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 1ynk_1_H DATA FIRST_RESID 1 DATA SEQUENCE RVQLLESGAE LMKPGASVQI ScKATGYTFS EYWIEWVKER PGHGLEWIGE DATA SEQUENCE IPGSGRTNYR EKFKGKATFT ADTSSNTAYM QLTSEDSAVY YcTRGYSSMD DATA SEQUENCE YWGQGTSVTV SAAKTTPPSV YPLAPGCGDT TGSSVTLGcL VKGYFPESVT DATA SEQUENCE VTWNSGSLSS SVHTFPALLQ SGLYTMSSSV TVPSSTWPSQ TVTcSVAHPA DATA SEQUENCE SSTTVDKKLE PSGPI 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.213 176.300 -0.145 0.000 0.893 1 R CA 0.000 56.050 56.100 -0.084 0.000 0.921 1 R CB 0.000 30.275 30.300 -0.041 0.000 0.687 2 V N 3.703 123.415 119.914 -0.337 0.000 2.458 2 V HA 0.105 4.225 4.120 -0.000 0.000 0.287 2 V C 0.280 176.198 176.094 -0.295 0.000 1.009 2 V CA 0.492 62.516 62.300 -0.460 0.000 1.091 2 V CB 0.134 31.186 31.823 -1.284 0.000 0.960 2 V HN 0.576 nan 8.190 nan 0.000 0.476 3 Q N 4.521 124.265 119.800 -0.094 0.000 2.353 3 Q HA 0.658 4.998 4.340 -0.000 0.000 0.268 3 Q C -1.492 174.522 176.000 0.024 0.000 1.045 3 Q CA -0.880 54.911 55.803 -0.019 0.000 0.811 3 Q CB 2.634 31.365 28.738 -0.012 0.000 1.305 3 Q HN 0.544 nan 8.270 nan 0.000 0.447 4 L N 2.525 123.776 121.223 0.047 0.000 2.319 4 L HA 0.408 4.748 4.340 -0.000 0.000 0.281 4 L C -1.103 175.789 176.870 0.036 0.000 1.005 4 L CA -0.117 54.746 54.840 0.038 0.000 0.828 4 L CB 1.411 43.488 42.059 0.030 0.000 1.227 4 L HN 0.436 nan 8.230 nan 0.000 0.415 5 L N 4.078 125.307 121.223 0.010 0.000 2.280 5 L HA 0.495 4.835 4.340 -0.000 0.000 0.287 5 L C -0.145 176.740 176.870 0.025 0.000 1.023 5 L CA -0.242 54.611 54.840 0.021 0.000 0.819 5 L CB 1.425 43.486 42.059 0.003 0.000 1.212 5 L HN 0.696 nan 8.230 nan 0.000 0.420 6 E N 1.901 122.134 120.200 0.056 0.000 2.283 6 E HA 0.277 4.627 4.350 -0.000 0.000 0.267 6 E C 0.008 176.657 176.600 0.081 0.000 1.045 6 E CA -0.551 55.898 56.400 0.083 0.000 0.884 6 E CB 1.510 31.277 29.700 0.112 0.000 1.106 6 E HN 0.677 nan 8.360 nan 0.000 0.408 7 S N 0.241 116.003 115.700 0.103 0.000 2.587 7 S HA 0.255 4.724 4.470 -0.000 0.000 0.260 7 S C 0.618 175.268 174.600 0.083 0.000 1.353 7 S CA -0.601 57.654 58.200 0.091 0.000 0.995 7 S CB 0.765 64.028 63.200 0.107 0.000 0.912 7 S HN 0.597 nan 8.310 nan 0.000 0.568 8 G N -0.435 108.405 108.800 0.067 0.000 2.580 8 G HA2 0.534 4.494 3.960 -0.000 0.000 0.278 8 G HA3 0.534 4.494 3.960 -0.000 0.000 0.278 8 G C 0.178 175.117 174.900 0.064 0.000 1.212 8 G CA -0.640 44.494 45.100 0.057 0.000 0.939 8 G HN 1.258 nan 8.290 nan 0.000 0.513 9 A N 0.075 122.929 122.820 0.056 0.000 2.587 9 A HA 0.336 4.656 4.320 -0.000 0.000 0.235 9 A C 0.396 178.021 177.584 0.068 0.000 1.044 9 A CA 0.476 52.551 52.037 0.065 0.000 0.754 9 A CB 0.058 19.087 19.000 0.048 0.000 0.968 9 A HN 0.537 nan 8.150 nan 0.000 0.509 10 E N 1.777 122.030 120.200 0.088 0.000 2.171 10 E HA 0.474 4.824 4.350 -0.000 0.000 0.271 10 E C -1.238 175.430 176.600 0.114 0.000 0.916 10 E CA -0.440 56.012 56.400 0.087 0.000 0.774 10 E CB 1.745 31.489 29.700 0.075 0.000 1.128 10 E HN 0.566 nan 8.360 nan 0.000 0.403 11 L N 3.622 124.916 121.223 0.119 0.000 2.295 11 L HA 0.416 4.756 4.340 -0.000 0.000 0.281 11 L C -0.332 176.633 176.870 0.159 0.000 1.018 11 L CA -0.418 54.533 54.840 0.186 0.000 0.841 11 L CB 0.504 42.686 42.059 0.206 0.000 1.218 11 L HN 0.260 nan 8.230 nan 0.000 0.424 12 M N 2.442 122.130 119.600 0.146 0.000 2.393 12 M HA 0.423 4.903 4.480 -0.000 0.000 0.316 12 M C -0.348 175.991 176.300 0.064 0.000 1.087 12 M CA -1.000 54.352 55.300 0.087 0.000 0.937 12 M CB 2.048 34.686 32.600 0.064 0.000 1.668 12 M HN 0.350 nan 8.290 nan 0.000 0.438 13 K N 2.734 123.157 120.400 0.037 0.000 2.414 13 K HA 0.234 4.554 4.320 -0.000 0.000 0.272 13 K C -2.232 174.367 176.600 -0.002 0.000 0.993 13 K CA -0.962 55.329 56.287 0.007 0.000 0.964 13 K CB -0.196 32.306 32.500 0.003 0.000 0.925 13 K HN 0.296 nan 8.250 nan 0.000 0.487 14 P HA -0.038 nan 4.420 nan 0.000 0.268 14 P C 0.656 177.946 177.300 -0.016 0.000 1.208 14 P CA 0.453 63.542 63.100 -0.018 0.000 0.777 14 P CB 0.619 32.301 31.700 -0.031 0.000 0.875 15 G N 0.001 108.792 108.800 -0.015 0.000 2.267 15 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.257 15 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.257 15 G C 0.512 175.401 174.900 -0.018 0.000 0.998 15 G CA 0.259 45.348 45.100 -0.018 0.000 0.620 15 G HN 0.877 nan 8.290 nan 0.000 0.529 16 A N -0.118 122.694 122.820 -0.013 0.000 2.280 16 A HA 0.780 5.100 4.320 -0.000 0.000 0.268 16 A C 0.678 178.249 177.584 -0.022 0.000 1.111 16 A CA 0.933 52.962 52.037 -0.014 0.000 0.814 16 A CB 0.599 19.597 19.000 -0.003 0.000 1.093 16 A HN 1.059 nan 8.150 nan 0.000 0.498 17 S N -1.197 114.485 115.700 -0.029 0.000 2.475 17 S HA 0.544 5.014 4.470 -0.000 0.000 0.298 17 S C -0.642 173.932 174.600 -0.043 0.000 1.119 17 S CA -0.493 57.680 58.200 -0.045 0.000 1.085 17 S CB 1.468 64.636 63.200 -0.053 0.000 1.028 17 S HN 0.837 nan 8.310 nan 0.000 0.489 18 V N 2.798 122.674 119.914 -0.064 0.000 2.815 18 V HA 0.588 4.708 4.120 -0.000 0.000 0.314 18 V C -0.959 175.080 176.094 -0.092 0.000 1.064 18 V CA -0.604 61.659 62.300 -0.062 0.000 0.952 18 V CB 1.939 33.728 31.823 -0.058 0.000 1.020 18 V HN 0.909 nan 8.190 nan 0.000 0.439 19 Q N 5.025 124.791 119.800 -0.056 0.000 2.327 19 Q HA 0.556 4.896 4.340 -0.000 0.000 0.270 19 Q C -1.612 174.398 176.000 0.016 0.000 1.022 19 Q CA -0.550 55.227 55.803 -0.042 0.000 0.773 19 Q CB 1.637 30.360 28.738 -0.026 0.000 1.251 19 Q HN 0.771 nan 8.270 nan 0.000 0.457 20 I N 2.867 123.424 120.570 -0.023 0.000 2.385 20 I HA 0.282 4.452 4.170 -0.000 0.000 0.294 20 I C 0.272 176.532 176.117 0.238 0.000 0.988 20 I CA -0.474 60.876 61.300 0.083 0.000 1.265 20 I CB 1.804 39.846 38.000 0.071 0.000 1.388 20 I HN 0.636 nan 8.210 nan 0.000 0.480 21 S N 4.745 120.607 115.700 0.271 0.000 2.651 21 S HA 0.615 5.085 4.470 -0.000 0.000 0.291 21 S C -0.627 174.079 174.600 0.177 0.000 1.141 21 S CA -0.710 57.596 58.200 0.177 0.000 1.027 21 S CB 1.866 65.123 63.200 0.095 0.000 1.043 21 S HN 0.785 nan 8.310 nan 0.000 0.530 22 c N 2.868 121.482 118.600 0.024 0.000 2.679 22 c HA 0.682 5.252 4.570 -0.000 0.000 0.354 22 c C -0.920 173.102 174.090 -0.113 0.000 1.067 22 c CA -0.594 55.726 56.329 -0.015 0.000 1.317 22 c CB 0.182 42.644 42.510 -0.081 0.000 1.843 22 c HN 1.017 nan 8.230 nan 0.000 0.459 23 K N 4.312 124.645 120.400 -0.112 0.000 2.262 23 K HA 0.730 5.050 4.320 -0.000 0.000 0.282 23 K C -0.215 176.304 176.600 -0.135 0.000 1.066 23 K CA 0.002 56.188 56.287 -0.169 0.000 0.901 23 K CB 0.993 33.422 32.500 -0.118 0.000 1.089 23 K HN 0.844 nan 8.250 nan 0.000 0.476 24 A N 3.914 126.604 122.820 -0.217 0.000 2.271 24 A HA 0.632 4.952 4.320 -0.000 0.000 0.317 24 A C -0.459 176.988 177.584 -0.227 0.000 1.245 24 A CA -0.455 51.527 52.037 -0.092 0.000 0.857 24 A CB 0.322 19.336 19.000 0.024 0.000 1.175 24 A HN 0.840 nan 8.150 nan 0.000 0.512 25 T N -1.324 113.164 114.554 -0.110 0.000 2.887 25 T HA 0.741 5.091 4.350 -0.000 0.000 0.292 25 T C 0.769 175.437 174.700 -0.053 0.000 1.087 25 T CA -0.079 61.932 62.100 -0.147 0.000 1.009 25 T CB 1.467 70.275 68.868 -0.102 0.000 1.203 25 T HN 2.258 nan 8.240 nan 0.000 0.518 26 G N 0.104 108.867 108.800 -0.061 0.000 2.176 26 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.253 26 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.253 26 G C -0.187 174.775 174.900 0.104 0.000 0.979 26 G CA 0.856 45.958 45.100 0.003 0.000 0.641 26 G HN 1.820 nan 8.290 nan 0.000 0.530 27 Y N -2.529 117.723 120.300 -0.080 0.000 2.788 27 Y HA 0.695 5.245 4.550 -0.000 0.000 0.335 27 Y C -0.232 175.701 175.900 0.055 0.000 1.287 27 Y CA -0.789 57.287 58.100 -0.039 0.000 1.068 27 Y CB 0.254 38.627 38.460 -0.145 0.000 1.340 27 Y HN 0.169 nan 8.280 nan 0.000 0.449 28 T N 3.199 117.865 114.554 0.186 0.000 2.723 28 T HA 0.137 4.487 4.350 -0.000 0.000 0.297 28 T C 0.237 175.018 174.700 0.135 0.000 0.925 28 T CA -0.153 62.006 62.100 0.099 0.000 1.030 28 T CB 0.095 69.059 68.868 0.160 0.000 0.905 28 T HN 0.600 nan 8.240 nan 0.000 0.502 29 F N 3.685 123.466 119.950 -0.281 0.000 2.186 29 F HA -0.068 4.459 4.527 -0.000 0.000 0.299 29 F C 2.372 178.191 175.800 0.032 0.000 1.090 29 F CA 1.482 59.321 58.000 -0.268 0.000 1.307 29 F CB -0.258 38.566 39.000 -0.294 0.000 1.019 29 F HN 0.565 nan 8.300 nan 0.000 0.489 30 S N -1.142 114.545 115.700 -0.022 0.000 2.603 30 S HA 0.006 4.476 4.470 -0.000 0.000 0.220 30 S C 1.424 175.946 174.600 -0.131 0.000 0.967 30 S CA 0.392 58.491 58.200 -0.167 0.000 0.920 30 S CB -0.366 62.790 63.200 -0.074 0.000 0.773 30 S HN 0.303 nan 8.310 nan 0.000 0.529 31 E N 0.494 120.692 120.200 -0.002 0.000 2.385 31 E HA 0.286 4.636 4.350 -0.000 0.000 0.194 31 E C -0.841 175.580 176.600 -0.298 0.000 1.013 31 E CA 0.429 56.750 56.400 -0.130 0.000 0.866 31 E CB 0.050 29.684 29.700 -0.110 0.000 0.832 31 E HN 0.726 nan 8.360 nan 0.000 0.500 32 Y N -1.522 118.781 120.300 0.005 0.000 2.477 32 Y HA 0.337 4.887 4.550 -0.000 0.000 0.347 32 Y C -0.450 175.387 175.900 -0.104 0.000 0.981 32 Y CA -1.530 56.617 58.100 0.080 0.000 1.033 32 Y CB 0.839 39.368 38.460 0.115 0.000 1.245 32 Y HN -0.151 nan 8.280 nan 0.000 0.455 33 W N 3.644 125.014 121.300 0.117 0.000 2.148 33 W HA 0.298 4.958 4.660 0.000 0.000 0.347 33 W C -0.506 175.973 176.519 -0.067 0.000 1.288 33 W CA -0.128 57.209 57.345 -0.013 0.000 1.252 33 W CB 0.196 29.649 29.460 -0.012 0.000 1.156 33 W HN 0.098 nan 8.180 nan 0.000 0.580 34 I N 3.034 123.629 120.570 0.040 0.000 2.354 34 I HA 0.193 4.363 4.170 -0.000 0.000 0.292 34 I C 0.073 176.028 176.117 -0.269 0.000 0.989 34 I CA -1.266 59.934 61.300 -0.167 0.000 1.188 34 I CB 0.959 38.828 38.000 -0.218 0.000 1.342 34 I HN 0.385 nan 8.210 nan 0.000 0.457 35 E N 5.040 125.011 120.200 -0.383 0.000 2.214 35 E HA 0.372 4.722 4.350 -0.000 0.000 0.274 35 E C -1.450 174.740 176.600 -0.684 0.000 0.977 35 E CA -0.437 55.746 56.400 -0.361 0.000 0.827 35 E CB 1.865 31.485 29.700 -0.133 0.000 1.130 35 E HN 0.351 nan 8.360 nan 0.000 0.394 36 W N 0.902 121.942 121.300 -0.432 0.000 2.587 36 W HA 0.495 5.155 4.660 -0.000 0.000 0.324 36 W C -0.627 175.790 176.519 -0.171 0.000 1.040 36 W CA -0.600 56.588 57.345 -0.262 0.000 1.222 36 W CB 1.472 30.794 29.460 -0.230 0.000 1.381 36 W HN 0.078 nan 8.180 nan 0.000 0.483 37 V N 2.911 122.981 119.914 0.259 0.000 2.841 37 V HA 0.438 4.558 4.120 -0.000 0.000 0.310 37 V C -0.569 175.734 176.094 0.348 0.000 1.090 37 V CA -1.641 60.834 62.300 0.292 0.000 0.930 37 V CB 1.977 34.006 31.823 0.343 0.000 1.014 37 V HN 0.425 nan 8.190 nan 0.000 0.425 38 K N 2.827 123.367 120.400 0.233 0.000 2.206 38 K HA 0.634 4.954 4.320 -0.000 0.000 0.264 38 K C -0.876 175.789 176.600 0.108 0.000 0.967 38 K CA -0.450 55.860 56.287 0.038 0.000 0.844 38 K CB 1.634 34.169 32.500 0.059 0.000 1.099 38 K HN 0.861 nan 8.250 nan 0.000 0.441 39 E N 4.025 124.239 120.200 0.024 0.000 2.241 39 E HA 0.241 4.591 4.350 -0.000 0.000 0.263 39 E C -1.665 174.959 176.600 0.039 0.000 0.882 39 E CA -0.763 55.712 56.400 0.125 0.000 0.769 39 E CB 1.392 31.260 29.700 0.281 0.000 1.185 39 E HN 0.524 nan 8.360 nan 0.000 0.415 40 R N 5.065 125.622 120.500 0.095 0.000 2.533 40 R HA 0.425 4.765 4.340 -0.000 0.000 0.288 40 R C -2.774 173.633 176.300 0.179 0.000 1.039 40 R CA -2.012 54.141 56.100 0.087 0.000 0.909 40 R CB 1.528 31.846 30.300 0.030 0.000 1.195 40 R HN 0.323 nan 8.270 nan 0.000 0.438 41 P HA 0.011 nan 4.420 nan 0.000 0.264 41 P C 0.405 177.828 177.300 0.205 0.000 1.179 41 P CA 1.293 64.484 63.100 0.152 0.000 0.763 41 P CB 0.599 32.376 31.700 0.127 0.000 0.806 42 G N 1.819 110.677 108.800 0.096 0.000 2.180 42 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.263 42 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.263 42 G C 0.387 175.123 174.900 -0.274 0.000 0.989 42 G CA 0.478 45.554 45.100 -0.040 0.000 0.692 42 G HN 0.710 nan 8.290 nan 0.000 0.526 43 H N -0.527 118.580 119.070 0.062 0.000 2.567 43 H HA 0.472 5.028 4.556 -0.000 0.000 0.267 43 H C 1.859 177.238 175.328 0.085 0.000 1.148 43 H CA 0.493 56.585 56.048 0.074 0.000 1.031 43 H CB 0.324 30.137 29.762 0.084 0.000 1.691 43 H HN 0.901 nan 8.280 nan 0.000 0.588 44 G N 1.086 109.955 108.800 0.114 0.000 2.661 44 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.327 44 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.327 44 G C -0.135 174.851 174.900 0.142 0.000 1.320 44 G CA 0.389 45.548 45.100 0.098 0.000 0.997 44 G HN 0.309 nan 8.290 nan 0.000 0.543 45 L N 0.887 122.201 121.223 0.150 0.000 2.325 45 L HA 0.566 4.906 4.340 -0.000 0.000 0.281 45 L C -0.001 177.014 176.870 0.241 0.000 1.004 45 L CA -0.364 54.599 54.840 0.205 0.000 0.823 45 L CB 1.904 44.081 42.059 0.196 0.000 1.236 45 L HN 0.742 nan 8.230 nan 0.000 0.415 46 E N 3.400 123.766 120.200 0.277 0.000 2.155 46 E HA 0.132 4.482 4.350 -0.000 0.000 0.264 46 E C -1.340 175.480 176.600 0.366 0.000 0.886 46 E CA -0.790 55.799 56.400 0.316 0.000 0.752 46 E CB 1.261 31.155 29.700 0.324 0.000 1.133 46 E HN 0.489 nan 8.360 nan 0.000 0.414 47 W N 6.420 127.825 121.300 0.174 0.000 2.210 47 W HA 0.166 4.826 4.660 -0.000 0.000 0.330 47 W C 0.074 176.679 176.519 0.145 0.000 1.334 47 W CA -0.007 57.420 57.345 0.137 0.000 1.227 47 W CB 0.537 30.054 29.460 0.095 0.000 1.178 47 W HN 0.654 nan 8.180 nan 0.000 0.560 48 I N 4.425 124.825 120.570 -0.285 0.000 2.810 48 I HA 0.353 4.523 4.170 -0.000 0.000 0.262 48 I C 1.392 177.104 176.117 -0.676 0.000 1.131 48 I CA 0.784 61.771 61.300 -0.521 0.000 1.453 48 I CB -0.472 37.191 38.000 -0.562 0.000 1.161 48 I HN 0.603 nan 8.210 nan 0.000 0.444 49 G N 1.132 109.123 108.800 -1.348 0.000 2.333 49 G HA2 0.313 4.273 3.960 -0.000 0.000 0.288 49 G HA3 0.313 4.273 3.960 -0.000 0.000 0.288 49 G C -1.851 172.456 174.900 -0.990 0.000 1.286 49 G CA -0.570 43.687 45.100 -1.405 0.000 0.865 49 G HN 0.258 nan 8.290 nan 0.000 0.506 50 E N -1.251 118.640 120.200 -0.515 0.000 2.392 50 E HA 0.781 5.130 4.350 -0.000 0.000 0.279 50 E C -0.794 175.781 176.600 -0.042 0.000 0.964 50 E CA -0.982 55.287 56.400 -0.218 0.000 0.777 50 E CB 2.609 32.451 29.700 0.236 0.000 1.249 50 E HN 0.802 nan 8.360 nan 0.000 0.449 51 I N 0.018 120.623 120.570 0.059 0.000 4.222 51 I HA 0.595 4.765 4.170 -0.000 0.000 0.237 51 I C -2.719 173.353 176.117 -0.075 0.000 0.983 51 I CA -2.253 59.118 61.300 0.118 0.000 1.516 51 I CB 2.719 40.766 38.000 0.079 0.000 1.243 51 I HN 0.473 nan 8.210 nan 0.000 0.394 52 P HA 0.436 nan 4.420 nan 0.000 0.327 52 P C -0.823 176.314 177.300 -0.271 0.000 1.460 52 P CA 0.301 63.159 63.100 -0.403 0.000 1.255 52 P CB 2.465 33.621 31.700 -0.907 0.000 1.836 53 G N 1.716 110.447 108.800 -0.117 0.000 2.363 53 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.238 53 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.238 53 G C 1.003 175.860 174.900 -0.072 0.000 1.062 53 G CA 0.879 45.938 45.100 -0.067 0.000 0.629 53 G HN 0.652 nan 8.290 nan 0.000 0.514 54 S N 0.904 116.530 115.700 -0.123 0.000 2.540 54 S HA 0.475 4.945 4.470 -0.000 0.000 0.218 54 S C 1.729 176.301 174.600 -0.046 0.000 0.977 54 S CA 1.063 59.208 58.200 -0.092 0.000 0.918 54 S CB 0.299 63.410 63.200 -0.149 0.000 0.806 54 S HN 2.162 nan 8.310 nan 0.000 0.496 55 G N 2.547 111.325 108.800 -0.036 0.000 2.019 55 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.240 55 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.240 55 G C -0.116 174.809 174.900 0.042 0.000 0.699 55 G CA 0.292 45.399 45.100 0.012 0.000 1.045 55 G HN 0.556 nan 8.290 nan 0.000 0.365 56 R N 0.692 121.196 120.500 0.005 0.000 2.346 56 R HA 0.536 4.876 4.340 -0.000 0.000 0.311 56 R C 0.455 176.886 176.300 0.218 0.000 0.983 56 R CA -0.003 56.171 56.100 0.123 0.000 0.880 56 R CB 1.128 31.509 30.300 0.135 0.000 1.100 56 R HN 0.482 nan 8.270 nan 0.000 0.453 57 T N -0.145 114.593 114.554 0.306 0.000 2.908 57 T HA 0.468 4.817 4.350 -0.000 0.000 0.290 57 T C -0.385 174.517 174.700 0.338 0.000 1.034 57 T CA -1.104 61.199 62.100 0.338 0.000 1.010 57 T CB 1.837 70.860 68.868 0.259 0.000 1.068 57 T HN 0.362 nan 8.240 nan 0.000 0.481 58 N N 1.075 119.941 118.700 0.276 0.000 2.321 58 N HA 0.397 5.137 4.740 -0.000 0.000 0.299 58 N C -1.674 173.886 175.510 0.083 0.000 1.048 58 N CA -0.463 52.750 53.050 0.271 0.000 0.836 58 N CB 1.893 40.611 38.487 0.385 0.000 1.269 58 N HN 0.622 nan 8.380 nan 0.000 0.486 59 Y N 0.152 120.584 120.300 0.219 0.000 2.393 59 Y HA 0.316 4.866 4.550 -0.000 0.000 0.341 59 Y C 0.877 176.878 175.900 0.168 0.000 0.988 59 Y CA -0.995 57.155 58.100 0.084 0.000 1.078 59 Y CB 1.538 40.007 38.460 0.016 0.000 1.203 59 Y HN 0.317 nan 8.280 nan 0.000 0.453 60 R N 2.059 122.720 120.500 0.268 0.000 2.538 60 R HA -0.064 4.276 4.340 -0.000 0.000 0.282 60 R C 1.079 177.610 176.300 0.385 0.000 1.009 60 R CA 0.005 56.390 56.100 0.474 0.000 1.063 60 R CB 0.670 31.309 30.300 0.564 0.000 0.945 60 R HN 0.889 nan 8.270 nan 0.000 0.414 61 E N 3.617 123.991 120.200 0.290 0.000 2.086 61 E HA -0.290 4.060 4.350 -0.000 0.000 0.205 61 E C 1.242 177.900 176.600 0.096 0.000 1.027 61 E CA 2.778 59.280 56.400 0.170 0.000 0.830 61 E CB 0.072 29.847 29.700 0.125 0.000 0.751 61 E HN 0.749 nan 8.360 nan 0.000 0.456 62 K N -1.055 119.372 120.400 0.047 0.000 2.432 62 K HA -0.052 4.268 4.320 -0.000 0.000 0.196 62 K C 1.517 177.952 176.600 -0.276 0.000 1.038 62 K CA 0.816 57.029 56.287 -0.123 0.000 0.986 62 K CB -0.206 32.176 32.500 -0.195 0.000 0.782 62 K HN 0.111 nan 8.250 nan 0.000 0.485 63 F N 2.386 122.361 119.950 0.043 0.000 2.710 63 F HA 0.138 4.665 4.527 -0.000 0.000 0.298 63 F C 0.402 176.134 175.800 -0.115 0.000 1.137 63 F CA 0.174 58.174 58.000 0.001 0.000 1.444 63 F CB 0.033 39.071 39.000 0.062 0.000 1.111 63 F HN -0.199 nan 8.300 nan 0.000 0.580 64 K N 0.608 121.005 120.400 -0.005 0.000 2.402 64 K HA 0.346 4.666 4.320 -0.000 0.000 0.285 64 K C 1.067 177.559 176.600 -0.180 0.000 1.054 64 K CA 0.764 56.918 56.287 -0.222 0.000 1.001 64 K CB 0.162 32.570 32.500 -0.154 0.000 0.946 64 K HN 0.324 nan 8.250 nan 0.000 0.473 65 G N 2.693 111.356 108.800 -0.229 0.000 2.231 65 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.206 65 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.206 65 G C 0.858 175.679 174.900 -0.130 0.000 0.996 65 G CA 0.399 45.402 45.100 -0.161 0.000 0.645 65 G HN 0.563 nan 8.290 nan 0.000 0.498 66 K N 0.511 120.845 120.400 -0.110 0.000 2.362 66 K HA 0.741 5.061 4.320 -0.000 0.000 0.203 66 K C 1.090 177.663 176.600 -0.045 0.000 1.198 66 K CA 1.465 57.727 56.287 -0.041 0.000 0.908 66 K CB 0.259 32.777 32.500 0.029 0.000 1.236 66 K HN 0.950 nan 8.250 nan 0.000 0.487 67 A N 0.579 123.366 122.820 -0.054 0.000 2.305 67 A HA 0.639 4.958 4.320 -0.000 0.000 0.322 67 A C -0.959 176.443 177.584 -0.304 0.000 1.187 67 A CA -0.428 51.506 52.037 -0.171 0.000 0.825 67 A CB 1.115 20.015 19.000 -0.166 0.000 1.164 67 A HN 0.213 nan 8.150 nan 0.000 0.498 68 T N 2.593 116.970 114.554 -0.295 0.000 2.841 68 T HA 0.603 4.953 4.350 -0.000 0.000 0.285 68 T C -1.058 173.534 174.700 -0.181 0.000 0.991 68 T CA 0.003 61.973 62.100 -0.217 0.000 0.966 68 T CB 0.307 69.097 68.868 -0.130 0.000 0.962 68 T HN 0.342 nan 8.240 nan 0.000 0.438 69 F N 2.232 122.270 119.950 0.146 0.000 2.422 69 F HA 0.708 5.235 4.527 -0.000 0.000 0.333 69 F C 1.077 176.942 175.800 0.109 0.000 1.095 69 F CA -1.040 56.965 58.000 0.008 0.000 1.038 69 F CB 1.567 40.550 39.000 -0.029 0.000 1.156 69 F HN 0.520 nan 8.300 nan 0.000 0.483 70 T N -0.639 114.132 114.554 0.361 0.000 2.896 70 T HA 0.926 5.276 4.350 -0.000 0.000 0.297 70 T C -1.191 173.755 174.700 0.410 0.000 1.108 70 T CA -0.937 61.356 62.100 0.321 0.000 1.004 70 T CB 1.944 70.950 68.868 0.230 0.000 1.159 70 T HN 1.006 nan 8.240 nan 0.000 0.499 71 A N 1.419 124.445 122.820 0.343 0.000 2.459 71 A HA 0.669 4.989 4.320 -0.000 0.000 0.296 71 A C -1.574 176.221 177.584 0.350 0.000 1.039 71 A CA -0.706 51.550 52.037 0.366 0.000 0.698 71 A CB 1.781 20.905 19.000 0.206 0.000 1.261 71 A HN 0.842 nan 8.150 nan 0.000 0.405 72 D N 2.433 123.069 120.400 0.394 0.000 2.414 72 D HA 0.364 5.004 4.640 -0.000 0.000 0.232 72 D C 1.326 177.784 176.300 0.263 0.000 1.070 72 D CA 0.388 54.554 54.000 0.276 0.000 0.839 72 D CB 1.476 42.429 40.800 0.256 0.000 1.079 72 D HN 0.514 nan 8.370 nan 0.000 0.521 73 T N -0.020 114.686 114.554 0.253 0.000 3.035 73 T HA -0.084 4.266 4.350 -0.000 0.000 0.268 73 T C 1.699 176.457 174.700 0.097 0.000 1.109 73 T CA 0.641 62.906 62.100 0.275 0.000 1.119 73 T CB 0.177 69.156 68.868 0.184 0.000 0.900 73 T HN 0.180 nan 8.240 nan 0.000 0.503 74 S N 1.685 117.418 115.700 0.055 0.000 2.414 74 S HA -0.032 4.438 4.470 -0.000 0.000 0.227 74 S C 2.189 176.761 174.600 -0.045 0.000 1.022 74 S CA 1.103 59.306 58.200 0.006 0.000 0.958 74 S CB -0.365 62.847 63.200 0.021 0.000 0.797 74 S HN 0.769 nan 8.310 nan 0.000 0.493 75 S N 0.534 116.193 115.700 -0.068 0.000 2.511 75 S HA 0.277 4.747 4.470 -0.000 0.000 0.214 75 S C 0.484 174.899 174.600 -0.309 0.000 0.997 75 S CA -0.067 58.059 58.200 -0.123 0.000 0.908 75 S CB -0.484 62.692 63.200 -0.040 0.000 0.803 75 S HN 0.651 nan 8.310 nan 0.000 0.504 76 N N 1.350 119.740 118.700 -0.516 0.000 2.758 76 N HA -0.112 4.628 4.740 -0.000 0.000 0.248 76 N C -1.254 173.492 175.510 -1.274 0.000 1.076 76 N CA 0.801 53.067 53.050 -1.307 0.000 0.696 76 N CB -1.309 36.667 38.487 -0.852 0.000 0.979 76 N HN 0.443 nan 8.380 nan 0.000 0.550 77 T N 0.161 114.280 114.554 -0.724 0.000 2.861 77 T HA 0.682 5.032 4.350 -0.000 0.000 0.287 77 T C -0.132 174.444 174.700 -0.207 0.000 1.003 77 T CA -0.427 61.387 62.100 -0.476 0.000 0.977 77 T CB 2.209 70.795 68.868 -0.470 0.000 0.996 77 T HN 0.313 nan 8.240 nan 0.000 0.448 78 A N 2.595 125.371 122.820 -0.074 0.000 2.337 78 A HA 0.886 5.206 4.320 -0.000 0.000 0.331 78 A C -1.619 175.943 177.584 -0.038 0.000 1.137 78 A CA -0.703 51.434 52.037 0.167 0.000 0.807 78 A CB 0.761 19.989 19.000 0.380 0.000 1.250 78 A HN 0.810 nan 8.150 nan 0.000 0.468 79 Y N -0.115 120.427 120.300 0.404 0.000 2.477 79 Y HA 0.642 5.191 4.550 -0.000 0.000 0.347 79 Y C -0.128 175.708 175.900 -0.106 0.000 0.981 79 Y CA -0.651 57.561 58.100 0.186 0.000 1.033 79 Y CB 2.332 40.844 38.460 0.087 0.000 1.245 79 Y HN 0.681 nan 8.280 nan 0.000 0.455 80 M N 3.430 122.783 119.600 -0.412 0.000 2.134 80 M HA 0.356 4.836 4.480 -0.000 0.000 0.310 80 M C -1.275 174.818 176.300 -0.345 0.000 0.966 80 M CA -0.433 54.478 55.300 -0.648 0.000 0.922 80 M CB 1.508 33.186 32.600 -1.536 0.000 1.537 80 M HN 0.816 nan 8.290 nan 0.000 0.424 81 Q N 3.354 123.022 119.800 -0.220 0.000 2.260 81 Q HA 0.619 4.959 4.340 -0.000 0.000 0.238 81 Q C -1.770 174.108 176.000 -0.204 0.000 0.948 81 Q CA -0.541 55.154 55.803 -0.180 0.000 0.895 81 Q CB 1.387 30.051 28.738 -0.124 0.000 1.218 81 Q HN 0.653 nan 8.270 nan 0.000 0.470 82 L N 1.661 122.878 121.223 -0.010 0.000 2.592 82 L HA 0.353 4.692 4.340 -0.000 0.000 0.258 82 L C -0.412 176.461 176.870 0.006 0.000 0.926 82 L CA -0.238 54.605 54.840 0.006 0.000 0.885 82 L CB 1.603 43.668 42.059 0.009 0.000 1.380 82 L HN 0.954 nan 8.230 nan 0.000 0.415 83 T N -2.536 112.028 114.554 0.017 0.000 2.831 83 T HA 0.430 4.780 4.350 -0.000 0.000 0.287 83 T C 1.061 175.770 174.700 0.016 0.000 1.070 83 T CA 0.185 62.287 62.100 0.004 0.000 1.010 83 T CB 1.465 70.330 68.868 -0.004 0.000 1.264 83 T HN 0.517 nan 8.240 nan 0.000 0.532 84 S N -0.175 115.524 115.700 -0.002 0.000 2.469 84 S HA -0.106 4.364 4.470 -0.000 0.000 0.238 84 S C 1.302 175.910 174.600 0.014 0.000 0.998 84 S CA 0.680 58.879 58.200 -0.001 0.000 0.957 84 S CB -0.643 62.542 63.200 -0.024 0.000 0.764 84 S HN 0.709 nan 8.310 nan 0.000 0.514 85 E N 1.341 121.548 120.200 0.011 0.000 2.427 85 E HA -0.023 4.327 4.350 -0.000 0.000 0.196 85 E C 0.521 177.156 176.600 0.058 0.000 1.028 85 E CA 0.605 57.006 56.400 0.003 0.000 0.864 85 E CB -0.185 29.507 29.700 -0.014 0.000 0.813 85 E HN 0.635 nan 8.360 nan 0.000 0.514 86 D N 0.472 120.937 120.400 0.108 0.000 2.349 86 D HA 0.029 4.669 4.640 -0.000 0.000 0.214 86 D C 0.040 176.503 176.300 0.272 0.000 1.063 86 D CA 0.145 54.283 54.000 0.230 0.000 0.847 86 D CB 0.276 41.199 40.800 0.205 0.000 0.933 86 D HN -0.161 nan 8.370 nan 0.000 0.513 87 S N 0.917 116.714 115.700 0.162 0.000 2.506 87 S HA 0.424 4.894 4.470 -0.000 0.000 0.291 87 S C 0.276 174.947 174.600 0.119 0.000 1.230 87 S CA -0.168 58.129 58.200 0.162 0.000 1.107 87 S CB 0.497 63.765 63.200 0.113 0.000 0.942 87 S HN 0.347 nan 8.310 nan 0.000 0.502 88 A N 3.499 126.388 122.820 0.114 0.000 2.511 88 A HA 0.644 4.964 4.320 -0.000 0.000 0.293 88 A C -1.297 176.208 177.584 -0.133 0.000 1.098 88 A CA -0.693 51.290 52.037 -0.089 0.000 0.643 88 A CB 0.732 19.493 19.000 -0.399 0.000 1.302 88 A HN 0.476 nan 8.150 nan 0.000 0.446 89 V N 1.105 120.883 119.914 -0.226 0.000 2.407 89 V HA 0.450 4.570 4.120 -0.000 0.000 0.278 89 V C -1.124 174.691 176.094 -0.465 0.000 1.037 89 V CA -0.022 62.145 62.300 -0.221 0.000 0.900 89 V CB 0.550 32.264 31.823 -0.183 0.000 0.983 89 V HN 0.647 nan 8.190 nan 0.000 0.459 90 Y N 4.088 124.324 120.300 -0.106 0.000 2.361 90 Y HA 0.597 5.146 4.550 -0.000 0.000 0.332 90 Y C -0.363 175.451 175.900 -0.142 0.000 1.101 90 Y CA -0.522 57.583 58.100 0.008 0.000 1.137 90 Y CB 1.384 39.933 38.460 0.149 0.000 1.207 90 Y HN 0.521 nan 8.280 nan 0.000 0.463 91 Y N 1.609 122.135 120.300 0.377 0.000 2.377 91 Y HA 0.490 5.040 4.550 -0.000 0.000 0.339 91 Y C 0.171 176.060 175.900 -0.018 0.000 1.011 91 Y CA -1.396 56.846 58.100 0.238 0.000 1.093 91 Y CB 1.180 39.863 38.460 0.372 0.000 1.201 91 Y HN 0.733 nan 8.280 nan 0.000 0.455 92 c N 0.829 119.293 118.600 -0.226 0.000 2.364 92 c HA 0.966 5.536 4.570 -0.000 0.000 0.356 92 c C 0.276 174.071 174.090 -0.491 0.000 1.201 92 c CA -0.396 55.427 56.329 -0.843 0.000 2.227 92 c CB 0.655 42.364 42.510 -1.336 0.000 2.387 92 c HN 0.990 nan 8.230 nan 0.000 0.546 93 T N 0.174 114.346 114.554 -0.636 0.000 2.894 93 T HA 0.494 4.844 4.350 -0.000 0.000 0.309 93 T C -0.903 173.561 174.700 -0.393 0.000 1.208 93 T CA -0.620 61.107 62.100 -0.621 0.000 1.016 93 T CB 1.303 69.443 68.868 -1.214 0.000 1.192 93 T HN 1.096 nan 8.240 nan 0.000 0.491 94 R N 0.723 121.070 120.500 -0.255 0.000 2.438 94 R HA 0.599 4.939 4.340 -0.000 0.000 0.287 94 R C 0.220 176.464 176.300 -0.094 0.000 1.077 94 R CA -0.071 55.933 56.100 -0.159 0.000 1.034 94 R CB 0.274 30.403 30.300 -0.284 0.000 0.993 94 R HN 0.931 nan 8.270 nan 0.000 0.459 95 G N 1.962 110.809 108.800 0.078 0.000 2.524 95 G HA2 0.381 4.341 3.960 -0.000 0.000 0.310 95 G HA3 0.381 4.341 3.960 -0.000 0.000 0.310 95 G C -1.533 173.590 174.900 0.371 0.000 1.279 95 G CA -0.281 44.898 45.100 0.131 0.000 0.974 95 G HN 0.738 nan 8.290 nan 0.000 0.484 96 Y N 0.326 120.723 120.300 0.163 0.000 3.267 96 Y HA 0.171 4.721 4.550 -0.000 0.000 0.156 96 Y C 2.203 178.126 175.900 0.038 0.000 0.922 96 Y CA 1.406 59.628 58.100 0.203 0.000 1.867 96 Y CB 0.272 38.893 38.460 0.269 0.000 1.383 96 Y HN 0.657 nan 8.280 nan 0.000 0.284 97 S N -0.001 115.720 115.700 0.036 0.000 2.539 97 S HA 0.342 4.812 4.470 -0.000 0.000 0.226 97 S C 0.613 175.180 174.600 -0.056 0.000 1.054 97 S CA 0.452 58.590 58.200 -0.103 0.000 0.910 97 S CB -0.186 63.007 63.200 -0.012 0.000 0.818 97 S HN 0.508 nan 8.310 nan 0.000 0.490 98 S N 1.028 116.740 115.700 0.020 0.000 2.786 98 S HA 0.705 5.175 4.470 -0.000 0.000 0.302 98 S C -0.504 174.092 174.600 -0.007 0.000 1.080 98 S CA -1.012 57.184 58.200 -0.006 0.000 0.925 98 S CB 0.420 63.629 63.200 0.015 0.000 1.325 98 S HN 0.261 nan 8.310 nan 0.000 0.576 99 M N 2.362 121.963 119.600 0.001 0.000 2.065 99 M HA 0.289 4.769 4.480 -0.000 0.000 0.308 99 M C -0.549 175.761 176.300 0.016 0.000 0.939 99 M CA -0.458 54.790 55.300 -0.087 0.000 0.890 99 M CB 1.014 33.489 32.600 -0.209 0.000 1.383 99 M HN 0.824 nan 8.290 nan 0.000 0.381 100 D N 0.929 121.298 120.400 -0.050 0.000 2.271 100 D HA -0.041 4.599 4.640 -0.000 0.000 0.206 100 D C -0.297 175.772 176.300 -0.386 0.000 0.967 100 D CA 1.062 54.968 54.000 -0.157 0.000 0.867 100 D CB 0.166 40.868 40.800 -0.163 0.000 0.960 100 D HN 0.341 nan 8.370 nan 0.000 0.509 101 Y N -1.226 119.062 120.300 -0.020 0.000 2.442 101 Y HA 0.449 4.999 4.550 -0.000 0.000 0.344 101 Y C -0.864 175.039 175.900 0.005 0.000 0.976 101 Y CA -1.293 56.839 58.100 0.053 0.000 1.040 101 Y CB 1.450 39.860 38.460 -0.083 0.000 1.228 101 Y HN -0.238 nan 8.280 nan 0.000 0.451 102 W N 1.049 122.383 121.300 0.058 0.000 2.639 102 W HA 0.700 5.360 4.660 -0.000 0.000 0.347 102 W C 0.487 177.056 176.519 0.082 0.000 1.067 102 W CA -1.211 56.148 57.345 0.025 0.000 1.218 102 W CB 1.194 30.611 29.460 -0.073 0.000 1.393 102 W HN 0.697 nan 8.180 nan 0.000 0.557 103 G N 1.266 110.239 108.800 0.289 0.000 2.684 103 G HA2 0.162 4.122 3.960 -0.000 0.000 0.255 103 G HA3 0.162 4.122 3.960 -0.000 0.000 0.255 103 G C 0.670 175.794 174.900 0.374 0.000 1.219 103 G CA -0.363 44.885 45.100 0.246 0.000 0.901 103 G HN 0.540 nan 8.290 nan 0.000 0.548 104 Q N -0.104 119.846 119.800 0.251 0.000 2.451 104 Q HA 0.230 4.570 4.340 -0.000 0.000 0.206 104 Q C 0.855 176.996 176.000 0.235 0.000 0.947 104 Q CA 0.874 56.822 55.803 0.241 0.000 0.937 104 Q CB -0.412 28.409 28.738 0.137 0.000 1.025 104 Q HN 1.819 nan 8.270 nan 0.000 0.511 105 G N 0.379 109.258 108.800 0.133 0.000 2.705 105 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.686 105 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.686 105 G C -0.915 173.937 174.900 -0.081 0.000 1.285 105 G CA -0.225 44.679 45.100 -0.326 0.000 0.800 105 G HN 0.227 nan 8.290 nan 0.000 0.611 106 T N 0.889 115.421 114.554 -0.037 0.000 2.809 106 T HA 0.631 4.981 4.350 -0.000 0.000 0.284 106 T C 0.361 175.137 174.700 0.126 0.000 0.992 106 T CA 0.311 62.465 62.100 0.088 0.000 0.957 106 T CB 1.571 70.542 68.868 0.173 0.000 0.942 106 T HN 1.397 nan 8.240 nan 0.000 0.439 107 S N 3.043 118.804 115.700 0.102 0.000 2.489 107 S HA 0.563 5.033 4.470 -0.000 0.000 0.277 107 S C -0.323 174.386 174.600 0.182 0.000 1.230 107 S CA -0.509 57.768 58.200 0.128 0.000 1.053 107 S CB 0.224 63.474 63.200 0.083 0.000 0.955 107 S HN 0.470 nan 8.310 nan 0.000 0.488 108 V N 5.128 125.196 119.914 0.257 0.000 2.448 108 V HA 0.486 4.606 4.120 -0.000 0.000 0.295 108 V C -0.076 176.154 176.094 0.226 0.000 1.025 108 V CA -0.616 61.827 62.300 0.238 0.000 0.859 108 V CB 1.985 33.967 31.823 0.265 0.000 0.988 108 V HN 0.979 nan 8.190 nan 0.000 0.431 109 T N 4.329 119.008 114.554 0.209 0.000 2.786 109 T HA 0.509 4.859 4.350 -0.000 0.000 0.283 109 T C -0.322 174.503 174.700 0.209 0.000 0.992 109 T CA -0.353 61.889 62.100 0.237 0.000 0.954 109 T CB 1.535 70.603 68.868 0.333 0.000 0.934 109 T HN 0.330 nan 8.240 nan 0.000 0.440 110 V N 3.289 123.289 119.914 0.143 0.000 2.465 110 V HA 0.784 4.904 4.120 -0.000 0.000 0.279 110 V C 0.239 176.338 176.094 0.008 0.000 1.045 110 V CA -0.306 62.042 62.300 0.079 0.000 0.938 110 V CB 1.334 33.187 31.823 0.051 0.000 0.986 110 V HN 0.955 nan 8.190 nan 0.000 0.467 111 S N 3.097 118.768 115.700 -0.049 0.000 2.579 111 S HA 0.528 4.998 4.470 -0.000 0.000 0.290 111 S C 0.388 174.852 174.600 -0.226 0.000 1.123 111 S CA 0.148 58.204 58.200 -0.241 0.000 0.894 111 S CB 1.569 64.403 63.200 -0.609 0.000 1.095 111 S HN 1.105 nan 8.310 nan 0.000 0.450 112 A N 2.798 125.482 122.820 -0.227 0.000 2.209 112 A HA 0.601 4.921 4.320 -0.000 0.000 0.212 112 A C 1.201 178.667 177.584 -0.197 0.000 1.158 112 A CA 0.982 52.921 52.037 -0.163 0.000 0.742 112 A CB -0.732 18.191 19.000 -0.127 0.000 0.790 112 A HN 1.441 nan 8.150 nan 0.000 0.472 113 A N 0.436 123.024 122.820 -0.387 0.000 2.322 113 A HA 0.514 4.834 4.320 -0.000 0.000 0.269 113 A C 0.323 177.833 177.584 -0.123 0.000 1.094 113 A CA -0.524 51.312 52.037 -0.334 0.000 0.807 113 A CB 0.280 18.945 19.000 -0.559 0.000 1.047 113 A HN 0.484 nan 8.150 nan 0.000 0.487 114 K N 0.559 120.960 120.400 0.003 0.000 2.090 114 K HA 0.378 4.698 4.320 -0.000 0.000 0.250 114 K C -0.361 176.377 176.600 0.228 0.000 1.004 114 K CA -0.408 55.940 56.287 0.101 0.000 0.919 114 K CB 0.365 32.907 32.500 0.069 0.000 1.045 114 K HN 0.571 nan 8.250 nan 0.000 0.471 115 T N 2.409 117.116 114.554 0.256 0.000 2.784 115 T HA 0.056 4.406 4.350 -0.000 0.000 0.291 115 T C -0.397 174.466 174.700 0.272 0.000 0.942 115 T CA 0.216 62.504 62.100 0.314 0.000 1.161 115 T CB -0.087 68.906 68.868 0.208 0.000 0.885 115 T HN 0.423 nan 8.240 nan 0.000 0.534 116 T N 7.164 121.923 114.554 0.342 0.000 2.815 116 T HA 0.411 4.761 4.350 -0.000 0.000 0.289 116 T C -2.496 172.348 174.700 0.241 0.000 1.000 116 T CA -1.528 60.717 62.100 0.242 0.000 0.958 116 T CB 1.585 70.555 68.868 0.170 0.000 0.944 116 T HN 0.300 nan 8.240 nan 0.000 0.442 117 P HA 0.229 nan 4.420 nan 0.000 0.271 117 P C -2.669 174.648 177.300 0.027 0.000 1.218 117 P CA -1.503 61.702 63.100 0.175 0.000 0.780 117 P CB -0.232 31.559 31.700 0.152 0.000 0.901 118 P HA 0.113 nan 4.420 nan 0.000 0.274 118 P C -0.359 176.887 177.300 -0.090 0.000 1.231 118 P CA -0.054 63.031 63.100 -0.025 0.000 0.790 118 P CB 0.479 32.108 31.700 -0.118 0.000 0.951 119 S N 0.526 116.138 115.700 -0.147 0.000 2.537 119 S HA 0.349 4.818 4.470 -0.000 0.000 0.275 119 S C 0.010 174.267 174.600 -0.571 0.000 1.272 119 S CA -0.516 57.472 58.200 -0.353 0.000 1.050 119 S CB 0.457 63.408 63.200 -0.414 0.000 0.961 119 S HN 0.210 nan 8.310 nan 0.000 0.496 120 V N 4.471 124.052 119.914 -0.555 0.000 2.407 120 V HA 0.409 4.529 4.120 -0.000 0.000 0.291 120 V C -1.497 174.426 176.094 -0.285 0.000 1.018 120 V CA -0.680 61.393 62.300 -0.379 0.000 0.842 120 V CB 0.641 32.343 31.823 -0.202 0.000 0.996 120 V HN 0.777 nan 8.190 nan 0.000 0.426 121 Y N 6.135 126.448 120.300 0.022 0.000 2.350 121 Y HA 0.559 5.109 4.550 -0.000 0.000 0.338 121 Y C -2.240 173.686 175.900 0.043 0.000 0.961 121 Y CA -3.376 54.744 58.100 0.034 0.000 1.100 121 Y CB 2.025 40.509 38.460 0.041 0.000 1.179 121 Y HN 0.416 nan 8.280 nan 0.000 0.454 122 P HA 0.266 nan 4.420 nan 0.000 0.275 122 P C -0.912 176.478 177.300 0.151 0.000 1.228 122 P CA -0.147 63.047 63.100 0.157 0.000 0.786 122 P CB 1.555 33.342 31.700 0.145 0.000 0.927 123 L N 2.140 123.446 121.223 0.138 0.000 2.388 123 L HA 0.687 5.027 4.340 -0.000 0.000 0.267 123 L C -0.004 176.886 176.870 0.033 0.000 0.995 123 L CA -0.527 54.369 54.840 0.093 0.000 0.864 123 L CB 1.477 43.596 42.059 0.101 0.000 1.216 123 L HN 0.408 nan 8.230 nan 0.000 0.430 124 A N 4.574 127.415 122.820 0.035 0.000 2.475 124 A HA 0.968 5.288 4.320 -0.000 0.000 0.301 124 A C -2.688 174.937 177.584 0.068 0.000 1.059 124 A CA -1.304 50.730 52.037 -0.006 0.000 0.710 124 A CB 1.704 20.787 19.000 0.137 0.000 1.288 124 A HN 0.376 nan 8.150 nan 0.000 0.408 125 P HA 0.507 nan 4.420 nan 0.000 0.272 125 P C 0.335 177.737 177.300 0.170 0.000 1.230 125 P CA 0.581 63.753 63.100 0.119 0.000 0.788 125 P CB 1.446 33.228 31.700 0.137 0.000 0.949 126 G N -1.036 107.832 108.800 0.114 0.000 2.795 126 G HA2 0.200 4.160 3.960 -0.000 0.000 0.127 126 G HA3 0.200 4.160 3.960 -0.000 0.000 0.127 126 G C -0.497 174.441 174.900 0.063 0.000 1.203 126 G CA 0.235 45.391 45.100 0.093 0.000 1.145 126 G HN 0.456 nan 8.290 nan 0.000 0.580 127 C N 0.799 120.127 119.300 0.046 0.000 4.167 127 C HA 0.012 4.472 4.460 -0.000 0.000 0.293 127 C C 2.090 177.099 174.990 0.031 0.000 1.489 127 C CA 1.200 60.238 59.018 0.034 0.000 2.041 127 C CB -2.060 25.698 27.740 0.030 0.000 1.287 127 C HN 2.854 nan 8.230 nan 0.000 0.791 128 G N -0.074 108.746 108.800 0.034 0.000 2.179 128 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.257 128 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.257 128 G C -0.277 174.641 174.900 0.030 0.000 1.010 128 G CA 0.580 45.697 45.100 0.028 0.000 0.736 128 G HN 0.720 nan 8.290 nan 0.000 0.513 129 D N 0.334 120.758 120.400 0.040 0.000 2.354 129 D HA 0.494 5.134 4.640 -0.000 0.000 0.247 129 D C 0.797 177.124 176.300 0.045 0.000 1.138 129 D CA 0.455 54.480 54.000 0.041 0.000 0.958 129 D CB 0.842 41.671 40.800 0.048 0.000 1.144 129 D HN 0.132 nan 8.370 nan 0.000 0.458 130 T N 0.051 114.629 114.554 0.040 0.000 2.837 130 T HA 0.379 4.729 4.350 -0.000 0.000 0.285 130 T C 0.367 175.101 174.700 0.055 0.000 0.984 130 T CA -0.881 61.244 62.100 0.042 0.000 1.049 130 T CB 0.979 69.865 68.868 0.030 0.000 0.947 130 T HN 0.350 nan 8.240 nan 0.000 0.472 131 T N 0.951 115.550 114.554 0.074 0.000 2.926 131 T HA 0.453 4.803 4.350 -0.000 0.000 0.307 131 T C 1.151 175.887 174.700 0.059 0.000 1.059 131 T CA -0.698 61.454 62.100 0.087 0.000 1.122 131 T CB 0.687 69.634 68.868 0.131 0.000 0.972 131 T HN 0.677 nan 8.240 nan 0.000 0.545 132 G N 0.881 109.711 108.800 0.050 0.000 2.468 132 G HA2 0.307 4.267 3.960 -0.000 0.000 0.264 132 G HA3 0.307 4.267 3.960 -0.000 0.000 0.264 132 G C 1.197 176.121 174.900 0.040 0.000 1.460 132 G CA -0.194 44.928 45.100 0.036 0.000 1.060 132 G HN 0.870 nan 8.290 nan 0.000 0.543 133 S N -0.987 114.730 115.700 0.030 0.000 2.461 133 S HA 0.085 4.555 4.470 -0.000 0.000 0.228 133 S C 1.167 175.787 174.600 0.034 0.000 1.005 133 S CA 0.722 58.940 58.200 0.030 0.000 0.942 133 S CB -0.258 62.954 63.200 0.020 0.000 0.776 133 S HN 0.932 nan 8.310 nan 0.000 0.514 134 S N 0.385 116.101 115.700 0.027 0.000 2.513 134 S HA 0.733 5.203 4.470 -0.000 0.000 0.299 134 S C -0.943 173.667 174.600 0.016 0.000 1.087 134 S CA -0.805 57.404 58.200 0.016 0.000 1.012 134 S CB 1.991 65.188 63.200 -0.005 0.000 1.044 134 S HN 0.209 nan 8.310 nan 0.000 0.485 135 V N 2.397 122.312 119.914 0.001 0.000 2.448 135 V HA 0.594 4.714 4.120 -0.000 0.000 0.295 135 V C -0.464 175.548 176.094 -0.137 0.000 1.025 135 V CA -0.211 62.069 62.300 -0.032 0.000 0.859 135 V CB 1.809 33.658 31.823 0.044 0.000 0.988 135 V HN 1.105 nan 8.190 nan 0.000 0.431 136 T N 8.692 123.168 114.554 -0.129 0.000 2.749 136 T HA 0.548 4.897 4.350 -0.000 0.000 0.295 136 T C -0.147 174.408 174.700 -0.241 0.000 0.936 136 T CA 0.098 62.095 62.100 -0.171 0.000 1.060 136 T CB 0.406 69.223 68.868 -0.085 0.000 0.904 136 T HN 0.520 nan 8.240 nan 0.000 0.500 137 L N 2.062 123.082 121.223 -0.338 0.000 2.304 137 L HA 0.949 5.289 4.340 -0.000 0.000 0.268 137 L C 0.788 177.572 176.870 -0.143 0.000 1.010 137 L CA -0.859 53.790 54.840 -0.317 0.000 0.813 137 L CB 1.853 43.627 42.059 -0.475 0.000 1.315 137 L HN 0.792 nan 8.230 nan 0.000 0.445 138 G N -0.934 107.943 108.800 0.129 0.000 2.600 138 G HA2 0.562 4.522 3.960 -0.000 0.000 0.293 138 G HA3 0.562 4.522 3.960 -0.000 0.000 0.293 138 G C -2.238 172.942 174.900 0.467 0.000 1.408 138 G CA -0.356 44.975 45.100 0.385 0.000 0.782 138 G HN 0.599 nan 8.290 nan 0.000 0.482 139 c N -0.347 118.490 118.600 0.394 0.000 2.609 139 c HA 0.680 5.250 4.570 -0.000 0.000 0.313 139 c C -0.661 173.530 174.090 0.169 0.000 1.175 139 c CA -0.630 55.804 56.329 0.174 0.000 1.434 139 c CB 0.857 43.342 42.510 -0.041 0.000 2.005 139 c HN 0.807 nan 8.230 nan 0.000 0.471 140 L N 4.337 125.652 121.223 0.153 0.000 2.272 140 L HA 0.740 5.080 4.340 -0.000 0.000 0.289 140 L C -0.684 176.239 176.870 0.088 0.000 1.032 140 L CA 0.104 55.043 54.840 0.164 0.000 0.810 140 L CB 1.172 43.374 42.059 0.237 0.000 1.205 140 L HN 0.504 nan 8.230 nan 0.000 0.422 141 V N 6.103 126.074 119.914 0.096 0.000 2.275 141 V HA 0.439 4.559 4.120 -0.000 0.000 0.272 141 V C -0.007 176.198 176.094 0.185 0.000 1.028 141 V CA -0.618 61.708 62.300 0.044 0.000 0.810 141 V CB 0.815 32.633 31.823 -0.009 0.000 1.043 141 V HN 0.767 nan 8.190 nan 0.000 0.453 142 K N 2.908 123.361 120.400 0.089 0.000 2.259 142 K HA 0.625 4.945 4.320 -0.000 0.000 0.252 142 K C 0.846 177.513 176.600 0.112 0.000 0.936 142 K CA 0.159 56.522 56.287 0.128 0.000 0.810 142 K CB 1.680 34.261 32.500 0.135 0.000 1.143 142 K HN 0.822 nan 8.250 nan 0.000 0.427 143 G N 3.090 111.928 108.800 0.063 0.000 2.221 143 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.265 143 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.265 143 G C -0.398 174.523 174.900 0.036 0.000 1.041 143 G CA 1.004 46.111 45.100 0.013 0.000 0.807 143 G HN 0.674 nan 8.290 nan 0.000 0.502 144 Y N -1.966 118.355 120.300 0.035 0.000 2.334 144 Y HA 0.848 5.398 4.550 -0.000 0.000 0.325 144 Y C -0.100 175.947 175.900 0.246 0.000 1.308 144 Y CA -2.633 55.449 58.100 -0.030 0.000 1.389 144 Y CB 0.968 39.207 38.460 -0.368 0.000 1.328 144 Y HN 0.463 nan 8.280 nan 0.000 0.532 145 F N 2.133 122.178 119.950 0.157 0.000 2.690 145 F HA 0.522 5.049 4.527 -0.000 0.000 0.311 145 F C -2.965 173.088 175.800 0.421 0.000 1.111 145 F CA -2.125 56.045 58.000 0.284 0.000 1.003 145 F CB 1.941 41.026 39.000 0.143 0.000 1.283 145 F HN 0.451 nan 8.300 nan 0.000 0.442 146 P HA 0.209 nan 4.420 nan 0.000 0.328 146 P C -0.900 176.408 177.300 0.014 0.000 1.305 146 P CA -0.172 62.493 63.100 -0.726 0.000 0.745 146 P CB 0.887 32.064 31.700 -0.872 0.000 1.462 147 E N -0.499 119.585 120.200 -0.195 0.000 2.390 147 E HA 0.207 4.557 4.350 -0.000 0.000 0.261 147 E C 0.314 176.875 176.600 -0.064 0.000 1.076 147 E CA 0.338 56.628 56.400 -0.183 0.000 0.905 147 E CB 0.456 29.909 29.700 -0.413 0.000 0.984 147 E HN 0.403 nan 8.360 nan 0.000 0.427 148 S N 0.138 115.814 115.700 -0.040 0.000 2.855 148 S HA 0.716 5.186 4.470 -0.000 0.000 0.308 148 S C 0.045 174.620 174.600 -0.043 0.000 1.077 148 S CA -0.827 57.346 58.200 -0.045 0.000 0.896 148 S CB 1.023 64.175 63.200 -0.080 0.000 1.339 148 S HN 0.427 nan 8.310 nan 0.000 0.602 149 V N -2.384 117.433 119.914 -0.160 0.000 3.130 149 V HA 0.886 5.006 4.120 -0.000 0.000 0.310 149 V C -1.182 174.822 176.094 -0.149 0.000 1.158 149 V CA -0.701 61.468 62.300 -0.219 0.000 1.029 149 V CB 1.464 32.970 31.823 -0.528 0.000 1.057 149 V HN 0.898 nan 8.190 nan 0.000 0.436 150 T N 1.593 116.067 114.554 -0.132 0.000 2.840 150 T HA 0.635 4.985 4.350 -0.000 0.000 0.287 150 T C -0.533 174.094 174.700 -0.123 0.000 0.991 150 T CA -0.408 61.633 62.100 -0.099 0.000 0.964 150 T CB 1.337 70.159 68.868 -0.077 0.000 0.954 150 T HN 0.776 nan 8.240 nan 0.000 0.438 151 V N 4.031 123.882 119.914 -0.105 0.000 2.407 151 V HA 0.677 4.797 4.120 -0.000 0.000 0.278 151 V C 0.636 176.649 176.094 -0.136 0.000 1.037 151 V CA -0.740 61.460 62.300 -0.167 0.000 0.900 151 V CB 1.083 32.810 31.823 -0.160 0.000 0.983 151 V HN 1.066 nan 8.190 nan 0.000 0.459 152 T N 1.125 115.544 114.554 -0.224 0.000 2.848 152 T HA 0.618 4.967 4.350 -0.000 0.000 0.285 152 T C -1.230 173.354 174.700 -0.194 0.000 0.995 152 T CA -0.586 61.448 62.100 -0.111 0.000 0.970 152 T CB 1.024 69.864 68.868 -0.046 0.000 0.976 152 T HN 0.475 nan 8.240 nan 0.000 0.441 153 W N 2.151 123.435 121.300 -0.028 0.000 2.433 153 W HA 0.441 5.101 4.660 -0.000 0.000 0.315 153 W C 0.472 176.982 176.519 -0.015 0.000 1.087 153 W CA -0.641 56.690 57.345 -0.023 0.000 1.205 153 W CB 0.830 30.269 29.460 -0.035 0.000 1.288 153 W HN 0.714 nan 8.180 nan 0.000 0.504 154 N N 2.112 120.940 118.700 0.213 0.000 2.675 154 N HA -0.365 4.375 4.740 -0.000 0.000 0.252 154 N C 1.160 176.719 175.510 0.082 0.000 1.008 154 N CA 1.827 54.951 53.050 0.124 0.000 0.779 154 N CB -1.160 37.408 38.487 0.135 0.000 0.954 154 N HN 0.665 nan 8.380 nan 0.000 0.541 155 S N -2.781 112.955 115.700 0.059 0.000 1.552 155 S HA -0.228 4.242 4.470 -0.000 0.000 0.237 155 S C 0.675 175.304 174.600 0.048 0.000 0.756 155 S CA 1.958 60.180 58.200 0.036 0.000 1.349 155 S CB -1.441 61.773 63.200 0.023 0.000 1.675 155 S HN 1.183 nan 8.310 nan 0.000 0.517 156 G N 0.186 109.019 108.800 0.055 0.000 3.749 156 G HA2 0.606 4.565 3.960 -0.000 0.000 0.339 156 G HA3 0.606 4.565 3.960 -0.000 0.000 0.339 156 G C -0.071 174.861 174.900 0.053 0.000 1.513 156 G CA 0.853 45.980 45.100 0.045 0.000 1.035 156 G HN 0.505 nan 8.290 nan 0.000 0.480 157 S N 1.740 117.485 115.700 0.076 0.000 2.632 157 S HA 0.164 4.634 4.470 -0.000 0.000 0.237 157 S C 1.284 175.876 174.600 -0.014 0.000 1.037 157 S CA -0.353 57.873 58.200 0.043 0.000 1.009 157 S CB 0.004 63.261 63.200 0.095 0.000 0.974 157 S HN 0.412 nan 8.310 nan 0.000 0.544 158 L N 3.177 124.410 121.223 0.016 0.000 2.858 158 L HA 0.129 4.469 4.340 -0.000 0.000 0.243 158 L C 1.560 178.408 176.870 -0.036 0.000 1.416 158 L CA 0.000 54.826 54.840 -0.023 0.000 1.182 158 L CB -0.185 41.879 42.059 0.009 0.000 1.564 158 L HN 0.404 nan 8.230 nan 0.000 0.436 159 S N -2.524 113.146 115.700 -0.050 0.000 2.436 159 S HA 0.038 4.507 4.470 -0.000 0.000 0.228 159 S C 0.725 175.300 174.600 -0.042 0.000 1.014 159 S CA 0.036 58.214 58.200 -0.038 0.000 0.950 159 S CB 0.112 63.294 63.200 -0.030 0.000 0.784 159 S HN 0.419 nan 8.310 nan 0.000 0.504 160 S N 1.634 117.297 115.700 -0.061 0.000 2.659 160 S HA 0.521 4.991 4.470 -0.000 0.000 0.312 160 S C 0.120 174.631 174.600 -0.148 0.000 1.114 160 S CA -0.593 57.550 58.200 -0.096 0.000 1.063 160 S CB 1.772 64.921 63.200 -0.086 0.000 0.996 160 S HN 0.445 nan 8.310 nan 0.000 0.478 161 S N 0.692 116.273 115.700 -0.198 0.000 2.554 161 S HA 0.244 4.714 4.470 -0.000 0.000 0.226 161 S C 0.245 174.578 174.600 -0.445 0.000 0.980 161 S CA -0.324 57.710 58.200 -0.278 0.000 0.939 161 S CB -0.002 63.058 63.200 -0.233 0.000 0.832 161 S HN 0.476 nan 8.310 nan 0.000 0.486 162 V N 3.653 123.301 119.914 -0.443 0.000 2.427 162 V HA 0.412 4.532 4.120 -0.000 0.000 0.286 162 V C -0.651 175.128 176.094 -0.526 0.000 1.034 162 V CA -0.561 61.480 62.300 -0.432 0.000 0.893 162 V CB 1.035 32.736 31.823 -0.204 0.000 0.982 162 V HN 0.481 nan 8.190 nan 0.000 0.452 163 H N 2.102 121.055 119.070 -0.196 0.000 2.539 163 H HA 0.417 4.973 4.556 -0.000 0.000 0.332 163 H C -0.306 174.694 175.328 -0.547 0.000 1.031 163 H CA -0.461 55.347 56.048 -0.400 0.000 1.206 163 H CB 1.912 31.378 29.762 -0.493 0.000 1.446 163 H HN 0.499 nan 8.280 nan 0.000 0.496 164 T N 5.033 119.363 114.554 -0.373 0.000 2.743 164 T HA 0.268 4.618 4.350 -0.000 0.000 0.292 164 T C 0.073 174.523 174.700 -0.417 0.000 0.972 164 T CA -0.489 61.471 62.100 -0.234 0.000 0.967 164 T CB -0.256 68.568 68.868 -0.073 0.000 0.926 164 T HN 0.201 nan 8.240 nan 0.000 0.459 165 F N 4.775 124.794 119.950 0.115 0.000 2.404 165 F HA 0.355 4.882 4.527 -0.000 0.000 0.358 165 F C -1.741 174.113 175.800 0.091 0.000 1.120 165 F CA -2.695 55.361 58.000 0.092 0.000 1.144 165 F CB 0.123 39.176 39.000 0.089 0.000 1.133 165 F HN 0.325 nan 8.300 nan 0.000 0.495 166 P HA -0.012 nan 4.420 nan 0.000 0.266 166 P C -0.548 176.867 177.300 0.191 0.000 1.180 166 P CA 0.051 63.236 63.100 0.142 0.000 0.765 166 P CB 0.500 32.271 31.700 0.118 0.000 0.806 167 A N 2.870 125.797 122.820 0.179 0.000 2.322 167 A HA 0.525 4.845 4.320 -0.000 0.000 0.269 167 A C -0.622 177.123 177.584 0.269 0.000 1.094 167 A CA -0.088 52.093 52.037 0.240 0.000 0.807 167 A CB -0.134 19.003 19.000 0.228 0.000 1.047 167 A HN 0.459 nan 8.150 nan 0.000 0.487 168 L N 1.054 122.445 121.223 0.280 0.000 2.365 168 L HA 0.507 4.847 4.340 -0.000 0.000 0.273 168 L C -0.558 176.414 176.870 0.170 0.000 1.000 168 L CA -0.372 54.600 54.840 0.219 0.000 0.819 168 L CB 1.888 44.027 42.059 0.134 0.000 1.284 168 L HN 0.701 nan 8.230 nan 0.000 0.418 169 L N 3.335 124.591 121.223 0.056 0.000 2.289 169 L HA 0.680 5.020 4.340 -0.000 0.000 0.285 169 L C -0.765 176.010 176.870 -0.158 0.000 1.049 169 L CA 0.112 54.787 54.840 -0.275 0.000 0.804 169 L CB 1.146 42.985 42.059 -0.367 0.000 1.195 169 L HN 0.704 nan 8.230 nan 0.000 0.428 170 Q N 3.075 122.756 119.800 -0.198 0.000 2.275 170 Q HA 0.444 4.784 4.340 -0.000 0.000 0.258 170 Q C -0.415 175.501 176.000 -0.141 0.000 0.960 170 Q CA 0.026 55.761 55.803 -0.113 0.000 0.801 170 Q CB 1.541 30.242 28.738 -0.061 0.000 1.302 170 Q HN 0.710 nan 8.270 nan 0.000 0.433 171 S N 3.077 118.706 115.700 -0.120 0.000 3.631 171 S HA -0.158 4.312 4.470 -0.000 0.000 0.366 171 S C 1.005 175.492 174.600 -0.188 0.000 0.993 171 S CA 1.344 59.469 58.200 -0.125 0.000 1.167 171 S CB -1.905 61.239 63.200 -0.094 0.000 0.909 171 S HN 1.795 nan 8.310 nan 0.000 0.478 172 G N -0.790 107.865 108.800 -0.241 0.000 2.228 172 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.270 172 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.270 172 G C 0.043 174.678 174.900 -0.442 0.000 0.976 172 G CA 0.768 45.655 45.100 -0.356 0.000 0.636 172 G HN 0.707 nan 8.290 nan 0.000 0.542 173 L N -0.521 120.501 121.223 -0.334 0.000 2.331 173 L HA 0.664 5.004 4.340 -0.000 0.000 0.275 173 L C 0.075 176.712 176.870 -0.389 0.000 1.022 173 L CA -1.352 53.320 54.840 -0.281 0.000 0.812 173 L CB 1.294 43.259 42.059 -0.155 0.000 1.257 173 L HN 0.059 nan 8.230 nan 0.000 0.435 174 Y N 0.149 120.238 120.300 -0.352 0.000 2.352 174 Y HA 0.409 4.959 4.550 -0.000 0.000 0.326 174 Y C 0.296 175.895 175.900 -0.502 0.000 1.166 174 Y CA -0.378 57.386 58.100 -0.561 0.000 1.182 174 Y CB 1.944 39.770 38.460 -1.058 0.000 1.216 174 Y HN 0.369 nan 8.280 nan 0.000 0.474 175 T N 4.812 119.384 114.554 0.029 0.000 2.879 175 T HA 0.588 4.938 4.350 -0.000 0.000 0.290 175 T C -0.644 174.216 174.700 0.266 0.000 0.993 175 T CA -0.825 61.373 62.100 0.163 0.000 0.975 175 T CB 0.705 69.642 68.868 0.115 0.000 0.981 175 T HN 0.548 nan 8.240 nan 0.000 0.439 176 M N 1.084 120.897 119.600 0.355 0.000 2.796 176 M HA 0.929 5.409 4.480 -0.000 0.000 0.303 176 M C -0.227 176.223 176.300 0.250 0.000 1.240 176 M CA -0.705 54.769 55.300 0.290 0.000 0.831 176 M CB 1.787 34.557 32.600 0.284 0.000 1.750 176 M HN 0.444 nan 8.290 nan 0.000 0.484 177 S N -0.700 115.183 115.700 0.305 0.000 2.697 177 S HA 0.909 5.379 4.470 -0.000 0.000 0.289 177 S C -0.927 173.959 174.600 0.477 0.000 1.149 177 S CA -0.690 57.704 58.200 0.322 0.000 0.850 177 S CB 1.523 64.861 63.200 0.231 0.000 1.151 177 S HN 1.066 nan 8.310 nan 0.000 0.491 178 S N 0.662 116.648 115.700 0.476 0.000 2.572 178 S HA 0.686 5.156 4.470 -0.000 0.000 0.274 178 S C -0.816 174.116 174.600 0.554 0.000 1.150 178 S CA -0.442 58.067 58.200 0.515 0.000 0.944 178 S CB 1.112 64.608 63.200 0.494 0.000 1.071 178 S HN 1.328 nan 8.310 nan 0.000 0.479 179 S N 3.094 119.048 115.700 0.423 0.000 2.608 179 S HA 0.875 5.345 4.470 -0.000 0.000 0.291 179 S C -0.589 173.807 174.600 -0.340 0.000 1.146 179 S CA -0.662 57.618 58.200 0.134 0.000 1.043 179 S CB 1.612 64.971 63.200 0.265 0.000 1.037 179 S HN 0.925 nan 8.310 nan 0.000 0.520 180 V N 1.340 120.842 119.914 -0.687 0.000 2.925 180 V HA 0.735 4.855 4.120 -0.000 0.000 0.311 180 V C -0.969 174.824 176.094 -0.502 0.000 1.104 180 V CA -0.271 61.539 62.300 -0.815 0.000 0.954 180 V CB 2.543 33.471 31.823 -1.493 0.000 1.022 180 V HN 1.152 nan 8.190 nan 0.000 0.427 181 T N 4.953 119.287 114.554 -0.367 0.000 2.824 181 T HA 0.715 5.065 4.350 -0.000 0.000 0.282 181 T C -0.725 173.857 174.700 -0.197 0.000 0.993 181 T CA -0.349 61.608 62.100 -0.238 0.000 0.967 181 T CB 1.361 70.136 68.868 -0.154 0.000 0.960 181 T HN 1.044 nan 8.240 nan 0.000 0.441 182 V N 1.357 121.182 119.914 -0.148 0.000 3.078 182 V HA 0.798 4.918 4.120 -0.000 0.000 0.311 182 V C -3.143 172.946 176.094 -0.008 0.000 1.138 182 V CA -3.389 58.868 62.300 -0.072 0.000 1.007 182 V CB 1.767 33.560 31.823 -0.050 0.000 1.045 182 V HN 0.483 nan 8.190 nan 0.000 0.432 183 P HA 0.210 nan 4.420 nan 0.000 0.269 183 P C 0.834 178.193 177.300 0.098 0.000 1.209 183 P CA 0.259 63.386 63.100 0.045 0.000 0.776 183 P CB 0.860 32.581 31.700 0.035 0.000 0.876 184 S N 0.238 116.001 115.700 0.106 0.000 2.522 184 S HA -0.111 4.359 4.470 -0.000 0.000 0.227 184 S C 1.804 176.468 174.600 0.108 0.000 0.986 184 S CA 0.910 59.207 58.200 0.161 0.000 0.929 184 S CB -1.232 62.058 63.200 0.149 0.000 0.769 184 S HN 0.503 nan 8.310 nan 0.000 0.529 185 S N 2.372 118.115 115.700 0.071 0.000 2.419 185 S HA -0.166 4.304 4.470 -0.000 0.000 0.235 185 S C 1.894 176.526 174.600 0.053 0.000 1.019 185 S CA 1.608 59.836 58.200 0.046 0.000 0.982 185 S CB -1.345 61.875 63.200 0.033 0.000 0.789 185 S HN 0.825 nan 8.310 nan 0.000 0.490 186 T N -4.724 109.884 114.554 0.091 0.000 3.037 186 T HA 0.218 4.568 4.350 -0.000 0.000 0.252 186 T C -0.071 174.738 174.700 0.182 0.000 1.073 186 T CA -0.350 61.816 62.100 0.111 0.000 1.091 186 T CB -0.307 68.626 68.868 0.110 0.000 0.935 186 T HN 0.556 nan 8.240 nan 0.000 0.488 187 W N 2.762 124.067 121.300 0.008 0.000 2.785 187 W HA 0.542 5.202 4.660 -0.000 0.000 0.333 187 W C -2.552 173.976 176.519 0.015 0.000 1.062 187 W CA -2.453 54.901 57.345 0.015 0.000 1.233 187 W CB 2.341 31.810 29.460 0.015 0.000 1.413 187 W HN -0.204 nan 8.180 nan 0.000 0.489 188 P HA -0.034 nan 4.420 nan 0.000 0.257 188 P C 1.291 178.259 177.300 -0.552 0.000 1.281 188 P CA 0.910 63.111 63.100 -1.499 0.000 0.826 188 P CB 0.254 31.124 31.700 -1.382 0.000 1.237 189 S N -0.246 115.275 115.700 -0.297 0.000 2.380 189 S HA -0.238 4.232 4.470 -0.000 0.000 0.229 189 S C 1.009 175.559 174.600 -0.084 0.000 1.050 189 S CA 1.129 59.245 58.200 -0.139 0.000 1.100 189 S CB -1.108 62.050 63.200 -0.070 0.000 0.984 189 S HN 0.229 nan 8.310 nan 0.000 0.434 190 Q N 0.683 120.470 119.800 -0.021 0.000 2.240 190 Q HA 0.549 4.889 4.340 -0.000 0.000 0.260 190 Q C -0.687 175.386 176.000 0.123 0.000 1.018 190 Q CA -0.396 55.434 55.803 0.044 0.000 0.898 190 Q CB 1.104 29.884 28.738 0.069 0.000 1.301 190 Q HN 0.188 nan 8.270 nan 0.000 0.469 191 T N 1.075 115.704 114.554 0.125 0.000 2.784 191 T HA 0.278 4.628 4.350 -0.000 0.000 0.291 191 T C -0.588 174.255 174.700 0.237 0.000 0.942 191 T CA -0.189 62.015 62.100 0.173 0.000 1.161 191 T CB -0.084 68.851 68.868 0.112 0.000 0.885 191 T HN 0.210 nan 8.240 nan 0.000 0.534 192 V N 4.512 124.629 119.914 0.339 0.000 2.495 192 V HA 0.598 4.718 4.120 -0.000 0.000 0.298 192 V C 0.208 176.471 176.094 0.281 0.000 1.031 192 V CA -0.732 61.752 62.300 0.307 0.000 0.871 192 V CB 2.108 34.078 31.823 0.245 0.000 0.988 192 V HN 0.943 nan 8.190 nan 0.000 0.432 193 T N 2.906 117.603 114.554 0.239 0.000 2.921 193 T HA 0.398 4.748 4.350 -0.000 0.000 0.297 193 T C -0.418 174.201 174.700 -0.135 0.000 1.013 193 T CA -0.501 61.642 62.100 0.071 0.000 0.990 193 T CB 1.292 70.182 68.868 0.036 0.000 1.023 193 T HN 0.969 nan 8.240 nan 0.000 0.447 194 c N 1.382 119.706 118.600 -0.459 0.000 2.319 194 c HA 0.889 5.459 4.570 -0.000 0.000 0.335 194 c C 0.603 174.398 174.090 -0.492 0.000 1.274 194 c CA -0.918 54.843 56.329 -0.945 0.000 1.806 194 c CB 0.233 41.910 42.510 -1.388 0.000 2.329 194 c HN 0.803 nan 8.230 nan 0.000 0.524 195 S N 2.357 117.801 115.700 -0.426 0.000 2.456 195 S HA 0.649 5.119 4.470 -0.000 0.000 0.316 195 S C -0.701 173.753 174.600 -0.244 0.000 1.089 195 S CA -0.386 57.663 58.200 -0.251 0.000 1.101 195 S CB 0.580 63.684 63.200 -0.159 0.000 0.995 195 S HN 0.859 nan 8.310 nan 0.000 0.468 196 V N 4.989 124.783 119.914 -0.200 0.000 2.304 196 V HA 0.598 4.718 4.120 -0.000 0.000 0.278 196 V C 0.493 176.510 176.094 -0.129 0.000 1.018 196 V CA -0.831 61.358 62.300 -0.185 0.000 0.814 196 V CB 0.622 32.326 31.823 -0.197 0.000 1.021 196 V HN 1.015 nan 8.190 nan 0.000 0.440 197 A N 3.541 126.292 122.820 -0.115 0.000 2.354 197 A HA 0.408 4.728 4.320 -0.000 0.000 0.281 197 A C 0.076 177.630 177.584 -0.049 0.000 1.174 197 A CA -0.140 51.850 52.037 -0.078 0.000 0.828 197 A CB -0.181 18.772 19.000 -0.078 0.000 1.099 197 A HN 0.964 nan 8.150 nan 0.000 0.516 198 H N 5.115 124.099 119.070 -0.145 0.000 2.645 198 H HA 0.276 4.832 4.556 -0.000 0.000 0.257 198 H C -2.219 173.056 175.328 -0.089 0.000 1.269 198 H CA -1.973 53.987 56.048 -0.148 0.000 1.409 198 H CB 1.252 30.930 29.762 -0.140 0.000 1.434 198 H HN 0.404 nan 8.280 nan 0.000 0.505 199 P HA -0.169 nan 4.420 nan 0.000 0.215 199 P C 1.392 178.494 177.300 -0.331 0.000 1.157 199 P CA 1.860 64.825 63.100 -0.225 0.000 0.874 199 P CB 0.163 31.772 31.700 -0.152 0.000 0.790 200 A N -1.199 121.300 122.820 -0.534 0.000 2.131 200 A HA -0.119 4.201 4.320 -0.000 0.000 0.220 200 A C 2.199 179.567 177.584 -0.360 0.000 1.158 200 A CA 1.906 53.687 52.037 -0.427 0.000 0.665 200 A CB -1.154 17.634 19.000 -0.353 0.000 0.795 200 A HN 0.224 nan 8.150 nan 0.000 0.460 201 S N -0.774 114.649 115.700 -0.462 0.000 2.650 201 S HA 0.263 4.733 4.470 -0.000 0.000 0.240 201 S C 0.245 174.799 174.600 -0.076 0.000 1.007 201 S CA 0.601 58.726 58.200 -0.126 0.000 0.984 201 S CB -0.514 62.742 63.200 0.094 0.000 0.910 201 S HN 0.718 nan 8.310 nan 0.000 0.509 202 S N 1.236 116.863 115.700 -0.121 0.000 3.524 202 S HA -0.137 4.333 4.470 -0.000 0.000 0.377 202 S C -0.094 174.482 174.600 -0.039 0.000 0.949 202 S CA 1.038 59.195 58.200 -0.072 0.000 1.264 202 S CB -2.118 61.054 63.200 -0.047 0.000 0.918 202 S HN 0.630 nan 8.310 nan 0.000 0.517 203 T N 1.080 115.613 114.554 -0.035 0.000 2.881 203 T HA 0.632 4.981 4.350 -0.000 0.000 0.290 203 T C -0.658 174.036 174.700 -0.010 0.000 1.000 203 T CA -0.162 61.940 62.100 0.004 0.000 0.978 203 T CB 1.764 70.671 68.868 0.065 0.000 0.997 203 T HN 0.254 nan 8.240 nan 0.000 0.443 204 T N 3.293 117.833 114.554 -0.023 0.000 2.971 204 T HA 0.595 4.945 4.350 -0.000 0.000 0.304 204 T C -1.284 173.388 174.700 -0.047 0.000 1.038 204 T CA -0.504 61.570 62.100 -0.044 0.000 1.007 204 T CB 1.387 70.227 68.868 -0.047 0.000 1.055 204 T HN 0.476 nan 8.240 nan 0.000 0.451 205 V N 3.111 122.984 119.914 -0.069 0.000 2.482 205 V HA 0.443 4.563 4.120 -0.000 0.000 0.295 205 V C -0.997 175.038 176.094 -0.097 0.000 1.026 205 V CA -1.026 61.231 62.300 -0.072 0.000 0.856 205 V CB 1.925 33.700 31.823 -0.080 0.000 1.001 205 V HN 0.790 nan 8.190 nan 0.000 0.424 206 D N 3.376 123.731 120.400 -0.076 0.000 2.177 206 D HA 0.588 5.228 4.640 -0.000 0.000 0.247 206 D C -0.263 175.999 176.300 -0.064 0.000 1.063 206 D CA -0.214 53.736 54.000 -0.084 0.000 0.867 206 D CB 1.943 42.711 40.800 -0.053 0.000 1.168 206 D HN 0.465 nan 8.370 nan 0.000 0.445 207 K N 1.348 121.700 120.400 -0.080 0.000 2.541 207 K HA 0.241 4.561 4.320 -0.000 0.000 0.250 207 K C -0.754 175.847 176.600 0.002 0.000 0.950 207 K CA -0.821 55.447 56.287 -0.031 0.000 0.805 207 K CB 1.517 33.997 32.500 -0.034 0.000 1.166 207 K HN 0.163 nan 8.250 nan 0.000 0.430 208 K N 4.461 124.893 120.400 0.053 0.000 2.350 208 K HA 0.168 4.488 4.320 -0.000 0.000 0.279 208 K C -0.512 176.188 176.600 0.166 0.000 1.027 208 K CA -0.492 55.862 56.287 0.110 0.000 0.969 208 K CB 0.519 33.083 32.500 0.107 0.000 0.954 208 K HN 0.403 nan 8.250 nan 0.000 0.474 209 L N 4.781 126.154 121.223 0.251 0.000 2.281 209 L HA 0.267 4.607 4.340 -0.000 0.000 0.285 209 L C -0.004 177.177 176.870 0.519 0.000 1.074 209 L CA 0.484 55.516 54.840 0.320 0.000 0.817 209 L CB 0.771 42.964 42.059 0.224 0.000 1.168 209 L HN 0.851 nan 8.230 nan 0.000 0.434 210 E N 4.403 124.864 120.200 0.435 0.000 2.369 210 E HA 0.440 4.790 4.350 -0.000 0.000 0.270 210 E C -2.437 174.428 176.600 0.442 0.000 0.909 210 E CA -2.049 54.598 56.400 0.413 0.000 0.775 210 E CB 1.941 31.757 29.700 0.193 0.000 1.270 210 E HN 0.331 nan 8.360 nan 0.000 0.445 211 P HA -0.093 nan 4.420 nan 0.000 0.264 211 P C 0.479 177.894 177.300 0.190 0.000 1.183 211 P CA 0.460 63.734 63.100 0.291 0.000 0.763 211 P CB 0.484 32.238 31.700 0.090 0.000 0.807 212 S N 1.580 117.382 115.700 0.170 0.000 2.558 212 S HA 0.321 4.791 4.470 -0.000 0.000 0.217 212 S C 0.855 175.500 174.600 0.076 0.000 0.975 212 S CA 0.500 58.766 58.200 0.110 0.000 0.912 212 S CB -0.378 62.879 63.200 0.093 0.000 0.776 212 S HN 0.629 nan 8.310 nan 0.000 0.526 213 G N 0.557 109.403 108.800 0.076 0.000 2.490 213 G HA2 0.521 4.481 3.960 -0.000 0.000 0.308 213 G HA3 0.521 4.481 3.960 -0.000 0.000 0.308 213 G C -3.474 171.453 174.900 0.044 0.000 1.286 213 G CA -1.103 44.027 45.100 0.050 0.000 0.825 213 G HN 0.073 nan 8.290 nan 0.000 0.479 214 P HA 0.349 nan 4.420 nan 0.000 0.265 214 P C -0.118 177.201 177.300 0.033 0.000 1.187 214 P CA 0.235 63.349 63.100 0.022 0.000 0.766 214 P CB 0.436 32.146 31.700 0.017 0.000 0.820 215 I N 0.000 120.585 120.570 0.024 0.000 2.984 215 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 215 I CA 0.000 61.322 61.300 0.036 0.000 1.566 215 I CB 0.000 38.029 38.000 0.049 0.000 1.214 215 I HN 0.000 nan 8.210 nan 0.000 0.494