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 3p5x_1_A DATA FIRST_RESID 1 DATA SEQUENCE LPDYVDWRSS GAVVDIKDQG QcGSXWAFST 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 0.000 176.945 176.870 0.126 0.000 1.165 1 L CA 0.000 54.906 54.840 0.109 0.000 0.813 1 L CB 0.000 42.076 42.059 0.028 0.000 0.961 2 P HA 0.204 nan 4.420 nan 0.000 0.269 2 P C -0.524 176.857 177.300 0.136 0.000 1.215 2 P CA -0.286 62.851 63.100 0.061 0.000 0.780 2 P CB 0.583 32.249 31.700 -0.055 0.000 0.898 3 D N -0.914 119.543 120.400 0.094 0.000 2.234 3 D HA -0.031 4.608 4.640 -0.001 0.000 0.205 3 D C -0.071 176.306 176.300 0.128 0.000 0.962 3 D CA 1.277 55.356 54.000 0.132 0.000 0.855 3 D CB -0.246 40.598 40.800 0.073 0.000 0.951 3 D HN 0.379 nan 8.370 nan 0.000 0.500 4 Y N 0.091 120.270 120.300 -0.202 0.000 2.421 4 Y HA 0.480 5.030 4.550 -0.001 0.000 0.339 4 Y C -1.532 174.015 175.900 -0.588 0.000 0.996 4 Y CA -1.182 56.693 58.100 -0.376 0.000 1.046 4 Y CB 1.512 39.840 38.460 -0.221 0.000 1.226 4 Y HN -0.363 nan 8.280 nan 0.000 0.445 5 V N 5.574 124.643 119.914 -1.407 0.000 2.638 5 V HA 0.422 4.541 4.120 -0.001 0.000 0.306 5 V C -1.484 173.824 176.094 -1.310 0.000 1.052 5 V CA -0.725 60.785 62.300 -1.317 0.000 0.885 5 V CB 1.923 33.013 31.823 -1.222 0.000 0.999 5 V HN 0.730 nan 8.190 nan 0.000 0.424 6 D N 2.688 122.412 120.400 -1.125 0.000 2.328 6 D HA 0.251 4.891 4.640 -0.001 0.000 0.243 6 D C 0.206 176.199 176.300 -0.512 0.000 1.324 6 D CA -0.447 53.129 54.000 -0.707 0.000 0.966 6 D CB 0.860 41.332 40.800 -0.546 0.000 1.324 6 D HN 0.489 nan 8.370 nan 0.000 0.549 7 W N 2.261 123.455 121.300 -0.176 0.000 2.421 7 W HA -0.059 4.600 4.660 -0.001 0.000 0.270 7 W C 2.114 178.584 176.519 -0.082 0.000 1.233 7 W CA 0.159 57.433 57.345 -0.118 0.000 1.226 7 W CB 0.144 29.551 29.460 -0.088 0.000 1.121 7 W HN 0.268 nan 8.180 nan 0.000 0.579 8 R N 0.155 120.700 120.500 0.075 0.000 2.092 8 R HA -0.139 4.201 4.340 -0.001 0.000 0.231 8 R C 2.362 178.669 176.300 0.012 0.000 1.119 8 R CA 1.726 57.846 56.100 0.034 0.000 0.970 8 R CB -0.971 29.293 30.300 -0.059 0.000 0.864 8 R HN 0.164 nan 8.270 nan 0.000 0.440 9 S N -0.346 115.333 115.700 -0.036 0.000 2.474 9 S HA -0.005 4.464 4.470 -0.001 0.000 0.235 9 S C 1.517 176.109 174.600 -0.014 0.000 0.997 9 S CA 0.965 59.146 58.200 -0.032 0.000 0.949 9 S CB 0.194 63.362 63.200 -0.054 0.000 0.766 9 S HN 0.048 nan 8.310 nan 0.000 0.517 10 S N 0.131 115.839 115.700 0.014 0.000 2.650 10 S HA 0.531 5.000 4.470 -0.001 0.000 0.240 10 S C 0.975 175.626 174.600 0.085 0.000 1.007 10 S CA 0.009 58.240 58.200 0.050 0.000 0.984 10 S CB 0.411 63.654 63.200 0.072 0.000 0.910 10 S HN 1.006 nan 8.310 nan 0.000 0.509 11 G N 1.591 110.437 108.800 0.076 0.000 2.221 11 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.265 11 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.265 11 G C 0.466 175.411 174.900 0.075 0.000 1.041 11 G CA 0.238 45.379 45.100 0.068 0.000 0.807 11 G HN 0.699 nan 8.290 nan 0.000 0.502 12 A N -1.004 121.884 122.820 0.113 0.000 2.423 12 A HA 0.676 4.995 4.320 -0.001 0.000 0.246 12 A C 0.626 178.247 177.584 0.062 0.000 1.278 12 A CA 0.784 52.863 52.037 0.069 0.000 0.903 12 A CB 0.669 19.707 19.000 0.064 0.000 0.997 12 A HN 1.068 nan 8.150 nan 0.000 0.510 13 V N 0.747 120.717 119.914 0.094 0.000 2.525 13 V HA 0.269 4.388 4.120 -0.001 0.000 0.299 13 V C -0.058 176.096 176.094 0.100 0.000 1.034 13 V CA -0.774 61.593 62.300 0.111 0.000 0.863 13 V CB 1.543 33.471 31.823 0.176 0.000 0.999 13 V HN 0.068 nan 8.190 nan 0.000 0.423 14 V N 3.133 123.092 119.914 0.076 0.000 2.811 14 V HA 0.137 4.257 4.120 -0.001 0.000 0.302 14 V C 0.470 176.619 176.094 0.092 0.000 1.063 14 V CA -0.327 62.010 62.300 0.061 0.000 1.088 14 V CB 0.869 32.706 31.823 0.024 0.000 0.982 14 V HN 0.862 nan 8.190 nan 0.000 0.485 15 D N 2.401 122.850 120.400 0.081 0.000 2.478 15 D HA 0.038 4.678 4.640 -0.001 0.000 0.234 15 D C 0.388 176.726 176.300 0.064 0.000 1.154 15 D CA 0.061 54.116 54.000 0.093 0.000 0.874 15 D CB 0.275 41.117 40.800 0.070 0.000 1.198 15 D HN 0.185 nan 8.370 nan 0.000 0.455 16 I N 1.971 122.570 120.570 0.048 0.000 2.906 16 I HA -0.182 3.987 4.170 -0.001 0.000 0.302 16 I C 1.124 177.240 176.117 -0.003 0.000 1.220 16 I CA 1.008 62.286 61.300 -0.037 0.000 1.441 16 I CB -0.276 37.666 38.000 -0.097 0.000 1.336 16 I HN 0.167 nan 8.210 nan 0.000 0.565 17 K N 4.240 124.635 120.400 -0.009 0.000 2.280 17 K HA 0.435 4.755 4.320 -0.001 0.000 0.234 17 K C -0.682 175.863 176.600 -0.091 0.000 1.028 17 K CA -0.841 55.462 56.287 0.026 0.000 0.882 17 K CB 1.421 34.035 32.500 0.189 0.000 1.194 17 K HN 0.397 nan 8.250 nan 0.000 0.458 18 D N 1.443 121.779 120.400 -0.107 0.000 2.593 18 D HA 0.024 4.664 4.640 -0.001 0.000 0.251 18 D C 0.224 176.314 176.300 -0.350 0.000 1.140 18 D CA -0.246 53.647 54.000 -0.179 0.000 0.855 18 D CB 1.634 42.419 40.800 -0.024 0.000 1.267 18 D HN 0.610 nan 8.370 nan 0.000 0.532 19 Q N 2.962 122.362 119.800 -0.667 0.000 2.369 19 Q HA 0.131 4.471 4.340 -0.001 0.000 0.206 19 Q C 1.073 177.103 176.000 0.050 0.000 0.963 19 Q CA 0.695 56.115 55.803 -0.638 0.000 0.894 19 Q CB 0.041 28.311 28.738 -0.781 0.000 0.965 19 Q HN 0.583 nan 8.270 nan 0.000 0.475 20 G N 1.745 110.549 108.800 0.006 0.000 2.564 20 G HA2 -0.369 3.590 3.960 -0.001 0.000 0.273 20 G HA3 -0.369 3.590 3.960 -0.001 0.000 0.273 20 G C -0.403 174.490 174.900 -0.011 0.000 1.242 20 G CA 0.212 45.326 45.100 0.024 0.000 0.951 20 G HN 0.488 nan 8.290 nan 0.000 0.564 21 Q N -0.025 119.768 119.800 -0.012 0.000 3.179 21 Q HA 0.410 4.750 4.340 -0.001 0.000 0.328 21 Q C -0.001 175.999 176.000 0.000 0.000 1.336 21 Q CA 0.345 56.130 55.803 -0.029 0.000 0.939 21 Q CB -0.175 28.541 28.738 -0.037 0.000 1.658 21 Q HN 0.719 nan 8.270 nan 0.000 0.486 22 c N -1.227 117.393 118.600 0.033 0.000 2.871 22 c HA 0.512 5.082 4.570 -0.001 0.000 0.378 22 c C 0.777 174.923 174.090 0.093 0.000 1.052 22 c CA -0.579 55.795 56.329 0.075 0.000 1.250 22 c CB 1.007 43.591 42.510 0.124 0.000 1.689 22 c HN 0.667 nan 8.230 nan 0.000 0.506 23 G N 4.708 113.569 108.800 0.102 0.000 3.401 23 G HA2 0.419 4.379 3.960 -0.001 0.000 0.251 23 G HA3 0.419 4.379 3.960 -0.001 0.000 0.251 23 G C 0.459 175.478 174.900 0.198 0.000 0.960 23 G CA 0.567 45.743 45.100 0.128 0.000 1.900 23 G HN 1.212 nan 8.290 nan 0.000 0.645 27 A N 1.404 123.457 122.820 -1.278 0.000 1.897 27 A HA 0.084 4.403 4.320 -0.001 0.000 0.215 27 A C 1.762 178.924 177.584 -0.703 0.000 1.181 27 A CA 1.739 53.034 52.037 -1.237 0.000 0.620 27 A CB -1.260 16.777 19.000 -1.605 0.000 0.821 27 A HN 0.194 nan 8.150 nan 0.000 0.443 28 F N 0.034 119.623 119.950 -0.600 0.000 2.171 28 F HA -0.146 4.381 4.527 -0.001 0.000 0.300 28 F C 2.963 178.571 175.800 -0.320 0.000 1.090 28 F CA 1.541 59.282 58.000 -0.431 0.000 1.293 28 F CB -0.196 38.554 39.000 -0.416 0.000 1.013 28 F HN 0.272 nan 8.300 nan 0.000 0.486 29 S N -0.550 115.060 115.700 -0.151 0.000 2.355 29 S HA -0.171 4.299 4.470 -0.001 0.000 0.222 29 S C 2.150 176.675 174.600 -0.125 0.000 1.031 29 S CA 1.958 60.080 58.200 -0.130 0.000 0.993 29 S CB -0.583 62.529 63.200 -0.146 0.000 0.859 29 S HN 0.352 nan 8.310 nan 0.000 0.453 30 T N 3.502 117.903 114.554 -0.254 0.000 2.597 30 T HA -0.132 4.217 4.350 -0.001 0.000 0.267 30 T C 1.791 176.423 174.700 -0.112 0.000 1.053 30 T CA 1.770 63.652 62.100 -0.364 0.000 1.165 30 T CB -0.519 68.050 68.868 -0.498 0.000 0.863 30 T HN 0.299 nan 8.240 nan 0.000 0.427 31 I N 1.815 122.266 120.570 -0.198 0.000 2.127 31 I HA -0.184 3.986 4.170 -0.001 0.000 0.241 31 I C 3.005 179.075 176.117 -0.078 0.000 1.075 31 I CA 1.506 62.710 61.300 -0.160 0.000 1.334 31 I CB -1.747 36.064 38.000 -0.314 0.000 1.040 31 I HN 0.234 nan 8.210 nan 0.000 0.405 32 A N 0.837 123.613 122.820 -0.074 0.000 1.908 32 A HA -0.159 4.160 4.320 -0.001 0.000 0.218 32 A C 2.577 180.166 177.584 0.009 0.000 1.181 32 A CA 2.235 54.259 52.037 -0.021 0.000 0.627 32 A CB -0.802 18.197 19.000 -0.002 0.000 0.818 32 A HN 0.450 nan 8.150 nan 0.000 0.445 33 A N -0.612 122.242 122.820 0.056 0.000 1.877 33 A HA 0.011 4.331 4.320 -0.001 0.000 0.216 33 A C 2.245 179.865 177.584 0.060 0.000 1.186 33 A CA 1.798 53.890 52.037 0.092 0.000 0.620 33 A CB -0.973 18.183 19.000 0.260 0.000 0.822 33 A HN 0.407 nan 8.150 nan 0.000 0.443 34 V N 0.163 120.151 119.914 0.122 0.000 2.295 34 V HA -0.299 3.820 4.120 -0.001 0.000 0.246 34 V C 2.379 178.474 176.094 0.001 0.000 1.049 34 V CA 2.346 64.691 62.300 0.074 0.000 1.024 34 V CB -1.044 30.849 31.823 0.118 0.000 0.648 34 V HN 0.647 nan 8.190 nan 0.000 0.447 35 E N 0.367 120.560 120.200 -0.011 0.000 2.114 35 E HA -0.231 4.119 4.350 -0.001 0.000 0.199 35 E C 2.291 178.857 176.600 -0.056 0.000 1.008 35 E CA 1.501 57.884 56.400 -0.028 0.000 0.810 35 E CB -0.547 29.137 29.700 -0.026 0.000 0.739 35 E HN 0.668 nan 8.360 nan 0.000 0.456 36 G N 0.963 109.710 108.800 -0.088 0.000 2.404 36 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.215 36 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.215 36 G C 1.579 176.323 174.900 -0.260 0.000 1.174 36 G CA 0.525 45.514 45.100 -0.185 0.000 0.780 36 G HN 0.166 nan 8.290 nan 0.000 0.537 37 I N 1.213 121.653 120.570 -0.216 0.000 2.394 37 I HA -0.063 4.106 4.170 -0.001 0.000 0.251 37 I C 2.248 178.283 176.117 -0.137 0.000 1.136 37 I CA 1.128 62.298 61.300 -0.216 0.000 1.425 37 I CB -0.345 37.568 38.000 -0.146 0.000 1.079 37 I HN 0.197 nan 8.210 nan 0.000 0.425 38 N N 0.776 119.425 118.700 -0.085 0.000 2.043 38 N HA -0.303 4.437 4.740 -0.001 0.000 0.193 38 N C 1.955 177.437 175.510 -0.047 0.000 1.037 38 N CA 1.883 54.906 53.050 -0.044 0.000 0.851 38 N CB -0.230 38.248 38.487 -0.015 0.000 1.027 38 N HN 0.192 nan 8.380 nan 0.000 0.422 39 K N 0.663 121.025 120.400 -0.063 0.000 2.044 39 K HA -0.057 4.262 4.320 -0.001 0.000 0.210 39 K C 1.874 178.432 176.600 -0.069 0.000 1.049 39 K CA 1.463 57.719 56.287 -0.050 0.000 0.927 39 K CB -0.620 31.854 32.500 -0.043 0.000 0.713 39 K HN 0.358 nan 8.250 nan 0.000 0.443 40 I N 0.220 120.698 120.570 -0.152 0.000 2.163 40 I HA -0.276 3.893 4.170 -0.001 0.000 0.243 40 I C 2.289 178.352 176.117 -0.090 0.000 1.085 40 I CA 1.489 62.676 61.300 -0.188 0.000 1.347 40 I CB -0.324 37.411 38.000 -0.442 0.000 1.044 40 I HN 0.332 nan 8.210 nan 0.000 0.408 41 A N -0.151 122.631 122.820 -0.063 0.000 1.935 41 A HA -0.123 4.197 4.320 -0.001 0.000 0.214 41 A C 2.309 179.911 177.584 0.029 0.000 1.178 41 A CA 1.831 53.873 52.037 0.008 0.000 0.640 41 A CB -0.670 18.343 19.000 0.021 0.000 0.825 41 A HN 0.487 nan 8.150 nan 0.000 0.447 42 T N -6.011 108.552 114.554 0.014 0.000 2.990 42 T HA 0.421 4.770 4.350 -0.001 0.000 0.250 42 T C 1.443 176.157 174.700 0.023 0.000 1.041 42 T CA 1.163 63.279 62.100 0.027 0.000 1.010 42 T CB 0.409 69.294 68.868 0.028 0.000 1.003 42 T HN 1.653 nan 8.240 nan 0.000 0.499 43 G N 0.992 109.800 108.800 0.014 0.000 2.176 43 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.253 43 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.253 43 G C -0.301 174.610 174.900 0.018 0.000 0.979 43 G CA 0.145 45.255 45.100 0.018 0.000 0.641 43 G HN 0.730 nan 8.290 nan 0.000 0.530 44 D N -0.087 120.324 120.400 0.017 0.000 2.278 44 D HA 0.594 5.233 4.640 -0.001 0.000 0.245 44 D C -0.230 176.078 176.300 0.013 0.000 1.052 44 D CA -0.612 53.400 54.000 0.020 0.000 0.834 44 D CB 1.367 42.184 40.800 0.029 0.000 1.194 44 D HN 0.159 nan 8.370 nan 0.000 0.481 45 L N 5.013 126.245 121.223 0.014 0.000 2.260 45 L HA 0.511 4.850 4.340 -0.001 0.000 0.289 45 L C -1.004 175.870 176.870 0.007 0.000 1.057 45 L CA -0.091 54.755 54.840 0.010 0.000 0.811 45 L CB 0.357 42.426 42.059 0.016 0.000 1.184 45 L HN 0.379 nan 8.230 nan 0.000 0.429 46 I N 3.560 124.131 120.570 0.002 0.000 2.466 46 I HA 0.286 4.455 4.170 -0.001 0.000 0.289 46 I C -0.018 176.086 176.117 -0.021 0.000 1.026 46 I CA -0.613 60.682 61.300 -0.008 0.000 1.078 46 I CB 2.000 40.003 38.000 0.004 0.000 1.249 46 I HN 0.518 nan 8.210 nan 0.000 0.429 47 S N 6.782 122.462 115.700 -0.034 0.000 2.505 47 S HA 0.576 5.046 4.470 -0.001 0.000 0.276 47 S C -0.382 174.178 174.600 -0.067 0.000 1.274 47 S CA -0.320 57.852 58.200 -0.047 0.000 1.053 47 S CB 0.120 63.296 63.200 -0.040 0.000 0.919 47 S HN 0.405 nan 8.310 nan 0.000 0.490 48 L N 3.133 124.306 121.223 -0.084 0.000 2.298 48 L HA 0.568 4.908 4.340 -0.001 0.000 0.268 48 L C 0.393 177.173 176.870 -0.150 0.000 1.010 48 L CA -0.934 53.854 54.840 -0.086 0.000 0.812 48 L CB 1.632 43.657 42.059 -0.057 0.000 1.331 48 L HN 0.542 nan 8.230 nan 0.000 0.450 49 S N -0.428 115.190 115.700 -0.137 0.000 2.411 49 S HA 0.160 4.630 4.470 -0.001 0.000 0.294 49 S C 0.517 174.905 174.600 -0.354 0.000 1.115 49 S CA -0.493 57.584 58.200 -0.204 0.000 1.071 49 S CB 0.628 63.751 63.200 -0.129 0.000 0.967 49 S HN 0.605 nan 8.310 nan 0.000 0.488 50 E N 3.136 123.035 120.200 -0.501 0.000 2.107 50 E HA -0.090 4.259 4.350 -0.001 0.000 0.191 50 E C 1.884 178.196 176.600 -0.480 0.000 0.982 50 E CA 0.790 56.773 56.400 -0.696 0.000 0.809 50 E CB -0.115 28.786 29.700 -1.331 0.000 0.756 50 E HN 0.686 nan 8.360 nan 0.000 0.459 51 Q N 1.013 120.625 119.800 -0.313 0.000 2.096 51 Q HA -0.227 4.112 4.340 -0.001 0.000 0.204 51 Q C 1.928 177.539 176.000 -0.648 0.000 0.982 51 Q CA 1.896 57.504 55.803 -0.326 0.000 0.850 51 Q CB -0.135 28.448 28.738 -0.259 0.000 0.901 51 Q HN 0.390 nan 8.270 nan 0.000 0.422 52 E N -0.687 118.954 120.200 -0.931 0.000 2.085 52 E HA -0.207 4.142 4.350 -0.001 0.000 0.194 52 E C 1.810 178.078 176.600 -0.554 0.000 0.994 52 E CA 1.337 57.239 56.400 -0.830 0.000 0.801 52 E CB -0.160 29.267 29.700 -0.456 0.000 0.743 52 E HN 0.440 nan 8.360 nan 0.000 0.453 53 L N 0.023 120.950 121.223 -0.494 0.000 2.056 53 L HA -0.163 4.177 4.340 -0.001 0.000 0.207 53 L C 2.546 179.319 176.870 -0.161 0.000 1.078 53 L CA 0.680 55.265 54.840 -0.426 0.000 0.749 53 L CB -0.454 41.345 42.059 -0.434 0.000 0.901 53 L HN 0.110 nan 8.230 nan 0.000 0.433 54 V N 0.087 119.884 119.914 -0.195 0.000 2.255 54 V HA -0.315 3.804 4.120 -0.001 0.000 0.247 54 V C 2.066 178.161 176.094 0.001 0.000 1.051 54 V CA 2.150 64.463 62.300 0.023 0.000 1.018 54 V CB -0.498 31.313 31.823 -0.019 0.000 0.641 54 V HN 0.431 nan 8.190 nan 0.000 0.445 55 D N -1.137 119.202 120.400 -0.102 0.000 2.162 55 D HA -0.058 4.582 4.640 -0.001 0.000 0.203 55 D C 1.817 178.085 176.300 -0.054 0.000 0.967 55 D CA 1.438 55.413 54.000 -0.042 0.000 0.840 55 D CB -0.141 40.671 40.800 0.020 0.000 0.972 55 D HN 0.490 nan 8.370 nan 0.000 0.482 56 c N -0.675 117.814 118.600 -0.185 0.000 3.228 56 c HA 0.422 4.992 4.570 -0.001 0.000 0.290 56 c C 1.894 175.747 174.090 -0.395 0.000 1.301 56 c CA -0.217 55.995 56.329 -0.195 0.000 1.703 56 c CB 0.095 42.542 42.510 -0.105 0.000 2.141 56 c HN 0.319 nan 8.230 nan 0.000 0.656 57 G N 0.700 109.207 108.800 -0.489 0.000 3.707 57 G HA2 0.185 4.145 3.960 -0.001 0.000 0.286 57 G HA3 0.185 4.145 3.960 -0.001 0.000 0.286 57 G C 0.288 175.124 174.900 -0.106 0.000 1.112 57 G CA -0.286 44.606 45.100 -0.346 0.000 0.861 57 G HN 0.444 nan 8.290 nan 0.000 0.534 58 R N 1.071 121.528 120.500 -0.071 0.000 2.522 58 R HA 0.357 4.696 4.340 -0.001 0.000 0.284 58 R C 0.555 176.820 176.300 -0.059 0.000 1.032 58 R CA 0.651 56.709 56.100 -0.069 0.000 1.049 58 R CB 0.480 30.761 30.300 -0.032 0.000 0.956 58 R HN 0.377 nan 8.270 nan 0.000 0.422 59 T N -2.018 112.478 114.554 -0.098 0.000 2.742 59 T HA 0.089 4.438 4.350 -0.001 0.000 0.282 59 T C 0.996 175.652 174.700 -0.074 0.000 1.025 59 T CA -0.908 61.149 62.100 -0.072 0.000 1.020 59 T CB 1.461 70.279 68.868 -0.084 0.000 1.317 59 T HN 0.559 nan 8.240 nan 0.000 0.538 60 Q N -0.057 119.705 119.800 -0.064 0.000 2.135 60 Q HA -0.136 4.203 4.340 -0.001 0.000 0.204 60 Q C 1.448 177.408 176.000 -0.066 0.000 0.981 60 Q CA 1.905 57.672 55.803 -0.059 0.000 0.856 60 Q CB -0.101 28.602 28.738 -0.058 0.000 0.902 60 Q HN 0.584 nan 8.270 nan 0.000 0.425 61 N N -1.153 117.495 118.700 -0.086 0.000 2.415 61 N HA 0.022 4.761 4.740 -0.001 0.000 0.174 61 N C -0.324 175.177 175.510 -0.015 0.000 1.048 61 N CA 0.513 53.537 53.050 -0.043 0.000 0.895 61 N CB 0.755 39.140 38.487 -0.171 0.000 1.036 61 N HN -0.041 nan 8.380 nan 0.000 0.449 62 T N 1.611 116.069 114.554 -0.160 0.000 2.756 62 T HA 0.425 4.774 4.350 -0.001 0.000 0.290 62 T C 0.194 174.682 174.700 -0.353 0.000 0.985 62 T CA -0.439 61.403 62.100 -0.430 0.000 0.955 62 T CB 1.036 69.492 68.868 -0.686 0.000 0.930 62 T HN 0.020 nan 8.240 nan 0.000 0.451 63 R N 2.761 123.075 120.500 -0.309 0.000 2.681 63 R HA 0.454 4.794 4.340 -0.001 0.000 0.277 63 R C 1.359 177.671 176.300 0.020 0.000 1.563 63 R CA -0.571 55.464 56.100 -0.109 0.000 1.673 63 R CB 0.741 31.000 30.300 -0.068 0.000 1.258 63 R HN 0.896 nan 8.270 nan 0.000 0.650 64 G N 0.774 109.668 108.800 0.157 0.000 2.692 64 G HA2 -0.444 3.516 3.960 -0.001 0.000 0.339 64 G HA3 -0.444 3.516 3.960 -0.001 0.000 0.339 64 G C 0.987 176.117 174.900 0.382 0.000 1.226 64 G CA 0.856 46.155 45.100 0.332 0.000 0.979 64 G HN 0.535 nan 8.290 nan 0.000 0.549 65 c N 0.668 119.389 118.600 0.202 0.000 2.562 65 c HA 0.325 4.895 4.570 -0.001 0.000 0.266 65 c C 1.620 175.788 174.090 0.129 0.000 1.382 65 c CA 0.767 57.194 56.329 0.165 0.000 1.742 65 c CB -0.789 41.776 42.510 0.092 0.000 1.812 65 c HN 0.607 nan 8.230 nan 0.000 0.559 66 D N 0.324 120.784 120.400 0.101 0.000 2.587 66 D HA 0.377 5.016 4.640 -0.001 0.000 0.233 66 D C 0.876 177.182 176.300 0.010 0.000 1.213 66 D CA 0.879 54.905 54.000 0.043 0.000 0.827 66 D CB -0.353 40.455 40.800 0.014 0.000 1.006 66 D HN 0.493 nan 8.370 nan 0.000 0.490 67 G N -1.328 107.511 108.800 0.065 0.000 2.746 67 G HA2 0.352 4.311 3.960 -0.001 0.000 0.685 67 G HA3 0.352 4.311 3.960 -0.001 0.000 0.685 67 G C 0.193 174.835 174.900 -0.430 0.000 1.350 67 G CA -0.524 44.547 45.100 -0.048 0.000 0.837 67 G HN 0.728 nan 8.290 nan 0.000 0.564 68 G N -1.606 106.749 108.800 -0.741 0.000 2.348 68 G HA2 0.722 4.682 3.960 -0.001 0.000 0.296 68 G HA3 0.722 4.682 3.960 -0.001 0.000 0.296 68 G C -1.751 172.550 174.900 -0.998 0.000 1.258 68 G CA -0.202 44.202 45.100 -1.161 0.000 0.868 68 G HN 1.337 nan 8.290 nan 0.000 0.488 69 F N -0.052 119.581 119.950 -0.529 0.000 2.561 69 F HA 0.499 5.025 4.527 -0.001 0.000 0.313 69 F C 1.148 176.857 175.800 -0.152 0.000 1.126 69 F CA -0.760 57.105 58.000 -0.225 0.000 0.918 69 F CB 2.449 41.318 39.000 -0.218 0.000 1.199 69 F HN 0.310 nan 8.300 nan 0.000 0.444 70 M N 0.391 119.994 119.600 0.006 0.000 2.213 70 M HA -0.129 4.350 4.480 -0.001 0.000 0.263 70 M C 2.245 178.233 176.300 -0.519 0.000 1.062 70 M CA 1.997 57.130 55.300 -0.278 0.000 1.105 70 M CB -0.938 31.477 32.600 -0.308 0.000 1.385 70 M HN 0.762 nan 8.290 nan 0.000 0.417 71 T N -2.244 112.168 114.554 -0.236 0.000 2.788 71 T HA -0.159 4.190 4.350 -0.001 0.000 0.268 71 T C 1.513 176.047 174.700 -0.277 0.000 1.044 71 T CA 1.593 63.473 62.100 -0.367 0.000 1.139 71 T CB -0.557 68.235 68.868 -0.126 0.000 0.867 71 T HN 0.270 nan 8.240 nan 0.000 0.454 72 D N 1.615 121.939 120.400 -0.128 0.000 2.178 72 D HA 0.041 4.681 4.640 -0.001 0.000 0.202 72 D C 2.400 178.694 176.300 -0.009 0.000 0.974 72 D CA 1.226 55.186 54.000 -0.066 0.000 0.841 72 D CB -0.923 39.807 40.800 -0.116 0.000 0.953 72 D HN 0.587 nan 8.370 nan 0.000 0.478 73 G N 0.266 109.029 108.800 -0.062 0.000 2.421 73 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.216 73 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.216 73 G C 1.327 176.196 174.900 -0.052 0.000 1.171 73 G CA 0.307 45.387 45.100 -0.034 0.000 0.775 73 G HN 0.163 nan 8.290 nan 0.000 0.543 74 F N 0.923 120.835 119.950 -0.063 0.000 2.146 74 F HA 0.021 4.548 4.527 -0.000 0.000 0.298 74 F C 3.003 178.814 175.800 0.017 0.000 1.096 74 F CA 1.067 59.013 58.000 -0.089 0.000 1.275 74 F CB -0.813 37.993 39.000 -0.323 0.000 1.008 74 F HN 0.166 nan 8.300 nan 0.000 0.480 75 Q N -0.735 119.171 119.800 0.176 0.000 2.084 75 Q HA -0.230 4.109 4.340 -0.001 0.000 0.202 75 Q C 2.267 178.364 176.000 0.161 0.000 0.978 75 Q CA 1.869 57.791 55.803 0.198 0.000 0.844 75 Q CB -0.608 28.233 28.738 0.171 0.000 0.898 75 Q HN 0.470 nan 8.270 nan 0.000 0.426 76 F N 1.177 121.161 119.950 0.057 0.000 2.095 76 F HA -0.212 4.315 4.527 -0.000 0.000 0.298 76 F C 1.862 177.697 175.800 0.058 0.000 1.104 76 F CA 1.327 59.358 58.000 0.051 0.000 1.232 76 F CB -0.133 38.896 39.000 0.048 0.000 0.987 76 F HN -0.043 nan 8.300 nan 0.000 0.475 77 I N 0.035 120.651 120.570 0.076 0.000 2.315 77 I HA -0.295 3.875 4.170 -0.001 0.000 0.248 77 I C 2.341 178.413 176.117 -0.075 0.000 1.117 77 I CA 1.360 62.650 61.300 -0.016 0.000 1.404 77 I CB -0.501 37.589 38.000 0.150 0.000 1.071 77 I HN 0.184 nan 8.210 nan 0.000 0.419 78 I N 0.917 121.489 120.570 0.002 0.000 2.113 78 I HA -0.313 3.856 4.170 -0.001 0.000 0.238 78 I C 2.135 178.213 176.117 -0.065 0.000 1.070 78 I CA 1.903 63.199 61.300 -0.007 0.000 1.332 78 I CB -0.588 37.447 38.000 0.059 0.000 1.044 78 I HN 0.256 nan 8.210 nan 0.000 0.402 79 N N 0.552 119.202 118.700 -0.083 0.000 2.149 79 N HA -0.229 4.510 4.740 -0.001 0.000 0.188 79 N C 1.563 176.959 175.510 -0.189 0.000 1.019 79 N CA 1.269 54.255 53.050 -0.106 0.000 0.857 79 N CB -0.211 38.231 38.487 -0.075 0.000 0.997 79 N HN 0.286 nan 8.380 nan 0.000 0.426 80 N N 0.007 118.489 118.700 -0.364 0.000 2.409 80 N HA -0.023 4.716 4.740 -0.001 0.000 0.179 80 N C 0.818 176.206 175.510 -0.203 0.000 1.032 80 N CA 0.937 53.749 53.050 -0.396 0.000 0.898 80 N CB 0.097 38.106 38.487 -0.797 0.000 0.971 80 N HN 0.273 nan 8.380 nan 0.000 0.441 81 G N -1.855 106.854 108.800 -0.151 0.000 2.136 81 G HA2 0.006 3.965 3.960 -0.001 0.000 0.242 81 G HA3 0.006 3.965 3.960 -0.001 0.000 0.242 81 G C 0.397 175.259 174.900 -0.063 0.000 0.989 81 G CA 0.340 45.391 45.100 -0.083 0.000 0.682 81 G HN 0.901 nan 8.290 nan 0.000 0.522 82 G N -1.578 107.178 108.800 -0.074 0.000 2.369 82 G HA2 0.504 4.464 3.960 -0.001 0.000 0.295 82 G HA3 0.504 4.464 3.960 -0.001 0.000 0.295 82 G C -1.342 173.575 174.900 0.027 0.000 1.298 82 G CA 0.003 45.096 45.100 -0.012 0.000 0.940 82 G HN 1.556 nan 8.290 nan 0.000 0.536 83 I N -0.000 120.627 120.570 0.096 0.000 2.686 83 I HA 0.624 4.793 4.170 -0.001 0.000 0.295 83 I C -0.244 175.986 176.117 0.188 0.000 1.114 83 I CA -0.988 60.406 61.300 0.157 0.000 1.038 83 I CB 2.095 40.176 38.000 0.136 0.000 1.238 83 I HN 0.692 nan 8.210 nan 0.000 0.420 84 N N 2.447 121.280 118.700 0.221 0.000 2.347 84 N HA 0.317 5.056 4.740 -0.001 0.000 0.253 84 N C -0.588 174.991 175.510 0.115 0.000 1.274 84 N CA 0.093 53.295 53.050 0.253 0.000 0.941 84 N CB 0.893 39.556 38.487 0.294 0.000 1.200 84 N HN 0.716 nan 8.380 nan 0.000 0.514 85 T N -1.743 112.809 114.554 -0.004 0.000 2.849 85 T HA 0.160 4.509 4.350 -0.001 0.000 0.284 85 T C 1.153 175.829 174.700 -0.040 0.000 1.004 85 T CA -0.383 61.659 62.100 -0.097 0.000 1.021 85 T CB 1.038 69.741 68.868 -0.276 0.000 1.013 85 T HN 0.500 nan 8.240 nan 0.000 0.527 86 E N 1.109 121.273 120.200 -0.060 0.000 2.077 86 E HA -0.079 4.270 4.350 -0.001 0.000 0.193 86 E C 2.290 178.888 176.600 -0.004 0.000 0.989 86 E CA 1.777 58.153 56.400 -0.040 0.000 0.800 86 E CB -0.911 28.756 29.700 -0.056 0.000 0.746 86 E HN 0.809 nan 8.360 nan 0.000 0.452 87 A N 0.581 123.380 122.820 -0.035 0.000 1.902 87 A HA -0.203 4.116 4.320 -0.001 0.000 0.217 87 A C 1.959 179.536 177.584 -0.012 0.000 1.181 87 A CA 1.843 53.863 52.037 -0.027 0.000 0.623 87 A CB -0.648 18.317 19.000 -0.057 0.000 0.818 87 A HN 0.276 nan 8.150 nan 0.000 0.443 88 N N -2.145 116.540 118.700 -0.025 0.000 2.300 88 N HA -0.022 4.718 4.740 -0.001 0.000 0.179 88 N C -0.293 175.263 175.510 0.077 0.000 1.016 88 N CA 0.853 53.906 53.050 0.005 0.000 0.876 88 N CB -0.067 38.413 38.487 -0.012 0.000 0.979 88 N HN 0.464 nan 8.380 nan 0.000 0.432 89 Y N 2.083 122.371 120.300 -0.019 0.000 2.662 89 Y HA 0.374 4.923 4.550 -0.001 0.000 0.358 89 Y C -2.578 173.319 175.900 -0.006 0.000 1.041 89 Y CA -3.388 54.709 58.100 -0.005 0.000 1.184 89 Y CB 0.581 39.045 38.460 0.007 0.000 1.114 89 Y HN -0.040 nan 8.280 nan 0.000 0.650 90 P HA 0.048 nan 4.420 nan 0.000 0.274 90 P C -0.839 176.556 177.300 0.159 0.000 1.237 90 P CA -0.105 63.081 63.100 0.145 0.000 0.793 90 P CB 1.290 33.048 31.700 0.097 0.000 0.977 91 Y N 1.243 121.541 120.300 -0.002 0.000 2.335 91 Y HA 0.209 4.759 4.550 -0.001 0.000 0.331 91 Y C 1.521 177.437 175.900 0.027 0.000 1.094 91 Y CA 0.859 58.953 58.100 -0.011 0.000 1.253 91 Y CB 0.669 39.134 38.460 0.007 0.000 1.203 91 Y HN 0.451 nan 8.280 nan 0.000 0.508 92 T N 1.672 115.867 114.554 -0.599 0.000 2.975 92 T HA 0.362 4.711 4.350 -0.001 0.000 0.257 92 T C 1.048 175.410 174.700 -0.563 0.000 1.003 92 T CA 0.296 62.149 62.100 -0.411 0.000 0.932 92 T CB -0.223 68.524 68.868 -0.202 0.000 1.087 92 T HN 1.374 nan 8.240 nan 0.000 0.512 93 A N 0.820 122.949 122.820 -1.153 0.000 2.847 93 A HA -0.159 4.160 4.320 -0.001 0.000 0.263 93 A C 0.055 177.488 177.584 -0.253 0.000 1.391 93 A CA 1.458 53.108 52.037 -0.646 0.000 0.866 93 A CB -2.473 16.373 19.000 -0.257 0.000 1.057 93 A HN 0.830 nan 8.150 nan 0.000 0.673 94 E N -0.499 119.560 120.200 -0.236 0.000 2.343 94 E HA 0.527 4.876 4.350 -0.001 0.000 0.270 94 E C -0.701 175.856 176.600 -0.072 0.000 0.895 94 E CA -1.065 55.273 56.400 -0.104 0.000 0.767 94 E CB 1.102 30.754 29.700 -0.080 0.000 1.248 94 E HN 0.487 nan 8.360 nan 0.000 0.440 95 E N 1.060 121.246 120.200 -0.022 0.000 2.257 95 E HA 0.340 4.689 4.350 -0.001 0.000 0.278 95 E C -0.210 176.390 176.600 0.001 0.000 1.049 95 E CA -0.263 56.138 56.400 0.001 0.000 0.876 95 E CB 1.050 30.763 29.700 0.022 0.000 1.035 95 E HN 0.550 nan 8.360 nan 0.000 0.419 96 G N 2.199 111.007 108.800 0.012 0.000 2.788 96 G HA2 0.267 4.227 3.960 -0.001 0.000 0.293 96 G HA3 0.267 4.227 3.960 -0.001 0.000 0.293 96 G C -0.806 174.122 174.900 0.046 0.000 1.305 96 G CA -0.635 44.482 45.100 0.028 0.000 1.005 96 G HN 0.344 nan 8.290 nan 0.000 0.496 97 Q N -0.727 119.102 119.800 0.049 0.000 2.332 97 Q HA 0.284 4.623 4.340 -0.001 0.000 0.263 97 Q C 0.321 176.378 176.000 0.094 0.000 0.979 97 Q CA -0.205 55.631 55.803 0.055 0.000 0.885 97 Q CB 0.978 29.738 28.738 0.037 0.000 1.218 97 Q HN 0.581 nan 8.270 nan 0.000 0.405 98 c N 5.292 123.951 118.600 0.098 0.000 2.648 98 c HA 0.095 4.664 4.570 -0.001 0.000 0.406 98 c C 0.207 174.375 174.090 0.130 0.000 1.406 98 c CA -0.490 55.929 56.329 0.151 0.000 1.610 98 c CB -1.157 41.428 42.510 0.125 0.000 2.451 98 c HN 0.727 nan 8.230 nan 0.000 0.608 99 N N 5.011 123.799 118.700 0.148 0.000 2.448 99 N HA 0.100 4.840 4.740 -0.001 0.000 0.250 99 N C 0.801 176.321 175.510 0.016 0.000 1.136 99 N CA -0.028 53.005 53.050 -0.028 0.000 0.953 99 N CB 0.483 38.771 38.487 -0.331 0.000 1.251 99 N HN 0.763 nan 8.380 nan 0.000 0.502 100 L N 2.594 123.840 121.223 0.037 0.000 2.079 100 L HA -0.168 4.171 4.340 -0.001 0.000 0.210 100 L C 1.728 178.622 176.870 0.040 0.000 1.081 100 L CA 1.276 56.152 54.840 0.060 0.000 0.752 100 L CB -0.112 41.976 42.059 0.048 0.000 0.896 100 L HN 0.447 nan 8.230 nan 0.000 0.433 101 D N -0.423 119.977 120.400 -0.000 0.000 2.117 101 D HA -0.165 4.474 4.640 -0.001 0.000 0.197 101 D C 2.357 178.655 176.300 -0.002 0.000 0.987 101 D CA 1.279 55.275 54.000 -0.007 0.000 0.829 101 D CB -0.169 40.615 40.800 -0.028 0.000 0.961 101 D HN 0.308 nan 8.370 nan 0.000 0.460 102 L N 0.456 121.644 121.223 -0.059 0.000 2.109 102 L HA -0.115 4.225 4.340 -0.001 0.000 0.207 102 L C 2.628 179.586 176.870 0.145 0.000 1.086 102 L CA 0.713 55.523 54.840 -0.050 0.000 0.760 102 L CB -0.459 41.341 42.059 -0.432 0.000 0.910 102 L HN 0.017 nan 8.230 nan 0.000 0.437 103 Q N 0.073 119.992 119.800 0.197 0.000 2.234 103 Q HA -0.270 4.069 4.340 -0.001 0.000 0.206 103 Q C 1.994 178.092 176.000 0.162 0.000 0.980 103 Q CA 1.471 57.436 55.803 0.270 0.000 0.869 103 Q CB 0.165 29.075 28.738 0.286 0.000 0.912 103 Q HN 0.366 nan 8.270 nan 0.000 0.436 104 Q N 0.443 120.304 119.800 0.102 0.000 2.424 104 Q HA 0.085 4.425 4.340 -0.001 0.000 0.204 104 Q C -0.479 175.547 176.000 0.045 0.000 0.933 104 Q CA 0.447 56.283 55.803 0.055 0.000 0.929 104 Q CB 0.678 29.435 28.738 0.033 0.000 1.037 104 Q HN 0.333 nan 8.270 nan 0.000 0.511 105 E N 0.676 120.928 120.200 0.087 0.000 2.105 105 E HA 0.176 4.526 4.350 -0.001 0.000 0.285 105 E C -0.776 175.899 176.600 0.126 0.000 1.055 105 E CA -0.110 56.347 56.400 0.096 0.000 0.843 105 E CB 0.616 30.444 29.700 0.214 0.000 1.067 105 E HN -0.175 nan 8.360 nan 0.000 0.398 106 K N 2.620 123.006 120.400 -0.023 0.000 2.449 106 K HA 0.225 4.545 4.320 -0.001 0.000 0.257 106 K C -0.664 175.870 176.600 -0.110 0.000 0.989 106 K CA -0.177 56.111 56.287 0.002 0.000 0.916 106 K CB 0.676 33.159 32.500 -0.027 0.000 1.136 106 K HN 0.469 nan 8.250 nan 0.000 0.439 107 Y N 0.400 120.717 120.300 0.028 0.000 2.479 107 Y HA 0.191 4.741 4.550 -0.001 0.000 0.283 107 Y C 0.501 176.411 175.900 0.016 0.000 1.109 107 Y CA -0.176 57.937 58.100 0.022 0.000 1.239 107 Y CB 1.125 39.599 38.460 0.024 0.000 1.108 107 Y HN 0.147 nan 8.280 nan 0.000 0.548 108 V N 0.396 120.404 119.914 0.157 0.000 2.656 108 V HA 0.505 4.624 4.120 -0.001 0.000 0.307 108 V C -0.543 175.583 176.094 0.054 0.000 1.051 108 V CA -0.900 61.452 62.300 0.088 0.000 0.893 108 V CB 1.921 33.791 31.823 0.077 0.000 0.999 108 V HN 0.127 nan 8.190 nan 0.000 0.426 109 S N 4.486 120.202 115.700 0.027 0.000 2.632 109 S HA 0.913 5.383 4.470 -0.001 0.000 0.289 109 S C -0.836 173.755 174.600 -0.016 0.000 1.115 109 S CA -0.797 57.406 58.200 0.006 0.000 0.889 109 S CB 2.254 65.450 63.200 -0.008 0.000 1.116 109 S HN 0.899 nan 8.310 nan 0.000 0.486 110 I N -1.732 118.818 120.570 -0.033 0.000 2.934 110 I HA 0.608 4.778 4.170 -0.001 0.000 0.306 110 I C -0.538 175.491 176.117 -0.148 0.000 1.110 110 I CA -1.003 60.246 61.300 -0.086 0.000 1.019 110 I CB 1.988 39.956 38.000 -0.053 0.000 1.227 110 I HN 0.484 nan 8.210 nan 0.000 0.434 111 D N 0.959 121.178 120.400 -0.303 0.000 2.301 111 D HA 0.084 4.724 4.640 -0.001 0.000 0.206 111 D C 0.734 176.843 176.300 -0.319 0.000 0.979 111 D CA 1.154 54.879 54.000 -0.458 0.000 0.874 111 D CB 0.840 40.921 40.800 -1.199 0.000 0.968 111 D HN 0.737 nan 8.370 nan 0.000 0.510 112 T N -1.420 112.984 114.554 -0.249 0.000 2.658 112 T HA 0.397 4.747 4.350 -0.001 0.000 0.305 112 T C -2.082 172.567 174.700 -0.085 0.000 1.551 112 T CA -0.845 61.168 62.100 -0.145 0.000 0.985 112 T CB 0.750 69.526 68.868 -0.153 0.000 1.731 112 T HN 0.106 nan 8.240 nan 0.000 0.486 113 Y N -0.421 119.756 120.300 -0.205 0.000 2.625 113 Y HA 0.887 5.437 4.550 -0.000 0.000 0.338 113 Y C -1.172 174.528 175.900 -0.333 0.000 1.123 113 Y CA -0.950 56.937 58.100 -0.355 0.000 1.046 113 Y CB 1.419 39.627 38.460 -0.421 0.000 1.299 113 Y HN 0.698 nan 8.280 nan 0.000 0.464 114 E N 1.364 121.291 120.200 -0.457 0.000 2.317 114 E HA 0.355 4.704 4.350 -0.001 0.000 0.270 114 E C -1.448 174.876 176.600 -0.461 0.000 0.885 114 E CA -1.390 54.681 56.400 -0.548 0.000 0.760 114 E CB 1.732 31.080 29.700 -0.588 0.000 1.227 114 E HN 0.583 nan 8.360 nan 0.000 0.434 115 N N 1.039 119.620 118.700 -0.198 0.000 2.455 115 N HA 0.193 4.932 4.740 -0.001 0.000 0.280 115 N C -0.591 174.912 175.510 -0.011 0.000 1.055 115 N CA -0.308 52.716 53.050 -0.042 0.000 0.961 115 N CB 1.590 40.109 38.487 0.053 0.000 1.121 115 N HN 0.127 nan 8.380 nan 0.000 0.476 116 V N 3.700 123.663 119.914 0.080 0.000 2.572 116 V HA 0.110 4.229 4.120 -0.001 0.000 0.291 116 V C -1.767 174.404 176.094 0.129 0.000 1.039 116 V CA -1.175 61.216 62.300 0.152 0.000 1.055 116 V CB 0.236 32.160 31.823 0.168 0.000 0.969 116 V HN 0.527 nan 8.190 nan 0.000 0.482 117 P HA -0.026 nan 4.420 nan 0.000 0.260 117 P C -0.489 176.880 177.300 0.116 0.000 1.172 117 P CA 0.187 63.363 63.100 0.127 0.000 0.760 117 P CB -0.098 31.650 31.700 0.080 0.000 0.773 118 Y N 1.531 121.867 120.300 0.060 0.000 2.683 118 Y HA 0.011 4.560 4.550 -0.001 0.000 0.340 118 Y C 0.813 176.754 175.900 0.069 0.000 1.245 118 Y CA -0.758 57.378 58.100 0.060 0.000 1.485 118 Y CB -0.221 38.270 38.460 0.051 0.000 1.328 118 Y HN 0.337 nan 8.280 nan 0.000 0.603 119 N N 1.281 119.971 118.700 -0.016 0.000 2.725 119 N HA -0.272 4.467 4.740 -0.001 0.000 0.251 119 N C -1.473 173.980 175.510 -0.095 0.000 1.031 119 N CA 1.215 54.222 53.050 -0.073 0.000 0.720 119 N CB -1.449 36.957 38.487 -0.134 0.000 0.930 119 N HN 0.737 nan 8.380 nan 0.000 0.543 120 N N 0.156 118.851 118.700 -0.008 0.000 2.710 120 N HA 0.131 4.871 4.740 -0.001 0.000 0.244 120 N C 0.525 176.116 175.510 0.135 0.000 1.321 120 N CA -0.286 52.795 53.050 0.051 0.000 0.758 120 N CB 0.690 39.193 38.487 0.025 0.000 1.284 120 N HN 0.186 nan 8.380 nan 0.000 0.530 121 E N 0.953 121.269 120.200 0.193 0.000 2.160 121 E HA -0.189 4.161 4.350 -0.001 0.000 0.195 121 E C 1.240 178.026 176.600 0.311 0.000 0.991 121 E CA 0.864 57.447 56.400 0.305 0.000 0.810 121 E CB 0.168 30.091 29.700 0.372 0.000 0.742 121 E HN 0.652 nan 8.360 nan 0.000 0.466 122 W N 1.390 122.746 121.300 0.093 0.000 2.335 122 W HA -0.204 4.456 4.660 -0.002 0.000 0.311 122 W C 2.130 178.692 176.519 0.072 0.000 1.213 122 W CA 1.700 59.078 57.345 0.055 0.000 1.274 122 W CB -0.117 29.355 29.460 0.020 0.000 1.148 122 W HN 0.047 nan 8.180 nan 0.000 0.498 123 A N 0.644 123.489 122.820 0.042 0.000 1.969 123 A HA -0.187 4.132 4.320 -0.001 0.000 0.218 123 A C 1.899 179.455 177.584 -0.048 0.000 1.169 123 A CA 1.553 53.564 52.037 -0.044 0.000 0.635 123 A CB -1.040 18.006 19.000 0.077 0.000 0.810 123 A HN 0.341 nan 8.150 nan 0.000 0.445 124 L N -0.184 121.048 121.223 0.016 0.000 2.056 124 L HA -0.173 4.167 4.340 -0.001 0.000 0.207 124 L C 2.479 179.373 176.870 0.039 0.000 1.078 124 L CA 2.534 57.368 54.840 -0.010 0.000 0.749 124 L CB -0.760 41.233 42.059 -0.111 0.000 0.901 124 L HN 0.589 nan 8.230 nan 0.000 0.433 125 Q N -1.273 118.611 119.800 0.140 0.000 2.096 125 Q HA -0.218 4.121 4.340 -0.001 0.000 0.204 125 Q C 1.885 177.805 176.000 -0.132 0.000 0.982 125 Q CA 2.422 58.233 55.803 0.012 0.000 0.850 125 Q CB -0.087 28.449 28.738 -0.338 0.000 0.901 125 Q HN 0.588 nan 8.270 nan 0.000 0.422 126 T N 0.643 114.991 114.554 -0.342 0.000 2.684 126 T HA -0.172 4.178 4.350 -0.001 0.000 0.267 126 T C 1.783 176.426 174.700 -0.096 0.000 1.036 126 T CA 1.433 63.357 62.100 -0.293 0.000 1.148 126 T CB -0.420 68.215 68.868 -0.388 0.000 0.863 126 T HN 0.477 nan 8.240 nan 0.000 0.436 127 A N 0.916 123.679 122.820 -0.095 0.000 1.902 127 A HA -0.036 4.283 4.320 -0.001 0.000 0.217 127 A C 2.591 180.161 177.584 -0.023 0.000 1.181 127 A CA 1.357 53.295 52.037 -0.165 0.000 0.623 127 A CB -0.979 17.898 19.000 -0.204 0.000 0.818 127 A HN 0.361 nan 8.150 nan 0.000 0.443 128 V N -0.085 119.905 119.914 0.127 0.000 2.515 128 V HA -0.209 3.910 4.120 -0.001 0.000 0.250 128 V C 2.967 179.344 176.094 0.470 0.000 1.058 128 V CA 1.646 64.143 62.300 0.328 0.000 1.064 128 V CB -1.175 30.942 31.823 0.490 0.000 0.675 128 V HN 0.602 nan 8.190 nan 0.000 0.461 129 A N -1.211 121.842 122.820 0.388 0.000 2.076 129 A HA -0.255 4.065 4.320 -0.001 0.000 0.220 129 A C 2.101 179.933 177.584 0.413 0.000 1.160 129 A CA 2.017 54.238 52.037 0.307 0.000 0.653 129 A CB -0.557 18.573 19.000 0.215 0.000 0.801 129 A HN 0.676 nan 8.150 nan 0.000 0.455 130 Y N -0.092 120.354 120.300 0.244 0.000 2.503 130 Y HA 0.227 4.777 4.550 -0.000 0.000 0.277 130 Y C 0.665 176.557 175.900 -0.012 0.000 1.102 130 Y CA 0.920 59.121 58.100 0.168 0.000 1.261 130 Y CB 0.350 38.781 38.460 -0.048 0.000 1.096 130 Y HN 0.604 nan 8.280 nan 0.000 0.546 131 Q N -1.278 118.378 119.800 -0.240 0.000 2.776 131 Q HA 0.378 4.717 4.340 -0.001 0.000 0.289 131 Q C -3.178 172.503 176.000 -0.531 0.000 0.912 131 Q CA -2.367 52.890 55.803 -0.910 0.000 0.789 131 Q CB 1.904 30.255 28.738 -0.645 0.000 1.498 131 Q HN -0.201 nan 8.270 nan 0.000 0.408 132 P HA 0.100 nan 4.420 nan 0.000 0.267 132 P C -0.983 176.291 177.300 -0.043 0.000 1.200 132 P CA -0.061 62.941 63.100 -0.163 0.000 0.772 132 P CB 0.603 32.220 31.700 -0.137 0.000 0.855 133 V N 2.652 122.598 119.914 0.055 0.000 2.588 133 V HA 0.228 4.348 4.120 -0.001 0.000 0.304 133 V C 0.050 176.205 176.094 0.102 0.000 1.042 133 V CA -0.522 61.843 62.300 0.107 0.000 0.877 133 V CB 1.994 33.872 31.823 0.092 0.000 0.996 133 V HN 0.411 nan 8.190 nan 0.000 0.425 134 S N 3.684 119.484 115.700 0.167 0.000 2.531 134 S HA 0.564 5.034 4.470 -0.001 0.000 0.279 134 S C -0.091 174.550 174.600 0.068 0.000 1.305 134 S CA -0.387 57.887 58.200 0.123 0.000 1.058 134 S CB 1.010 64.337 63.200 0.211 0.000 0.899 134 S HN 0.904 nan 8.310 nan 0.000 0.493 135 V N -0.053 119.859 119.914 -0.003 0.000 3.130 135 V HA 1.036 5.155 4.120 -0.001 0.000 0.310 135 V C -0.532 175.525 176.094 -0.062 0.000 1.158 135 V CA -1.290 60.992 62.300 -0.029 0.000 1.029 135 V CB 1.576 33.354 31.823 -0.076 0.000 1.057 135 V HN 0.887 nan 8.190 nan 0.000 0.436 136 A N 2.708 125.498 122.820 -0.050 0.000 2.374 136 A HA 1.038 5.357 4.320 -0.001 0.000 0.317 136 A C -0.931 176.623 177.584 -0.049 0.000 1.094 136 A CA -0.610 51.380 52.037 -0.079 0.000 0.765 136 A CB 1.470 20.424 19.000 -0.075 0.000 1.268 136 A HN 2.042 nan 8.150 nan 0.000 0.438 137 L N -1.642 119.539 121.223 -0.069 0.000 2.502 137 L HA 0.714 5.054 4.340 -0.001 0.000 0.253 137 L C -0.322 176.477 176.870 -0.119 0.000 1.070 137 L CA -0.810 53.996 54.840 -0.055 0.000 0.871 137 L CB 0.965 43.014 42.059 -0.015 0.000 1.487 137 L HN 0.519 nan 8.230 nan 0.000 0.408 138 E N 0.736 120.866 120.200 -0.116 0.000 1.996 138 E HA 0.562 4.912 4.350 -0.001 0.000 0.280 138 E C -0.288 176.076 176.600 -0.394 0.000 1.092 138 E CA 0.274 56.589 56.400 -0.141 0.000 0.862 138 E CB 1.349 31.041 29.700 -0.012 0.000 1.066 138 E HN 0.828 nan 8.360 nan 0.000 0.396 139 A N 3.530 126.050 122.820 -0.499 0.000 2.538 139 A HA 0.376 4.696 4.320 -0.001 0.000 0.269 139 A C 1.335 178.758 177.584 -0.269 0.000 1.231 139 A CA 0.495 51.980 52.037 -0.920 0.000 0.948 139 A CB 0.449 18.800 19.000 -1.082 0.000 1.110 139 A HN 0.506 nan 8.150 nan 0.000 0.529 140 A N -0.065 122.688 122.820 -0.111 0.000 2.123 140 A HA 0.456 4.775 4.320 -0.001 0.000 0.214 140 A C 1.449 179.083 177.584 0.083 0.000 1.152 140 A CA 0.760 52.791 52.037 -0.010 0.000 0.728 140 A CB -0.515 18.482 19.000 -0.005 0.000 0.814 140 A HN 0.711 nan 8.150 nan 0.000 0.464 141 G N -2.410 106.481 108.800 0.152 0.000 2.527 141 G HA2 0.254 4.213 3.960 -0.001 0.000 0.248 141 G HA3 0.254 4.213 3.960 -0.001 0.000 0.248 141 G C 0.498 175.605 174.900 0.346 0.000 1.231 141 G CA -0.070 45.184 45.100 0.258 0.000 0.838 141 G HN 0.307 nan 8.290 nan 0.000 0.570 142 Y N 1.683 122.131 120.300 0.245 0.000 2.102 142 Y HA -0.293 4.256 4.550 -0.001 0.000 0.280 142 Y C 2.646 178.795 175.900 0.416 0.000 1.178 142 Y CA 2.614 60.895 58.100 0.301 0.000 1.146 142 Y CB 0.082 38.646 38.460 0.173 0.000 0.968 142 Y HN 0.543 nan 8.280 nan 0.000 0.504 143 N N -0.538 118.511 118.700 0.583 0.000 2.142 143 N HA -0.209 4.531 4.740 -0.001 0.000 0.186 143 N C 1.847 177.659 175.510 0.502 0.000 1.023 143 N CA 1.558 54.963 53.050 0.590 0.000 0.852 143 N CB -0.850 38.024 38.487 0.646 0.000 0.998 143 N HN 0.394 nan 8.380 nan 0.000 0.424 144 F N 2.708 122.809 119.950 0.251 0.000 2.102 144 F HA -0.135 4.391 4.527 -0.001 0.000 0.298 144 F C 2.518 178.485 175.800 0.279 0.000 1.105 144 F CA 1.415 59.344 58.000 -0.118 0.000 1.239 144 F CB -0.166 38.784 39.000 -0.083 0.000 0.991 144 F HN 0.011 nan 8.300 nan 0.000 0.474 145 Q N -1.003 119.115 119.800 0.531 0.000 2.124 145 Q HA -0.217 4.122 4.340 -0.001 0.000 0.202 145 Q C 1.556 177.669 176.000 0.188 0.000 0.977 145 Q CA 1.802 57.815 55.803 0.349 0.000 0.850 145 Q CB -0.591 28.134 28.738 -0.022 0.000 0.901 145 Q HN 0.594 nan 8.270 nan 0.000 0.429 146 H N -1.622 117.497 119.070 0.081 0.000 2.551 146 H HA 0.064 4.620 4.556 -0.001 0.000 0.271 146 H C -0.441 174.880 175.328 -0.012 0.000 0.984 146 H CA -0.435 55.591 56.048 -0.037 0.000 1.164 146 H CB -0.156 29.444 29.762 -0.270 0.000 1.437 146 H HN 0.167 nan 8.280 nan 0.000 0.550 147 Y N 1.906 122.182 120.300 -0.040 0.000 2.805 147 Y HA -0.103 4.447 4.550 -0.001 0.000 0.331 147 Y C 1.170 176.787 175.900 -0.472 0.000 1.241 147 Y CA 0.557 58.503 58.100 -0.257 0.000 1.546 147 Y CB 0.691 38.842 38.460 -0.515 0.000 1.248 147 Y HN 0.201 nan 8.280 nan 0.000 0.559 148 S N 1.554 116.657 115.700 -0.995 0.000 2.691 148 S HA 0.275 4.744 4.470 -0.001 0.000 0.258 148 S C 0.044 174.074 174.600 -0.949 0.000 1.078 148 S CA 0.210 57.899 58.200 -0.852 0.000 1.000 148 S CB -0.189 62.766 63.200 -0.408 0.000 0.942 148 S HN 0.876 nan 8.310 nan 0.000 0.521 149 S N -0.409 114.691 115.700 -1.000 0.000 2.547 149 S HA 0.769 5.239 4.470 -0.001 0.000 0.270 149 S C 0.076 174.472 174.600 -0.340 0.000 1.150 149 S CA -0.112 57.736 58.200 -0.587 0.000 0.850 149 S CB 1.071 64.094 63.200 -0.296 0.000 1.118 149 S HN 1.931 nan 8.310 nan 0.000 0.461 150 G N 0.935 109.679 108.800 -0.095 0.000 2.548 150 G HA2 0.010 3.969 3.960 -0.001 0.000 0.208 150 G HA3 0.010 3.969 3.960 -0.001 0.000 0.208 150 G C -1.119 173.890 174.900 0.182 0.000 1.308 150 G CA -0.453 44.671 45.100 0.040 0.000 0.924 150 G HN 1.269 nan 8.290 nan 0.000 0.540 151 I N 0.523 121.177 120.570 0.141 0.000 2.312 151 I HA 0.398 4.567 4.170 -0.001 0.000 0.290 151 I C 0.132 176.382 176.117 0.220 0.000 1.008 151 I CA -0.500 60.889 61.300 0.148 0.000 1.226 151 I CB 1.254 39.310 38.000 0.094 0.000 1.371 151 I HN 0.457 nan 8.210 nan 0.000 0.468 152 F N 6.165 126.140 119.950 0.041 0.000 2.506 152 F HA 0.125 4.651 4.527 -0.001 0.000 0.371 152 F C 1.320 177.164 175.800 0.073 0.000 1.078 152 F CA 0.019 58.026 58.000 0.013 0.000 1.195 152 F CB 0.792 39.635 39.000 -0.261 0.000 1.099 152 F HN 0.550 nan 8.300 nan 0.000 0.548 153 T N 2.300 116.560 114.554 -0.489 0.000 3.145 153 T HA 0.577 4.926 4.350 -0.001 0.000 0.281 153 T C 0.577 174.992 174.700 -0.475 0.000 1.003 153 T CA 0.017 61.929 62.100 -0.312 0.000 0.901 153 T CB -0.613 68.176 68.868 -0.133 0.000 1.112 153 T HN 1.275 nan 8.240 nan 0.000 0.535 154 G N 2.575 110.681 108.800 -1.157 0.000 2.610 154 G HA2 0.050 4.009 3.960 -0.001 0.000 0.304 154 G HA3 0.050 4.009 3.960 -0.001 0.000 0.304 154 G C -2.863 171.814 174.900 -0.372 0.000 1.309 154 G CA -0.667 44.043 45.100 -0.651 0.000 0.906 154 G HN 0.456 nan 8.290 nan 0.000 0.521 155 P HA 0.552 nan 4.420 nan 0.000 0.275 155 P C 0.185 177.637 177.300 0.253 0.000 1.228 155 P CA 0.500 63.652 63.100 0.086 0.000 0.786 155 P CB 0.843 32.608 31.700 0.109 0.000 0.927 156 c N -0.628 118.114 118.600 0.237 0.000 3.239 156 c HA 0.820 5.390 4.570 -0.001 0.000 0.329 156 c C 0.684 174.884 174.090 0.183 0.000 1.252 156 c CA -0.585 55.918 56.329 0.290 0.000 1.323 156 c CB 1.423 44.207 42.510 0.456 0.000 1.663 156 c HN 0.698 nan 8.230 nan 0.000 0.487 157 G N 0.556 109.444 108.800 0.146 0.000 2.525 157 G HA2 0.501 4.461 3.960 -0.001 0.000 0.276 157 G HA3 0.501 4.461 3.960 -0.001 0.000 0.276 157 G C 0.711 175.671 174.900 0.100 0.000 1.388 157 G CA 0.516 45.679 45.100 0.104 0.000 1.050 157 G HN 1.735 nan 8.290 nan 0.000 0.520 158 T N -3.843 110.758 114.554 0.079 0.000 3.111 158 T HA 0.561 4.910 4.350 -0.001 0.000 0.284 158 T C 0.736 175.470 174.700 0.058 0.000 0.983 158 T CA 0.607 62.754 62.100 0.077 0.000 0.900 158 T CB 0.169 69.087 68.868 0.085 0.000 1.132 158 T HN 0.882 nan 8.240 nan 0.000 0.531 159 A N 2.059 124.906 122.820 0.044 0.000 2.454 159 A HA 0.552 4.871 4.320 -0.001 0.000 0.260 159 A C 0.827 178.418 177.584 0.012 0.000 1.106 159 A CA -0.424 51.631 52.037 0.030 0.000 0.780 159 A CB -0.107 18.908 19.000 0.025 0.000 1.044 159 A HN 1.061 nan 8.150 nan 0.000 0.498 160 V N 1.397 121.317 119.914 0.011 0.000 1.973 160 V HA 0.159 4.279 4.120 -0.001 0.000 0.255 160 V C 0.291 176.360 176.094 -0.043 0.000 1.605 160 V CA 0.410 62.703 62.300 -0.012 0.000 1.542 160 V CB -1.134 30.691 31.823 0.005 0.000 1.504 160 V HN 0.846 nan 8.190 nan 0.000 0.505 161 D N 0.193 120.570 120.400 -0.039 0.000 2.340 161 D HA 0.073 4.712 4.640 -0.001 0.000 0.220 161 D C 0.497 176.799 176.300 0.005 0.000 1.039 161 D CA 0.434 54.415 54.000 -0.033 0.000 0.866 161 D CB -0.145 40.643 40.800 -0.019 0.000 0.913 161 D HN 0.741 nan 8.370 nan 0.000 0.523 162 H N -0.469 118.508 119.070 -0.154 0.000 3.042 162 H HA 0.605 5.161 4.556 -0.001 0.000 0.345 162 H C -1.470 173.741 175.328 -0.194 0.000 1.052 162 H CA -0.731 55.212 56.048 -0.175 0.000 1.311 162 H CB 1.473 31.103 29.762 -0.219 0.000 1.810 162 H HN 0.059 nan 8.280 nan 0.000 0.505 163 A N 4.094 126.556 122.820 -0.597 0.000 2.331 163 A HA 0.661 4.981 4.320 -0.001 0.000 0.283 163 A C -0.234 176.995 177.584 -0.591 0.000 1.142 163 A CA 0.271 52.038 52.037 -0.449 0.000 0.812 163 A CB 0.108 18.939 19.000 -0.282 0.000 1.074 163 A HN 0.877 nan 8.150 nan 0.000 0.497 164 V N -0.619 119.104 119.914 -0.317 0.000 3.103 164 V HA 0.913 5.032 4.120 -0.001 0.000 0.311 164 V C -0.391 175.641 176.094 -0.104 0.000 1.322 164 V CA -0.664 61.498 62.300 -0.230 0.000 1.063 164 V CB 1.493 33.227 31.823 -0.148 0.000 1.090 164 V HN 0.790 nan 8.190 nan 0.000 0.462 165 T N 1.708 116.240 114.554 -0.037 0.000 2.841 165 T HA 0.645 4.994 4.350 -0.001 0.000 0.285 165 T C -0.362 174.391 174.700 0.088 0.000 0.991 165 T CA -0.117 61.998 62.100 0.026 0.000 0.966 165 T CB 1.126 70.017 68.868 0.039 0.000 0.962 165 T HN 0.674 nan 8.240 nan 0.000 0.438 166 I N 3.499 124.118 120.570 0.082 0.000 2.452 166 I HA 0.137 4.307 4.170 -0.001 0.000 0.287 166 I C 1.263 177.515 176.117 0.224 0.000 1.079 166 I CA -0.209 61.181 61.300 0.149 0.000 1.387 166 I CB 1.017 39.048 38.000 0.052 0.000 1.404 166 I HN 0.544 nan 8.210 nan 0.000 0.522 167 V N 2.512 122.601 119.914 0.291 0.000 3.380 167 V HA 0.697 4.817 4.120 -0.001 0.000 0.307 167 V C 0.506 176.784 176.094 0.307 0.000 1.434 167 V CA 0.272 62.779 62.300 0.343 0.000 1.075 167 V CB -0.283 31.717 31.823 0.295 0.000 0.954 167 V HN 0.932 nan 8.190 nan 0.000 0.444 168 G N 0.040 109.003 108.800 0.271 0.000 2.317 168 G HA2 0.524 4.483 3.960 -0.001 0.000 0.293 168 G HA3 0.524 4.483 3.960 -0.001 0.000 0.293 168 G C -1.629 173.427 174.900 0.260 0.000 1.287 168 G CA -0.036 45.096 45.100 0.054 0.000 0.850 168 G HN 1.194 nan 8.290 nan 0.000 0.515 169 Y N -2.296 117.960 120.300 -0.074 0.000 2.677 169 Y HA 0.869 5.418 4.550 -0.001 0.000 0.334 169 Y C 0.097 175.777 175.900 -0.367 0.000 1.196 169 Y CA -0.585 57.397 58.100 -0.196 0.000 1.059 169 Y CB 1.144 39.444 38.460 -0.268 0.000 1.315 169 Y HN 1.919 nan 8.280 nan 0.000 0.455 170 G N -0.133 108.308 108.800 -0.598 0.000 2.490 170 G HA2 0.559 4.518 3.960 -0.001 0.000 0.308 170 G HA3 0.559 4.518 3.960 -0.001 0.000 0.308 170 G C -1.875 172.591 174.900 -0.724 0.000 1.286 170 G CA -0.721 44.114 45.100 -0.441 0.000 0.825 170 G HN 0.761 nan 8.290 nan 0.000 0.479 171 T N 0.830 115.244 114.554 -0.234 0.000 2.893 171 T HA 0.722 5.072 4.350 -0.001 0.000 0.293 171 T C -1.443 173.351 174.700 0.157 0.000 1.027 171 T CA -0.550 61.529 62.100 -0.035 0.000 0.988 171 T CB 2.170 71.019 68.868 -0.031 0.000 1.043 171 T HN 0.392 nan 8.240 nan 0.000 0.461 172 E N 0.853 121.186 120.200 0.221 0.000 2.291 172 E HA 0.474 4.824 4.350 -0.001 0.000 0.276 172 E C 0.496 177.149 176.600 0.088 0.000 0.896 172 E CA -0.325 56.165 56.400 0.149 0.000 0.774 172 E CB 1.704 31.503 29.700 0.165 0.000 1.227 172 E HN 1.003 nan 8.360 nan 0.000 0.413 173 G N 2.097 110.923 108.800 0.044 0.000 2.283 173 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.280 173 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.280 173 G C 0.937 175.854 174.900 0.028 0.000 1.029 173 G CA 1.032 46.149 45.100 0.028 0.000 0.840 173 G HN 1.245 nan 8.290 nan 0.000 0.505 174 G N -1.801 107.016 108.800 0.028 0.000 2.184 174 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.264 174 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.264 174 G C 0.273 175.189 174.900 0.026 0.000 0.975 174 G CA 0.549 45.660 45.100 0.020 0.000 0.642 174 G HN 1.260 nan 8.290 nan 0.000 0.536 175 I N 1.943 122.546 120.570 0.054 0.000 2.312 175 I HA 0.342 4.511 4.170 -0.001 0.000 0.290 175 I C -0.284 175.890 176.117 0.095 0.000 1.008 175 I CA -1.473 59.868 61.300 0.069 0.000 1.226 175 I CB 0.974 39.026 38.000 0.087 0.000 1.371 175 I HN -0.053 nan 8.210 nan 0.000 0.468 176 D N 7.045 127.449 120.400 0.008 0.000 2.382 176 D HA 0.334 4.973 4.640 -0.001 0.000 0.245 176 D C -0.386 175.883 176.300 -0.053 0.000 1.120 176 D CA 0.551 54.485 54.000 -0.111 0.000 0.890 176 D CB 0.947 41.626 40.800 -0.201 0.000 1.201 176 D HN 0.482 nan 8.370 nan 0.000 0.433 177 Y N -1.920 118.306 120.300 -0.124 0.000 2.588 177 Y HA 0.644 5.194 4.550 -0.001 0.000 0.343 177 Y C -1.425 174.391 175.900 -0.141 0.000 1.065 177 Y CA -1.668 56.382 58.100 -0.083 0.000 1.038 177 Y CB 0.629 39.126 38.460 0.062 0.000 1.297 177 Y HN 0.280 nan 8.280 nan 0.000 0.467 178 W N 2.278 123.787 121.300 0.348 0.000 2.449 178 W HA 0.724 5.383 4.660 -0.001 0.000 0.331 178 W C -0.870 175.896 176.519 0.412 0.000 1.119 178 W CA -0.830 56.701 57.345 0.311 0.000 1.240 178 W CB 1.481 31.076 29.460 0.224 0.000 1.251 178 W HN 0.356 nan 8.180 nan 0.000 0.576 179 I N 3.119 124.055 120.570 0.610 0.000 2.315 179 I HA 0.277 4.446 4.170 -0.001 0.000 0.291 179 I C -0.436 175.914 176.117 0.388 0.000 1.006 179 I CA -0.834 60.728 61.300 0.438 0.000 1.265 179 I CB 0.684 38.869 38.000 0.309 0.000 1.387 179 I HN -0.019 nan 8.210 nan 0.000 0.475 180 V N 6.989 127.121 119.914 0.364 0.000 2.448 180 V HA 0.269 4.388 4.120 -0.001 0.000 0.295 180 V C 0.033 176.342 176.094 0.357 0.000 1.025 180 V CA -0.783 61.697 62.300 0.301 0.000 0.859 180 V CB 1.979 33.943 31.823 0.235 0.000 0.988 180 V HN 0.624 nan 8.190 nan 0.000 0.431 181 K N 4.598 125.159 120.400 0.269 0.000 2.262 181 K HA 0.323 4.642 4.320 -0.001 0.000 0.282 181 K C -0.231 176.310 176.600 -0.098 0.000 1.066 181 K CA -0.348 55.974 56.287 0.057 0.000 0.901 181 K CB 0.488 33.068 32.500 0.132 0.000 1.089 181 K HN 0.675 nan 8.250 nan 0.000 0.476 182 N N 0.896 119.483 118.700 -0.189 0.000 2.476 182 N HA 0.186 4.925 4.740 -0.001 0.000 0.276 182 N C -0.650 174.639 175.510 -0.369 0.000 1.204 182 N CA -0.499 52.338 53.050 -0.355 0.000 0.974 182 N CB 1.528 39.651 38.487 -0.608 0.000 1.204 182 N HN 0.531 nan 8.380 nan 0.000 0.543 183 S N 0.095 115.497 115.700 -0.497 0.000 2.525 183 S HA 0.259 4.728 4.470 -0.001 0.000 0.242 183 S C -0.285 174.151 174.600 -0.273 0.000 1.164 183 S CA -0.683 57.249 58.200 -0.447 0.000 1.154 183 S CB -0.490 62.284 63.200 -0.710 0.000 0.875 183 S HN 0.526 nan 8.310 nan 0.000 0.482 184 W N 2.303 123.418 121.300 -0.310 0.000 3.067 184 W HA 0.572 5.232 4.660 -0.000 0.000 0.417 184 W C 1.201 177.647 176.519 -0.121 0.000 1.029 184 W CA -0.595 56.587 57.345 -0.273 0.000 1.992 184 W CB -0.705 28.498 29.460 -0.427 0.000 1.122 184 W HN 0.717 nan 8.180 nan 0.000 0.681 185 G N 0.841 109.682 108.800 0.068 0.000 2.796 185 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.226 185 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.226 185 G C 0.884 175.850 174.900 0.110 0.000 1.381 185 G CA 0.284 45.420 45.100 0.061 0.000 0.867 185 G HN 0.207 nan 8.290 nan 0.000 0.552 186 T N -3.262 111.342 114.554 0.083 0.000 3.113 186 T HA 0.141 4.491 4.350 -0.001 0.000 0.256 186 T C 2.279 177.039 174.700 0.099 0.000 1.131 186 T CA 2.130 64.281 62.100 0.086 0.000 1.074 186 T CB -0.263 68.643 68.868 0.064 0.000 0.944 186 T HN 1.816 nan 8.240 nan 0.000 0.516 187 T N -3.101 111.522 114.554 0.116 0.000 3.081 187 T HA 0.110 4.460 4.350 -0.001 0.000 0.255 187 T C 0.244 175.023 174.700 0.131 0.000 1.113 187 T CA -0.748 61.405 62.100 0.089 0.000 1.082 187 T CB -0.505 68.400 68.868 0.061 0.000 0.939 187 T HN 0.584 nan 8.240 nan 0.000 0.506 188 W N 2.275 123.595 121.300 0.034 0.000 2.316 188 W HA 0.504 5.163 4.660 -0.001 0.000 0.321 188 W C 0.954 177.516 176.519 0.072 0.000 1.203 188 W CA 0.806 58.194 57.345 0.072 0.000 1.214 188 W CB 0.574 30.158 29.460 0.207 0.000 1.169 188 W HN 0.653 nan 8.180 nan 0.000 0.561 189 G N 3.747 111.989 108.800 -0.930 0.000 2.566 189 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.280 189 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.280 189 G C -0.355 174.306 174.900 -0.400 0.000 1.225 189 G CA 0.198 44.737 45.100 -0.935 0.000 0.966 189 G HN 0.688 nan 8.290 nan 0.000 0.560 190 E N 2.129 122.230 120.200 -0.165 0.000 1.964 190 E HA 0.381 4.731 4.350 -0.001 0.000 0.264 190 E C 0.099 176.759 176.600 0.099 0.000 1.120 190 E CA 0.218 56.595 56.400 -0.039 0.000 1.061 190 E CB -0.190 29.524 29.700 0.023 0.000 1.190 190 E HN 0.518 nan 8.360 nan 0.000 0.459 191 E N 0.833 121.063 120.200 0.051 0.000 2.328 191 E HA -0.317 4.033 4.350 -0.001 0.000 0.233 191 E C 0.789 177.472 176.600 0.138 0.000 1.219 191 E CA 0.341 56.805 56.400 0.107 0.000 0.717 191 E CB -1.306 28.469 29.700 0.125 0.000 1.210 191 E HN 0.985 nan 8.360 nan 0.000 0.381 192 G N -1.555 107.321 108.800 0.126 0.000 2.232 192 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.226 192 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.226 192 G C -0.066 174.848 174.900 0.023 0.000 0.996 192 G CA 0.154 45.307 45.100 0.089 0.000 0.626 192 G HN 0.272 nan 8.290 nan 0.000 0.509 193 Y N 0.176 120.594 120.300 0.198 0.000 2.488 193 Y HA 0.810 5.360 4.550 -0.001 0.000 0.325 193 Y C 0.616 176.590 175.900 0.123 0.000 1.204 193 Y CA -0.656 57.554 58.100 0.185 0.000 1.229 193 Y CB 1.560 40.094 38.460 0.124 0.000 1.274 193 Y HN 0.248 nan 8.280 nan 0.000 0.493 194 M N 1.943 121.704 119.600 0.268 0.000 2.386 194 M HA 0.524 5.004 4.480 -0.001 0.000 0.293 194 M C -1.681 174.652 176.300 0.056 0.000 1.120 194 M CA -0.618 54.661 55.300 -0.035 0.000 0.909 194 M CB 1.692 34.049 32.600 -0.406 0.000 1.661 194 M HN 0.693 nan 8.290 nan 0.000 0.452 195 R N 4.388 124.898 120.500 0.017 0.000 2.221 195 R HA 0.608 4.947 4.340 -0.001 0.000 0.327 195 R C -0.847 175.504 176.300 0.085 0.000 1.033 195 R CA -0.287 55.842 56.100 0.049 0.000 0.887 195 R CB 1.298 31.447 30.300 -0.252 0.000 1.057 195 R HN 0.723 nan 8.270 nan 0.000 0.455 196 I N 1.494 122.220 120.570 0.260 0.000 2.608 196 I HA 0.168 4.337 4.170 -0.001 0.000 0.295 196 I C -0.261 176.076 176.117 0.367 0.000 1.049 196 I CA -0.868 60.620 61.300 0.313 0.000 1.063 196 I CB 2.009 40.221 38.000 0.353 0.000 1.248 196 I HN 0.558 nan 8.210 nan 0.000 0.424 197 Q N 6.399 126.368 119.800 0.282 0.000 2.304 197 Q HA 0.038 4.378 4.340 -0.001 0.000 0.301 197 Q C -0.623 175.491 176.000 0.191 0.000 1.063 197 Q CA 0.595 56.516 55.803 0.196 0.000 0.947 197 Q CB 0.677 29.492 28.738 0.129 0.000 1.201 197 Q HN 0.596 nan 8.270 nan 0.000 0.389 198 R N 2.684 123.175 120.500 -0.015 0.000 2.854 198 R HA 0.245 4.584 4.340 -0.001 0.000 0.271 198 R C -0.744 175.496 176.300 -0.101 0.000 0.996 198 R CA -0.398 55.571 56.100 -0.219 0.000 0.961 198 R CB 0.995 30.707 30.300 -0.979 0.000 1.182 198 R HN 0.851 nan 8.270 nan 0.000 0.479 199 N N 1.448 120.133 118.700 -0.024 0.000 2.756 199 N HA -0.138 4.601 4.740 -0.001 0.000 0.248 199 N C 0.438 175.977 175.510 0.048 0.000 1.062 199 N CA 1.185 54.244 53.050 0.016 0.000 0.696 199 N CB -1.453 37.008 38.487 -0.044 0.000 0.946 199 N HN 0.521 nan 8.380 nan 0.000 0.548 200 V N -3.450 116.520 119.914 0.093 0.000 3.644 200 V HA 0.560 4.679 4.120 -0.001 0.000 0.267 200 V C 1.307 177.451 176.094 0.083 0.000 1.277 200 V CA 1.119 63.469 62.300 0.084 0.000 1.096 200 V CB 0.284 32.168 31.823 0.101 0.000 0.828 200 V HN 0.842 nan 8.190 nan 0.000 0.446 201 G N -0.737 108.124 108.800 0.101 0.000 2.712 201 G HA2 0.371 4.330 3.960 -0.001 0.000 0.683 201 G HA3 0.371 4.330 3.960 -0.001 0.000 0.683 201 G C 0.576 175.530 174.900 0.091 0.000 1.320 201 G CA -0.268 44.883 45.100 0.086 0.000 0.847 201 G HN 2.076 nan 8.290 nan 0.000 0.553 202 G N -1.611 107.231 108.800 0.069 0.000 2.622 202 G HA2 -0.021 3.939 3.960 -0.001 0.000 0.307 202 G HA3 -0.021 3.939 3.960 -0.001 0.000 0.307 202 G C 1.867 176.816 174.900 0.081 0.000 1.226 202 G CA 2.800 47.939 45.100 0.066 0.000 0.997 202 G HN 2.545 nan 8.290 nan 0.000 0.551 203 V N 0.054 120.029 119.914 0.101 0.000 3.510 203 V HA 0.489 4.608 4.120 -0.001 0.000 0.270 203 V C 1.711 177.879 176.094 0.123 0.000 1.201 203 V CA 1.046 63.416 62.300 0.116 0.000 1.166 203 V CB -1.119 30.776 31.823 0.120 0.000 0.825 203 V HN 2.773 nan 8.190 nan 0.000 0.484 204 G N 0.314 109.199 108.800 0.142 0.000 2.846 204 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.660 204 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.660 204 G C -0.516 174.500 174.900 0.194 0.000 1.464 204 G CA 0.066 45.281 45.100 0.191 0.000 0.891 204 G HN 0.971 nan 8.290 nan 0.000 0.552 205 Q N -0.718 119.232 119.800 0.250 0.000 2.263 205 Q HA 0.386 4.725 4.340 -0.001 0.000 0.289 205 Q C 1.317 177.474 176.000 0.262 0.000 1.061 205 Q CA 1.253 57.208 55.803 0.253 0.000 0.927 205 Q CB -0.487 28.432 28.738 0.302 0.000 1.154 205 Q HN 1.859 nan 8.270 nan 0.000 0.378 206 c N 2.816 121.562 118.600 0.244 0.000 4.331 206 c HA -0.145 4.425 4.570 -0.001 0.000 0.293 206 c C 1.282 175.453 174.090 0.135 0.000 1.436 206 c CA 0.506 56.966 56.329 0.218 0.000 1.993 206 c CB -2.560 40.133 42.510 0.305 0.000 1.266 206 c HN 1.416 nan 8.230 nan 0.000 0.795 207 G N -0.438 108.439 108.800 0.128 0.000 2.198 207 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.260 207 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.260 207 G C 0.564 175.510 174.900 0.077 0.000 1.025 207 G CA 0.458 45.617 45.100 0.099 0.000 0.769 207 G HN 0.996 nan 8.290 nan 0.000 0.507 208 I N -0.319 120.300 120.570 0.081 0.000 2.454 208 I HA 0.030 4.199 4.170 -0.001 0.000 0.254 208 I C 2.460 178.552 176.117 -0.041 0.000 1.156 208 I CA 1.945 63.251 61.300 0.010 0.000 1.433 208 I CB 0.000 37.995 38.000 -0.009 0.000 1.082 208 I HN 0.399 nan 8.210 nan 0.000 0.432 209 A N -0.327 122.501 122.820 0.013 0.000 2.307 209 A HA 0.042 4.362 4.320 -0.001 0.000 0.218 209 A C 1.967 179.598 177.584 0.078 0.000 1.228 209 A CA 0.056 52.105 52.037 0.020 0.000 0.857 209 A CB -0.245 18.793 19.000 0.064 0.000 0.897 209 A HN 0.330 nan 8.150 nan 0.000 0.495 210 K N -0.293 120.163 120.400 0.093 0.000 2.116 210 K HA 0.045 4.365 4.320 -0.001 0.000 0.203 210 K C 0.880 177.561 176.600 0.136 0.000 1.052 210 K CA 0.979 57.351 56.287 0.141 0.000 0.952 210 K CB 0.112 32.683 32.500 0.118 0.000 0.729 210 K HN 0.219 nan 8.250 nan 0.000 0.446 211 K N 0.558 121.015 120.400 0.095 0.000 3.253 211 K HA 0.282 4.602 4.320 -0.001 0.000 0.174 211 K C -1.626 175.026 176.600 0.087 0.000 1.071 211 K CA -0.260 56.087 56.287 0.100 0.000 0.836 211 K CB 1.274 33.834 32.500 0.100 0.000 0.922 211 K HN 0.044 nan 8.250 nan 0.000 0.565 212 A N 1.073 123.946 122.820 0.088 0.000 2.309 212 A HA 0.694 5.014 4.320 -0.001 0.000 0.298 212 A C -0.310 177.350 177.584 0.126 0.000 1.165 212 A CA -0.330 51.760 52.037 0.088 0.000 0.821 212 A CB 0.754 19.785 19.000 0.053 0.000 1.102 212 A HN 0.467 nan 8.150 nan 0.000 0.500 213 S N 0.414 116.211 115.700 0.161 0.000 2.596 213 S HA 0.835 5.305 4.470 -0.001 0.000 0.270 213 S C -1.023 173.671 174.600 0.156 0.000 1.155 213 S CA -0.658 57.608 58.200 0.109 0.000 0.827 213 S CB 1.080 64.410 63.200 0.217 0.000 1.130 213 S HN 1.604 nan 8.310 nan 0.000 0.467 214 Y N -2.114 118.164 120.300 -0.036 0.000 2.552 214 Y HA 0.853 5.402 4.550 -0.001 0.000 0.337 214 Y C -3.396 172.161 175.900 -0.571 0.000 1.094 214 Y CA -2.473 55.480 58.100 -0.244 0.000 1.028 214 Y CB 1.059 39.461 38.460 -0.097 0.000 1.321 214 Y HN 0.556 nan 8.280 nan 0.000 0.456 215 P HA 0.357 nan 4.420 nan 0.000 0.281 215 P C -0.981 176.239 177.300 -0.134 0.000 1.249 215 P CA -0.406 62.353 63.100 -0.567 0.000 0.810 215 P CB 2.509 33.901 31.700 -0.513 0.000 1.008 216 V N 2.655 122.486 119.914 -0.137 0.000 2.555 216 V HA 0.422 4.541 4.120 -0.001 0.000 0.302 216 V C 0.199 176.169 176.094 -0.207 0.000 1.038 216 V CA -0.547 61.701 62.300 -0.087 0.000 0.887 216 V CB 1.816 33.598 31.823 -0.069 0.000 0.991 216 V HN 0.452 nan 8.190 nan 0.000 0.434 217 K N 2.916 123.223 120.400 -0.154 0.000 2.463 217 K HA 0.430 4.750 4.320 -0.001 0.000 0.255 217 K C -0.394 176.111 176.600 -0.160 0.000 0.942 217 K CA -0.701 55.461 56.287 -0.208 0.000 0.814 217 K CB 1.840 34.292 32.500 -0.081 0.000 1.122 217 K HN 0.552 nan 8.250 nan 0.000 0.425 218 Y N 1.022 121.158 120.300 -0.274 0.000 2.293 218 Y HA -0.111 4.440 4.550 0.001 0.000 0.291 218 Y C 0.360 175.970 175.900 -0.484 0.000 1.137 218 Y CA 0.720 58.511 58.100 -0.515 0.000 1.202 218 Y CB -0.168 37.719 38.460 -0.956 0.000 0.990 218 Y HN 0.443 nan 8.280 nan 0.000 0.537 219 Y N -0.311 120.090 120.300 0.169 0.000 2.429 219 Y HA 0.415 4.964 4.550 -0.002 0.000 0.342 219 Y C 0.296 176.245 175.900 0.083 0.000 1.004 219 Y CA -1.869 56.298 58.100 0.112 0.000 1.075 219 Y CB 1.068 39.584 38.460 0.093 0.000 1.214 219 Y HN -0.167 nan 8.280 nan 0.000 0.455 220 N N 0.000 118.846 118.700 0.243 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 0.155 0.000 0.885 220 N CB 0.000 38.576 38.487 0.149 0.000 1.341 220 N HN 0.000 nan 8.380 nan 0.000 0.667