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 3g7r_1_B DATA FIRST_RESID -5 DATA SEQUENCE NLYFQGXSPS TEAAARTPSE ARARLLGTAT RIFYAEGIHS VGIDRITAEA DATA SEQUENCE QVTRATLYRH FSGKDDLILA YLDQADRGIR AQVTAARGSS PAADGQVRAV DATA SEQUENCE ARSIVDGIRS PGFRGCAFLN AVAEYPDPAH PVHRAVLAHR QWFLDTVTEL DATA SEQUENCE LAQVGDGDGV AAGRHLVXLR DGAXAAGCLF DPELVSETFL HGVEGVLRDV DATA SEQUENCE SE 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 -5 N HA 0.000 nan 4.740 nan 0.000 0.220 -5 N C 0.000 175.403 175.510 -0.178 0.000 1.280 -5 N CA 0.000 52.972 53.050 -0.130 0.000 0.885 -5 N CB 0.000 38.417 38.487 -0.116 0.000 1.341 -4 L N 1.368 122.375 121.223 -0.360 0.000 2.466 -4 L HA 0.237 4.577 4.340 -0.000 0.000 0.257 -4 L C 1.874 178.407 176.870 -0.562 0.000 1.189 -4 L CA -0.552 53.966 54.840 -0.537 0.000 0.813 -4 L CB 0.187 41.604 42.059 -1.070 0.000 1.118 -4 L HN 0.805 nan 8.230 nan 0.000 0.471 -3 Y N 0.166 120.227 120.300 -0.398 0.000 2.315 -3 Y HA -0.236 4.314 4.550 -0.000 0.000 0.288 -3 Y C 1.624 177.469 175.900 -0.092 0.000 1.154 -3 Y CA 0.799 58.825 58.100 -0.123 0.000 1.229 -3 Y CB -0.838 37.693 38.460 0.117 0.000 0.980 -3 Y HN 0.438 nan 8.280 nan 0.000 0.540 -2 F N 0.028 119.564 119.950 -0.690 0.000 2.693 -2 F HA 0.393 4.920 4.527 -0.000 0.000 0.303 -2 F C 0.426 176.083 175.800 -0.239 0.000 1.097 -2 F CA -0.711 57.002 58.000 -0.479 0.000 1.330 -2 F CB -0.490 38.093 39.000 -0.695 0.000 1.067 -2 F HN -0.021 nan 8.300 nan 0.000 0.565 -1 Q N 2.150 121.747 119.800 -0.339 0.000 2.923 -1 Q HA 0.324 4.664 4.340 -0.000 0.000 0.363 -1 Q C 0.713 176.660 176.000 -0.087 0.000 1.159 -1 Q CA -0.457 55.234 55.803 -0.187 0.000 1.073 -1 Q CB 0.974 29.530 28.738 -0.304 0.000 1.364 -1 Q HN 0.550 nan 8.270 nan 0.000 0.466 3 P HA -0.042 nan 4.420 nan 0.000 0.217 3 P C 1.546 178.853 177.300 0.010 0.000 1.150 3 P CA 1.981 65.088 63.100 0.012 0.000 0.832 3 P CB -0.365 31.346 31.700 0.019 0.000 0.787 4 S N -0.964 114.741 115.700 0.008 0.000 2.383 4 S HA -0.103 4.367 4.470 -0.000 0.000 0.227 4 S C 1.989 176.590 174.600 0.001 0.000 1.026 4 S CA 1.757 59.959 58.200 0.004 0.000 0.981 4 S CB -1.949 61.247 63.200 -0.007 0.000 0.818 4 S HN 0.108 nan 8.310 nan 0.000 0.472 5 T N 2.356 116.910 114.554 0.001 0.000 2.777 5 T HA -0.005 4.345 4.350 -0.000 0.000 0.266 5 T C 1.721 176.421 174.700 0.001 0.000 1.040 5 T CA 1.501 63.601 62.100 -0.000 0.000 1.141 5 T CB -0.332 68.536 68.868 0.001 0.000 0.868 5 T HN 0.588 nan 8.240 nan 0.000 0.444 6 E N 1.098 121.299 120.200 0.002 0.000 2.106 6 E HA 0.004 4.354 4.350 -0.000 0.000 0.192 6 E C 2.557 179.158 176.600 0.001 0.000 0.984 6 E CA 0.813 57.214 56.400 0.001 0.000 0.806 6 E CB -0.188 29.512 29.700 0.001 0.000 0.750 6 E HN 0.461 nan 8.360 nan 0.000 0.458 7 A N 1.647 124.469 122.820 0.003 0.000 1.902 7 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 7 A C 2.419 180.005 177.584 0.002 0.000 1.181 7 A CA 1.703 53.743 52.037 0.006 0.000 0.623 7 A CB -0.676 18.332 19.000 0.013 0.000 0.818 7 A HN 0.294 nan 8.150 nan 0.000 0.443 8 A N -0.136 122.684 122.820 -0.000 0.000 1.908 8 A HA 0.123 4.443 4.320 -0.000 0.000 0.218 8 A C 2.482 180.063 177.584 -0.005 0.000 1.181 8 A CA 2.162 54.196 52.037 -0.004 0.000 0.627 8 A CB -0.995 18.002 19.000 -0.005 0.000 0.818 8 A HN 1.117 nan 8.150 nan 0.000 0.445 9 A N -0.608 122.209 122.820 -0.004 0.000 2.015 9 A HA -0.117 4.203 4.320 -0.000 0.000 0.219 9 A C 2.194 179.775 177.584 -0.005 0.000 1.163 9 A CA 1.344 53.379 52.037 -0.004 0.000 0.646 9 A CB -0.381 18.618 19.000 -0.002 0.000 0.806 9 A HN 0.531 nan 8.150 nan 0.000 0.448 10 R N -0.767 119.730 120.500 -0.005 0.000 2.275 10 R HA 0.018 4.358 4.340 -0.000 0.000 0.199 10 R C -0.259 176.034 176.300 -0.010 0.000 0.989 10 R CA 1.009 57.105 56.100 -0.006 0.000 1.016 10 R CB 0.084 30.381 30.300 -0.004 0.000 0.918 10 R HN 0.364 nan 8.270 nan 0.000 0.473 11 T N 1.899 116.446 114.554 -0.012 0.000 3.331 11 T HA 0.170 4.520 4.350 -0.000 0.000 0.381 11 T C -1.973 172.713 174.700 -0.024 0.000 1.656 11 T CA -1.126 60.960 62.100 -0.022 0.000 1.453 11 T CB 1.656 70.512 68.868 -0.020 0.000 1.066 11 T HN 0.059 nan 8.240 nan 0.000 0.655 12 P HA 0.037 nan 4.420 nan 0.000 0.225 12 P C 0.706 177.996 177.300 -0.018 0.000 1.156 12 P CA 0.283 63.375 63.100 -0.013 0.000 0.787 12 P CB 0.290 31.986 31.700 -0.005 0.000 0.802 13 S N 0.422 116.102 115.700 -0.032 0.000 2.465 13 S HA 0.043 4.513 4.470 -0.000 0.000 0.280 13 S C 1.195 175.749 174.600 -0.076 0.000 1.232 13 S CA -0.306 57.864 58.200 -0.049 0.000 1.066 13 S CB 0.171 63.314 63.200 -0.096 0.000 0.929 13 S HN 0.049 nan 8.310 nan 0.000 0.494 14 E N 4.070 124.244 120.200 -0.042 0.000 2.072 14 E HA -0.105 4.245 4.350 -0.000 0.000 0.191 14 E C 2.311 178.878 176.600 -0.055 0.000 0.985 14 E CA 1.218 57.595 56.400 -0.039 0.000 0.801 14 E CB -0.233 29.456 29.700 -0.017 0.000 0.750 14 E HN 0.852 nan 8.360 nan 0.000 0.452 15 A N 1.737 124.523 122.820 -0.056 0.000 1.883 15 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 15 A C 2.133 179.624 177.584 -0.155 0.000 1.186 15 A CA 1.654 53.658 52.037 -0.055 0.000 0.624 15 A CB -0.498 18.527 19.000 0.042 0.000 0.822 15 A HN 0.088 nan 8.150 nan 0.000 0.444 16 R N -0.469 119.793 120.500 -0.397 0.000 2.081 16 R HA -0.103 4.237 4.340 -0.000 0.000 0.235 16 R C 2.309 178.562 176.300 -0.078 0.000 1.131 16 R CA 1.415 57.290 56.100 -0.375 0.000 0.960 16 R CB -0.405 29.542 30.300 -0.588 0.000 0.856 16 R HN 0.451 nan 8.270 nan 0.000 0.436 17 A N 1.140 123.911 122.820 -0.081 0.000 1.902 17 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 17 A C 2.163 179.731 177.584 -0.027 0.000 1.181 17 A CA 1.329 53.347 52.037 -0.032 0.000 0.623 17 A CB -0.432 18.547 19.000 -0.034 0.000 0.818 17 A HN 0.344 nan 8.150 nan 0.000 0.443 18 R N -0.772 119.705 120.500 -0.038 0.000 2.081 18 R HA -0.041 4.299 4.340 -0.000 0.000 0.235 18 R C 2.100 178.367 176.300 -0.054 0.000 1.131 18 R CA 1.374 57.450 56.100 -0.041 0.000 0.960 18 R CB -0.542 29.737 30.300 -0.035 0.000 0.856 18 R HN 0.505 nan 8.270 nan 0.000 0.436 19 L N 0.335 121.538 121.223 -0.033 0.000 2.017 19 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 19 L C 2.400 179.193 176.870 -0.128 0.000 1.073 19 L CA 0.899 55.701 54.840 -0.063 0.000 0.745 19 L CB -0.385 41.705 42.059 0.051 0.000 0.894 19 L HN 0.172 nan 8.230 nan 0.000 0.432 20 L N -0.161 121.039 121.223 -0.038 0.000 2.056 20 L HA -0.046 4.294 4.340 -0.000 0.000 0.207 20 L C 2.321 179.157 176.870 -0.056 0.000 1.078 20 L CA 2.058 56.876 54.840 -0.037 0.000 0.749 20 L CB -1.125 40.986 42.059 0.086 0.000 0.901 20 L HN 0.155 nan 8.230 nan 0.000 0.433 21 G N -2.049 106.722 108.800 -0.048 0.000 2.402 21 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.216 21 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.216 21 G C 1.434 176.270 174.900 -0.108 0.000 1.162 21 G CA 1.130 46.197 45.100 -0.054 0.000 0.777 21 G HN 0.415 nan 8.290 nan 0.000 0.539 22 T N 1.658 116.126 114.554 -0.143 0.000 2.737 22 T HA 0.041 4.390 4.350 -0.000 0.000 0.265 22 T C 2.846 177.346 174.700 -0.333 0.000 1.038 22 T CA 1.501 63.483 62.100 -0.197 0.000 1.144 22 T CB -0.400 68.360 68.868 -0.181 0.000 0.866 22 T HN 0.353 nan 8.240 nan 0.000 0.434 23 A N 1.327 123.893 122.820 -0.423 0.000 1.908 23 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 23 A C 2.561 179.726 177.584 -0.699 0.000 1.181 23 A CA 2.182 53.754 52.037 -0.776 0.000 0.627 23 A CB -1.351 17.270 19.000 -0.632 0.000 0.818 23 A HN 0.467 nan 8.150 nan 0.000 0.445 24 T N -0.731 113.613 114.554 -0.350 0.000 2.684 24 T HA -0.186 4.164 4.350 -0.000 0.000 0.267 24 T C 2.089 176.666 174.700 -0.204 0.000 1.036 24 T CA 1.695 63.640 62.100 -0.258 0.000 1.148 24 T CB -0.257 68.680 68.868 0.114 0.000 0.863 24 T HN 0.612 nan 8.240 nan 0.000 0.436 25 R N 0.532 120.947 120.500 -0.142 0.000 2.073 25 R HA -0.024 4.316 4.340 -0.000 0.000 0.234 25 R C 2.375 178.625 176.300 -0.084 0.000 1.134 25 R CA 1.496 57.557 56.100 -0.064 0.000 0.952 25 R CB -0.368 29.884 30.300 -0.080 0.000 0.850 25 R HN 0.401 nan 8.270 nan 0.000 0.433 26 I N -0.004 120.435 120.570 -0.218 0.000 2.277 26 I HA -0.182 3.988 4.170 -0.000 0.000 0.243 26 I C 1.878 177.918 176.117 -0.128 0.000 1.094 26 I CA 0.692 61.873 61.300 -0.200 0.000 1.393 26 I CB -0.335 37.496 38.000 -0.282 0.000 1.078 26 I HN 0.083 nan 8.210 nan 0.000 0.417 27 F N 0.559 120.336 119.950 -0.288 0.000 2.126 27 F HA -0.260 4.267 4.527 -0.000 0.000 0.299 27 F C 2.571 178.229 175.800 -0.236 0.000 1.096 27 F CA 1.190 58.992 58.000 -0.331 0.000 1.255 27 F CB -1.416 37.209 39.000 -0.626 0.000 0.997 27 F HN 0.070 nan 8.300 nan 0.000 0.479 28 Y N 0.588 120.798 120.300 -0.150 0.000 2.145 28 Y HA -0.110 4.440 4.550 0.000 0.000 0.286 28 Y C 2.369 178.287 175.900 0.031 0.000 1.145 28 Y CA 1.513 59.639 58.100 0.043 0.000 1.148 28 Y CB -0.717 37.859 38.460 0.194 0.000 0.981 28 Y HN -0.037 nan 8.280 nan 0.000 0.507 29 A N -0.363 122.395 122.820 -0.104 0.000 1.968 29 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 29 A C 1.949 179.440 177.584 -0.156 0.000 1.169 29 A CA 1.854 53.790 52.037 -0.169 0.000 0.638 29 A CB -0.340 18.636 19.000 -0.041 0.000 0.812 29 A HN 0.627 nan 8.150 nan 0.000 0.446 30 E N -2.247 117.900 120.200 -0.087 0.000 2.453 30 E HA 0.395 4.745 4.350 -0.000 0.000 0.211 30 E C 0.713 177.300 176.600 -0.021 0.000 0.897 30 E CA 0.251 56.621 56.400 -0.049 0.000 1.063 30 E CB 0.802 30.488 29.700 -0.023 0.000 1.080 30 E HN 0.646 nan 8.360 nan 0.000 0.512 31 G N 0.689 109.492 108.800 0.004 0.000 2.462 31 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.685 31 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.685 31 G C 0.017 174.970 174.900 0.088 0.000 1.295 31 G CA -0.470 44.647 45.100 0.028 0.000 0.941 31 G HN 0.045 nan 8.290 nan 0.000 0.554 32 I N -1.162 119.414 120.570 0.009 0.000 3.345 32 I HA 0.151 4.321 4.170 -0.000 0.000 0.258 32 I C 2.182 178.241 176.117 -0.096 0.000 1.134 32 I CA -0.106 61.090 61.300 -0.175 0.000 1.457 32 I CB -0.230 37.559 38.000 -0.353 0.000 1.425 32 I HN 0.609 nan 8.210 nan 0.000 0.461 33 H N 1.074 120.115 119.070 -0.049 0.000 2.421 33 H HA -0.100 4.456 4.556 -0.000 0.000 0.298 33 H C 2.356 177.685 175.328 0.002 0.000 1.087 33 H CA 1.938 57.960 56.048 -0.044 0.000 1.330 33 H CB 0.002 29.694 29.762 -0.117 0.000 1.388 33 H HN 0.350 nan 8.280 nan 0.000 0.526 34 S N 0.381 116.153 115.700 0.121 0.000 2.561 34 S HA 0.042 4.512 4.470 -0.000 0.000 0.225 34 S C 0.821 175.469 174.600 0.080 0.000 0.977 34 S CA -0.153 58.095 58.200 0.079 0.000 0.926 34 S CB -0.181 63.049 63.200 0.049 0.000 0.769 34 S HN -0.045 nan 8.310 nan 0.000 0.533 35 V N 2.194 122.182 119.914 0.124 0.000 2.334 35 V HA 0.673 4.792 4.120 -0.000 0.000 0.281 35 V C 0.860 177.045 176.094 0.151 0.000 1.016 35 V CA -0.500 61.881 62.300 0.135 0.000 0.832 35 V CB 0.705 32.653 31.823 0.208 0.000 0.999 35 V HN 0.434 nan 8.190 nan 0.000 0.439 36 G N 3.160 112.007 108.800 0.079 0.000 2.507 36 G HA2 0.447 4.407 3.960 -0.000 0.000 0.271 36 G HA3 0.447 4.407 3.960 -0.000 0.000 0.271 36 G C 1.017 175.945 174.900 0.047 0.000 1.189 36 G CA -0.484 44.659 45.100 0.072 0.000 0.859 36 G HN 0.898 nan 8.290 nan 0.000 0.542 37 I N -1.123 119.478 120.570 0.051 0.000 2.454 37 I HA -0.109 4.061 4.170 -0.000 0.000 0.254 37 I C 1.943 178.058 176.117 -0.003 0.000 1.156 37 I CA 1.612 62.917 61.300 0.008 0.000 1.433 37 I CB -0.284 37.722 38.000 0.010 0.000 1.082 37 I HN 0.474 nan 8.210 nan 0.000 0.432 38 D N 2.222 122.634 120.400 0.020 0.000 2.144 38 D HA -0.300 4.340 4.640 -0.000 0.000 0.199 38 D C 2.196 178.489 176.300 -0.011 0.000 0.984 38 D CA 1.591 55.600 54.000 0.015 0.000 0.834 38 D CB -0.481 40.335 40.800 0.026 0.000 0.955 38 D HN 0.540 nan 8.370 nan 0.000 0.465 39 R N 0.282 120.769 120.500 -0.023 0.000 2.075 39 R HA -0.066 4.274 4.340 -0.000 0.000 0.232 39 R C 2.388 178.637 176.300 -0.086 0.000 1.126 39 R CA 0.755 56.826 56.100 -0.048 0.000 0.963 39 R CB -0.125 30.146 30.300 -0.048 0.000 0.858 39 R HN 0.043 nan 8.270 nan 0.000 0.435 40 I N 1.438 121.936 120.570 -0.120 0.000 2.179 40 I HA -0.238 3.932 4.170 -0.000 0.000 0.242 40 I C 2.455 178.503 176.117 -0.115 0.000 1.088 40 I CA 2.139 63.334 61.300 -0.176 0.000 1.357 40 I CB -1.697 36.156 38.000 -0.244 0.000 1.051 40 I HN 0.432 nan 8.210 nan 0.000 0.409 41 T N -0.244 114.268 114.554 -0.070 0.000 2.821 41 T HA -0.057 4.293 4.350 -0.000 0.000 0.267 41 T C 2.080 176.764 174.700 -0.027 0.000 1.046 41 T CA 1.207 63.287 62.100 -0.033 0.000 1.139 41 T CB -0.616 68.254 68.868 0.002 0.000 0.871 41 T HN 0.279 nan 8.240 nan 0.000 0.454 42 A N 2.175 124.978 122.820 -0.029 0.000 1.865 42 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 42 A C 2.336 179.899 177.584 -0.034 0.000 1.191 42 A CA 1.729 53.752 52.037 -0.024 0.000 0.623 42 A CB -0.732 18.254 19.000 -0.023 0.000 0.826 42 A HN 0.677 nan 8.150 nan 0.000 0.444 43 E N -0.548 119.620 120.200 -0.054 0.000 2.216 43 E HA 0.047 4.396 4.350 -0.000 0.000 0.192 43 E C 1.966 178.529 176.600 -0.061 0.000 0.988 43 E CA 0.615 56.978 56.400 -0.061 0.000 0.834 43 E CB -0.178 29.474 29.700 -0.081 0.000 0.772 43 E HN 0.599 nan 8.360 nan 0.000 0.479 44 A N 0.762 123.543 122.820 -0.066 0.000 2.206 44 A HA -0.106 4.214 4.320 -0.000 0.000 0.211 44 A C 0.565 178.132 177.584 -0.027 0.000 1.158 44 A CA 0.200 52.204 52.037 -0.054 0.000 0.761 44 A CB -0.191 18.771 19.000 -0.063 0.000 0.801 44 A HN 0.219 nan 8.150 nan 0.000 0.473 45 Q N -1.307 118.480 119.800 -0.021 0.000 2.463 45 Q HA -0.147 4.193 4.340 -0.000 0.000 0.299 45 Q C -0.280 175.725 176.000 0.008 0.000 1.353 45 Q CA 0.526 56.325 55.803 -0.007 0.000 0.828 45 Q CB -2.431 26.302 28.738 -0.009 0.000 1.157 45 Q HN 1.096 nan 8.270 nan 0.000 0.436 46 V N -4.087 115.836 119.914 0.015 0.000 3.102 46 V HA 0.845 4.965 4.120 -0.000 0.000 0.312 46 V C 0.539 176.659 176.094 0.042 0.000 1.135 46 V CA -0.371 61.952 62.300 0.038 0.000 1.022 46 V CB 2.084 33.944 31.823 0.061 0.000 1.056 46 V HN 0.313 nan 8.190 nan 0.000 0.436 47 T N -0.652 113.936 114.554 0.056 0.000 2.788 47 T HA 0.339 4.689 4.350 -0.000 0.000 0.287 47 T C 1.011 175.765 174.700 0.089 0.000 1.007 47 T CA 0.287 62.424 62.100 0.062 0.000 1.005 47 T CB 1.036 69.939 68.868 0.059 0.000 1.012 47 T HN 0.956 nan 8.240 nan 0.000 0.530 48 R N 0.286 120.849 120.500 0.105 0.000 2.105 48 R HA -0.091 4.249 4.340 -0.000 0.000 0.239 48 R C 2.439 178.888 176.300 0.249 0.000 1.135 48 R CA 1.441 57.646 56.100 0.174 0.000 0.967 48 R CB -0.957 29.450 30.300 0.179 0.000 0.861 48 R HN 0.840 nan 8.270 nan 0.000 0.442 49 A N -0.377 122.543 122.820 0.165 0.000 1.968 49 A HA -0.074 4.245 4.320 -0.000 0.000 0.217 49 A C 2.067 179.732 177.584 0.134 0.000 1.169 49 A CA 1.656 53.783 52.037 0.150 0.000 0.638 49 A CB -0.483 18.562 19.000 0.075 0.000 0.812 49 A HN 0.381 nan 8.150 nan 0.000 0.446 50 T N 0.187 114.812 114.554 0.118 0.000 2.777 50 T HA -0.111 4.239 4.350 -0.000 0.000 0.266 50 T C 1.861 176.673 174.700 0.186 0.000 1.040 50 T CA 1.324 63.497 62.100 0.122 0.000 1.141 50 T CB -0.402 68.547 68.868 0.136 0.000 0.868 50 T HN 0.421 nan 8.240 nan 0.000 0.444 51 L N -0.220 121.109 121.223 0.177 0.000 1.990 51 L HA -0.196 4.144 4.340 -0.000 0.000 0.213 51 L C 2.138 179.077 176.870 0.116 0.000 1.072 51 L CA 1.802 56.734 54.840 0.153 0.000 0.755 51 L CB -0.361 41.689 42.059 -0.015 0.000 0.889 51 L HN 0.284 nan 8.230 nan 0.000 0.432 52 Y N -0.795 119.582 120.300 0.127 0.000 2.509 52 Y HA -0.100 4.450 4.550 -0.000 0.000 0.293 52 Y C 2.607 178.514 175.900 0.011 0.000 1.133 52 Y CA 0.805 58.959 58.100 0.090 0.000 1.283 52 Y CB -0.241 38.253 38.460 0.058 0.000 1.001 52 Y HN 0.179 nan 8.280 nan 0.000 0.555 53 R N -0.220 120.313 120.500 0.055 0.000 2.189 53 R HA -0.128 4.212 4.340 -0.000 0.000 0.218 53 R C 0.898 176.986 176.300 -0.352 0.000 1.074 53 R CA 1.488 57.489 56.100 -0.165 0.000 0.991 53 R CB -0.203 29.940 30.300 -0.262 0.000 0.883 53 R HN 0.426 nan 8.270 nan 0.000 0.457 54 H N -2.053 116.971 119.070 -0.076 0.000 2.681 54 H HA 0.197 4.753 4.556 -0.000 0.000 0.268 54 H C -0.264 174.642 175.328 -0.703 0.000 0.967 54 H CA 0.290 56.119 56.048 -0.364 0.000 1.233 54 H CB 0.541 30.073 29.762 -0.384 0.000 1.445 54 H HN -0.048 nan 8.280 nan 0.000 0.494 55 F N -0.631 119.356 119.950 0.063 0.000 2.588 55 F HA 0.255 4.782 4.527 0.000 0.000 0.310 55 F C 1.308 177.103 175.800 -0.008 0.000 1.082 55 F CA -0.671 57.331 58.000 0.004 0.000 0.929 55 F CB 2.031 41.002 39.000 -0.047 0.000 1.254 55 F HN -0.283 nan 8.300 nan 0.000 0.455 56 S N 0.548 116.373 115.700 0.208 0.000 2.453 56 S HA 0.363 4.833 4.470 -0.000 0.000 0.231 56 S C 0.647 175.401 174.600 0.256 0.000 1.005 56 S CA 0.890 59.214 58.200 0.207 0.000 0.949 56 S CB -0.118 63.171 63.200 0.148 0.000 0.774 56 S HN 1.024 nan 8.310 nan 0.000 0.510 57 G N 0.178 109.042 108.800 0.106 0.000 2.315 57 G HA2 0.227 4.186 3.960 -0.000 0.000 0.294 57 G HA3 0.227 4.186 3.960 -0.000 0.000 0.294 57 G C -0.013 174.878 174.900 -0.015 0.000 1.300 57 G CA -0.421 44.709 45.100 0.051 0.000 0.843 57 G HN -0.069 nan 8.290 nan 0.000 0.527 58 K N -0.614 119.792 120.400 0.010 0.000 2.063 58 K HA -0.128 4.192 4.320 -0.000 0.000 0.208 58 K C 1.724 178.330 176.600 0.010 0.000 1.048 58 K CA 2.192 58.486 56.287 0.012 0.000 0.928 58 K CB -0.179 32.355 32.500 0.056 0.000 0.713 58 K HN 0.392 nan 8.250 nan 0.000 0.442 59 D N 0.774 121.195 120.400 0.035 0.000 2.144 59 D HA -0.164 4.476 4.640 -0.000 0.000 0.199 59 D C 1.568 177.875 176.300 0.012 0.000 0.984 59 D CA 1.179 55.189 54.000 0.016 0.000 0.834 59 D CB -0.370 40.461 40.800 0.051 0.000 0.955 59 D HN 0.304 nan 8.370 nan 0.000 0.465 60 D N -0.275 120.159 120.400 0.057 0.000 2.117 60 D HA -0.132 4.508 4.640 -0.000 0.000 0.197 60 D C 1.948 178.312 176.300 0.108 0.000 0.987 60 D CA 0.401 54.473 54.000 0.121 0.000 0.829 60 D CB -0.114 40.813 40.800 0.211 0.000 0.961 60 D HN 0.058 nan 8.370 nan 0.000 0.460 61 L N 0.331 121.521 121.223 -0.054 0.000 2.056 61 L HA 0.009 4.349 4.340 -0.000 0.000 0.207 61 L C 2.178 179.047 176.870 -0.002 0.000 1.078 61 L CA 1.307 55.966 54.840 -0.300 0.000 0.749 61 L CB -0.560 41.222 42.059 -0.461 0.000 0.901 61 L HN 0.132 nan 8.230 nan 0.000 0.433 62 I N -0.986 119.610 120.570 0.044 0.000 2.163 62 I HA -0.360 3.810 4.170 -0.000 0.000 0.243 62 I C 2.361 178.478 176.117 -0.001 0.000 1.085 62 I CA 1.535 62.841 61.300 0.011 0.000 1.347 62 I CB -0.433 37.401 38.000 -0.277 0.000 1.044 62 I HN 0.233 nan 8.210 nan 0.000 0.408 63 L N 0.382 121.583 121.223 -0.036 0.000 2.131 63 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 63 L C 2.805 179.668 176.870 -0.012 0.000 1.092 63 L CA 1.189 56.004 54.840 -0.043 0.000 0.759 63 L CB -0.705 41.345 42.059 -0.015 0.000 0.903 63 L HN 0.257 nan 8.230 nan 0.000 0.435 64 A N -0.431 122.426 122.820 0.061 0.000 1.930 64 A HA -0.269 4.051 4.320 -0.000 0.000 0.217 64 A C 2.203 179.828 177.584 0.069 0.000 1.175 64 A CA 1.522 53.621 52.037 0.103 0.000 0.627 64 A CB -0.807 18.341 19.000 0.247 0.000 0.815 64 A HN 0.512 nan 8.150 nan 0.000 0.443 65 Y N 0.736 121.014 120.300 -0.037 0.000 2.097 65 Y HA -0.173 4.377 4.550 -0.000 0.000 0.282 65 Y C 1.797 177.587 175.900 -0.184 0.000 1.152 65 Y CA 1.837 59.899 58.100 -0.064 0.000 1.136 65 Y CB -0.678 37.805 38.460 0.039 0.000 0.975 65 Y HN 0.181 nan 8.280 nan 0.000 0.498 66 L N 0.330 121.125 121.223 -0.714 0.000 2.141 66 L HA -0.166 4.174 4.340 -0.000 0.000 0.209 66 L C 2.269 178.908 176.870 -0.384 0.000 1.094 66 L CA 1.785 56.119 54.840 -0.843 0.000 0.763 66 L CB -0.717 40.993 42.059 -0.581 0.000 0.908 66 L HN 0.294 nan 8.230 nan 0.000 0.437 67 D N -0.692 119.592 120.400 -0.193 0.000 2.117 67 D HA -0.222 4.418 4.640 -0.000 0.000 0.197 67 D C 2.237 178.473 176.300 -0.106 0.000 0.987 67 D CA 1.142 55.087 54.000 -0.093 0.000 0.829 67 D CB 0.177 40.954 40.800 -0.037 0.000 0.961 67 D HN 0.154 nan 8.370 nan 0.000 0.460 68 Q N 0.006 119.737 119.800 -0.115 0.000 2.119 68 Q HA -0.063 4.277 4.340 -0.000 0.000 0.201 68 Q C 2.303 178.214 176.000 -0.148 0.000 0.972 68 Q CA 1.305 57.065 55.803 -0.071 0.000 0.847 68 Q CB -0.553 28.195 28.738 0.017 0.000 0.903 68 Q HN 0.441 nan 8.270 nan 0.000 0.433 69 A N 1.386 123.940 122.820 -0.444 0.000 1.902 69 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 69 A C 1.914 179.338 177.584 -0.267 0.000 1.181 69 A CA 1.935 53.505 52.037 -0.780 0.000 0.623 69 A CB -0.685 17.362 19.000 -1.587 0.000 0.818 69 A HN 0.392 nan 8.150 nan 0.000 0.443 70 D N -0.646 119.705 120.400 -0.082 0.000 2.092 70 D HA -0.175 4.464 4.640 -0.000 0.000 0.193 70 D C 2.150 178.407 176.300 -0.072 0.000 0.994 70 D CA 1.630 55.640 54.000 0.017 0.000 0.828 70 D CB -0.191 40.629 40.800 0.032 0.000 0.963 70 D HN 0.435 nan 8.370 nan 0.000 0.450 71 R N -0.434 120.016 120.500 -0.084 0.000 2.091 71 R HA -0.020 4.320 4.340 -0.000 0.000 0.238 71 R C 2.530 178.806 176.300 -0.040 0.000 1.136 71 R CA 1.297 57.347 56.100 -0.083 0.000 0.959 71 R CB -0.581 29.687 30.300 -0.053 0.000 0.856 71 R HN 0.278 nan 8.270 nan 0.000 0.437 72 G N 1.195 109.997 108.800 0.004 0.000 2.402 72 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.216 72 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.216 72 G C 1.354 176.309 174.900 0.091 0.000 1.162 72 G CA 0.336 45.472 45.100 0.061 0.000 0.777 72 G HN 0.057 nan 8.290 nan 0.000 0.539 73 I N 0.850 121.488 120.570 0.113 0.000 2.252 73 I HA -0.039 4.131 4.170 -0.000 0.000 0.245 73 I C 2.805 179.043 176.117 0.201 0.000 1.102 73 I CA 0.862 62.296 61.300 0.223 0.000 1.385 73 I CB -0.920 37.295 38.000 0.360 0.000 1.064 73 I HN 0.173 nan 8.210 nan 0.000 0.414 74 R N 0.675 121.145 120.500 -0.050 0.000 2.091 74 R HA -0.138 4.202 4.340 -0.000 0.000 0.238 74 R C 2.377 178.709 176.300 0.054 0.000 1.136 74 R CA 1.632 57.601 56.100 -0.218 0.000 0.959 74 R CB -0.437 29.508 30.300 -0.593 0.000 0.856 74 R HN 0.356 nan 8.270 nan 0.000 0.437 75 A N 0.987 123.828 122.820 0.035 0.000 1.902 75 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 75 A C 2.066 179.719 177.584 0.114 0.000 1.181 75 A CA 1.322 53.398 52.037 0.066 0.000 0.623 75 A CB -0.423 18.602 19.000 0.041 0.000 0.818 75 A HN 0.333 nan 8.150 nan 0.000 0.443 76 Q N -0.686 119.199 119.800 0.141 0.000 2.084 76 Q HA -0.104 4.236 4.340 -0.000 0.000 0.202 76 Q C 2.145 178.265 176.000 0.199 0.000 0.978 76 Q CA 1.655 57.553 55.803 0.159 0.000 0.844 76 Q CB -0.261 28.584 28.738 0.179 0.000 0.898 76 Q HN 0.492 nan 8.270 nan 0.000 0.426 77 V N 0.268 120.353 119.914 0.285 0.000 2.427 77 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 77 V C 2.073 178.323 176.094 0.259 0.000 1.051 77 V CA 2.043 64.541 62.300 0.330 0.000 1.048 77 V CB -0.592 31.558 31.823 0.546 0.000 0.666 77 V HN 0.432 nan 8.190 nan 0.000 0.456 78 T N 0.358 115.065 114.554 0.255 0.000 2.857 78 T HA -0.067 4.283 4.350 -0.000 0.000 0.266 78 T C 2.078 176.854 174.700 0.126 0.000 1.048 78 T CA 1.358 63.570 62.100 0.187 0.000 1.139 78 T CB -0.337 68.634 68.868 0.172 0.000 0.874 78 T HN 0.542 nan 8.240 nan 0.000 0.455 79 A N 1.632 124.522 122.820 0.116 0.000 1.902 79 A HA 0.159 4.479 4.320 -0.000 0.000 0.217 79 A C 2.660 180.295 177.584 0.085 0.000 1.181 79 A CA 1.780 53.870 52.037 0.087 0.000 0.623 79 A CB -1.134 17.914 19.000 0.080 0.000 0.818 79 A HN 0.497 nan 8.150 nan 0.000 0.443 80 A N -0.080 122.803 122.820 0.105 0.000 1.883 80 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 80 A C 2.246 179.876 177.584 0.077 0.000 1.186 80 A CA 1.564 53.658 52.037 0.095 0.000 0.624 80 A CB -0.528 18.544 19.000 0.121 0.000 0.822 80 A HN 0.551 nan 8.150 nan 0.000 0.444 81 R N -1.034 119.516 120.500 0.083 0.000 2.091 81 R HA -0.147 4.193 4.340 -0.000 0.000 0.238 81 R C 2.342 178.670 176.300 0.046 0.000 1.136 81 R CA 1.318 57.452 56.100 0.058 0.000 0.959 81 R CB -0.781 29.556 30.300 0.061 0.000 0.856 81 R HN 0.544 nan 8.270 nan 0.000 0.437 82 G N 0.638 109.471 108.800 0.053 0.000 2.470 82 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.220 82 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.220 82 G C 1.428 176.349 174.900 0.035 0.000 1.121 82 G CA 0.904 46.029 45.100 0.042 0.000 0.766 82 G HN 0.460 nan 8.290 nan 0.000 0.553 83 S N -1.241 114.482 115.700 0.039 0.000 2.555 83 S HA 0.225 4.695 4.470 -0.000 0.000 0.230 83 S C 0.903 175.519 174.600 0.025 0.000 0.978 83 S CA 0.667 58.887 58.200 0.033 0.000 0.934 83 S CB 0.052 63.275 63.200 0.039 0.000 0.766 83 S HN 0.240 nan 8.310 nan 0.000 0.533 84 S N 1.315 117.029 115.700 0.023 0.000 2.547 84 S HA 0.581 5.051 4.470 -0.000 0.000 0.281 84 S C -2.510 172.097 174.600 0.011 0.000 1.118 84 S CA -1.455 56.753 58.200 0.014 0.000 0.947 84 S CB 2.013 65.220 63.200 0.012 0.000 1.053 84 S HN 0.069 nan 8.310 nan 0.000 0.482 85 P HA 0.228 nan 4.420 nan 0.000 0.245 85 P C 0.026 177.326 177.300 -0.001 0.000 1.206 85 P CA 0.176 63.278 63.100 0.004 0.000 0.781 85 P CB 0.062 31.764 31.700 0.003 0.000 0.994 86 A N -0.109 122.709 122.820 -0.003 0.000 2.305 86 A HA 0.629 4.949 4.320 -0.000 0.000 0.322 86 A C 1.569 179.145 177.584 -0.014 0.000 1.187 86 A CA -0.026 52.005 52.037 -0.009 0.000 0.825 86 A CB 1.030 20.023 19.000 -0.011 0.000 1.164 86 A HN 0.043 nan 8.150 nan 0.000 0.498 87 A N 1.661 124.469 122.820 -0.020 0.000 1.908 87 A HA -0.164 4.155 4.320 -0.000 0.000 0.218 87 A C 1.630 179.194 177.584 -0.034 0.000 1.181 87 A CA 2.204 54.224 52.037 -0.028 0.000 0.627 87 A CB -0.574 18.406 19.000 -0.034 0.000 0.818 87 A HN 0.898 nan 8.150 nan 0.000 0.445 88 D N -0.581 119.799 120.400 -0.034 0.000 2.149 88 D HA -0.028 4.612 4.640 -0.000 0.000 0.201 88 D C 1.876 178.157 176.300 -0.032 0.000 0.972 88 D CA 1.382 55.358 54.000 -0.040 0.000 0.835 88 D CB -1.330 39.445 40.800 -0.042 0.000 0.966 88 D HN 0.313 nan 8.370 nan 0.000 0.476 89 G N 0.327 109.114 108.800 -0.021 0.000 2.432 89 G HA2 -0.301 3.658 3.960 -0.000 0.000 0.219 89 G HA3 -0.301 3.658 3.960 -0.000 0.000 0.219 89 G C 1.695 176.593 174.900 -0.003 0.000 1.135 89 G CA 0.765 45.859 45.100 -0.011 0.000 0.767 89 G HN 0.347 nan 8.290 nan 0.000 0.550 90 Q N -0.287 119.510 119.800 -0.005 0.000 2.079 90 Q HA -0.041 4.299 4.340 -0.000 0.000 0.200 90 Q C 2.843 178.845 176.000 0.003 0.000 0.974 90 Q CA 1.304 57.109 55.803 0.003 0.000 0.840 90 Q CB -0.233 28.503 28.738 -0.004 0.000 0.898 90 Q HN 0.374 nan 8.270 nan 0.000 0.430 91 V N 1.019 120.920 119.914 -0.021 0.000 2.343 91 V HA -0.287 3.832 4.120 -0.000 0.000 0.247 91 V C 2.176 178.265 176.094 -0.008 0.000 1.051 91 V CA 1.888 64.171 62.300 -0.028 0.000 1.036 91 V CB -0.505 31.280 31.823 -0.063 0.000 0.654 91 V HN 0.302 nan 8.190 nan 0.000 0.451 92 R N -0.011 120.479 120.500 -0.016 0.000 2.096 92 R HA -0.100 4.240 4.340 -0.000 0.000 0.235 92 R C 2.435 178.753 176.300 0.030 0.000 1.127 92 R CA 1.417 57.511 56.100 -0.010 0.000 0.968 92 R CB -0.565 29.724 30.300 -0.019 0.000 0.861 92 R HN 0.543 nan 8.270 nan 0.000 0.440 93 A N 0.674 123.517 122.820 0.038 0.000 1.902 93 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 93 A C 2.342 179.984 177.584 0.096 0.000 1.181 93 A CA 1.267 53.340 52.037 0.060 0.000 0.623 93 A CB -0.481 18.550 19.000 0.052 0.000 0.818 93 A HN 0.108 nan 8.150 nan 0.000 0.443 94 V N -0.072 119.907 119.914 0.108 0.000 2.343 94 V HA -0.265 3.855 4.120 -0.000 0.000 0.247 94 V C 3.061 179.287 176.094 0.220 0.000 1.051 94 V CA 1.963 64.366 62.300 0.171 0.000 1.036 94 V CB -1.243 30.685 31.823 0.174 0.000 0.654 94 V HN 0.617 nan 8.190 nan 0.000 0.451 95 A N -0.172 122.771 122.820 0.205 0.000 1.902 95 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 95 A C 2.378 180.131 177.584 0.282 0.000 1.181 95 A CA 1.826 54.051 52.037 0.315 0.000 0.623 95 A CB -0.506 18.551 19.000 0.096 0.000 0.818 95 A HN 0.507 nan 8.150 nan 0.000 0.443 96 R N 0.073 120.668 120.500 0.158 0.000 2.096 96 R HA -0.118 4.222 4.340 -0.000 0.000 0.235 96 R C 2.656 179.021 176.300 0.108 0.000 1.127 96 R CA 1.601 57.772 56.100 0.118 0.000 0.968 96 R CB -0.396 29.951 30.300 0.078 0.000 0.861 96 R HN 0.750 nan 8.270 nan 0.000 0.440 97 S N 0.870 116.643 115.700 0.122 0.000 2.368 97 S HA -0.124 4.346 4.470 -0.000 0.000 0.225 97 S C 2.033 176.687 174.600 0.090 0.000 1.030 97 S CA 0.922 59.191 58.200 0.114 0.000 0.999 97 S CB -0.386 62.901 63.200 0.146 0.000 0.844 97 S HN 0.210 nan 8.310 nan 0.000 0.459 98 I N 2.294 122.920 120.570 0.094 0.000 2.179 98 I HA -0.157 4.013 4.170 -0.000 0.000 0.242 98 I C 2.702 178.734 176.117 -0.141 0.000 1.088 98 I CA 1.566 62.845 61.300 -0.034 0.000 1.357 98 I CB -0.530 37.426 38.000 -0.074 0.000 1.051 98 I HN 0.416 nan 8.210 nan 0.000 0.409 99 V N -2.235 117.654 119.914 -0.042 0.000 2.809 99 V HA -0.144 3.976 4.120 -0.000 0.000 0.256 99 V C 1.795 177.832 176.094 -0.096 0.000 1.080 99 V CA 1.524 63.775 62.300 -0.082 0.000 1.102 99 V CB -0.715 31.143 31.823 0.059 0.000 0.705 99 V HN 0.268 nan 8.190 nan 0.000 0.475 100 D N 2.071 122.449 120.400 -0.038 0.000 2.117 100 D HA -0.061 4.579 4.640 -0.000 0.000 0.197 100 D C 2.248 178.509 176.300 -0.065 0.000 0.987 100 D CA 1.931 55.915 54.000 -0.027 0.000 0.829 100 D CB -0.623 40.190 40.800 0.022 0.000 0.961 100 D HN 0.569 nan 8.370 nan 0.000 0.460 101 G N 0.787 109.531 108.800 -0.093 0.000 2.404 101 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.215 101 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.215 101 G C 1.807 176.384 174.900 -0.539 0.000 1.174 101 G CA 0.238 45.262 45.100 -0.126 0.000 0.780 101 G HN 0.261 nan 8.290 nan 0.000 0.537 102 I N 0.200 120.255 120.570 -0.857 0.000 2.264 102 I HA -0.145 4.024 4.170 -0.000 0.000 0.248 102 I C 2.532 178.279 176.117 -0.618 0.000 1.111 102 I CA 1.031 61.541 61.300 -1.315 0.000 1.382 102 I CB -0.051 37.477 38.000 -0.785 0.000 1.060 102 I HN 0.085 nan 8.210 nan 0.000 0.418 103 R N 0.484 120.807 120.500 -0.295 0.000 2.388 103 R HA 0.106 4.445 4.340 -0.000 0.000 0.247 103 R C 0.574 176.848 176.300 -0.042 0.000 0.931 103 R CA -0.091 55.940 56.100 -0.115 0.000 1.082 103 R CB 0.050 30.308 30.300 -0.069 0.000 1.135 103 R HN 0.318 nan 8.270 nan 0.000 0.525 104 S N 1.307 116.991 115.700 -0.027 0.000 2.584 104 S HA 0.358 4.828 4.470 -0.000 0.000 0.273 104 S C -2.251 172.414 174.600 0.108 0.000 1.311 104 S CA -1.612 56.620 58.200 0.052 0.000 1.034 104 S CB 1.144 64.395 63.200 0.085 0.000 0.939 104 S HN -0.078 nan 8.310 nan 0.000 0.513 105 P HA 0.258 nan 4.420 nan 0.000 0.268 105 P C 1.026 178.403 177.300 0.128 0.000 1.205 105 P CA 0.916 64.070 63.100 0.090 0.000 0.771 105 P CB 0.230 31.960 31.700 0.051 0.000 0.858 106 G N 1.643 110.530 108.800 0.145 0.000 2.179 106 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.260 106 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.260 106 G C -0.062 175.017 174.900 0.298 0.000 0.977 106 G CA -0.346 44.858 45.100 0.173 0.000 0.641 106 G HN 0.534 nan 8.290 nan 0.000 0.533 107 F N 1.520 121.569 119.950 0.165 0.000 2.578 107 F HA 0.580 5.107 4.527 -0.000 0.000 0.376 107 F C 1.197 177.100 175.800 0.171 0.000 1.085 107 F CA -0.211 57.917 58.000 0.215 0.000 1.260 107 F CB 0.664 39.719 39.000 0.091 0.000 1.095 107 F HN 0.011 nan 8.300 nan 0.000 0.573 108 R N 3.897 124.043 120.500 -0.591 0.000 2.617 108 R HA 0.296 4.636 4.340 -0.000 0.000 0.432 108 R C 0.023 175.852 176.300 -0.784 0.000 1.018 108 R CA 0.424 56.154 56.100 -0.617 0.000 1.077 108 R CB 0.046 29.975 30.300 -0.619 0.000 1.394 108 R HN 1.048 nan 8.270 nan 0.000 0.608 109 G N 0.386 108.349 108.800 -1.394 0.000 2.698 109 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.225 109 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.225 109 G C -0.432 174.302 174.900 -0.278 0.000 1.345 109 G CA -0.337 44.346 45.100 -0.695 0.000 0.871 109 G HN 0.334 nan 8.290 nan 0.000 0.540 110 C N 1.444 120.754 119.300 0.018 0.000 2.566 110 C HA 0.640 5.099 4.460 -0.000 0.000 0.393 110 C C 2.292 177.425 174.990 0.238 0.000 1.309 110 C CA 0.703 59.842 59.018 0.203 0.000 1.801 110 C CB -0.310 27.538 27.740 0.181 0.000 2.493 110 C HN 2.118 nan 8.230 nan 0.000 0.575 111 A N 4.683 127.712 122.820 0.348 0.000 1.948 111 A HA -0.087 4.233 4.320 -0.000 0.000 0.220 111 A C 1.594 179.026 177.584 -0.253 0.000 1.177 111 A CA 1.811 53.886 52.037 0.063 0.000 0.636 111 A CB -0.553 18.232 19.000 -0.358 0.000 0.815 111 A HN 0.903 nan 8.150 nan 0.000 0.449 112 F N -0.450 119.482 119.950 -0.029 0.000 2.187 112 F HA 0.053 4.580 4.527 -0.000 0.000 0.295 112 F C 2.101 177.890 175.800 -0.018 0.000 1.091 112 F CA 0.896 58.849 58.000 -0.078 0.000 1.308 112 F CB -0.492 38.440 39.000 -0.113 0.000 1.030 112 F HN 0.063 nan 8.300 nan 0.000 0.487 113 L N -0.066 121.266 121.223 0.181 0.000 2.083 113 L HA -0.239 4.101 4.340 -0.000 0.000 0.209 113 L C 2.124 179.032 176.870 0.064 0.000 1.083 113 L CA 1.081 55.985 54.840 0.106 0.000 0.752 113 L CB -0.666 41.448 42.059 0.093 0.000 0.899 113 L HN 0.153 nan 8.230 nan 0.000 0.433 114 N N 0.254 118.980 118.700 0.045 0.000 2.142 114 N HA -0.124 4.615 4.740 -0.000 0.000 0.186 114 N C 1.875 177.411 175.510 0.044 0.000 1.023 114 N CA 1.495 54.556 53.050 0.018 0.000 0.852 114 N CB -0.291 38.184 38.487 -0.021 0.000 0.998 114 N HN 0.297 nan 8.380 nan 0.000 0.424 115 A N 0.454 123.299 122.820 0.042 0.000 1.898 115 A HA -0.054 4.266 4.320 -0.000 0.000 0.216 115 A C 2.400 180.080 177.584 0.159 0.000 1.181 115 A CA 1.185 53.270 52.037 0.080 0.000 0.620 115 A CB -0.875 18.103 19.000 -0.036 0.000 0.819 115 A HN 0.145 nan 8.150 nan 0.000 0.442 116 V N -0.231 119.744 119.914 0.101 0.000 2.809 116 V HA -0.085 4.035 4.120 -0.000 0.000 0.256 116 V C 2.750 178.913 176.094 0.115 0.000 1.080 116 V CA 1.665 64.026 62.300 0.101 0.000 1.102 116 V CB -0.585 31.223 31.823 -0.024 0.000 0.705 116 V HN 0.595 nan 8.190 nan 0.000 0.475 117 A N -0.507 122.361 122.820 0.079 0.000 1.940 117 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 117 A C 2.062 179.662 177.584 0.025 0.000 1.176 117 A CA 2.016 54.082 52.037 0.049 0.000 0.631 117 A CB -0.353 18.663 19.000 0.026 0.000 0.814 117 A HN 0.690 nan 8.150 nan 0.000 0.446 118 E N -2.476 117.750 120.200 0.043 0.000 2.400 118 E HA 0.019 4.369 4.350 -0.000 0.000 0.195 118 E C -0.555 175.888 176.600 -0.261 0.000 1.012 118 E CA 0.268 56.627 56.400 -0.067 0.000 0.875 118 E CB 0.139 29.862 29.700 0.038 0.000 0.859 118 E HN 0.759 nan 8.360 nan 0.000 0.498 119 Y N 0.707 121.034 120.300 0.045 0.000 2.638 119 Y HA 0.190 4.740 4.550 -0.000 0.000 0.367 119 Y C -1.797 174.207 175.900 0.173 0.000 1.001 119 Y CA -1.931 56.179 58.100 0.017 0.000 1.133 119 Y CB 1.070 39.466 38.460 -0.106 0.000 1.199 119 Y HN 0.039 nan 8.280 nan 0.000 0.642 120 P HA -0.101 nan 4.420 nan 0.000 0.233 120 P C 0.205 177.511 177.300 0.009 0.000 1.167 120 P CA 0.772 64.000 63.100 0.214 0.000 0.770 120 P CB 0.432 32.180 31.700 0.080 0.000 0.837 121 D N 1.538 121.945 120.400 0.012 0.000 2.382 121 D HA 0.028 4.668 4.640 -0.000 0.000 0.259 121 D C -1.501 174.649 176.300 -0.249 0.000 1.224 121 D CA -1.995 51.968 54.000 -0.062 0.000 0.894 121 D CB 0.874 41.720 40.800 0.076 0.000 1.127 121 D HN 0.021 nan 8.370 nan 0.000 0.487 122 P HA -0.032 nan 4.420 nan 0.000 0.225 122 P C 0.696 177.940 177.300 -0.093 0.000 1.148 122 P CA 0.722 63.517 63.100 -0.508 0.000 0.779 122 P CB 0.223 31.752 31.700 -0.285 0.000 0.780 123 A N -1.676 121.131 122.820 -0.022 0.000 2.119 123 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 123 A C 1.209 178.838 177.584 0.074 0.000 1.152 123 A CA 0.395 52.451 52.037 0.031 0.000 0.708 123 A CB -1.198 17.815 19.000 0.022 0.000 0.805 123 A HN 0.171 nan 8.150 nan 0.000 0.460 124 H N 0.840 119.947 119.070 0.061 0.000 2.683 124 H HA 0.129 4.685 4.556 -0.000 0.000 0.339 124 H C -1.645 173.736 175.328 0.088 0.000 1.081 124 H CA -1.454 54.655 56.048 0.102 0.000 1.432 124 H CB 1.400 31.278 29.762 0.193 0.000 1.462 124 H HN 0.082 nan 8.280 nan 0.000 0.557 125 P HA -0.161 nan 4.420 nan 0.000 0.219 125 P C 1.601 178.969 177.300 0.113 0.000 1.146 125 P CA 0.653 63.752 63.100 -0.003 0.000 0.808 125 P CB 0.413 32.046 31.700 -0.111 0.000 0.779 126 V N 0.109 120.187 119.914 0.273 0.000 2.358 126 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 126 V C 2.747 178.908 176.094 0.111 0.000 1.047 126 V CA 1.774 64.088 62.300 0.023 0.000 1.035 126 V CB -1.525 30.024 31.823 -0.456 0.000 0.658 126 V HN 0.234 nan 8.190 nan 0.000 0.452 127 H N 0.757 119.914 119.070 0.144 0.000 2.321 127 H HA -0.114 4.442 4.556 -0.000 0.000 0.300 127 H C 2.592 177.984 175.328 0.107 0.000 1.087 127 H CA 1.982 58.112 56.048 0.138 0.000 1.319 127 H CB 0.157 30.017 29.762 0.163 0.000 1.379 127 H HN 0.339 nan 8.280 nan 0.000 0.501 128 R N -0.020 120.627 120.500 0.246 0.000 2.115 128 R HA -0.052 4.288 4.340 -0.000 0.000 0.230 128 R C 2.550 178.902 176.300 0.087 0.000 1.111 128 R CA 0.868 57.061 56.100 0.155 0.000 0.976 128 R CB -0.149 30.222 30.300 0.117 0.000 0.870 128 R HN 0.252 nan 8.270 nan 0.000 0.445 129 A N 0.751 123.616 122.820 0.075 0.000 1.898 129 A HA -0.099 4.221 4.320 -0.000 0.000 0.216 129 A C 2.347 179.969 177.584 0.064 0.000 1.181 129 A CA 1.222 53.296 52.037 0.061 0.000 0.620 129 A CB -0.478 18.556 19.000 0.056 0.000 0.819 129 A HN 0.097 nan 8.150 nan 0.000 0.442 130 V N 0.362 120.324 119.914 0.081 0.000 2.295 130 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 130 V C 2.566 178.651 176.094 -0.014 0.000 1.049 130 V CA 2.013 64.357 62.300 0.073 0.000 1.024 130 V CB -0.767 31.082 31.823 0.044 0.000 0.648 130 V HN 0.575 nan 8.190 nan 0.000 0.447 131 L N -0.076 121.138 121.223 -0.015 0.000 2.083 131 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 131 L C 2.716 179.604 176.870 0.031 0.000 1.083 131 L CA 1.463 56.312 54.840 0.014 0.000 0.752 131 L CB -0.861 41.228 42.059 0.051 0.000 0.899 131 L HN 0.381 nan 8.230 nan 0.000 0.433 132 A N -0.842 121.997 122.820 0.032 0.000 1.898 132 A HA -0.259 4.061 4.320 -0.000 0.000 0.216 132 A C 2.297 179.905 177.584 0.040 0.000 1.181 132 A CA 1.503 53.563 52.037 0.039 0.000 0.620 132 A CB -0.878 18.141 19.000 0.032 0.000 0.819 132 A HN 0.476 nan 8.150 nan 0.000 0.442 133 H N 0.022 119.009 119.070 -0.138 0.000 2.321 133 H HA -0.068 4.488 4.556 -0.000 0.000 0.300 133 H C 2.274 177.620 175.328 0.030 0.000 1.087 133 H CA 1.901 57.824 56.048 -0.209 0.000 1.319 133 H CB -0.070 29.156 29.762 -0.893 0.000 1.379 133 H HN 0.453 nan 8.280 nan 0.000 0.501 134 R N -0.014 120.483 120.500 -0.005 0.000 2.096 134 R HA -0.158 4.182 4.340 -0.000 0.000 0.235 134 R C 2.581 178.914 176.300 0.055 0.000 1.127 134 R CA 1.584 57.718 56.100 0.057 0.000 0.968 134 R CB -0.164 30.180 30.300 0.073 0.000 0.861 134 R HN 0.302 nan 8.270 nan 0.000 0.440 135 Q N 0.012 119.839 119.800 0.045 0.000 2.119 135 Q HA -0.187 4.153 4.340 -0.000 0.000 0.201 135 Q C 1.635 177.641 176.000 0.009 0.000 0.972 135 Q CA 1.570 57.388 55.803 0.026 0.000 0.847 135 Q CB -0.327 28.433 28.738 0.038 0.000 0.903 135 Q HN 0.470 nan 8.270 nan 0.000 0.433 136 W N -0.224 121.013 121.300 -0.105 0.000 2.338 136 W HA -0.243 4.416 4.660 -0.000 0.000 0.304 136 W C 1.633 178.101 176.519 -0.085 0.000 1.212 136 W CA 1.683 58.963 57.345 -0.109 0.000 1.264 136 W CB -0.717 28.654 29.460 -0.149 0.000 1.142 136 W HN 0.234 nan 8.180 nan 0.000 0.512 137 F N 0.823 120.382 119.950 -0.651 0.000 2.146 137 F HA -0.149 4.378 4.527 -0.000 0.000 0.298 137 F C 2.175 177.644 175.800 -0.551 0.000 1.096 137 F CA 2.008 59.448 58.000 -0.932 0.000 1.275 137 F CB -1.135 37.584 39.000 -0.468 0.000 1.008 137 F HN -0.026 nan 8.300 nan 0.000 0.480 138 L N 0.676 121.685 121.223 -0.357 0.000 2.046 138 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 138 L C 1.939 178.587 176.870 -0.369 0.000 1.077 138 L CA 2.125 56.766 54.840 -0.332 0.000 0.747 138 L CB -1.172 40.812 42.059 -0.124 0.000 0.896 138 L HN 0.037 nan 8.230 nan 0.000 0.432 139 D N -1.027 119.178 120.400 -0.326 0.000 2.117 139 D HA -0.163 4.477 4.640 -0.000 0.000 0.197 139 D C 2.074 178.161 176.300 -0.354 0.000 0.987 139 D CA 1.839 55.677 54.000 -0.269 0.000 0.829 139 D CB -0.344 40.347 40.800 -0.182 0.000 0.961 139 D HN 0.389 nan 8.370 nan 0.000 0.460 140 T N 0.702 114.912 114.554 -0.573 0.000 2.674 140 T HA -0.123 4.227 4.350 -0.000 0.000 0.265 140 T C 2.243 176.661 174.700 -0.470 0.000 1.039 140 T CA 1.901 63.667 62.100 -0.557 0.000 1.150 140 T CB -0.351 68.002 68.868 -0.858 0.000 0.864 140 T HN 0.178 nan 8.240 nan 0.000 0.427 141 V N 0.072 119.609 119.914 -0.628 0.000 2.667 141 V HA -0.074 4.046 4.120 -0.000 0.000 0.252 141 V C 2.334 178.248 176.094 -0.300 0.000 1.065 141 V CA 1.715 63.727 62.300 -0.479 0.000 1.083 141 V CB -1.623 29.826 31.823 -0.623 0.000 0.692 141 V HN 0.354 nan 8.190 nan 0.000 0.468 142 T N 0.651 115.037 114.554 -0.280 0.000 2.708 142 T HA -0.213 4.137 4.350 -0.000 0.000 0.266 142 T C 1.802 176.414 174.700 -0.146 0.000 1.037 142 T CA 2.222 64.214 62.100 -0.179 0.000 1.146 142 T CB -0.292 68.484 68.868 -0.154 0.000 0.865 142 T HN 0.766 nan 8.240 nan 0.000 0.435 143 E N 0.533 120.638 120.200 -0.158 0.000 2.110 143 E HA -0.092 4.258 4.350 -0.000 0.000 0.193 143 E C 2.128 178.665 176.600 -0.105 0.000 0.988 143 E CA 0.779 57.110 56.400 -0.116 0.000 0.804 143 E CB -0.213 29.421 29.700 -0.111 0.000 0.745 143 E HN 0.434 nan 8.360 nan 0.000 0.458 144 L N 0.315 121.461 121.223 -0.129 0.000 2.017 144 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 144 L C 2.560 179.375 176.870 -0.091 0.000 1.073 144 L CA 0.969 55.747 54.840 -0.103 0.000 0.745 144 L CB -0.381 41.608 42.059 -0.116 0.000 0.894 144 L HN 0.252 nan 8.230 nan 0.000 0.432 145 L N -0.405 120.755 121.223 -0.106 0.000 2.141 145 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 145 L C 2.786 179.614 176.870 -0.070 0.000 1.094 145 L CA 0.872 55.659 54.840 -0.089 0.000 0.763 145 L CB -0.660 41.341 42.059 -0.097 0.000 0.908 145 L HN 0.225 nan 8.230 nan 0.000 0.437 146 A N -0.562 122.217 122.820 -0.070 0.000 2.076 146 A HA -0.226 4.094 4.320 -0.000 0.000 0.220 146 A C 2.115 179.671 177.584 -0.046 0.000 1.160 146 A CA 1.460 53.465 52.037 -0.054 0.000 0.653 146 A CB -0.306 18.661 19.000 -0.054 0.000 0.801 146 A HN 0.540 nan 8.150 nan 0.000 0.455 147 Q N -1.171 118.600 119.800 -0.049 0.000 2.356 147 Q HA 0.151 4.490 4.340 -0.000 0.000 0.205 147 Q C 1.480 177.457 176.000 -0.038 0.000 0.901 147 Q CA 0.316 56.095 55.803 -0.040 0.000 0.938 147 Q CB 0.465 29.180 28.738 -0.039 0.000 1.081 147 Q HN 0.487 nan 8.270 nan 0.000 0.517 148 V N -0.533 119.354 119.914 -0.045 0.000 2.599 148 V HA 0.097 4.216 4.120 -0.000 0.000 0.245 148 V C 1.041 177.112 176.094 -0.039 0.000 1.046 148 V CA 1.338 63.612 62.300 -0.044 0.000 1.065 148 V CB 0.385 32.176 31.823 -0.054 0.000 0.703 148 V HN 0.333 nan 8.190 nan 0.000 0.464 149 G N -1.418 107.359 108.800 -0.038 0.000 3.140 149 G HA2 0.355 4.315 3.960 -0.000 0.000 0.271 149 G HA3 0.355 4.315 3.960 -0.000 0.000 0.271 149 G C -0.366 174.517 174.900 -0.028 0.000 1.370 149 G CA -0.088 44.992 45.100 -0.032 0.000 1.014 149 G HN 0.055 nan 8.290 nan 0.000 0.541 150 D N -0.359 120.027 120.400 -0.024 0.000 2.277 150 D HA 0.078 4.717 4.640 -0.000 0.000 0.208 150 D C 1.684 177.971 176.300 -0.022 0.000 0.962 150 D CA 0.761 54.748 54.000 -0.021 0.000 0.865 150 D CB 0.056 40.845 40.800 -0.018 0.000 0.939 150 D HN 0.394 nan 8.370 nan 0.000 0.510 151 G N 1.034 109.820 108.800 -0.023 0.000 2.588 151 G HA2 0.117 4.077 3.960 -0.000 0.000 0.278 151 G HA3 0.117 4.077 3.960 -0.000 0.000 0.278 151 G C 0.523 175.407 174.900 -0.027 0.000 1.307 151 G CA -0.173 44.914 45.100 -0.023 0.000 1.016 151 G HN 0.005 nan 8.290 nan 0.000 0.503 152 D N -2.429 117.955 120.400 -0.027 0.000 2.349 152 D HA 0.153 4.793 4.640 -0.000 0.000 0.224 152 D C 1.702 177.978 176.300 -0.040 0.000 1.029 152 D CA 0.758 54.739 54.000 -0.031 0.000 0.879 152 D CB -0.257 40.527 40.800 -0.027 0.000 0.906 152 D HN 1.028 nan 8.370 nan 0.000 0.528 153 G N -0.157 108.619 108.800 -0.040 0.000 2.189 153 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.267 153 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.267 153 G C 1.129 175.999 174.900 -0.050 0.000 0.975 153 G CA 0.600 45.670 45.100 -0.050 0.000 0.644 153 G HN 0.358 nan 8.290 nan 0.000 0.537 154 V N 0.698 120.589 119.914 -0.039 0.000 2.270 154 V HA -0.013 4.107 4.120 -0.000 0.000 0.245 154 V C 3.233 179.313 176.094 -0.023 0.000 1.043 154 V CA 3.017 65.295 62.300 -0.037 0.000 1.014 154 V CB -1.096 30.709 31.823 -0.030 0.000 0.645 154 V HN 0.876 nan 8.190 nan 0.000 0.447 155 A N -0.061 122.753 122.820 -0.011 0.000 1.902 155 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 155 A C 2.401 180.007 177.584 0.037 0.000 1.181 155 A CA 2.177 54.218 52.037 0.007 0.000 0.623 155 A CB -0.828 18.176 19.000 0.006 0.000 0.818 155 A HN 0.582 nan 8.150 nan 0.000 0.443 156 A N -0.532 122.301 122.820 0.022 0.000 1.933 156 A HA 0.134 4.453 4.320 -0.000 0.000 0.218 156 A C 2.398 179.983 177.584 0.002 0.000 1.175 156 A CA 1.898 53.950 52.037 0.024 0.000 0.628 156 A CB -1.335 17.648 19.000 -0.027 0.000 0.814 156 A HN 0.719 nan 8.150 nan 0.000 0.444 157 G N -0.576 108.202 108.800 -0.037 0.000 2.418 157 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.217 157 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.217 157 G C 1.761 176.641 174.900 -0.033 0.000 1.158 157 G CA 0.886 45.937 45.100 -0.080 0.000 0.771 157 G HN 0.559 nan 8.290 nan 0.000 0.545 158 R N -0.950 119.554 120.500 0.005 0.000 2.096 158 R HA -0.067 4.273 4.340 -0.000 0.000 0.235 158 R C 2.385 178.749 176.300 0.107 0.000 1.127 158 R CA 1.199 57.321 56.100 0.038 0.000 0.968 158 R CB -0.394 29.919 30.300 0.021 0.000 0.861 158 R HN 0.385 nan 8.270 nan 0.000 0.440 159 H N 0.823 119.890 119.070 -0.005 0.000 2.326 159 H HA -0.078 4.478 4.556 -0.000 0.000 0.301 159 H C 1.835 177.181 175.328 0.031 0.000 1.081 159 H CA 1.365 57.418 56.048 0.008 0.000 1.334 159 H CB -0.229 29.526 29.762 -0.011 0.000 1.385 159 H HN 0.072 nan 8.280 nan 0.000 0.504 160 L N 0.645 121.921 121.223 0.089 0.000 2.046 160 L HA -0.052 4.288 4.340 -0.000 0.000 0.208 160 L C 1.132 178.116 176.870 0.190 0.000 1.077 160 L CA 0.946 55.816 54.840 0.050 0.000 0.747 160 L CB -0.687 41.352 42.059 -0.034 0.000 0.896 160 L HN 0.006 nan 8.230 nan 0.000 0.432 164 R N 1.577 122.309 120.500 0.387 0.000 2.083 164 R HA -0.168 4.171 4.340 -0.000 0.000 0.237 164 R C 1.161 177.460 176.300 -0.001 0.000 1.137 164 R CA 2.511 58.672 56.100 0.101 0.000 0.951 164 R CB -0.290 30.165 30.300 0.258 0.000 0.851 164 R HN 0.343 nan 8.270 nan 0.000 0.434 165 D N -0.519 119.937 120.400 0.093 0.000 2.117 165 D HA -0.094 4.545 4.640 -0.000 0.000 0.197 165 D C 1.766 178.098 176.300 0.052 0.000 0.987 165 D CA 1.651 55.694 54.000 0.071 0.000 0.829 165 D CB -0.624 40.233 40.800 0.095 0.000 0.961 165 D HN 0.508 nan 8.370 nan 0.000 0.460 166 G N 0.883 109.724 108.800 0.068 0.000 2.422 166 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.218 166 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.218 166 G C 0.880 175.797 174.900 0.029 0.000 1.146 166 G CA 0.926 46.059 45.100 0.055 0.000 0.769 166 G HN 0.486 nan 8.290 nan 0.000 0.547 170 A N 0.327 123.201 122.820 0.090 0.000 2.147 170 A HA 0.450 4.770 4.320 -0.000 0.000 0.211 170 A C 2.057 179.753 177.584 0.186 0.000 1.160 170 A CA 1.691 53.790 52.037 0.104 0.000 0.781 170 A CB -0.814 18.206 19.000 0.034 0.000 0.842 170 A HN 1.266 nan 8.150 nan 0.000 0.475 171 G N -0.014 108.927 108.800 0.235 0.000 2.462 171 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.220 171 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.220 171 G C 1.394 176.517 174.900 0.371 0.000 1.121 171 G CA 1.525 46.792 45.100 0.279 0.000 0.758 171 G HN 0.974 nan 8.290 nan 0.000 0.559 172 C N -1.177 118.322 119.300 0.331 0.000 2.906 172 C HA 0.635 5.094 4.460 -0.000 0.000 0.274 172 C C 1.765 176.829 174.990 0.123 0.000 1.257 172 C CA -0.551 58.584 59.018 0.195 0.000 1.695 172 C CB -0.876 26.874 27.740 0.017 0.000 1.958 172 C HN 0.212 nan 8.230 nan 0.000 0.619 173 L N -1.471 119.846 121.223 0.158 0.000 2.858 173 L HA 0.534 4.874 4.340 -0.000 0.000 0.251 173 L C -0.129 176.896 176.870 0.258 0.000 1.149 173 L CA 0.261 55.194 54.840 0.154 0.000 0.955 173 L CB 0.246 42.381 42.059 0.126 0.000 1.289 173 L HN 0.318 nan 8.230 nan 0.000 0.542 174 F N -0.354 119.624 119.950 0.047 0.000 2.693 174 F HA 0.279 4.806 4.527 -0.000 0.000 0.309 174 F C -0.731 175.092 175.800 0.039 0.000 1.129 174 F CA -1.302 56.721 58.000 0.038 0.000 0.948 174 F CB 1.291 40.313 39.000 0.037 0.000 1.315 174 F HN -0.212 nan 8.300 nan 0.000 0.447 175 D N 4.683 124.865 120.400 -0.363 0.000 2.554 175 D HA 0.045 4.685 4.640 -0.000 0.000 0.251 175 D C -1.855 174.472 176.300 0.045 0.000 1.213 175 D CA -0.923 52.973 54.000 -0.175 0.000 0.900 175 D CB 1.311 41.931 40.800 -0.300 0.000 1.135 175 D HN 0.177 nan 8.370 nan 0.000 0.522 176 P HA -0.116 nan 4.420 nan 0.000 0.220 176 P C 1.116 178.436 177.300 0.034 0.000 1.148 176 P CA 0.819 63.946 63.100 0.045 0.000 0.803 176 P CB 0.248 31.952 31.700 0.006 0.000 0.782 177 E N -0.053 120.164 120.200 0.028 0.000 2.072 177 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 177 E C 1.890 178.531 176.600 0.069 0.000 0.985 177 E CA 0.858 57.278 56.400 0.033 0.000 0.801 177 E CB -0.548 29.161 29.700 0.016 0.000 0.750 177 E HN 0.132 nan 8.360 nan 0.000 0.452 178 L N 0.257 121.539 121.223 0.099 0.000 2.056 178 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 178 L C 2.537 179.523 176.870 0.193 0.000 1.078 178 L CA 0.625 55.563 54.840 0.162 0.000 0.749 178 L CB -0.366 41.844 42.059 0.251 0.000 0.901 178 L HN 0.116 nan 8.230 nan 0.000 0.433 179 V N -0.628 119.420 119.914 0.223 0.000 2.287 179 V HA -0.300 3.820 4.120 -0.000 0.000 0.248 179 V C 2.603 178.782 176.094 0.142 0.000 1.053 179 V CA 2.150 64.550 62.300 0.167 0.000 1.027 179 V CB -0.484 31.426 31.823 0.144 0.000 0.646 179 V HN 0.386 nan 8.190 nan 0.000 0.447 180 S N -0.805 114.960 115.700 0.109 0.000 2.368 180 S HA -0.251 4.219 4.470 -0.000 0.000 0.225 180 S C 2.004 176.707 174.600 0.172 0.000 1.030 180 S CA 1.750 60.030 58.200 0.133 0.000 0.999 180 S CB -0.302 62.937 63.200 0.066 0.000 0.844 180 S HN 0.764 nan 8.310 nan 0.000 0.459 181 E N 0.743 121.017 120.200 0.123 0.000 2.058 181 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 181 E C 1.822 178.495 176.600 0.121 0.000 0.997 181 E CA 1.606 58.068 56.400 0.102 0.000 0.801 181 E CB -0.190 29.553 29.700 0.072 0.000 0.746 181 E HN 0.413 nan 8.360 nan 0.000 0.450 182 T N 0.651 115.284 114.554 0.131 0.000 2.746 182 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 182 T C 1.388 176.202 174.700 0.190 0.000 1.039 182 T CA 1.347 63.527 62.100 0.134 0.000 1.142 182 T CB -0.480 68.453 68.868 0.108 0.000 0.866 182 T HN 0.261 nan 8.240 nan 0.000 0.444 183 F N 1.839 121.826 119.950 0.062 0.000 2.102 183 F HA -0.013 4.513 4.527 -0.000 0.000 0.298 183 F C 1.924 177.752 175.800 0.047 0.000 1.105 183 F CA 1.101 59.131 58.000 0.050 0.000 1.239 183 F CB -0.611 38.408 39.000 0.031 0.000 0.991 183 F HN 0.046 nan 8.300 nan 0.000 0.474 184 L N -0.419 120.758 121.223 -0.076 0.000 2.083 184 L HA -0.267 4.073 4.340 -0.000 0.000 0.209 184 L C 2.772 179.556 176.870 -0.144 0.000 1.083 184 L CA 1.723 56.452 54.840 -0.186 0.000 0.752 184 L CB -1.209 40.843 42.059 -0.011 0.000 0.899 184 L HN 0.346 nan 8.230 nan 0.000 0.433 185 H N 0.401 119.404 119.070 -0.111 0.000 2.353 185 H HA -0.143 4.413 4.556 -0.000 0.000 0.300 185 H C 2.013 177.265 175.328 -0.126 0.000 1.090 185 H CA 1.752 57.747 56.048 -0.088 0.000 1.327 185 H CB 0.072 29.813 29.762 -0.035 0.000 1.383 185 H HN 0.318 nan 8.280 nan 0.000 0.508 186 G N 0.490 109.219 108.800 -0.118 0.000 2.418 186 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.217 186 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.217 186 G C 1.970 176.662 174.900 -0.347 0.000 1.158 186 G CA 1.092 46.074 45.100 -0.197 0.000 0.771 186 G HN 0.366 nan 8.290 nan 0.000 0.545 187 V N 0.770 120.416 119.914 -0.446 0.000 2.343 187 V HA -0.140 3.980 4.120 -0.000 0.000 0.247 187 V C 2.826 178.734 176.094 -0.310 0.000 1.051 187 V CA 1.970 64.014 62.300 -0.427 0.000 1.036 187 V CB -0.326 31.178 31.823 -0.532 0.000 0.654 187 V HN 0.292 nan 8.190 nan 0.000 0.451 188 E N 0.648 120.674 120.200 -0.289 0.000 2.118 188 E HA -0.176 4.174 4.350 -0.000 0.000 0.195 188 E C 2.348 178.799 176.600 -0.250 0.000 0.992 188 E CA 1.531 57.790 56.400 -0.236 0.000 0.804 188 E CB -0.749 28.825 29.700 -0.210 0.000 0.741 188 E HN 0.626 nan 8.360 nan 0.000 0.458 189 G N 0.875 109.480 108.800 -0.325 0.000 2.418 189 G HA2 -0.199 3.760 3.960 -0.000 0.000 0.217 189 G HA3 -0.199 3.760 3.960 -0.000 0.000 0.217 189 G C 1.856 176.624 174.900 -0.219 0.000 1.158 189 G CA 0.900 45.840 45.100 -0.268 0.000 0.771 189 G HN 0.196 nan 8.290 nan 0.000 0.545 190 V N 0.942 120.683 119.914 -0.289 0.000 2.343 190 V HA -0.132 3.988 4.120 -0.000 0.000 0.247 190 V C 2.912 178.903 176.094 -0.172 0.000 1.051 190 V CA 1.422 63.556 62.300 -0.278 0.000 1.036 190 V CB -0.445 31.156 31.823 -0.371 0.000 0.654 190 V HN 0.337 nan 8.190 nan 0.000 0.451 191 L N -0.615 120.508 121.223 -0.167 0.000 2.046 191 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 191 L C 2.738 179.550 176.870 -0.097 0.000 1.077 191 L CA 1.764 56.531 54.840 -0.121 0.000 0.747 191 L CB -0.513 41.475 42.059 -0.117 0.000 0.896 191 L HN 0.218 nan 8.230 nan 0.000 0.432 192 R N -0.120 120.317 120.500 -0.104 0.000 2.092 192 R HA -0.157 4.183 4.340 -0.000 0.000 0.231 192 R C 1.887 178.151 176.300 -0.061 0.000 1.119 192 R CA 1.489 57.541 56.100 -0.079 0.000 0.970 192 R CB -0.041 30.206 30.300 -0.089 0.000 0.864 192 R HN 0.321 nan 8.270 nan 0.000 0.440 193 D N -0.474 119.887 120.400 -0.065 0.000 2.117 193 D HA -0.140 4.500 4.640 -0.000 0.000 0.198 193 D C 1.842 178.123 176.300 -0.032 0.000 0.982 193 D CA 1.606 55.584 54.000 -0.037 0.000 0.828 193 D CB -0.120 40.668 40.800 -0.020 0.000 0.967 193 D HN 0.253 nan 8.370 nan 0.000 0.464 194 V N -1.523 118.364 119.914 -0.045 0.000 2.871 194 V HA 0.002 4.122 4.120 -0.000 0.000 0.256 194 V C 1.832 177.904 176.094 -0.037 0.000 1.082 194 V CA 1.210 63.486 62.300 -0.039 0.000 1.105 194 V CB -0.287 31.506 31.823 -0.050 0.000 0.713 194 V HN -0.077 nan 8.190 nan 0.000 0.473 195 S N -0.873 114.803 115.700 -0.040 0.000 2.562 195 S HA 0.187 4.657 4.470 -0.000 0.000 0.221 195 S C 0.374 174.957 174.600 -0.028 0.000 0.975 195 S CA 0.519 58.698 58.200 -0.035 0.000 0.918 195 S CB -0.374 62.802 63.200 -0.039 0.000 0.772 195 S HN 0.797 nan 8.310 nan 0.000 0.531 196 E N 0.000 120.184 120.200 -0.026 0.000 2.725 196 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 196 E CA 0.000 56.388 56.400 -0.021 0.000 0.976 196 E CB 0.000 29.690 29.700 -0.017 0.000 0.812 196 E HN 0.000 nan 8.360 nan 0.000 0.440