -0.108 61.731 62.300 -0.769 0.000 0.893 181 V CB 2.215 33.092 31.823 -1.576 0.000 0.999 181 V HN 1.125 nan 8.190 nan 0.000 0.426 182 T N 6.166 120.521 114.554 -0.332 0.000 2.823 182 T HA 0.736 5.085 4.350 -0.000 0.000 0.279 182 T C -0.512 174.081 174.700 -0.177 0.000 0.998 182 T CA -0.322 61.654 62.100 -0.206 0.000 0.994 182 T CB 1.414 70.218 68.868 -0.108 0.000 0.960 182 T HN 1.036 nan 8.240 nan 0.000 0.448 183 V N 0.821 120.663 119.914 -0.119 0.000 3.130 183 V HA 0.756 4.876 4.120 -0.000 0.000 0.310 183 V C -3.150 172.945 176.094 0.003 0.000 1.158 183 V CA -3.412 58.858 62.300 -0.051 0.000 1.029 183 V CB 1.642 33.456 31.823 -0.016 0.000 1.057 183 V HN 0.475 nan 8.190 nan 0.000 0.436 184 P HA 0.247 nan 4.420 nan 0.000 0.267 184 P C 0.858 178.204 177.300 0.077 0.000 1.209 184 P CA 0.359 63.482 63.100 0.039 0.000 0.763 184 P CB 0.925 32.644 31.700 0.031 0.000 0.816 185 S N 1.808 117.555 115.700 0.079 0.000 2.423 185 S HA -0.172 4.298 4.470 -0.000 0.000 0.238 185 S C 1.462 176.119 174.600 0.094 0.000 1.028 185 S CA 1.844 60.112 58.200 0.113 0.000 1.000 185 S CB -0.761 62.491 63.200 0.086 0.000 0.797 185 S HN 0.644 nan 8.310 nan 0.000 0.487 186 S N 0.650 116.387 115.700 0.062 0.000 2.754 186 S HA 0.099 4.569 4.470 -0.000 0.000 0.223 186 S C 1.189 175.814 174.600 0.041 0.000 0.951 186 S CA 0.592 58.816 58.200 0.039 0.000 0.954 186 S CB -0.434 62.782 63.200 0.027 0.000 0.780 186 S HN 0.715 nan 8.310 nan 0.000 0.509 187 T N -3.865 110.733 114.554 0.074 0.000 3.358 187 T HA 0.088 4.438 4.350 -0.000 0.000 0.263 187 T C 1.168 175.937 174.700 0.117 0.000 0.998 187 T CA 0.199 62.347 62.100 0.080 0.000 1.130 187 T CB -0.917 68.002 68.868 0.085 0.000 1.165 187 T HN 0.405 nan 8.240 nan 0.000 0.426 188 W N 5.003 126.307 121.300 0.006 0.000 2.292 188 W HA -0.006 4.654 4.660 -0.000 0.000 0.330 188 W C -1.265 175.268 176.519 0.023 0.000 1.264 188 W CA 2.622 59.976 57.345 0.016 0.000 1.235 188 W CB -1.594 27.873 29.460 0.012 0.000 1.164 188 W HN 0.245 nan 8.180 nan 0.000 0.461 189 P HA -0.171 nan 4.420 nan 0.000 0.218 189 P C 1.542 178.584 177.300 -0.431 0.000 1.146 189 P CA 2.577 65.121 63.100 -0.927 0.000 0.813 189 P CB -0.187 31.148 31.700 -0.608 0.000 0.778 190 S N -0.493 115.074 115.700 -0.222 0.000 2.336 190 S HA -0.050 4.420 4.470 -0.000 0.000 0.216 190 S C 1.014 175.566 174.600 -0.080 0.000 1.032 190 S CA 0.564 58.694 58.200 -0.116 0.000 0.973 190 S CB -0.310 62.857 63.200 -0.054 0.000 0.888 190 S HN 0.253 nan 8.310 nan 0.000 0.455 191 E N 1.419 121.599 120.200 -0.032 0.000 2.166 191 E HA 0.301 4.651 4.350 -0.000 0.000 0.275 191 E C -0.519 176.120 176.600 0.066 0.000 0.941 191 E CA -0.297 56.114 56.400 0.018 0.000 0.784 191 E CB 1.257 30.983 29.700 0.043 0.000 1.115 191 E HN 0.076 nan 8.360 nan 0.000 0.399 192 T N 2.225 116.820 114.554 0.068 0.000 2.923 192 T HA 0.069 4.418 4.350 -0.000 0.000 0.304 192 T C -0.565 174.260 174.700 0.208 0.000 1.044 192 T CA -0.013 62.160 62.100 0.122 0.000 1.141 192 T CB 0.071 68.993 68.868 0.090 0.000 1.023 192 T HN 0.191 nan 8.240 nan 0.000 0.533 193 V N 5.222 125.326 119.914 0.316 0.000 2.525 193 V HA 0.622 4.741 4.120 -0.000 0.000 0.299 193 V C 0.167 176.458 176.094 0.328 0.000 1.034 193 V CA -0.775 61.731 62.300 0.345 0.000 0.863 193 V CB 1.976 34.045 31.823 0.410 0.000 0.999 193 V HN 1.082 nan 8.190 nan 0.000 0.423 194 T N 3.876 118.594 114.554 0.273 0.000 2.900 194 T HA 0.543 4.893 4.350 -0.000 0.000 0.295 194 T C -0.545 174.142 174.700 -0.021 0.000 1.044 194 T CA -0.441 61.742 62.100 0.137 0.000 0.995 194 T CB 1.270 70.175 68.868 0.062 0.000 1.072 194 T HN 1.072 nan 8.240 nan 0.000 0.473 195 c N 4.170 122.533 118.600 -0.396 0.000 2.329 195 c HA 0.857 5.427 4.570 -0.000 0.000 0.329 195 c C -0.436 173.340 174.090 -0.523 0.000 1.275 195 c CA -0.933 54.815 56.329 -0.968 0.000 1.726 195 c CB -0.784 40.641 42.510 -1.808 0.000 2.291 195 c HN 0.902 nan 8.230 nan 0.000 0.514 196 N N 2.662 121.092 118.700 -0.448 0.000 2.424 196 N HA 0.604 5.344 4.740 -0.000 0.000 0.271 196 N C -0.832 174.532 175.510 -0.244 0.000 0.985 196 N CA -0.500 52.395 53.050 -0.258 0.000 0.921 196 N CB 1.754 40.145 38.487 -0.160 0.000 1.149 196 N HN 0.649 nan 8.380 nan 0.000 0.492 197 V N 0.545 120.341 119.914 -0.197 0.000 2.547 197 V HA 0.869 4.989 4.120 -0.000 0.000 0.299 197 V C -0.143 175.876 176.094 -0.125 0.000 1.040 197 V CA -0.907 61.290 62.300 -0.171 0.000 0.913 197 V CB 1.382 33.100 31.823 -0.175 0.000 0.992 197 V HN 0.822 nan 8.190 nan 0.000 0.449 198 A N 2.766 125.517 122.820 -0.115 0.000 2.385 198 A HA 0.573 4.893 4.320 -0.000 0.000 0.290 198 A C -0.791 176.761 177.584 -0.054 0.000 1.094 198 A CA -0.456 51.535 52.037 -0.076 0.000 0.729 198 A CB 0.628 19.587 19.000 -0.069 0.000 1.194 198 A HN 0.985 nan 8.150 nan 0.000 0.442 199 H N 5.154 124.126 119.070 -0.164 0.000 2.725 199 H HA 0.296 4.852 4.556 -0.000 0.000 0.283 199 H C -2.239 173.025 175.328 -0.107 0.000 1.110 199 H CA -2.071 53.866 56.048 -0.184 0.000 1.289 199 H CB 1.581 31.218 29.762 -0.207 0.000 1.400 199 H HN 0.370 nan 8.280 nan 0.000 0.493 200 P HA -0.106 nan 4.420 nan 0.000 0.217 200 P C 1.409 178.514 177.300 -0.325 0.000 1.150 200 P CA 1.401 64.365 63.100 -0.226 0.000 0.832 200 P CB 0.156 31.767 31.700 -0.148 0.000 0.787 201 A N -0.088 122.406 122.820 -0.542 0.000 2.139 201 A HA -0.170 4.150 4.320 -0.000 0.000 0.221 201 A C 1.947 179.334 177.584 -0.329 0.000 1.159 201 A CA 2.267 54.045 52.037 -0.431 0.000 0.662 201 A CB -1.210 17.527 19.000 -0.437 0.000 0.796 201 A HN 0.389 nan 8.150 nan 0.000 0.463 202 S N -3.646 111.820 115.700 -0.389 0.000 2.733 202 S HA 0.322 4.792 4.470 -0.000 0.000 0.247 202 S C 0.413 174.964 174.600 -0.082 0.000 1.043 202 S CA 0.698 58.820 58.200 -0.131 0.000 1.066 202 S CB -0.116 63.095 63.200 0.019 0.000 1.045 202 S HN 0.784 nan 8.310 nan 0.000 0.586 203 S N 1.081 116.709 115.700 -0.119 0.000 3.711 203 S HA -0.114 4.356 4.470 -0.000 0.000 0.374 203 S C -0.278 174.299 174.600 -0.039 0.000 0.969 203 S CA 0.833 58.991 58.200 -0.069 0.000 1.198 203 S CB -2.074 61.100 63.200 -0.044 0.000 0.903 203 S HN 0.738 nan 8.310 nan 0.000 0.493 204 T N 2.055 116.590 114.554 -0.033 0.000 2.833 204 T HA 0.425 4.775 4.350 -0.000 0.000 0.297 204 T C -0.234 174.458 174.700 -0.014 0.000 1.015 204 T CA -0.537 61.564 62.100 0.001 0.000 0.963 204 T CB 1.287 70.190 68.868 0.060 0.000 0.955 204 T HN 0.350 nan 8.240 nan 0.000 0.449 205 K N 3.572 123.956 120.400 -0.027 0.000 2.307 205 K HA 0.687 5.007 4.320 -0.000 0.000 0.263 205 K C -1.164 175.407 176.600 -0.048 0.000 0.973 205 K CA -0.594 55.669 56.287 -0.041 0.000 0.846 205 K CB 0.952 33.429 32.500 -0.039 0.000 1.100 205 K HN 0.346 nan 8.250 nan 0.000 0.438 206 V N 2.836 122.709 119.914 -0.068 0.000 2.735 206 V HA 0.437 4.557 4.120 -0.000 0.000 0.310 206 V C -0.803 175.233 176.094 -0.096 0.000 1.061 206 V CA -1.030 61.223 62.300 -0.078 0.000 0.913 206 V CB 2.043 33.810 31.823 -0.093 0.000 1.005 206 V HN 0.791 nan 8.190 nan 0.000 0.428 207 D N 2.383 122.733 120.400 -0.083 0.000 2.457 207 D HA 0.612 5.252 4.640 -0.000 0.000 0.240 207 D C -0.823 175.428 176.300 -0.082 0.000 1.041 207 D CA -0.655 53.292 54.000 -0.088 0.000 0.861 207 D CB 2.823 43.590 40.800 -0.055 0.000 1.394 207 D HN 0.354 nan 8.370 nan 0.000 0.473 208 K N 1.403 121.744 120.400 -0.097 0.000 2.723 208 K HA 0.154 4.474 4.320 -0.000 0.000 0.229 208 K C -0.724 175.869 176.600 -0.012 0.000 1.022 208 K CA -0.526 55.722 56.287 -0.064 0.000 1.045 208 K CB 1.074 33.513 32.500 -0.102 0.000 1.227 208 K HN 0.214 nan 8.250 nan 0.000 0.516 209 K N 3.422 123.845 120.400 0.038 0.000 2.355 209 K HA 0.240 4.560 4.320 -0.000 0.000 0.270 209 K C -0.443 176.247 176.600 0.150 0.000 1.003 209 K CA -0.126 56.221 56.287 0.100 0.000 0.957 209 K CB 0.514 33.068 32.500 0.089 0.000 0.939 209 K HN 0.557 nan 8.250 nan 0.000 0.482 210 I N 5.092 125.810 120.570 0.247 0.000 2.412 210 I HA 0.094 4.264 4.170 -0.000 0.000 0.279 210 I C -0.318 176.047 176.117 0.414 0.000 1.063 210 I CA -0.980 60.515 61.300 0.324 0.000 1.193 210 I CB 1.318 39.528 38.000 0.350 0.000 1.370 210 I HN 0.325 nan 8.210 nan 0.000 0.479 211 V N 8.930 128.999 119.914 0.260 0.000 2.694 211 V HA -0.040 4.080 4.120 -0.000 0.000 0.306 211 V C -0.669 175.603 176.094 0.297 0.000 1.054 211 V CA -0.633 61.785 62.300 0.196 0.000 1.161 211 V CB 0.257 32.153 31.823 0.122 0.000 0.916 211 V HN 0.601 nan 8.190 nan 0.000 0.490 212 P HA -0.156 nan 4.420 nan 0.000 0.203 212 P C 0.370 177.836 177.300 0.276 0.000 1.002 212 P CA 1.327 64.519 63.100 0.153 0.000 0.964 212 P CB 0.426 32.025 31.700 -0.168 0.000 0.727 213 R N -2.542 118.040 120.500 0.136 0.000 2.826 213 R HA 0.138 4.478 4.340 -0.000 0.000 0.269 213 R C 0.232 176.575 176.300 0.070 0.000 1.031 213 R CA -0.418 55.755 56.100 0.121 0.000 0.900 213 R CB -0.012 30.366 30.300 0.131 0.000 1.318 213 R HN -0.228 nan 8.270 nan 0.000 0.447 214 D N -0.211 120.226 120.400 0.061 0.000 2.264 214 D HA 0.028 4.668 4.640 -0.000 0.000 0.208 214 D C 0.648 176.966 176.300 0.031 0.000 0.966 214 D CA 1.299 55.325 54.000 0.042 0.000 0.864 214 D CB -0.015 40.808 40.800 0.038 0.000 0.933 214 D HN 0.535 nan 8.370 nan 0.000 0.499 215 C N -2.764 116.555 119.300 0.032 0.000 5.996 215 C HA -0.020 4.439 4.460 -0.000 0.000 0.294 215 C C 1.690 176.692 174.990 0.019 0.000 2.098 215 C CA 0.834 59.865 59.018 0.021 0.000 1.881 215 C CB -1.214 26.533 27.740 0.013 0.000 2.961 215 C HN 0.525 nan 8.230 nan 0.000 0.453 216 G N -0.649 108.162 108.800 0.018 0.000 2.179 216 G HA2 0.095 4.055 3.960 -0.000 0.000 0.220 216 G HA3 0.095 4.055 3.960 -0.000 0.000 0.220 216 G C 0.372 175.286 174.900 0.023 0.000 0.990 216 G CA 0.990 46.102 45.100 0.020 0.000 0.646 216 G HN 2.556 nan 8.290 nan 0.000 0.517 217 C N 0.000 119.314 119.300 0.024 0.000 2.653 217 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 217 C CA 0.000 59.033 59.018 0.025 0.000 1.963 217 C CB 0.000 27.759 27.740 0.032 0.000 2.134 217 C HN 0.000 nan 8.230 nan 0.000 0.568