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 3p5w_1_A DATA FIRST_RESID 1 DATA SEQUENCE LPDYVDWRSS GAVVDIKDQG QcGSCWAFST IAAVEGINKI ATGDLISLSE DATA SEQUENCE QELVDcGRTQ NTRGcDGGFM TDGFQFIINN GGINTEANYP YTAEEGQcNL DATA SEQUENCE DLQQEKYVSI DTYENVPYNN EWALQTAVAY QPVSVALEAA GYNFQHYSSG DATA SEQUENCE IFTGPcGTAV DHAVTIVGYG TEGGIDYWIV KNSWGTTWGE EGYMRIQRNV DATA SEQUENCE GGVGQcGIAK KASYPVKYYN 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.938 176.870 0.113 0.000 1.165 1 L CA 0.000 54.892 54.840 0.087 0.000 0.813 1 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 2 P HA 0.169 nan 4.420 nan 0.000 0.268 2 P C -0.430 176.955 177.300 0.142 0.000 1.208 2 P CA -0.274 62.865 63.100 0.065 0.000 0.777 2 P CB 0.613 32.288 31.700 -0.042 0.000 0.875 3 D N -0.859 119.600 120.400 0.099 0.000 2.194 3 D HA -0.035 4.605 4.640 -0.001 0.000 0.204 3 D C 0.018 176.400 176.300 0.137 0.000 0.964 3 D CA 1.274 55.355 54.000 0.136 0.000 0.846 3 D CB -0.229 40.618 40.800 0.077 0.000 0.962 3 D HN 0.392 nan 8.370 nan 0.000 0.490 4 Y N 0.303 120.496 120.300 -0.180 0.000 2.406 4 Y HA 0.460 5.010 4.550 -0.001 0.000 0.340 4 Y C -1.378 174.178 175.900 -0.574 0.000 0.975 4 Y CA -1.024 56.865 58.100 -0.352 0.000 1.056 4 Y CB 1.583 39.917 38.460 -0.210 0.000 1.210 4 Y HN -0.382 nan 8.280 nan 0.000 0.448 5 V N 5.608 124.700 119.914 -1.369 0.000 2.638 5 V HA 0.397 4.517 4.120 -0.001 0.000 0.306 5 V C -1.434 173.906 176.094 -1.256 0.000 1.052 5 V CA -0.719 60.824 62.300 -1.262 0.000 0.885 5 V CB 1.842 32.940 31.823 -1.208 0.000 0.999 5 V HN 0.732 nan 8.190 nan 0.000 0.424 6 D N 2.802 122.574 120.400 -1.047 0.000 2.323 6 D HA 0.263 4.902 4.640 -0.001 0.000 0.242 6 D C 0.228 176.244 176.300 -0.474 0.000 1.347 6 D CA -0.464 53.138 54.000 -0.664 0.000 0.988 6 D CB 0.899 41.404 40.800 -0.492 0.000 1.314 6 D HN 0.486 nan 8.370 nan 0.000 0.564 7 W N 2.321 123.525 121.300 -0.161 0.000 2.421 7 W HA -0.052 4.607 4.660 -0.001 0.000 0.270 7 W C 2.123 178.601 176.519 -0.067 0.000 1.233 7 W CA 0.113 57.396 57.345 -0.104 0.000 1.226 7 W CB 0.154 29.565 29.460 -0.081 0.000 1.121 7 W HN 0.279 nan 8.180 nan 0.000 0.579 8 R N 0.188 120.743 120.500 0.092 0.000 2.096 8 R HA -0.153 4.186 4.340 -0.001 0.000 0.235 8 R C 2.380 178.695 176.300 0.025 0.000 1.127 8 R CA 1.808 57.937 56.100 0.048 0.000 0.968 8 R CB -0.955 29.319 30.300 -0.043 0.000 0.861 8 R HN 0.167 nan 8.270 nan 0.000 0.440 9 S N 0.239 115.928 115.700 -0.019 0.000 2.474 9 S HA -0.076 4.393 4.470 -0.001 0.000 0.235 9 S C 1.534 176.133 174.600 -0.002 0.000 0.997 9 S CA 1.088 59.278 58.200 -0.016 0.000 0.949 9 S CB 0.002 63.184 63.200 -0.030 0.000 0.766 9 S HN 0.302 nan 8.310 nan 0.000 0.517 10 S N -0.459 115.256 115.700 0.026 0.000 2.663 10 S HA 0.578 5.047 4.470 -0.001 0.000 0.243 10 S C 1.136 175.794 174.600 0.097 0.000 1.009 10 S CA -0.031 58.206 58.200 0.062 0.000 0.988 10 S CB -0.104 63.147 63.200 0.085 0.000 0.896 10 S HN 1.316 nan 8.310 nan 0.000 0.502 11 G N 0.934 109.784 108.800 0.084 0.000 2.249 11 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.273 11 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.273 11 G C 0.620 175.569 174.900 0.082 0.000 1.036 11 G CA 0.048 45.192 45.100 0.074 0.000 0.824 11 G HN 1.290 nan 8.290 nan 0.000 0.504 12 A N -1.111 121.783 122.820 0.123 0.000 2.387 12 A HA 0.665 4.985 4.320 -0.001 0.000 0.234 12 A C 0.673 178.299 177.584 0.069 0.000 1.253 12 A CA 0.816 52.901 52.037 0.079 0.000 0.894 12 A CB 0.689 19.738 19.000 0.081 0.000 0.963 12 A HN 1.040 nan 8.150 nan 0.000 0.508 13 V N 0.794 120.769 119.914 0.101 0.000 2.483 13 V HA 0.278 4.398 4.120 -0.001 0.000 0.297 13 V C -0.069 176.086 176.094 0.102 0.000 1.027 13 V CA -0.776 61.593 62.300 0.116 0.000 0.855 13 V CB 1.542 33.475 31.823 0.183 0.000 0.995 13 V HN 0.063 nan 8.190 nan 0.000 0.424 14 V N 3.284 123.244 119.914 0.076 0.000 2.811 14 V HA 0.140 4.259 4.120 -0.001 0.000 0.302 14 V C 0.457 176.604 176.094 0.087 0.000 1.063 14 V CA -0.362 61.974 62.300 0.060 0.000 1.088 14 V CB 0.905 32.743 31.823 0.024 0.000 0.982 14 V HN 0.869 nan 8.190 nan 0.000 0.485 15 D N 2.549 122.996 120.400 0.078 0.000 2.515 15 D HA 0.008 4.648 4.640 -0.001 0.000 0.232 15 D C 0.396 176.732 176.300 0.059 0.000 1.157 15 D CA 0.119 54.172 54.000 0.089 0.000 0.871 15 D CB 0.262 41.103 40.800 0.069 0.000 1.200 15 D HN 0.188 nan 8.370 nan 0.000 0.466 16 I N 2.029 122.625 120.570 0.043 0.000 2.906 16 I HA -0.186 3.984 4.170 -0.001 0.000 0.302 16 I C 1.185 177.298 176.117 -0.007 0.000 1.220 16 I CA 1.027 62.302 61.300 -0.042 0.000 1.441 16 I CB -0.318 37.625 38.000 -0.095 0.000 1.336 16 I HN 0.153 nan 8.210 nan 0.000 0.565 17 K N 4.391 124.782 120.400 -0.014 0.000 2.245 17 K HA 0.425 4.744 4.320 -0.001 0.000 0.234 17 K C -0.634 175.910 176.600 -0.093 0.000 1.021 17 K CA -0.837 55.465 56.287 0.025 0.000 0.898 17 K CB 1.326 33.939 32.500 0.187 0.000 1.163 17 K HN 0.398 nan 8.250 nan 0.000 0.459 18 D N 1.376 121.712 120.400 -0.107 0.000 2.620 18 D HA 0.020 4.660 4.640 -0.001 0.000 0.252 18 D C 0.308 176.405 176.300 -0.339 0.000 1.207 18 D CA -0.259 53.633 54.000 -0.181 0.000 0.884 18 D CB 1.566 42.353 40.800 -0.022 0.000 1.262 18 D HN 0.599 nan 8.370 nan 0.000 0.552 19 Q N 2.957 122.342 119.800 -0.691 0.000 2.364 19 Q HA 0.104 4.444 4.340 -0.001 0.000 0.207 19 Q C 1.096 177.127 176.000 0.052 0.000 0.970 19 Q CA 0.788 56.204 55.803 -0.644 0.000 0.888 19 Q CB -0.024 28.254 28.738 -0.767 0.000 0.951 19 Q HN 0.573 nan 8.270 nan 0.000 0.469 20 G N 1.631 110.439 108.800 0.013 0.000 2.574 20 G HA2 -0.362 3.598 3.960 -0.001 0.000 0.282 20 G HA3 -0.362 3.598 3.960 -0.001 0.000 0.282 20 G C -0.509 174.390 174.900 -0.002 0.000 1.257 20 G CA 0.206 45.326 45.100 0.034 0.000 0.956 20 G HN 0.493 nan 8.290 nan 0.000 0.560 21 Q N 0.015 119.812 119.800 -0.004 0.000 3.181 21 Q HA 0.431 4.771 4.340 -0.001 0.000 0.293 21 Q C -0.109 175.895 176.000 0.006 0.000 1.406 21 Q CA 0.354 56.142 55.803 -0.024 0.000 1.026 21 Q CB 0.041 28.757 28.738 -0.036 0.000 1.630 21 Q HN 0.789 nan 8.270 nan 0.000 0.553 22 c N -0.854 117.768 118.600 0.037 0.000 2.989 22 c HA 0.457 5.026 4.570 -0.001 0.000 0.397 22 c C 0.597 174.744 174.090 0.096 0.000 1.022 22 c CA -0.554 55.822 56.329 0.078 0.000 1.232 22 c CB 0.903 43.491 42.510 0.131 0.000 1.638 22 c HN 0.734 nan 8.230 nan 0.000 0.534 23 G N 3.938 112.799 108.800 0.101 0.000 3.316 23 G HA2 0.361 4.321 3.960 -0.001 0.000 0.255 23 G HA3 0.361 4.321 3.960 -0.001 0.000 0.255 23 G C 0.767 175.781 174.900 0.190 0.000 0.880 23 G CA 0.481 45.654 45.100 0.123 0.000 1.956 23 G HN 1.424 nan 8.290 nan 0.000 0.634 24 S N -1.183 114.582 115.700 0.108 0.000 2.602 24 S HA -0.026 4.443 4.470 -0.001 0.000 0.240 24 S C 2.066 176.501 174.600 -0.274 0.000 0.992 24 S CA 0.196 58.343 58.200 -0.087 0.000 0.971 24 S CB -0.832 62.396 63.200 0.045 0.000 0.855 24 S HN 0.682 nan 8.310 nan 0.000 0.481 25 C N 1.050 120.267 119.300 -0.137 0.000 2.403 25 C HA -0.083 4.377 4.460 -0.001 0.000 0.277 25 C C 2.717 177.550 174.990 -0.262 0.000 1.248 25 C CA 0.549 59.411 59.018 -0.259 0.000 1.762 25 C CB -2.175 25.267 27.740 -0.497 0.000 2.014 25 C HN 0.894 nan 8.230 nan 0.000 0.486 26 W N 2.852 124.026 121.300 -0.210 0.000 2.325 26 W HA -0.115 4.544 4.660 -0.001 0.000 0.299 26 W C 2.132 178.519 176.519 -0.219 0.000 1.215 26 W CA 1.649 58.846 57.345 -0.245 0.000 1.244 26 W CB -1.435 27.855 29.460 -0.283 0.000 1.140 26 W HN 0.471 nan 8.180 nan 0.000 0.523 27 A N 0.580 122.646 122.820 -1.256 0.000 1.930 27 A HA -0.009 4.310 4.320 -0.001 0.000 0.215 27 A C 1.887 179.045 177.584 -0.710 0.000 1.176 27 A CA 1.155 52.438 52.037 -1.255 0.000 0.632 27 A CB -1.372 16.630 19.000 -1.662 0.000 0.819 27 A HN 0.227 nan 8.150 nan 0.000 0.445 28 F N 0.036 119.623 119.950 -0.605 0.000 2.171 28 F HA -0.145 4.382 4.527 -0.001 0.000 0.300 28 F C 2.962 178.570 175.800 -0.320 0.000 1.090 28 F CA 1.566 59.306 58.000 -0.434 0.000 1.293 28 F CB -0.245 38.501 39.000 -0.423 0.000 1.013 28 F HN 0.264 nan 8.300 nan 0.000 0.486 29 S N -0.525 115.089 115.700 -0.143 0.000 2.345 29 S HA -0.179 4.291 4.470 -0.001 0.000 0.220 29 S C 2.159 176.687 174.600 -0.120 0.000 1.031 29 S CA 2.008 60.133 58.200 -0.125 0.000 0.996 29 S CB -0.588 62.528 63.200 -0.141 0.000 0.882 29 S HN 0.362 nan 8.310 nan 0.000 0.445 30 T N 3.305 117.715 114.554 -0.240 0.000 2.597 30 T HA -0.120 4.229 4.350 -0.001 0.000 0.267 30 T C 1.785 176.429 174.700 -0.093 0.000 1.053 30 T CA 1.704 63.609 62.100 -0.323 0.000 1.165 30 T CB -0.455 68.151 68.868 -0.435 0.000 0.863 30 T HN 0.297 nan 8.240 nan 0.000 0.427 31 I N 1.683 122.143 120.570 -0.183 0.000 2.179 31 I HA -0.143 4.027 4.170 -0.001 0.000 0.242 31 I C 2.992 179.068 176.117 -0.069 0.000 1.088 31 I CA 1.362 62.573 61.300 -0.148 0.000 1.357 31 I CB -1.682 36.139 38.000 -0.299 0.000 1.051 31 I HN 0.222 nan 8.210 nan 0.000 0.409 32 A N 0.834 123.616 122.820 -0.064 0.000 1.940 32 A HA -0.140 4.179 4.320 -0.001 0.000 0.219 32 A C 2.565 180.155 177.584 0.011 0.000 1.176 32 A CA 2.073 54.100 52.037 -0.017 0.000 0.631 32 A CB -0.740 18.259 19.000 -0.001 0.000 0.814 32 A HN 0.437 nan 8.150 nan 0.000 0.446 33 A N -0.633 122.220 122.820 0.056 0.000 1.898 33 A HA 0.030 4.350 4.320 -0.001 0.000 0.216 33 A C 2.230 179.852 177.584 0.062 0.000 1.181 33 A CA 1.729 53.821 52.037 0.091 0.000 0.620 33 A CB -0.888 18.264 19.000 0.254 0.000 0.819 33 A HN 0.385 nan 8.150 nan 0.000 0.442 34 V N 0.173 120.156 119.914 0.116 0.000 2.295 34 V HA -0.279 3.841 4.120 -0.001 0.000 0.246 34 V C 2.366 178.461 176.094 0.003 0.000 1.049 34 V CA 2.283 64.626 62.300 0.071 0.000 1.024 34 V CB -0.983 30.908 31.823 0.114 0.000 0.648 34 V HN 0.643 nan 8.190 nan 0.000 0.447 35 E N 0.394 120.589 120.200 -0.009 0.000 2.097 35 E HA -0.212 4.138 4.350 -0.001 0.000 0.196 35 E C 2.288 178.856 176.600 -0.053 0.000 1.000 35 E CA 1.444 57.829 56.400 -0.025 0.000 0.804 35 E CB -0.507 29.179 29.700 -0.023 0.000 0.740 35 E HN 0.665 nan 8.360 nan 0.000 0.454 36 G N 0.973 109.722 108.800 -0.085 0.000 2.394 36 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.214 36 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.214 36 G C 1.573 176.320 174.900 -0.256 0.000 1.176 36 G CA 0.422 45.412 45.100 -0.183 0.000 0.786 36 G HN 0.155 nan 8.290 nan 0.000 0.533 37 I N 1.287 121.733 120.570 -0.207 0.000 2.315 37 I HA -0.070 4.100 4.170 -0.001 0.000 0.248 37 I C 2.242 178.282 176.117 -0.127 0.000 1.117 37 I CA 1.115 62.296 61.300 -0.199 0.000 1.404 37 I CB -0.356 37.569 38.000 -0.126 0.000 1.071 37 I HN 0.185 nan 8.210 nan 0.000 0.419 38 N N 0.706 119.359 118.700 -0.079 0.000 2.069 38 N HA -0.293 4.446 4.740 -0.001 0.000 0.191 38 N C 1.937 177.421 175.510 -0.043 0.000 1.031 38 N CA 1.803 54.829 53.050 -0.040 0.000 0.852 38 N CB -0.210 38.270 38.487 -0.012 0.000 1.018 38 N HN 0.206 nan 8.380 nan 0.000 0.423 39 K N 0.628 120.991 120.400 -0.061 0.000 2.032 39 K HA -0.014 4.306 4.320 -0.001 0.000 0.209 39 K C 1.873 178.434 176.600 -0.066 0.000 1.048 39 K CA 1.354 57.612 56.287 -0.048 0.000 0.927 39 K CB -0.596 31.880 32.500 -0.040 0.000 0.712 39 K HN 0.318 nan 8.250 nan 0.000 0.441 40 I N 0.432 120.911 120.570 -0.150 0.000 2.163 40 I HA -0.287 3.883 4.170 -0.001 0.000 0.243 40 I C 2.264 178.332 176.117 -0.082 0.000 1.085 40 I CA 1.564 62.753 61.300 -0.184 0.000 1.347 40 I CB -0.311 37.425 38.000 -0.440 0.000 1.044 40 I HN 0.323 nan 8.210 nan 0.000 0.408 41 A N -0.356 122.431 122.820 -0.055 0.000 1.975 41 A HA -0.116 4.203 4.320 -0.001 0.000 0.215 41 A C 2.286 179.890 177.584 0.033 0.000 1.170 41 A CA 1.839 53.884 52.037 0.014 0.000 0.656 41 A CB -0.621 18.393 19.000 0.025 0.000 0.821 41 A HN 0.495 nan 8.150 nan 0.000 0.449 42 T N -6.473 108.091 114.554 0.017 0.000 2.955 42 T HA 0.430 4.780 4.350 -0.001 0.000 0.251 42 T C 1.434 176.149 174.700 0.026 0.000 1.002 42 T CA 1.149 63.267 62.100 0.030 0.000 0.970 42 T CB 0.464 69.351 68.868 0.031 0.000 1.091 42 T HN 1.640 nan 8.240 nan 0.000 0.495 43 G N 0.937 109.747 108.800 0.017 0.000 2.195 43 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.246 43 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.246 43 G C -0.311 174.601 174.900 0.020 0.000 0.984 43 G CA 0.101 45.213 45.100 0.021 0.000 0.633 43 G HN 0.719 nan 8.290 nan 0.000 0.525 44 D N -0.083 120.328 120.400 0.018 0.000 2.217 44 D HA 0.605 5.245 4.640 -0.001 0.000 0.243 44 D C -0.233 176.075 176.300 0.013 0.000 1.054 44 D CA -0.548 53.463 54.000 0.020 0.000 0.838 44 D CB 1.346 42.162 40.800 0.027 0.000 1.162 44 D HN 0.169 nan 8.370 nan 0.000 0.472 45 L N 5.037 126.269 121.223 0.013 0.000 2.257 45 L HA 0.523 4.863 4.340 -0.001 0.000 0.290 45 L C -1.167 175.706 176.870 0.006 0.000 1.044 45 L CA -0.058 54.787 54.840 0.009 0.000 0.810 45 L CB 0.385 42.455 42.059 0.017 0.000 1.193 45 L HN 0.408 nan 8.230 nan 0.000 0.425 46 I N 3.562 124.133 120.570 0.001 0.000 2.466 46 I HA 0.285 4.454 4.170 -0.001 0.000 0.289 46 I C -0.016 176.091 176.117 -0.018 0.000 1.026 46 I CA -0.610 60.684 61.300 -0.009 0.000 1.078 46 I CB 2.031 40.031 38.000 -0.000 0.000 1.249 46 I HN 0.524 nan 8.210 nan 0.000 0.429 47 S N 6.734 122.417 115.700 -0.029 0.000 2.505 47 S HA 0.587 5.056 4.470 -0.001 0.000 0.276 47 S C -0.406 174.161 174.600 -0.055 0.000 1.274 47 S CA -0.283 57.893 58.200 -0.040 0.000 1.053 47 S CB 0.145 63.325 63.200 -0.034 0.000 0.919 47 S HN 0.405 nan 8.310 nan 0.000 0.490 48 L N 3.051 124.230 121.223 -0.073 0.000 2.271 48 L HA 0.574 4.914 4.340 -0.001 0.000 0.265 48 L C 0.311 177.095 176.870 -0.142 0.000 1.013 48 L CA -0.955 53.840 54.840 -0.075 0.000 0.820 48 L CB 1.694 43.725 42.059 -0.048 0.000 1.352 48 L HN 0.552 nan 8.230 nan 0.000 0.443 49 S N -0.401 115.219 115.700 -0.133 0.000 2.411 49 S HA 0.161 4.630 4.470 -0.001 0.000 0.294 49 S C 0.523 174.908 174.600 -0.359 0.000 1.115 49 S CA -0.493 57.584 58.200 -0.205 0.000 1.071 49 S CB 0.618 63.739 63.200 -0.132 0.000 0.967 49 S HN 0.608 nan 8.310 nan 0.000 0.488 50 E N 3.208 123.101 120.200 -0.511 0.000 2.072 50 E HA -0.111 4.239 4.350 -0.001 0.000 0.191 50 E C 1.902 178.204 176.600 -0.497 0.000 0.985 50 E CA 0.983 56.953 56.400 -0.715 0.000 0.801 50 E CB -0.171 28.705 29.700 -1.373 0.000 0.750 50 E HN 0.703 nan 8.360 nan 0.000 0.452 51 Q N 0.943 120.554 119.800 -0.315 0.000 2.152 51 Q HA -0.232 4.107 4.340 -0.001 0.000 0.206 51 Q C 1.935 177.536 176.000 -0.665 0.000 0.985 51 Q CA 1.914 57.522 55.803 -0.325 0.000 0.863 51 Q CB -0.153 28.447 28.738 -0.230 0.000 0.904 51 Q HN 0.396 nan 8.270 nan 0.000 0.422 52 E N -0.689 118.933 120.200 -0.962 0.000 2.097 52 E HA -0.213 4.137 4.350 -0.001 0.000 0.196 52 E C 1.798 178.053 176.600 -0.575 0.000 1.000 52 E CA 1.444 57.321 56.400 -0.870 0.000 0.804 52 E CB -0.171 29.233 29.700 -0.492 0.000 0.740 52 E HN 0.442 nan 8.360 nan 0.000 0.454 53 L N -0.017 120.898 121.223 -0.514 0.000 2.056 53 L HA -0.156 4.183 4.340 -0.001 0.000 0.207 53 L C 2.528 179.290 176.870 -0.180 0.000 1.078 53 L CA 0.603 55.175 54.840 -0.446 0.000 0.749 53 L CB -0.427 41.383 42.059 -0.414 0.000 0.901 53 L HN 0.104 nan 8.230 nan 0.000 0.433 54 V N 0.095 119.886 119.914 -0.203 0.000 2.261 54 V HA -0.295 3.825 4.120 -0.001 0.000 0.246 54 V C 2.111 178.200 176.094 -0.008 0.000 1.047 54 V CA 2.088 64.392 62.300 0.006 0.000 1.015 54 V CB -0.490 31.315 31.823 -0.030 0.000 0.642 54 V HN 0.428 nan 8.190 nan 0.000 0.446 55 D N -0.837 119.502 120.400 -0.101 0.000 2.123 55 D HA -0.083 4.556 4.640 -0.001 0.000 0.200 55 D C 1.898 178.167 176.300 -0.051 0.000 0.976 55 D CA 1.623 55.601 54.000 -0.037 0.000 0.831 55 D CB -0.248 40.574 40.800 0.037 0.000 0.974 55 D HN 0.481 nan 8.370 nan 0.000 0.469 56 c N -0.404 118.088 118.600 -0.179 0.000 3.065 56 c HA 0.402 4.972 4.570 -0.001 0.000 0.285 56 c C 1.903 175.780 174.090 -0.355 0.000 1.257 56 c CA -0.151 56.071 56.329 -0.178 0.000 1.691 56 c CB -0.061 42.398 42.510 -0.086 0.000 2.089 56 c HN 0.324 nan 8.230 nan 0.000 0.630 57 G N 0.709 109.214 108.800 -0.492 0.000 3.820 57 G HA2 0.212 4.172 3.960 -0.001 0.000 0.293 57 G HA3 0.212 4.172 3.960 -0.001 0.000 0.293 57 G C 0.217 175.069 174.900 -0.081 0.000 1.152 57 G CA -0.288 44.614 45.100 -0.329 0.000 0.921 57 G HN 0.436 nan 8.290 nan 0.000 0.544 58 R N 1.013 121.483 120.500 -0.050 0.000 2.442 58 R HA 0.390 4.729 4.340 -0.001 0.000 0.291 58 R C 0.654 176.929 176.300 -0.042 0.000 1.069 58 R CA 0.453 56.522 56.100 -0.052 0.000 1.022 58 R CB 0.666 30.954 30.300 -0.020 0.000 0.976 58 R HN 0.390 nan 8.270 nan 0.000 0.443 59 T N -1.858 112.647 114.554 -0.082 0.000 2.724 59 T HA 0.095 4.444 4.350 -0.001 0.000 0.274 59 T C 1.002 175.668 174.700 -0.057 0.000 0.984 59 T CA -0.844 61.222 62.100 -0.057 0.000 1.024 59 T CB 1.317 70.145 68.868 -0.067 0.000 1.320 59 T HN 0.543 nan 8.240 nan 0.000 0.555 60 Q N -0.151 119.618 119.800 -0.051 0.000 2.224 60 Q HA -0.072 4.268 4.340 -0.001 0.000 0.203 60 Q C 1.586 177.556 176.000 -0.050 0.000 0.970 60 Q CA 1.454 57.229 55.803 -0.047 0.000 0.865 60 Q CB -0.059 28.651 28.738 -0.047 0.000 0.922 60 Q HN 0.565 nan 8.270 nan 0.000 0.445 61 N N -1.102 117.559 118.700 -0.064 0.000 2.454 61 N HA 0.015 4.755 4.740 -0.001 0.000 0.177 61 N C -0.173 175.352 175.510 0.026 0.000 1.049 61 N CA 0.510 53.552 53.050 -0.013 0.000 0.887 61 N CB 0.734 39.133 38.487 -0.146 0.000 1.095 61 N HN -0.047 nan 8.380 nan 0.000 0.446 62 T N 1.571 116.047 114.554 -0.131 0.000 2.758 62 T HA 0.420 4.770 4.350 -0.001 0.000 0.285 62 T C 0.358 174.860 174.700 -0.331 0.000 0.981 62 T CA -0.390 61.466 62.100 -0.407 0.000 0.965 62 T CB 1.306 69.782 68.868 -0.653 0.000 0.927 62 T HN 0.032 nan 8.240 nan 0.000 0.448 63 R N 2.529 122.848 120.500 -0.301 0.000 2.795 63 R HA 0.431 4.771 4.340 -0.001 0.000 0.320 63 R C 1.375 177.692 176.300 0.027 0.000 1.223 63 R CA -0.407 55.633 56.100 -0.100 0.000 1.305 63 R CB 0.668 30.927 30.300 -0.068 0.000 1.318 63 R HN 0.936 nan 8.270 nan 0.000 0.636 64 G N 0.679 109.578 108.800 0.165 0.000 2.646 64 G HA2 -0.440 3.520 3.960 -0.001 0.000 0.324 64 G HA3 -0.440 3.520 3.960 -0.001 0.000 0.324 64 G C 0.985 176.106 174.900 0.368 0.000 1.195 64 G CA 0.724 46.016 45.100 0.321 0.000 0.976 64 G HN 0.479 nan 8.290 nan 0.000 0.546 65 c N 0.750 119.465 118.600 0.193 0.000 2.562 65 c HA 0.311 4.881 4.570 -0.001 0.000 0.266 65 c C 1.820 175.983 174.090 0.121 0.000 1.382 65 c CA 0.803 57.227 56.329 0.158 0.000 1.742 65 c CB -0.747 41.817 42.510 0.089 0.000 1.812 65 c HN 0.631 nan 8.230 nan 0.000 0.559 66 D N 0.416 120.870 120.400 0.090 0.000 2.370 66 D HA 0.330 4.970 4.640 -0.001 0.000 0.230 66 D C 0.999 177.297 176.300 -0.003 0.000 1.143 66 D CA 0.964 54.984 54.000 0.033 0.000 0.834 66 D CB -0.305 40.499 40.800 0.007 0.000 0.944 66 D HN 0.519 nan 8.370 nan 0.000 0.504 67 G N -1.609 107.221 108.800 0.050 0.000 2.746 67 G HA2 0.348 4.308 3.960 -0.001 0.000 0.685 67 G HA3 0.348 4.308 3.960 -0.001 0.000 0.685 67 G C 0.171 174.790 174.900 -0.469 0.000 1.350 67 G CA -0.518 44.542 45.100 -0.067 0.000 0.837 67 G HN 0.701 nan 8.290 nan 0.000 0.564 68 G N -1.648 106.638 108.800 -0.857 0.000 2.348 68 G HA2 0.735 4.695 3.960 -0.001 0.000 0.296 68 G HA3 0.735 4.695 3.960 -0.001 0.000 0.296 68 G C -1.725 172.419 174.900 -1.260 0.000 1.258 68 G CA -0.196 44.099 45.100 -1.341 0.000 0.868 68 G HN 1.332 nan 8.290 nan 0.000 0.488 69 F N -0.029 119.558 119.950 -0.605 0.000 2.561 69 F HA 0.503 5.029 4.527 -0.001 0.000 0.313 69 F C 1.179 176.861 175.800 -0.196 0.000 1.126 69 F CA -0.805 57.034 58.000 -0.269 0.000 0.918 69 F CB 2.416 41.270 39.000 -0.244 0.000 1.199 69 F HN 0.304 nan 8.300 nan 0.000 0.444 70 M N 0.333 119.919 119.600 -0.023 0.000 2.202 70 M HA -0.139 4.341 4.480 -0.001 0.000 0.262 70 M C 2.216 178.158 176.300 -0.596 0.000 1.063 70 M CA 2.063 57.173 55.300 -0.316 0.000 1.097 70 M CB -0.982 31.398 32.600 -0.366 0.000 1.382 70 M HN 0.772 nan 8.290 nan 0.000 0.413 71 T N -2.370 111.996 114.554 -0.315 0.000 2.788 71 T HA -0.143 4.206 4.350 -0.001 0.000 0.268 71 T C 1.495 176.025 174.700 -0.283 0.000 1.044 71 T CA 1.517 63.357 62.100 -0.432 0.000 1.139 71 T CB -0.522 68.212 68.868 -0.223 0.000 0.867 71 T HN 0.276 nan 8.240 nan 0.000 0.454 72 D N 1.601 121.916 120.400 -0.140 0.000 2.178 72 D HA 0.048 4.688 4.640 -0.001 0.000 0.202 72 D C 2.385 178.684 176.300 -0.001 0.000 0.974 72 D CA 1.186 55.147 54.000 -0.064 0.000 0.841 72 D CB -0.886 39.844 40.800 -0.116 0.000 0.953 72 D HN 0.580 nan 8.370 nan 0.000 0.478 73 G N 0.443 109.207 108.800 -0.060 0.000 2.433 73 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.216 73 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.216 73 G C 1.332 176.219 174.900 -0.022 0.000 1.186 73 G CA 0.340 45.432 45.100 -0.013 0.000 0.779 73 G HN 0.157 nan 8.290 nan 0.000 0.543 74 F N 0.838 120.767 119.950 -0.035 0.000 2.134 74 F HA -0.008 4.519 4.527 -0.000 0.000 0.299 74 F C 2.812 178.644 175.800 0.054 0.000 1.097 74 F CA 1.183 59.154 58.000 -0.047 0.000 1.264 74 F CB -1.007 37.846 39.000 -0.244 0.000 1.001 74 F HN 0.168 nan 8.300 nan 0.000 0.479 75 Q N 0.120 120.052 119.800 0.219 0.000 2.061 75 Q HA -0.237 4.103 4.340 -0.001 0.000 0.204 75 Q C 2.167 178.272 176.000 0.175 0.000 0.984 75 Q CA 1.891 57.827 55.803 0.222 0.000 0.846 75 Q CB -0.814 28.036 28.738 0.186 0.000 0.902 75 Q HN 0.392 nan 8.270 nan 0.000 0.421 76 F N 0.102 120.093 119.950 0.068 0.000 2.095 76 F HA -0.189 4.338 4.527 -0.000 0.000 0.298 76 F C 1.680 177.518 175.800 0.063 0.000 1.104 76 F CA 1.696 59.731 58.000 0.059 0.000 1.232 76 F CB -0.233 38.800 39.000 0.055 0.000 0.987 76 F HN 0.132 nan 8.300 nan 0.000 0.475 77 I N 0.004 120.636 120.570 0.104 0.000 2.286 77 I HA -0.296 3.874 4.170 -0.001 0.000 0.248 77 I C 2.314 178.395 176.117 -0.059 0.000 1.115 77 I CA 1.299 62.605 61.300 0.011 0.000 1.392 77 I CB -0.483 37.617 38.000 0.166 0.000 1.065 77 I HN 0.198 nan 8.210 nan 0.000 0.418 78 I N 0.854 121.428 120.570 0.006 0.000 2.163 78 I HA -0.277 3.892 4.170 -0.001 0.000 0.240 78 I C 2.161 178.237 176.117 -0.067 0.000 1.081 78 I CA 1.390 62.685 61.300 -0.007 0.000 1.353 78 I CB -0.493 37.540 38.000 0.055 0.000 1.054 78 I HN 0.248 nan 8.210 nan 0.000 0.407 79 N N 0.769 119.413 118.700 -0.094 0.000 2.223 79 N HA -0.192 4.548 4.740 -0.001 0.000 0.185 79 N C 1.586 176.974 175.510 -0.202 0.000 1.016 79 N CA 1.204 54.182 53.050 -0.120 0.000 0.863 79 N CB -0.623 37.809 38.487 -0.092 0.000 0.983 79 N HN 0.317 nan 8.380 nan 0.000 0.429 80 N N -0.204 118.274 118.700 -0.370 0.000 2.446 80 N HA 0.010 4.750 4.740 -0.001 0.000 0.179 80 N C 0.770 176.159 175.510 -0.201 0.000 1.054 80 N CA 0.887 53.700 53.050 -0.394 0.000 0.905 80 N CB 0.025 38.043 38.487 -0.783 0.000 0.973 80 N HN 0.249 nan 8.380 nan 0.000 0.448 81 G N -1.782 106.929 108.800 -0.148 0.000 2.136 81 G HA2 -0.024 3.936 3.960 -0.001 0.000 0.242 81 G HA3 -0.024 3.936 3.960 -0.001 0.000 0.242 81 G C 0.422 175.285 174.900 -0.061 0.000 0.989 81 G CA 0.330 45.381 45.100 -0.081 0.000 0.682 81 G HN 0.903 nan 8.290 nan 0.000 0.522 82 G N -1.565 107.195 108.800 -0.067 0.000 2.362 82 G HA2 0.515 4.474 3.960 -0.001 0.000 0.288 82 G HA3 0.515 4.474 3.960 -0.001 0.000 0.288 82 G C -1.419 173.506 174.900 0.042 0.000 1.305 82 G CA 0.020 45.116 45.100 -0.006 0.000 0.910 82 G HN 1.556 nan 8.290 nan 0.000 0.518 83 I N -0.011 120.619 120.570 0.100 0.000 2.686 83 I HA 0.632 4.801 4.170 -0.001 0.000 0.295 83 I C -0.385 175.844 176.117 0.187 0.000 1.114 83 I CA -0.985 60.411 61.300 0.160 0.000 1.038 83 I CB 2.122 40.204 38.000 0.137 0.000 1.238 83 I HN 0.674 nan 8.210 nan 0.000 0.420 84 N N 2.468 121.300 118.700 0.221 0.000 2.408 84 N HA 0.347 5.087 4.740 -0.001 0.000 0.260 84 N C -0.606 174.998 175.510 0.156 0.000 1.242 84 N CA 0.068 53.283 53.050 0.276 0.000 0.959 84 N CB 1.006 39.679 38.487 0.311 0.000 1.201 84 N HN 0.723 nan 8.380 nan 0.000 0.511 85 T N -1.719 112.883 114.554 0.080 0.000 2.874 85 T HA 0.168 4.518 4.350 -0.001 0.000 0.281 85 T C 1.171 175.868 174.700 -0.005 0.000 0.994 85 T CA -0.361 61.720 62.100 -0.030 0.000 1.015 85 T CB 1.076 69.836 68.868 -0.180 0.000 1.028 85 T HN 0.496 nan 8.240 nan 0.000 0.523 86 E N 1.164 121.341 120.200 -0.038 0.000 2.085 86 E HA -0.109 4.240 4.350 -0.001 0.000 0.194 86 E C 2.268 178.873 176.600 0.008 0.000 0.994 86 E CA 1.919 58.303 56.400 -0.026 0.000 0.801 86 E CB -0.907 28.764 29.700 -0.048 0.000 0.743 86 E HN 0.815 nan 8.360 nan 0.000 0.453 87 A N 0.465 123.273 122.820 -0.020 0.000 1.902 87 A HA -0.189 4.131 4.320 -0.001 0.000 0.217 87 A C 1.957 179.542 177.584 0.002 0.000 1.181 87 A CA 1.777 53.804 52.037 -0.016 0.000 0.623 87 A CB -0.614 18.358 19.000 -0.047 0.000 0.818 87 A HN 0.274 nan 8.150 nan 0.000 0.443 88 N N -1.967 116.732 118.700 -0.002 0.000 2.250 88 N HA -0.032 4.707 4.740 -0.001 0.000 0.181 88 N C -0.183 175.384 175.510 0.096 0.000 1.017 88 N CA 0.901 53.969 53.050 0.029 0.000 0.866 88 N CB -0.129 38.374 38.487 0.028 0.000 0.985 88 N HN 0.461 nan 8.380 nan 0.000 0.429 89 Y N 2.351 122.650 120.300 -0.003 0.000 2.748 89 Y HA 0.389 4.938 4.550 -0.001 0.000 0.359 89 Y C -2.584 173.316 175.900 -0.000 0.000 1.030 89 Y CA -3.501 54.602 58.100 0.005 0.000 1.169 89 Y CB 0.447 38.917 38.460 0.016 0.000 1.127 89 Y HN -0.028 nan 8.280 nan 0.000 0.644 90 P HA 0.053 nan 4.420 nan 0.000 0.274 90 P C -0.871 176.527 177.300 0.163 0.000 1.237 90 P CA -0.100 63.093 63.100 0.154 0.000 0.793 90 P CB 1.220 32.981 31.700 0.102 0.000 0.977 91 Y N 1.243 121.542 120.300 -0.002 0.000 2.377 91 Y HA 0.217 4.766 4.550 -0.001 0.000 0.330 91 Y C 1.520 177.435 175.900 0.026 0.000 1.108 91 Y CA 0.858 58.950 58.100 -0.015 0.000 1.308 91 Y CB 0.672 39.129 38.460 -0.005 0.000 1.216 91 Y HN 0.451 nan 8.280 nan 0.000 0.518 92 T N 1.715 115.903 114.554 -0.611 0.000 3.003 92 T HA 0.364 4.714 4.350 -0.001 0.000 0.261 92 T C 0.942 175.307 174.700 -0.558 0.000 1.003 92 T CA 0.232 62.085 62.100 -0.412 0.000 0.917 92 T CB -0.290 68.456 68.868 -0.205 0.000 1.084 92 T HN 1.372 nan 8.240 nan 0.000 0.522 93 A N 1.401 123.516 122.820 -1.175 0.000 2.832 93 A HA -0.113 4.207 4.320 -0.001 0.000 0.280 93 A C 0.257 177.688 177.584 -0.255 0.000 1.464 93 A CA 1.431 53.091 52.037 -0.629 0.000 0.804 93 A CB -2.545 16.328 19.000 -0.211 0.000 1.020 93 A HN 1.058 nan 8.150 nan 0.000 0.563 94 E N -1.622 118.431 120.200 -0.246 0.000 2.407 94 E HA 0.589 4.939 4.350 -0.001 0.000 0.279 94 E C -0.802 175.752 176.600 -0.075 0.000 1.012 94 E CA -1.115 55.221 56.400 -0.108 0.000 0.800 94 E CB 0.726 30.376 29.700 -0.083 0.000 1.276 94 E HN 0.334 nan 8.360 nan 0.000 0.452 95 E N 0.777 120.962 120.200 -0.026 0.000 2.257 95 E HA 0.394 4.744 4.350 -0.001 0.000 0.278 95 E C -0.272 176.328 176.600 -0.001 0.000 1.049 95 E CA -0.078 56.321 56.400 -0.002 0.000 0.876 95 E CB 1.151 30.861 29.700 0.017 0.000 1.035 95 E HN 0.527 nan 8.360 nan 0.000 0.419 96 G N 2.538 111.345 108.800 0.012 0.000 2.568 96 G HA2 0.248 4.208 3.960 -0.001 0.000 0.313 96 G HA3 0.248 4.208 3.960 -0.001 0.000 0.313 96 G C -0.764 174.164 174.900 0.047 0.000 1.227 96 G CA -0.715 44.403 45.100 0.029 0.000 0.979 96 G HN 0.428 nan 8.290 nan 0.000 0.486 97 Q N -0.616 119.212 119.800 0.047 0.000 2.337 97 Q HA 0.176 4.516 4.340 -0.001 0.000 0.270 97 Q C 0.349 176.403 176.000 0.090 0.000 1.002 97 Q CA -0.183 55.651 55.803 0.052 0.000 0.888 97 Q CB 1.284 30.043 28.738 0.034 0.000 1.222 97 Q HN 0.518 nan 8.270 nan 0.000 0.400 98 c N 4.482 123.141 118.600 0.097 0.000 2.601 98 c HA -0.008 4.562 4.570 -0.001 0.000 0.405 98 c C 0.510 174.675 174.090 0.126 0.000 1.441 98 c CA -0.444 55.974 56.329 0.150 0.000 1.555 98 c CB -1.051 41.534 42.510 0.125 0.000 2.450 98 c HN 0.708 nan 8.230 nan 0.000 0.614 99 N N 5.023 123.804 118.700 0.135 0.000 2.448 99 N HA 0.091 4.831 4.740 -0.001 0.000 0.250 99 N C 0.776 176.296 175.510 0.017 0.000 1.136 99 N CA -0.050 52.977 53.050 -0.038 0.000 0.953 99 N CB 0.461 38.740 38.487 -0.346 0.000 1.251 99 N HN 0.773 nan 8.380 nan 0.000 0.502 100 L N 2.699 123.946 121.223 0.039 0.000 2.131 100 L HA -0.145 4.194 4.340 -0.001 0.000 0.210 100 L C 1.739 178.632 176.870 0.038 0.000 1.092 100 L CA 1.175 56.052 54.840 0.061 0.000 0.759 100 L CB -0.154 41.936 42.059 0.052 0.000 0.903 100 L HN 0.425 nan 8.230 nan 0.000 0.435 101 D N -0.383 120.016 120.400 -0.001 0.000 2.104 101 D HA -0.172 4.468 4.640 -0.001 0.000 0.194 101 D C 2.325 178.626 176.300 0.002 0.000 0.994 101 D CA 1.371 55.367 54.000 -0.008 0.000 0.830 101 D CB -0.167 40.615 40.800 -0.030 0.000 0.959 101 D HN 0.276 nan 8.370 nan 0.000 0.452 102 L N 0.318 121.514 121.223 -0.044 0.000 2.156 102 L HA -0.083 4.257 4.340 -0.001 0.000 0.208 102 L C 2.542 179.506 176.870 0.156 0.000 1.095 102 L CA 0.591 55.422 54.840 -0.014 0.000 0.770 102 L CB -0.357 41.518 42.059 -0.307 0.000 0.914 102 L HN 0.028 nan 8.230 nan 0.000 0.439 103 Q N -0.026 119.889 119.800 0.192 0.000 2.170 103 Q HA -0.228 4.112 4.340 -0.001 0.000 0.203 103 Q C 2.038 178.128 176.000 0.149 0.000 0.976 103 Q CA 1.231 57.186 55.803 0.253 0.000 0.858 103 Q CB 0.201 29.105 28.738 0.275 0.000 0.907 103 Q HN 0.456 nan 8.270 nan 0.000 0.433 104 Q N 0.431 120.285 119.800 0.090 0.000 2.369 104 Q HA 0.017 4.357 4.340 -0.001 0.000 0.206 104 Q C -0.120 175.896 176.000 0.026 0.000 0.963 104 Q CA 0.634 56.463 55.803 0.043 0.000 0.894 104 Q CB 0.183 28.935 28.738 0.023 0.000 0.965 104 Q HN 0.400 nan 8.270 nan 0.000 0.475 105 E N 1.487 121.724 120.200 0.063 0.000 2.105 105 E HA 0.164 4.514 4.350 -0.001 0.000 0.285 105 E C -0.792 175.843 176.600 0.058 0.000 1.055 105 E CA -0.016 56.414 56.400 0.050 0.000 0.843 105 E CB 0.455 30.257 29.700 0.169 0.000 1.067 105 E HN -0.043 nan 8.360 nan 0.000 0.398 106 K N 3.299 123.630 120.400 -0.115 0.000 2.450 106 K HA 0.239 4.559 4.320 -0.001 0.000 0.257 106 K C -0.623 175.843 176.600 -0.223 0.000 0.953 106 K CA -0.333 55.914 56.287 -0.068 0.000 0.844 106 K CB 1.121 33.588 32.500 -0.055 0.000 1.103 106 K HN 0.471 nan 8.250 nan 0.000 0.429 107 Y N 0.400 120.719 120.300 0.032 0.000 2.498 107 Y HA 0.191 4.741 4.550 -0.001 0.000 0.259 107 Y C 0.403 176.315 175.900 0.019 0.000 1.086 107 Y CA -0.294 57.821 58.100 0.025 0.000 1.287 107 Y CB 1.350 39.826 38.460 0.026 0.000 1.146 107 Y HN 0.173 nan 8.280 nan 0.000 0.523 108 V N 0.394 120.399 119.914 0.152 0.000 2.709 108 V HA 0.540 4.660 4.120 -0.001 0.000 0.308 108 V C -0.522 175.604 176.094 0.053 0.000 1.062 108 V CA -0.938 61.415 62.300 0.087 0.000 0.901 108 V CB 1.976 33.846 31.823 0.078 0.000 1.003 108 V HN 0.113 nan 8.190 nan 0.000 0.425 109 S N 4.671 120.387 115.700 0.027 0.000 2.599 109 S HA 0.907 5.377 4.470 -0.001 0.000 0.287 109 S C -0.827 173.763 174.600 -0.017 0.000 1.105 109 S CA -0.756 57.447 58.200 0.005 0.000 0.899 109 S CB 2.183 65.378 63.200 -0.009 0.000 1.100 109 S HN 0.927 nan 8.310 nan 0.000 0.482 110 I N -1.370 119.180 120.570 -0.034 0.000 2.892 110 I HA 0.613 4.782 4.170 -0.001 0.000 0.306 110 I C -0.503 175.522 176.117 -0.153 0.000 1.078 110 I CA -0.979 60.268 61.300 -0.088 0.000 1.032 110 I CB 2.023 39.993 38.000 -0.050 0.000 1.229 110 I HN 0.488 nan 8.210 nan 0.000 0.435 111 D N 1.112 121.324 120.400 -0.313 0.000 2.277 111 D HA 0.084 4.724 4.640 -0.001 0.000 0.209 111 D C 0.729 176.832 176.300 -0.330 0.000 0.970 111 D CA 1.180 54.892 54.000 -0.479 0.000 0.874 111 D CB 0.854 40.894 40.800 -1.266 0.000 0.982 111 D HN 0.736 nan 8.370 nan 0.000 0.504 112 T N -1.491 112.902 114.554 -0.268 0.000 2.661 112 T HA 0.418 4.768 4.350 -0.001 0.000 0.305 112 T C -2.032 172.608 174.700 -0.100 0.000 1.441 112 T CA -0.833 61.172 62.100 -0.158 0.000 0.999 112 T CB 0.853 69.631 68.868 -0.151 0.000 1.650 112 T HN 0.101 nan 8.240 nan 0.000 0.489 113 Y N -0.426 119.751 120.300 -0.205 0.000 2.625 113 Y HA 0.891 5.441 4.550 -0.000 0.000 0.338 113 Y C -1.123 174.580 175.900 -0.328 0.000 1.123 113 Y CA -0.964 56.923 58.100 -0.355 0.000 1.046 113 Y CB 1.454 39.663 38.460 -0.418 0.000 1.299 113 Y HN 0.685 nan 8.280 nan 0.000 0.464 114 E N 1.340 121.294 120.200 -0.410 0.000 2.317 114 E HA 0.346 4.695 4.350 -0.001 0.000 0.270 114 E C -1.446 174.893 176.600 -0.436 0.000 0.885 114 E CA -1.363 54.734 56.400 -0.505 0.000 0.760 114 E CB 1.722 31.080 29.700 -0.570 0.000 1.227 114 E HN 0.586 nan 8.360 nan 0.000 0.434 115 N N 1.045 119.644 118.700 -0.169 0.000 2.479 115 N HA 0.189 4.928 4.740 -0.001 0.000 0.285 115 N C -0.549 174.950 175.510 -0.018 0.000 1.075 115 N CA -0.288 52.739 53.050 -0.038 0.000 0.967 115 N CB 1.531 40.056 38.487 0.065 0.000 1.137 115 N HN 0.119 nan 8.380 nan 0.000 0.472 116 V N 3.460 123.416 119.914 0.070 0.000 2.555 116 V HA 0.130 4.250 4.120 -0.001 0.000 0.286 116 V C -1.795 174.374 176.094 0.125 0.000 1.044 116 V CA -1.247 61.141 62.300 0.146 0.000 1.026 116 V CB 0.394 32.320 31.823 0.171 0.000 0.981 116 V HN 0.530 nan 8.190 nan 0.000 0.480 117 P HA 0.010 nan 4.420 nan 0.000 0.261 117 P C -0.551 176.803 177.300 0.090 0.000 1.183 117 P CA 0.111 63.270 63.100 0.099 0.000 0.761 117 P CB -0.073 31.656 31.700 0.049 0.000 0.785 118 Y N 1.417 121.753 120.300 0.059 0.000 2.652 118 Y HA 0.038 4.587 4.550 -0.001 0.000 0.344 118 Y C 0.808 176.748 175.900 0.068 0.000 1.254 118 Y CA -0.784 57.350 58.100 0.058 0.000 1.480 118 Y CB -0.258 38.231 38.460 0.048 0.000 1.345 118 Y HN 0.334 nan 8.280 nan 0.000 0.617 119 N N 1.057 119.806 118.700 0.081 0.000 2.725 119 N HA -0.274 4.465 4.740 -0.001 0.000 0.251 119 N C -1.480 174.012 175.510 -0.030 0.000 1.031 119 N CA 1.218 54.280 53.050 0.019 0.000 0.720 119 N CB -1.424 37.068 38.487 0.009 0.000 0.930 119 N HN 0.731 nan 8.380 nan 0.000 0.543 120 N N 0.144 118.862 118.700 0.031 0.000 2.675 120 N HA 0.131 4.871 4.740 -0.001 0.000 0.254 120 N C 0.451 176.052 175.510 0.152 0.000 1.224 120 N CA -0.272 52.823 53.050 0.075 0.000 0.777 120 N CB 0.732 39.244 38.487 0.042 0.000 1.256 120 N HN 0.192 nan 8.380 nan 0.000 0.531 121 E N 1.108 121.434 120.200 0.211 0.000 2.153 121 E HA -0.171 4.179 4.350 -0.001 0.000 0.194 121 E C 1.272 178.068 176.600 0.326 0.000 0.988 121 E CA 0.800 57.393 56.400 0.322 0.000 0.811 121 E CB 0.201 30.128 29.700 0.378 0.000 0.746 121 E HN 0.649 nan 8.360 nan 0.000 0.466 122 W N 1.394 122.754 121.300 0.099 0.000 2.355 122 W HA -0.189 4.470 4.660 -0.001 0.000 0.309 122 W C 2.109 178.674 176.519 0.075 0.000 1.206 122 W CA 1.701 59.079 57.345 0.056 0.000 1.284 122 W CB -0.126 29.346 29.460 0.021 0.000 1.145 122 W HN 0.040 nan 8.180 nan 0.000 0.502 123 A N 0.691 123.550 122.820 0.065 0.000 1.969 123 A HA -0.194 4.126 4.320 -0.001 0.000 0.218 123 A C 1.907 179.473 177.584 -0.030 0.000 1.169 123 A CA 1.595 53.617 52.037 -0.025 0.000 0.635 123 A CB -1.039 18.012 19.000 0.086 0.000 0.810 123 A HN 0.343 nan 8.150 nan 0.000 0.445 124 L N -0.241 121.006 121.223 0.039 0.000 2.056 124 L HA -0.156 4.184 4.340 -0.001 0.000 0.207 124 L C 2.468 179.383 176.870 0.075 0.000 1.078 124 L CA 2.489 57.341 54.840 0.019 0.000 0.749 124 L CB -0.757 41.259 42.059 -0.071 0.000 0.901 124 L HN 0.584 nan 8.230 nan 0.000 0.433 125 Q N -1.273 118.637 119.800 0.183 0.000 2.096 125 Q HA -0.213 4.126 4.340 -0.001 0.000 0.204 125 Q C 1.872 177.805 176.000 -0.112 0.000 0.982 125 Q CA 2.351 58.175 55.803 0.035 0.000 0.850 125 Q CB -0.062 28.470 28.738 -0.343 0.000 0.901 125 Q HN 0.582 nan 8.270 nan 0.000 0.422 126 T N 0.589 114.956 114.554 -0.311 0.000 2.684 126 T HA -0.166 4.183 4.350 -0.001 0.000 0.267 126 T C 1.776 176.426 174.700 -0.084 0.000 1.036 126 T CA 1.443 63.376 62.100 -0.278 0.000 1.148 126 T CB -0.404 68.242 68.868 -0.370 0.000 0.863 126 T HN 0.472 nan 8.240 nan 0.000 0.436 127 A N 0.897 123.671 122.820 -0.076 0.000 1.898 127 A HA -0.024 4.295 4.320 -0.001 0.000 0.216 127 A C 2.571 180.152 177.584 -0.005 0.000 1.181 127 A CA 1.263 53.216 52.037 -0.141 0.000 0.620 127 A CB -0.946 17.940 19.000 -0.191 0.000 0.819 127 A HN 0.362 nan 8.150 nan 0.000 0.442 128 V N -0.096 119.903 119.914 0.142 0.000 2.626 128 V HA -0.208 3.912 4.120 -0.001 0.000 0.252 128 V C 2.938 179.312 176.094 0.468 0.000 1.067 128 V CA 1.624 64.125 62.300 0.335 0.000 1.081 128 V CB -1.128 30.999 31.823 0.507 0.000 0.686 128 V HN 0.600 nan 8.190 nan 0.000 0.468 129 A N -1.159 121.891 122.820 0.383 0.000 2.019 129 A HA -0.233 4.087 4.320 -0.001 0.000 0.219 129 A C 2.104 179.930 177.584 0.404 0.000 1.164 129 A CA 1.833 54.052 52.037 0.304 0.000 0.644 129 A CB -0.541 18.586 19.000 0.212 0.000 0.805 129 A HN 0.651 nan 8.150 nan 0.000 0.449 130 Y N 0.089 120.529 120.300 0.233 0.000 2.436 130 Y HA 0.193 4.743 4.550 -0.000 0.000 0.288 130 Y C 0.764 176.673 175.900 0.014 0.000 1.112 130 Y CA 1.094 59.291 58.100 0.161 0.000 1.220 130 Y CB 0.299 38.728 38.460 -0.053 0.000 1.073 130 Y HN 0.602 nan 8.280 nan 0.000 0.552 131 Q N -1.265 118.415 119.800 -0.200 0.000 2.702 131 Q HA 0.380 4.719 4.340 -0.001 0.000 0.289 131 Q C -3.173 172.534 176.000 -0.487 0.000 0.923 131 Q CA -2.368 52.922 55.803 -0.855 0.000 0.787 131 Q CB 1.991 30.368 28.738 -0.601 0.000 1.476 131 Q HN -0.199 nan 8.270 nan 0.000 0.402 132 P HA 0.115 nan 4.420 nan 0.000 0.266 132 P C -0.990 176.292 177.300 -0.031 0.000 1.195 132 P CA -0.086 62.930 63.100 -0.139 0.000 0.768 132 P CB 0.647 32.276 31.700 -0.119 0.000 0.838 133 V N 2.834 122.784 119.914 0.060 0.000 2.588 133 V HA 0.229 4.349 4.120 -0.001 0.000 0.304 133 V C 0.098 176.255 176.094 0.106 0.000 1.042 133 V CA -0.498 61.869 62.300 0.110 0.000 0.877 133 V CB 1.958 33.837 31.823 0.094 0.000 0.996 133 V HN 0.420 nan 8.190 nan 0.000 0.425 134 S N 3.725 119.531 115.700 0.176 0.000 2.510 134 S HA 0.538 5.007 4.470 -0.001 0.000 0.279 134 S C -0.105 174.538 174.600 0.071 0.000 1.284 134 S CA -0.382 57.895 58.200 0.129 0.000 1.059 134 S CB 0.956 64.285 63.200 0.216 0.000 0.901 134 S HN 0.874 nan 8.310 nan 0.000 0.491 135 V N 0.083 119.997 119.914 0.001 0.000 3.078 135 V HA 1.032 5.151 4.120 -0.001 0.000 0.311 135 V C -0.474 175.589 176.094 -0.051 0.000 1.138 135 V CA -1.302 60.983 62.300 -0.024 0.000 1.007 135 V CB 1.582 33.362 31.823 -0.070 0.000 1.045 135 V HN 0.873 nan 8.190 nan 0.000 0.432 136 A N 2.898 125.696 122.820 -0.038 0.000 2.355 136 A HA 1.029 5.349 4.320 -0.001 0.000 0.324 136 A C -0.873 176.690 177.584 -0.035 0.000 1.117 136 A CA -0.606 51.395 52.037 -0.060 0.000 0.785 136 A CB 1.413 20.383 19.000 -0.049 0.000 1.254 136 A HN 1.996 nan 8.150 nan 0.000 0.453 137 L N -1.583 119.608 121.223 -0.053 0.000 2.397 137 L HA 0.727 5.066 4.340 -0.001 0.000 0.251 137 L C -0.291 176.514 176.870 -0.108 0.000 1.064 137 L CA -0.823 53.990 54.840 -0.044 0.000 0.859 137 L CB 0.929 42.986 42.059 -0.003 0.000 1.468 137 L HN 0.504 nan 8.230 nan 0.000 0.411 138 E N 0.723 120.857 120.200 -0.110 0.000 1.963 138 E HA 0.560 4.909 4.350 -0.001 0.000 0.274 138 E C -0.268 176.095 176.600 -0.394 0.000 1.061 138 E CA 0.209 56.525 56.400 -0.139 0.000 0.847 138 E CB 1.266 30.959 29.700 -0.012 0.000 1.083 138 E HN 0.822 nan 8.360 nan 0.000 0.402 139 A N 3.408 125.912 122.820 -0.527 0.000 2.508 139 A HA 0.366 4.686 4.320 -0.001 0.000 0.257 139 A C 1.411 178.799 177.584 -0.328 0.000 1.226 139 A CA 0.516 51.944 52.037 -1.015 0.000 0.947 139 A CB 0.429 18.762 19.000 -1.112 0.000 1.079 139 A HN 0.496 nan 8.150 nan 0.000 0.531 140 A N -0.093 122.642 122.820 -0.142 0.000 2.123 140 A HA 0.452 4.771 4.320 -0.001 0.000 0.214 140 A C 1.428 179.049 177.584 0.061 0.000 1.152 140 A CA 0.782 52.800 52.037 -0.030 0.000 0.728 140 A CB -0.485 18.504 19.000 -0.017 0.000 0.814 140 A HN 0.671 nan 8.150 nan 0.000 0.464 141 G N -2.666 106.212 108.800 0.130 0.000 2.539 141 G HA2 0.290 4.249 3.960 -0.001 0.000 0.258 141 G HA3 0.290 4.249 3.960 -0.001 0.000 0.258 141 G C 0.490 175.585 174.900 0.325 0.000 1.202 141 G CA -0.133 45.109 45.100 0.237 0.000 0.851 141 G HN 0.280 nan 8.290 nan 0.000 0.556 142 Y N 1.654 122.098 120.300 0.240 0.000 2.069 142 Y HA -0.318 4.231 4.550 -0.001 0.000 0.278 142 Y C 2.665 178.815 175.900 0.416 0.000 1.175 142 Y CA 2.786 61.071 58.100 0.310 0.000 1.134 142 Y CB -0.213 38.370 38.460 0.206 0.000 0.965 142 Y HN 0.702 nan 8.280 nan 0.000 0.498 143 N N -0.970 118.074 118.700 0.573 0.000 2.084 143 N HA -0.212 4.528 4.740 -0.001 0.000 0.190 143 N C 1.663 177.452 175.510 0.465 0.000 1.030 143 N CA 1.333 54.729 53.050 0.578 0.000 0.849 143 N CB -0.568 38.317 38.487 0.663 0.000 1.012 143 N HN 0.314 nan 8.380 nan 0.000 0.423 144 F N 2.086 122.156 119.950 0.200 0.000 2.126 144 F HA -0.154 4.372 4.527 -0.001 0.000 0.299 144 F C 2.333 178.272 175.800 0.232 0.000 1.096 144 F CA 1.445 59.337 58.000 -0.180 0.000 1.255 144 F CB -0.145 38.780 39.000 -0.125 0.000 0.997 144 F HN 0.057 nan 8.300 nan 0.000 0.479 145 Q N -1.215 118.880 119.800 0.491 0.000 2.167 145 Q HA -0.192 4.147 4.340 -0.001 0.000 0.202 145 Q C 1.440 177.515 176.000 0.124 0.000 0.970 145 Q CA 1.628 57.618 55.803 0.312 0.000 0.855 145 Q CB -0.466 28.233 28.738 -0.066 0.000 0.911 145 Q HN 0.601 nan 8.270 nan 0.000 0.438 146 H N -1.585 117.524 119.070 0.065 0.000 2.551 146 H HA 0.063 4.619 4.556 -0.001 0.000 0.271 146 H C -0.430 174.882 175.328 -0.027 0.000 0.984 146 H CA -0.422 55.592 56.048 -0.057 0.000 1.164 146 H CB 0.003 29.577 29.762 -0.313 0.000 1.437 146 H HN 0.166 nan 8.280 nan 0.000 0.550 147 Y N 1.820 122.085 120.300 -0.060 0.000 2.805 147 Y HA -0.091 4.458 4.550 -0.001 0.000 0.331 147 Y C 1.229 176.846 175.900 -0.471 0.000 1.241 147 Y CA 0.569 58.514 58.100 -0.257 0.000 1.546 147 Y CB 0.727 38.891 38.460 -0.493 0.000 1.248 147 Y HN 0.188 nan 8.280 nan 0.000 0.559 148 S N 1.838 116.951 115.700 -0.979 0.000 2.727 148 S HA 0.276 4.745 4.470 -0.001 0.000 0.249 148 S C 0.062 174.074 174.600 -0.980 0.000 1.079 148 S CA 0.261 57.952 58.200 -0.850 0.000 0.912 148 S CB -0.254 62.702 63.200 -0.407 0.000 0.861 148 S HN 0.866 nan 8.310 nan 0.000 0.484 149 S N -0.502 114.589 115.700 -1.015 0.000 2.570 149 S HA 0.768 5.237 4.470 -0.001 0.000 0.270 149 S C 0.135 174.532 174.600 -0.340 0.000 1.149 149 S CA -0.154 57.682 58.200 -0.606 0.000 0.837 149 S CB 1.017 64.036 63.200 -0.301 0.000 1.124 149 S HN 1.933 nan 8.310 nan 0.000 0.465 150 G N 0.743 109.491 108.800 -0.085 0.000 2.582 150 G HA2 -0.013 3.946 3.960 -0.001 0.000 0.222 150 G HA3 -0.013 3.946 3.960 -0.001 0.000 0.222 150 G C -1.024 173.999 174.900 0.204 0.000 1.311 150 G CA -0.450 44.680 45.100 0.051 0.000 0.915 150 G HN 1.292 nan 8.290 nan 0.000 0.528 151 I N 0.515 121.176 120.570 0.150 0.000 2.312 151 I HA 0.372 4.541 4.170 -0.001 0.000 0.290 151 I C 0.214 176.464 176.117 0.222 0.000 1.008 151 I CA -0.475 60.919 61.300 0.156 0.000 1.226 151 I CB 1.148 39.210 38.000 0.104 0.000 1.371 151 I HN 0.450 nan 8.210 nan 0.000 0.468 152 F N 6.355 126.337 119.950 0.052 0.000 2.541 152 F HA 0.097 4.624 4.527 -0.001 0.000 0.378 152 F C 1.356 177.203 175.800 0.078 0.000 1.068 152 F CA 0.034 58.048 58.000 0.023 0.000 1.199 152 F CB 0.760 39.611 39.000 -0.248 0.000 1.091 152 F HN 0.554 nan 8.300 nan 0.000 0.555 153 T N 2.323 116.590 114.554 -0.478 0.000 3.132 153 T HA 0.586 4.936 4.350 -0.001 0.000 0.274 153 T C 0.592 175.005 174.700 -0.479 0.000 1.011 153 T CA 0.018 61.930 62.100 -0.313 0.000 0.899 153 T CB -0.577 68.214 68.868 -0.129 0.000 1.089 153 T HN 1.257 nan 8.240 nan 0.000 0.543 154 G N 2.498 110.594 108.800 -1.174 0.000 2.526 154 G HA2 0.073 4.032 3.960 -0.001 0.000 0.250 154 G HA3 0.073 4.032 3.960 -0.001 0.000 0.250 154 G C -2.900 171.771 174.900 -0.383 0.000 1.289 154 G CA -0.681 44.020 45.100 -0.665 0.000 0.947 154 G HN 0.422 nan 8.290 nan 0.000 0.517 155 P HA 0.552 nan 4.420 nan 0.000 0.274 155 P C 0.183 177.643 177.300 0.267 0.000 1.231 155 P CA 0.510 63.664 63.100 0.091 0.000 0.790 155 P CB 0.856 32.624 31.700 0.113 0.000 0.951 156 c N -0.929 117.817 118.600 0.243 0.000 3.239 156 c HA 0.806 5.375 4.570 -0.001 0.000 0.329 156 c C 0.682 174.881 174.090 0.182 0.000 1.252 156 c CA -0.597 55.907 56.329 0.291 0.000 1.323 156 c CB 1.384 44.163 42.510 0.448 0.000 1.663 156 c HN 0.704 nan 8.230 nan 0.000 0.487 157 G N 0.626 109.511 108.800 0.141 0.000 2.525 157 G HA2 0.495 4.454 3.960 -0.001 0.000 0.276 157 G HA3 0.495 4.454 3.960 -0.001 0.000 0.276 157 G C 0.751 175.710 174.900 0.098 0.000 1.388 157 G CA 0.542 45.703 45.100 0.101 0.000 1.050 157 G HN 1.667 nan 8.290 nan 0.000 0.520 158 T N -3.746 110.855 114.554 0.077 0.000 3.043 158 T HA 0.525 4.875 4.350 -0.001 0.000 0.272 158 T C 0.911 175.644 174.700 0.055 0.000 0.990 158 T CA 0.633 62.779 62.100 0.076 0.000 0.897 158 T CB 0.223 69.140 68.868 0.082 0.000 1.111 158 T HN 0.873 nan 8.240 nan 0.000 0.529 159 A N 2.842 125.688 122.820 0.043 0.000 2.484 159 A HA 0.543 4.862 4.320 -0.001 0.000 0.268 159 A C 0.728 178.320 177.584 0.014 0.000 1.114 159 A CA -0.491 51.563 52.037 0.029 0.000 0.780 159 A CB -0.598 18.417 19.000 0.025 0.000 1.061 159 A HN 1.037 nan 8.150 nan 0.000 0.505 160 V N 1.702 121.626 119.914 0.016 0.000 2.458 160 V HA 0.317 4.436 4.120 -0.001 0.000 0.287 160 V C 0.167 176.249 176.094 -0.020 0.000 1.009 160 V CA 0.637 62.935 62.300 -0.003 0.000 1.091 160 V CB 0.230 32.061 31.823 0.013 0.000 0.960 160 V HN 0.896 nan 8.190 nan 0.000 0.476 161 D N 1.377 121.757 120.400 -0.032 0.000 2.516 161 D HA 0.188 4.827 4.640 -0.001 0.000 0.241 161 D C 0.111 176.421 176.300 0.017 0.000 1.246 161 D CA 0.244 54.229 54.000 -0.024 0.000 0.808 161 D CB -0.137 40.654 40.800 -0.016 0.000 1.147 161 D HN 0.811 nan 8.370 nan 0.000 0.527 162 H N 0.271 119.257 119.070 -0.140 0.000 3.042 162 H HA 0.685 5.240 4.556 -0.001 0.000 0.345 162 H C -1.525 173.696 175.328 -0.177 0.000 1.052 162 H CA -0.619 55.335 56.048 -0.157 0.000 1.311 162 H CB 1.641 31.288 29.762 -0.193 0.000 1.810 162 H HN 0.136 nan 8.280 nan 0.000 0.505 163 A N 4.166 126.634 122.820 -0.587 0.000 2.331 163 A HA 0.657 4.976 4.320 -0.001 0.000 0.283 163 A C -0.233 177.018 177.584 -0.554 0.000 1.142 163 A CA 0.259 52.040 52.037 -0.426 0.000 0.812 163 A CB 0.083 18.925 19.000 -0.263 0.000 1.074 163 A HN 0.844 nan 8.150 nan 0.000 0.497 164 V N -0.493 119.244 119.914 -0.295 0.000 3.105 164 V HA 0.923 5.042 4.120 -0.001 0.000 0.311 164 V C -0.384 175.650 176.094 -0.100 0.000 1.287 164 V CA -0.668 61.501 62.300 -0.218 0.000 1.066 164 V CB 1.514 33.253 31.823 -0.141 0.000 1.105 164 V HN 0.791 nan 8.190 nan 0.000 0.462 165 T N 1.638 116.168 114.554 -0.040 0.000 2.879 165 T HA 0.629 4.978 4.350 -0.001 0.000 0.290 165 T C -0.383 174.366 174.700 0.081 0.000 0.993 165 T CA -0.108 62.005 62.100 0.022 0.000 0.975 165 T CB 1.094 69.982 68.868 0.034 0.000 0.981 165 T HN 0.677 nan 8.240 nan 0.000 0.439 166 I N 3.558 124.173 120.570 0.075 0.000 2.452 166 I HA 0.114 4.284 4.170 -0.001 0.000 0.287 166 I C 1.309 177.554 176.117 0.214 0.000 1.079 166 I CA -0.173 61.210 61.300 0.139 0.000 1.387 166 I CB 0.941 38.963 38.000 0.038 0.000 1.404 166 I HN 0.553 nan 8.210 nan 0.000 0.522 167 V N 2.652 122.732 119.914 0.277 0.000 3.427 167 V HA 0.690 4.809 4.120 -0.001 0.000 0.305 167 V C 0.541 176.808 176.094 0.288 0.000 1.412 167 V CA 0.308 62.806 62.300 0.329 0.000 1.086 167 V CB -0.316 31.683 31.823 0.293 0.000 0.964 167 V HN 0.926 nan 8.190 nan 0.000 0.439 168 G N 0.018 108.964 108.800 0.243 0.000 2.317 168 G HA2 0.520 4.480 3.960 -0.001 0.000 0.293 168 G HA3 0.520 4.480 3.960 -0.001 0.000 0.293 168 G C -1.620 173.396 174.900 0.194 0.000 1.287 168 G CA -0.053 45.051 45.100 0.006 0.000 0.850 168 G HN 1.173 nan 8.290 nan 0.000 0.515 169 Y N -2.333 117.883 120.300 -0.141 0.000 2.677 169 Y HA 0.868 5.418 4.550 -0.001 0.000 0.334 169 Y C 0.107 175.699 175.900 -0.514 0.000 1.196 169 Y CA -0.616 57.316 58.100 -0.279 0.000 1.059 169 Y CB 1.131 39.390 38.460 -0.334 0.000 1.315 169 Y HN 1.895 nan 8.280 nan 0.000 0.455 170 G N -0.151 108.205 108.800 -0.741 0.000 2.490 170 G HA2 0.573 4.532 3.960 -0.001 0.000 0.308 170 G HA3 0.573 4.532 3.960 -0.001 0.000 0.308 170 G C -1.862 172.599 174.900 -0.731 0.000 1.286 170 G CA -0.740 44.056 45.100 -0.506 0.000 0.825 170 G HN 0.767 nan 8.290 nan 0.000 0.479 171 T N 0.098 114.547 114.554 -0.175 0.000 2.912 171 T HA 0.678 5.027 4.350 -0.001 0.000 0.299 171 T C -1.415 173.410 174.700 0.208 0.000 1.052 171 T CA -0.372 61.739 62.100 0.018 0.000 0.996 171 T CB 2.180 71.045 68.868 -0.006 0.000 1.070 171 T HN 0.660 nan 8.240 nan 0.000 0.465 172 E N 0.579 120.932 120.200 0.255 0.000 2.291 172 E HA 0.544 4.893 4.350 -0.001 0.000 0.276 172 E C 0.497 177.156 176.600 0.098 0.000 0.896 172 E CA 0.261 56.755 56.400 0.157 0.000 0.774 172 E CB 1.042 30.835 29.700 0.154 0.000 1.227 172 E HN 0.880 nan 8.360 nan 0.000 0.413 173 G N 2.832 111.664 108.800 0.053 0.000 2.225 173 G HA2 -0.111 3.849 3.960 -0.001 0.000 0.267 173 G HA3 -0.111 3.849 3.960 -0.001 0.000 0.267 173 G C 1.007 175.930 174.900 0.037 0.000 1.024 173 G CA 0.992 46.113 45.100 0.036 0.000 0.784 173 G HN 1.757 nan 8.290 nan 0.000 0.507 174 G N -1.808 107.015 108.800 0.039 0.000 2.184 174 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.264 174 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.264 174 G C 0.239 175.161 174.900 0.036 0.000 0.975 174 G CA 0.523 45.641 45.100 0.029 0.000 0.642 174 G HN 1.267 nan 8.290 nan 0.000 0.536 175 I N 1.746 122.356 120.570 0.066 0.000 2.339 175 I HA 0.362 4.531 4.170 -0.001 0.000 0.290 175 I C -0.317 175.866 176.117 0.111 0.000 0.994 175 I CA -1.413 59.935 61.300 0.081 0.000 1.191 175 I CB 1.120 39.178 38.000 0.097 0.000 1.343 175 I HN -0.064 nan 8.210 nan 0.000 0.458 176 D N 6.824 127.237 120.400 0.021 0.000 2.341 176 D HA 0.390 5.029 4.640 -0.001 0.000 0.245 176 D C -0.476 175.804 176.300 -0.034 0.000 1.106 176 D CA 0.508 54.449 54.000 -0.099 0.000 0.905 176 D CB 1.120 41.802 40.800 -0.197 0.000 1.202 176 D HN 0.480 nan 8.370 nan 0.000 0.426 177 Y N -2.127 118.103 120.300 -0.118 0.000 2.597 177 Y HA 0.616 5.166 4.550 -0.000 0.000 0.340 177 Y C -1.487 174.331 175.900 -0.136 0.000 1.097 177 Y CA -1.655 56.401 58.100 -0.074 0.000 1.037 177 Y CB 0.556 39.054 38.460 0.064 0.000 1.305 177 Y HN 0.282 nan 8.280 nan 0.000 0.463 178 W N 2.504 123.996 121.300 0.320 0.000 2.449 178 W HA 0.722 5.382 4.660 -0.001 0.000 0.331 178 W C -0.792 175.960 176.519 0.388 0.000 1.119 178 W CA -0.847 56.672 57.345 0.290 0.000 1.240 178 W CB 1.400 30.989 29.460 0.214 0.000 1.251 178 W HN 0.367 nan 8.180 nan 0.000 0.576 179 I N 3.056 123.975 120.570 0.583 0.000 2.315 179 I HA 0.272 4.441 4.170 -0.001 0.000 0.291 179 I C -0.420 175.920 176.117 0.371 0.000 1.006 179 I CA -0.852 60.696 61.300 0.414 0.000 1.265 179 I CB 0.642 38.806 38.000 0.274 0.000 1.387 179 I HN -0.024 nan 8.210 nan 0.000 0.475 180 V N 6.957 127.079 119.914 0.347 0.000 2.448 180 V HA 0.255 4.374 4.120 -0.001 0.000 0.295 180 V C 0.069 176.360 176.094 0.328 0.000 1.025 180 V CA -0.771 61.698 62.300 0.282 0.000 0.859 180 V CB 1.909 33.863 31.823 0.218 0.000 0.988 180 V HN 0.640 nan 8.190 nan 0.000 0.431 181 K N 4.764 125.305 120.400 0.236 0.000 2.262 181 K HA 0.310 4.630 4.320 -0.001 0.000 0.282 181 K C -0.170 176.355 176.600 -0.124 0.000 1.066 181 K CA -0.352 55.944 56.287 0.015 0.000 0.901 181 K CB 0.489 33.036 32.500 0.078 0.000 1.089 181 K HN 0.664 nan 8.250 nan 0.000 0.476 182 N N 0.915 119.487 118.700 -0.214 0.000 2.476 182 N HA 0.181 4.920 4.740 -0.001 0.000 0.276 182 N C -0.630 174.642 175.510 -0.398 0.000 1.204 182 N CA -0.459 52.354 53.050 -0.395 0.000 0.974 182 N CB 1.508 39.575 38.487 -0.700 0.000 1.204 182 N HN 0.566 nan 8.380 nan 0.000 0.543 183 S N -0.028 115.353 115.700 -0.532 0.000 2.525 183 S HA 0.259 4.729 4.470 -0.001 0.000 0.242 183 S C -0.305 174.124 174.600 -0.285 0.000 1.164 183 S CA -0.682 57.230 58.200 -0.480 0.000 1.154 183 S CB -0.465 62.276 63.200 -0.766 0.000 0.875 183 S HN 0.519 nan 8.310 nan 0.000 0.482 184 W N 2.351 123.458 121.300 -0.323 0.000 3.067 184 W HA 0.578 5.238 4.660 -0.000 0.000 0.417 184 W C 1.203 177.650 176.519 -0.121 0.000 1.029 184 W CA -0.647 56.531 57.345 -0.278 0.000 1.992 184 W CB -0.743 28.456 29.460 -0.435 0.000 1.122 184 W HN 0.707 nan 8.180 nan 0.000 0.681 185 G N 0.943 109.783 108.800 0.066 0.000 2.804 185 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.230 185 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.230 185 G C 0.914 175.883 174.900 0.115 0.000 1.386 185 G CA 0.400 45.538 45.100 0.063 0.000 0.875 185 G HN 0.209 nan 8.290 nan 0.000 0.557 186 T N -3.292 111.315 114.554 0.090 0.000 3.088 186 T HA 0.129 4.479 4.350 -0.001 0.000 0.259 186 T C 2.340 177.104 174.700 0.106 0.000 1.122 186 T CA 2.126 64.283 62.100 0.095 0.000 1.095 186 T CB -0.253 68.657 68.868 0.071 0.000 0.930 186 T HN 1.821 nan 8.240 nan 0.000 0.508 187 T N -2.811 111.814 114.554 0.118 0.000 3.088 187 T HA 0.082 4.431 4.350 -0.001 0.000 0.259 187 T C 0.248 175.030 174.700 0.136 0.000 1.122 187 T CA -0.700 61.455 62.100 0.092 0.000 1.095 187 T CB -0.552 68.356 68.868 0.065 0.000 0.930 187 T HN 0.601 nan 8.240 nan 0.000 0.508 188 W N 2.090 123.412 121.300 0.038 0.000 2.365 188 W HA 0.504 5.163 4.660 -0.001 0.000 0.316 188 W C 0.933 177.496 176.519 0.073 0.000 1.164 188 W CA 0.758 58.148 57.345 0.075 0.000 1.204 188 W CB 0.650 30.235 29.460 0.208 0.000 1.213 188 W HN 0.636 nan 8.180 nan 0.000 0.539 189 G N 3.803 112.020 108.800 -0.971 0.000 2.550 189 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.277 189 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.277 189 G C -0.284 174.356 174.900 -0.435 0.000 1.190 189 G CA 0.241 44.739 45.100 -1.004 0.000 0.971 189 G HN 0.675 nan 8.290 nan 0.000 0.559 190 E N 1.511 121.599 120.200 -0.187 0.000 2.127 190 E HA 0.428 4.777 4.350 -0.001 0.000 0.262 190 E C 0.213 176.872 176.600 0.099 0.000 1.144 190 E CA 0.215 56.585 56.400 -0.050 0.000 1.144 190 E CB 0.276 29.986 29.700 0.016 0.000 1.297 190 E HN 0.552 nan 8.360 nan 0.000 0.469 191 E N 0.623 120.857 120.200 0.056 0.000 2.476 191 E HA -0.282 4.067 4.350 -0.001 0.000 0.251 191 E C 0.749 177.446 176.600 0.161 0.000 1.130 191 E CA 0.862 57.334 56.400 0.120 0.000 0.736 191 E CB -1.316 28.471 29.700 0.144 0.000 1.298 191 E HN 0.913 nan 8.360 nan 0.000 0.400 192 G N -2.420 106.469 108.800 0.149 0.000 2.213 192 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.226 192 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.226 192 G C -0.123 174.807 174.900 0.050 0.000 0.992 192 G CA 0.078 45.256 45.100 0.131 0.000 0.632 192 G HN 0.293 nan 8.290 nan 0.000 0.511 193 Y N -0.123 120.301 120.300 0.207 0.000 2.534 193 Y HA 0.821 5.371 4.550 -0.001 0.000 0.329 193 Y C 0.540 176.518 175.900 0.129 0.000 1.154 193 Y CA -0.804 57.410 58.100 0.190 0.000 1.192 193 Y CB 1.715 40.247 38.460 0.120 0.000 1.275 193 Y HN 0.228 nan 8.280 nan 0.000 0.491 194 M N 1.892 121.657 119.600 0.276 0.000 2.386 194 M HA 0.538 5.018 4.480 -0.001 0.000 0.293 194 M C -1.691 174.643 176.300 0.057 0.000 1.120 194 M CA -0.634 54.652 55.300 -0.024 0.000 0.909 194 M CB 1.802 34.164 32.600 -0.398 0.000 1.661 194 M HN 0.702 nan 8.290 nan 0.000 0.452 195 R N 4.099 124.615 120.500 0.027 0.000 2.229 195 R HA 0.640 4.980 4.340 -0.001 0.000 0.328 195 R C -0.908 175.445 176.300 0.088 0.000 1.009 195 R CA -0.334 55.802 56.100 0.060 0.000 0.864 195 R CB 1.483 31.656 30.300 -0.210 0.000 1.085 195 R HN 0.716 nan 8.270 nan 0.000 0.453 196 I N 1.427 122.152 120.570 0.258 0.000 2.545 196 I HA 0.163 4.332 4.170 -0.001 0.000 0.292 196 I C -0.297 176.039 176.117 0.365 0.000 1.040 196 I CA -0.849 60.636 61.300 0.309 0.000 1.068 196 I CB 2.056 40.260 38.000 0.341 0.000 1.251 196 I HN 0.556 nan 8.210 nan 0.000 0.424 197 Q N 6.193 126.162 119.800 0.282 0.000 2.304 197 Q HA 0.024 4.364 4.340 -0.001 0.000 0.301 197 Q C -0.611 175.504 176.000 0.191 0.000 1.063 197 Q CA 0.705 56.627 55.803 0.198 0.000 0.947 197 Q CB 0.664 29.480 28.738 0.131 0.000 1.201 197 Q HN 0.551 nan 8.270 nan 0.000 0.389 198 R N 2.614 123.106 120.500 -0.013 0.000 2.803 198 R HA 0.232 4.571 4.340 -0.001 0.000 0.276 198 R C -0.738 175.499 176.300 -0.106 0.000 0.978 198 R CA -0.406 55.554 56.100 -0.233 0.000 0.939 198 R CB 0.980 30.719 30.300 -0.935 0.000 1.179 198 R HN 0.831 nan 8.270 nan 0.000 0.472 199 N N 1.562 120.244 118.700 -0.030 0.000 2.780 199 N HA -0.136 4.604 4.740 -0.001 0.000 0.247 199 N C 0.400 175.940 175.510 0.049 0.000 1.076 199 N CA 1.183 54.241 53.050 0.013 0.000 0.688 199 N CB -1.438 37.020 38.487 -0.048 0.000 0.957 199 N HN 0.505 nan 8.380 nan 0.000 0.551 200 V N -3.447 116.524 119.914 0.095 0.000 3.644 200 V HA 0.558 4.677 4.120 -0.001 0.000 0.267 200 V C 1.348 177.494 176.094 0.088 0.000 1.277 200 V CA 1.033 63.385 62.300 0.086 0.000 1.096 200 V CB 0.263 32.146 31.823 0.101 0.000 0.828 200 V HN 0.809 nan 8.190 nan 0.000 0.446 201 G N -0.630 108.234 108.800 0.108 0.000 2.757 201 G HA2 0.364 4.324 3.960 -0.001 0.000 0.638 201 G HA3 0.364 4.324 3.960 -0.001 0.000 0.638 201 G C 0.569 175.530 174.900 0.101 0.000 1.344 201 G CA -0.274 44.883 45.100 0.095 0.000 0.855 201 G HN 2.062 nan 8.290 nan 0.000 0.537 202 G N -1.697 107.153 108.800 0.083 0.000 2.591 202 G HA2 -0.010 3.949 3.960 -0.001 0.000 0.298 202 G HA3 -0.010 3.949 3.960 -0.001 0.000 0.298 202 G C 1.856 176.819 174.900 0.106 0.000 1.195 202 G CA 2.778 47.929 45.100 0.085 0.000 0.989 202 G HN 2.549 nan 8.290 nan 0.000 0.551 203 V N 0.022 120.008 119.914 0.120 0.000 3.510 203 V HA 0.504 4.623 4.120 -0.001 0.000 0.270 203 V C 1.690 177.865 176.094 0.136 0.000 1.201 203 V CA 1.072 63.452 62.300 0.133 0.000 1.166 203 V CB -1.033 30.867 31.823 0.128 0.000 0.825 203 V HN 2.784 nan 8.190 nan 0.000 0.484 204 G N 0.357 109.250 108.800 0.154 0.000 2.814 204 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.677 204 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.677 204 G C -0.525 174.493 174.900 0.197 0.000 1.429 204 G CA 0.066 45.286 45.100 0.199 0.000 0.868 204 G HN 0.953 nan 8.290 nan 0.000 0.553 205 Q N -0.724 119.227 119.800 0.252 0.000 2.255 205 Q HA 0.412 4.751 4.340 -0.001 0.000 0.280 205 Q C 1.278 177.436 176.000 0.262 0.000 1.068 205 Q CA 1.231 57.186 55.803 0.253 0.000 0.911 205 Q CB -0.504 28.412 28.738 0.297 0.000 1.157 205 Q HN 1.847 nan 8.270 nan 0.000 0.380 206 c N 2.751 121.495 118.600 0.241 0.000 4.358 206 c HA -0.144 4.426 4.570 -0.001 0.000 0.287 206 c C 1.293 175.463 174.090 0.133 0.000 1.414 206 c CA 0.463 56.921 56.329 0.215 0.000 1.949 206 c CB -2.513 40.178 42.510 0.301 0.000 1.274 206 c HN 1.403 nan 8.230 nan 0.000 0.793 207 G N -0.515 108.362 108.800 0.128 0.000 2.143 207 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.248 207 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.248 207 G C 0.571 175.519 174.900 0.080 0.000 0.991 207 G CA 0.456 45.616 45.100 0.099 0.000 0.689 207 G HN 0.959 nan 8.290 nan 0.000 0.522 208 I N -0.034 120.587 120.570 0.085 0.000 2.423 208 I HA -0.015 4.155 4.170 -0.001 0.000 0.254 208 I C 2.479 178.576 176.117 -0.033 0.000 1.151 208 I CA 1.978 63.288 61.300 0.017 0.000 1.421 208 I CB -0.023 37.977 38.000 0.000 0.000 1.079 208 I HN 0.406 nan 8.210 nan 0.000 0.431 209 A N -0.358 122.477 122.820 0.025 0.000 2.307 209 A HA 0.029 4.349 4.320 -0.001 0.000 0.218 209 A C 1.991 179.630 177.584 0.093 0.000 1.228 209 A CA 0.048 52.106 52.037 0.035 0.000 0.857 209 A CB -0.222 18.829 19.000 0.086 0.000 0.897 209 A HN 0.319 nan 8.150 nan 0.000 0.495 210 K N -0.315 120.145 120.400 0.099 0.000 2.076 210 K HA 0.016 4.335 4.320 -0.001 0.000 0.204 210 K C 0.767 177.443 176.600 0.126 0.000 1.051 210 K CA 1.083 57.451 56.287 0.136 0.000 0.949 210 K CB 0.061 32.623 32.500 0.104 0.000 0.726 210 K HN 0.212 nan 8.250 nan 0.000 0.443 211 K N 0.446 120.900 120.400 0.089 0.000 3.146 211 K HA 0.274 4.593 4.320 -0.001 0.000 0.168 211 K C -1.636 175.013 176.600 0.082 0.000 1.075 211 K CA -0.265 56.076 56.287 0.090 0.000 0.843 211 K CB 1.345 33.899 32.500 0.090 0.000 1.002 211 K HN 0.063 nan 8.250 nan 0.000 0.597 212 A N 1.142 124.013 122.820 0.084 0.000 2.331 212 A HA 0.659 4.978 4.320 -0.001 0.000 0.283 212 A C -0.250 177.408 177.584 0.123 0.000 1.142 212 A CA -0.262 51.827 52.037 0.086 0.000 0.812 212 A CB 0.614 19.646 19.000 0.053 0.000 1.074 212 A HN 0.504 nan 8.150 nan 0.000 0.497 213 S N 0.663 116.459 115.700 0.161 0.000 2.607 213 S HA 0.868 5.338 4.470 -0.001 0.000 0.273 213 S C -0.953 173.755 174.600 0.180 0.000 1.148 213 S CA -0.618 57.653 58.200 0.118 0.000 0.833 213 S CB 1.194 64.526 63.200 0.220 0.000 1.130 213 S HN 1.606 nan 8.310 nan 0.000 0.470 214 Y N -2.306 117.979 120.300 -0.024 0.000 2.581 214 Y HA 0.840 5.389 4.550 -0.001 0.000 0.337 214 Y C -3.404 172.137 175.900 -0.599 0.000 1.108 214 Y CA -2.450 55.502 58.100 -0.247 0.000 1.033 214 Y CB 0.980 39.385 38.460 -0.092 0.000 1.318 214 Y HN 0.556 nan 8.280 nan 0.000 0.459 215 P HA 0.343 nan 4.420 nan 0.000 0.281 215 P C -0.979 176.247 177.300 -0.124 0.000 1.249 215 P CA -0.399 62.376 63.100 -0.542 0.000 0.810 215 P CB 2.462 33.883 31.700 -0.465 0.000 1.008 216 V N 3.007 122.840 119.914 -0.136 0.000 2.555 216 V HA 0.399 4.519 4.120 -0.001 0.000 0.302 216 V C 0.256 176.220 176.094 -0.217 0.000 1.038 216 V CA -0.539 61.704 62.300 -0.095 0.000 0.887 216 V CB 1.735 33.513 31.823 -0.074 0.000 0.991 216 V HN 0.446 nan 8.190 nan 0.000 0.434 217 K N 3.004 123.305 120.400 -0.165 0.000 2.376 217 K HA 0.436 4.755 4.320 -0.001 0.000 0.257 217 K C -0.363 176.123 176.600 -0.191 0.000 0.939 217 K CA -0.682 55.470 56.287 -0.224 0.000 0.809 217 K CB 1.817 34.264 32.500 -0.089 0.000 1.121 217 K HN 0.557 nan 8.250 nan 0.000 0.425 218 Y N 0.993 121.120 120.300 -0.288 0.000 2.293 218 Y HA -0.090 4.460 4.550 0.001 0.000 0.291 218 Y C 0.309 175.925 175.900 -0.473 0.000 1.137 218 Y CA 0.623 58.412 58.100 -0.519 0.000 1.202 218 Y CB -0.134 37.755 38.460 -0.953 0.000 0.990 218 Y HN 0.436 nan 8.280 nan 0.000 0.537 219 Y N -0.089 120.306 120.300 0.159 0.000 2.393 219 Y HA 0.393 4.942 4.550 -0.002 0.000 0.341 219 Y C 0.284 176.232 175.900 0.079 0.000 0.988 219 Y CA -1.888 56.277 58.100 0.107 0.000 1.078 219 Y CB 0.948 39.463 38.460 0.091 0.000 1.203 219 Y HN -0.137 nan 8.280 nan 0.000 0.453 220 N N 0.000 118.842 118.700 0.237 0.000 1.763 220 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 220 N CA 0.000 53.143 53.050 0.154 0.000 0.885 220 N CB 0.000 38.577 38.487 0.149 0.000 1.341 220 N HN 0.000 nan 8.380 nan 0.000 0.667