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 3g4s_1_M DATA FIRST_RESID 1 DATA SEQUENCE ARSAYSYIRD AWKNPGDGQL AELQWQRQQE WRNEGAVERI ERPTRLDKAR DATA SEQUENCE SQGYKAKQGV IVARVSVRKG SARKRRHKAG RRSKRQGVTR ITRRKDIQRV DATA SEQUENCE AEERASRTFP NLRVLNSYSV GQDGRQKWHE VILIDPNHPA IQNDDDLSWI DATA SEQUENCE CADDQADRVF RGLTGAGRRN RGLSGKGKGS EKTRPSLRSN GGKG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.602 177.584 0.031 0.000 1.274 1 A CA 0.000 52.053 52.037 0.026 0.000 0.836 1 A CB 0.000 19.021 19.000 0.034 0.000 0.831 2 R N 0.490 121.019 120.500 0.049 0.000 2.738 2 R HA 0.438 4.778 4.340 0.000 0.000 0.268 2 R C 0.611 176.965 176.300 0.090 0.000 1.062 2 R CA 0.623 56.749 56.100 0.043 0.000 1.158 2 R CB 0.503 30.799 30.300 -0.008 0.000 1.046 2 R HN 0.896 nan 8.270 nan 0.000 0.493 3 S N 0.394 116.132 115.700 0.064 0.000 2.616 3 S HA 0.306 4.776 4.470 0.000 0.000 0.277 3 S C 0.999 175.680 174.600 0.135 0.000 1.234 3 S CA -0.413 57.796 58.200 0.016 0.000 1.028 3 S CB 1.887 65.084 63.200 -0.005 0.000 0.988 3 S HN 0.686 nan 8.310 nan 0.000 0.522 4 A N 1.028 123.828 122.820 -0.034 0.000 2.070 4 A HA 0.039 4.359 4.320 0.000 0.000 0.220 4 A C 1.634 179.362 177.584 0.240 0.000 1.159 4 A CA 0.911 52.997 52.037 0.082 0.000 0.656 4 A CB -1.177 17.752 19.000 -0.118 0.000 0.800 4 A HN 0.937 nan 8.150 nan 0.000 0.453 5 Y N 0.788 121.188 120.300 0.166 0.000 2.200 5 Y HA -0.207 4.343 4.550 0.000 0.000 0.290 5 Y C 2.954 178.918 175.900 0.107 0.000 1.137 5 Y CA 0.920 59.088 58.100 0.113 0.000 1.163 5 Y CB -0.232 38.266 38.460 0.063 0.000 0.988 5 Y HN 0.484 nan 8.280 nan 0.000 0.518 6 S N -0.663 115.179 115.700 0.237 0.000 2.537 6 S HA -0.196 4.274 4.470 0.000 0.000 0.240 6 S C 1.037 175.594 174.600 -0.072 0.000 0.981 6 S CA 0.880 59.102 58.200 0.036 0.000 0.948 6 S CB -0.851 62.296 63.200 -0.089 0.000 0.759 6 S HN 0.498 nan 8.310 nan 0.000 0.531 7 Y N 0.536 120.893 120.300 0.094 0.000 2.462 7 Y HA 0.454 5.004 4.550 0.000 0.000 0.261 7 Y C 1.745 177.709 175.900 0.107 0.000 1.146 7 Y CA -0.167 57.980 58.100 0.078 0.000 1.283 7 Y CB -0.066 38.427 38.460 0.054 0.000 1.090 7 Y HN 0.301 nan 8.280 nan 0.000 0.526 8 I N -1.251 119.484 120.570 0.275 0.000 2.927 8 I HA -0.043 4.127 4.170 0.000 0.000 0.268 8 I C 2.422 178.716 176.117 0.295 0.000 1.153 8 I CA 0.420 61.893 61.300 0.288 0.000 1.459 8 I CB -0.117 38.033 38.000 0.250 0.000 1.149 8 I HN -0.063 nan 8.210 nan 0.000 0.443 9 R N 1.154 121.762 120.500 0.181 0.000 2.073 9 R HA -0.198 4.142 4.340 0.000 0.000 0.234 9 R C 2.007 178.387 176.300 0.134 0.000 1.134 9 R CA 1.760 57.938 56.100 0.130 0.000 0.952 9 R CB -0.155 30.181 30.300 0.060 0.000 0.850 9 R HN 0.283 nan 8.270 nan 0.000 0.433 10 D N -0.577 119.872 120.400 0.082 0.000 2.269 10 D HA -0.072 4.568 4.640 0.000 0.000 0.208 10 D C 1.357 177.695 176.300 0.064 0.000 0.963 10 D CA 0.964 54.989 54.000 0.041 0.000 0.864 10 D CB 0.315 41.094 40.800 -0.035 0.000 0.936 10 D HN 0.384 nan 8.370 nan 0.000 0.505 11 A N -0.309 122.574 122.820 0.104 0.000 1.903 11 A HA -0.094 4.226 4.320 0.000 0.000 0.213 11 A C 1.665 179.220 177.584 -0.047 0.000 1.185 11 A CA 0.318 52.372 52.037 0.029 0.000 0.628 11 A CB -0.989 18.037 19.000 0.044 0.000 0.830 11 A HN 0.259 nan 8.150 nan 0.000 0.446 12 W N 0.640 121.957 121.300 0.028 0.000 3.077 12 W HA 0.158 4.818 4.660 0.000 0.000 0.245 12 W C 1.763 178.298 176.519 0.026 0.000 1.316 12 W CA 0.617 57.980 57.345 0.030 0.000 1.537 12 W CB 0.177 29.653 29.460 0.026 0.000 1.131 12 W HN 0.263 nan 8.180 nan 0.000 0.695 13 K N -0.116 120.376 120.400 0.153 0.000 2.296 13 K HA -0.025 4.295 4.320 0.000 0.000 0.200 13 K C 0.365 176.999 176.600 0.057 0.000 1.048 13 K CA 0.725 57.073 56.287 0.102 0.000 0.966 13 K CB 0.014 32.552 32.500 0.063 0.000 0.754 13 K HN -0.052 nan 8.250 nan 0.000 0.466 14 N N 0.797 119.500 118.700 0.005 0.000 2.750 14 N HA 0.100 4.840 4.740 0.000 0.000 0.253 14 N C -2.669 172.768 175.510 -0.123 0.000 1.408 14 N CA -0.869 52.160 53.050 -0.035 0.000 0.780 14 N CB 1.627 40.093 38.487 -0.034 0.000 1.191 14 N HN -0.025 nan 8.380 nan 0.000 0.511 15 P HA 0.151 nan 4.420 nan 0.000 0.261 15 P C 0.567 177.743 177.300 -0.207 0.000 1.650 15 P CA 0.304 63.201 63.100 -0.339 0.000 0.846 15 P CB -0.300 31.162 31.700 -0.397 0.000 1.758 16 G N -0.571 108.145 108.800 -0.140 0.000 4.541 16 G HA2 0.054 4.014 3.960 0.000 0.000 0.246 16 G HA3 0.054 4.014 3.960 0.000 0.000 0.246 16 G C -0.781 174.070 174.900 -0.082 0.000 1.034 16 G CA -0.220 44.826 45.100 -0.089 0.000 0.818 16 G HN 0.099 nan 8.290 nan 0.000 0.359 17 D N 0.841 121.184 120.400 -0.096 0.000 2.549 17 D HA 0.554 5.194 4.640 0.000 0.000 0.251 17 D C 0.912 177.161 176.300 -0.085 0.000 1.153 17 D CA 0.786 54.740 54.000 -0.077 0.000 0.861 17 D CB 1.608 42.374 40.800 -0.057 0.000 1.207 17 D HN 0.531 nan 8.370 nan 0.000 0.543 18 G N 2.513 111.265 108.800 -0.080 0.000 2.520 18 G HA2 -0.328 3.632 3.960 0.000 0.000 0.248 18 G HA3 -0.328 3.632 3.960 0.000 0.000 0.248 18 G C 0.862 175.711 174.900 -0.084 0.000 1.161 18 G CA -0.057 44.998 45.100 -0.075 0.000 0.946 18 G HN 0.460 nan 8.290 nan 0.000 0.565 19 Q N -0.578 119.178 119.800 -0.073 0.000 2.170 19 Q HA 0.020 4.360 4.340 0.000 0.000 0.203 19 Q C 2.729 178.673 176.000 -0.093 0.000 0.976 19 Q CA 1.611 57.372 55.803 -0.069 0.000 0.858 19 Q CB -0.108 28.603 28.738 -0.044 0.000 0.907 19 Q HN 0.451 nan 8.270 nan 0.000 0.433 20 L N 0.008 121.146 121.223 -0.140 0.000 2.240 20 L HA 0.041 4.381 4.340 0.000 0.000 0.211 20 L C 1.992 178.740 176.870 -0.203 0.000 1.106 20 L CA 1.264 55.971 54.840 -0.221 0.000 0.793 20 L CB -0.509 41.316 42.059 -0.389 0.000 0.927 20 L HN 0.055 nan 8.230 nan 0.000 0.446 21 A N -0.890 121.838 122.820 -0.154 0.000 1.873 21 A HA -0.236 4.084 4.320 0.000 0.000 0.215 21 A C 2.315 179.858 177.584 -0.069 0.000 1.186 21 A CA 1.759 53.728 52.037 -0.113 0.000 0.616 21 A CB -0.562 18.374 19.000 -0.106 0.000 0.823 21 A HN 0.515 nan 8.150 nan 0.000 0.442 22 E N -0.667 119.486 120.200 -0.079 0.000 2.208 22 E HA -0.031 4.319 4.350 0.000 0.000 0.193 22 E C 1.889 178.499 176.600 0.017 0.000 0.988 22 E CA 0.303 56.672 56.400 -0.050 0.000 0.828 22 E CB -0.082 29.569 29.700 -0.082 0.000 0.763 22 E HN 0.617 nan 8.360 nan 0.000 0.478 23 L N 0.446 121.644 121.223 -0.041 0.000 2.023 23 L HA -0.155 4.185 4.340 0.000 0.000 0.205 23 L C 2.382 179.181 176.870 -0.118 0.000 1.073 23 L CA 0.914 55.715 54.840 -0.065 0.000 0.745 23 L CB -0.139 41.871 42.059 -0.082 0.000 0.900 23 L HN 0.177 nan 8.230 nan 0.000 0.435 24 Q N -1.239 118.476 119.800 -0.141 0.000 2.291 24 Q HA -0.257 4.083 4.340 0.000 0.000 0.206 24 Q C 1.744 177.662 176.000 -0.137 0.000 0.976 24 Q CA 1.366 57.043 55.803 -0.211 0.000 0.875 24 Q CB -0.254 28.384 28.738 -0.167 0.000 0.927 24 Q HN 0.602 nan 8.270 nan 0.000 0.450 25 W N 1.613 122.792 121.300 -0.202 0.000 2.418 25 W HA -0.121 4.539 4.660 0.000 0.000 0.292 25 W C 1.918 178.331 176.519 -0.177 0.000 1.213 25 W CA 1.204 58.459 57.345 -0.151 0.000 1.283 25 W CB 0.167 29.564 29.460 -0.106 0.000 1.119 25 W HN 0.139 nan 8.180 nan 0.000 0.542 26 Q N -0.121 119.671 119.800 -0.014 0.000 2.020 26 Q HA -0.132 4.208 4.340 0.000 0.000 0.198 26 Q C 2.264 178.051 176.000 -0.355 0.000 0.974 26 Q CA 1.599 57.301 55.803 -0.167 0.000 0.829 26 Q CB -0.403 28.320 28.738 -0.026 0.000 0.894 26 Q HN 0.215 nan 8.270 nan 0.000 0.433 27 R N 0.756 120.970 120.500 -0.476 0.000 2.091 27 R HA -0.183 4.157 4.340 0.000 0.000 0.238 27 R C 2.236 177.850 176.300 -1.143 0.000 1.136 27 R CA 1.593 57.179 56.100 -0.856 0.000 0.959 27 R CB -0.165 29.416 30.300 -1.198 0.000 0.856 27 R HN 0.332 nan 8.270 nan 0.000 0.437 28 Q N 0.185 119.418 119.800 -0.945 0.000 2.291 28 Q HA -0.188 4.152 4.340 0.000 0.000 0.206 28 Q C 1.975 177.804 176.000 -0.284 0.000 0.976 28 Q CA 1.104 56.518 55.803 -0.649 0.000 0.875 28 Q CB 0.062 28.565 28.738 -0.391 0.000 0.927 28 Q HN 0.486 nan 8.270 nan 0.000 0.450 29 Q N 0.238 119.837 119.800 -0.334 0.000 2.167 29 Q HA -0.155 4.185 4.340 0.000 0.000 0.202 29 Q C 1.401 177.336 176.000 -0.110 0.000 0.970 29 Q CA 1.041 56.706 55.803 -0.229 0.000 0.855 29 Q CB 0.211 28.755 28.738 -0.323 0.000 0.911 29 Q HN 0.441 nan 8.270 nan 0.000 0.438 30 E N -0.907 119.218 120.200 -0.126 0.000 2.190 30 E HA -0.094 4.256 4.350 0.000 0.000 0.191 30 E C 1.485 178.188 176.600 0.171 0.000 0.978 30 E CA 0.187 56.589 56.400 0.004 0.000 0.839 30 E CB 0.144 29.836 29.700 -0.013 0.000 0.787 30 E HN 0.373 nan 8.360 nan 0.000 0.473 31 W N 1.463 122.689 121.300 -0.123 0.000 2.388 31 W HA 0.010 4.670 4.660 0.000 0.000 0.294 31 W C 1.992 178.633 176.519 0.203 0.000 1.212 31 W CA 0.435 57.717 57.345 -0.105 0.000 1.271 31 W CB -0.550 28.542 29.460 -0.612 0.000 1.126 31 W HN 0.011 nan 8.180 nan 0.000 0.535 32 R N -0.051 120.720 120.500 0.452 0.000 2.148 32 R HA -0.105 4.235 4.340 0.000 0.000 0.227 32 R C 1.610 178.049 176.300 0.232 0.000 1.103 32 R CA 1.194 57.537 56.100 0.405 0.000 0.983 32 R CB -0.332 30.129 30.300 0.268 0.000 0.874 32 R HN 0.076 nan 8.270 nan 0.000 0.451 33 N N 0.448 119.253 118.700 0.174 0.000 2.422 33 N HA -0.013 4.727 4.740 0.000 0.000 0.181 33 N C -0.123 175.457 175.510 0.116 0.000 1.080 33 N CA 0.481 53.598 53.050 0.112 0.000 0.893 33 N CB 0.385 38.914 38.487 0.070 0.000 0.973 33 N HN 0.307 nan 8.380 nan 0.000 0.456 34 E N -0.247 120.051 120.200 0.162 0.000 2.349 34 E HA 0.364 4.714 4.350 0.000 0.000 0.262 34 E C 0.834 177.506 176.600 0.119 0.000 1.088 34 E CA -0.580 55.898 56.400 0.130 0.000 0.899 34 E CB 0.964 30.744 29.700 0.133 0.000 1.044 34 E HN 0.107 nan 8.360 nan 0.000 0.420 35 G N 0.261 109.105 108.800 0.074 0.000 2.418 35 G HA2 0.082 4.042 3.960 0.000 0.000 0.276 35 G HA3 0.082 4.042 3.960 0.000 0.000 0.276 35 G C 0.693 175.623 174.900 0.050 0.000 1.442 35 G CA 0.385 45.514 45.100 0.050 0.000 1.066 35 G HN 0.564 nan 8.290 nan 0.000 0.553 36 A N -1.930 120.899 122.820 0.015 0.000 1.878 36 A HA 0.420 4.740 4.320 0.000 0.000 0.213 36 A C 0.700 178.284 177.584 -0.001 0.000 1.192 36 A CA 1.202 53.238 52.037 -0.002 0.000 0.619 36 A CB -0.055 18.931 19.000 -0.023 0.000 0.837 36 A HN 0.699 nan 8.150 nan 0.000 0.446 37 V N 1.670 121.576 119.914 -0.013 0.000 2.443 37 V HA 0.413 4.533 4.120 0.000 0.000 0.293 37 V C -1.495 174.609 176.094 0.017 0.000 1.021 37 V CA -0.784 61.514 62.300 -0.002 0.000 0.848 37 V CB 1.543 33.340 31.823 -0.044 0.000 0.998 37 V HN 0.345 nan 8.190 nan 0.000 0.424 38 E N 3.660 123.883 120.200 0.038 0.000 2.185 38 E HA 0.357 4.707 4.350 0.000 0.000 0.261 38 E C -0.380 176.269 176.600 0.083 0.000 0.879 38 E CA -0.693 55.736 56.400 0.048 0.000 0.756 38 E CB 2.436 32.138 29.700 0.003 0.000 1.152 38 E HN 0.563 nan 8.360 nan 0.000 0.416 39 R N 3.973 124.570 120.500 0.163 0.000 2.401 39 R HA 0.239 4.579 4.340 0.000 0.000 0.299 39 R C -0.042 176.284 176.300 0.043 0.000 1.064 39 R CA -0.045 56.135 56.100 0.134 0.000 1.000 39 R CB 0.005 30.420 30.300 0.191 0.000 0.973 39 R HN 0.544 nan 8.270 nan 0.000 0.438 40 I N 1.112 121.678 120.570 -0.006 0.000 2.465 40 I HA 0.299 4.469 4.170 0.000 0.000 0.291 40 I C 0.646 176.757 176.117 -0.010 0.000 1.014 40 I CA -0.890 60.405 61.300 -0.008 0.000 1.093 40 I CB 2.281 40.264 38.000 -0.028 0.000 1.267 40 I HN 0.606 nan 8.210 nan 0.000 0.431 41 E N 3.209 123.417 120.200 0.014 0.000 2.049 41 E HA -0.103 4.247 4.350 0.000 0.000 0.198 41 E C 0.152 176.777 176.600 0.041 0.000 1.007 41 E CA 1.397 57.814 56.400 0.029 0.000 0.809 41 E CB 0.213 29.936 29.700 0.039 0.000 0.749 41 E HN 0.489 nan 8.360 nan 0.000 0.450 42 R N 0.491 121.008 120.500 0.028 0.000 2.599 42 R HA 0.381 4.721 4.340 0.000 0.000 0.295 42 R C -2.472 173.803 176.300 -0.041 0.000 0.963 42 R CA -2.248 53.864 56.100 0.020 0.000 0.883 42 R CB 1.100 31.434 30.300 0.057 0.000 1.171 42 R HN -0.021 nan 8.270 nan 0.000 0.450 43 P HA 0.169 nan 4.420 nan 0.000 0.271 43 P C 0.441 177.731 177.300 -0.017 0.000 1.244 43 P CA -0.094 62.927 63.100 -0.131 0.000 0.793 43 P CB 0.679 32.193 31.700 -0.310 0.000 0.984 44 T N -0.415 114.169 114.554 0.051 0.000 3.044 44 T HA 0.081 4.431 4.350 0.000 0.000 0.255 44 T C 0.495 175.207 174.700 0.020 0.000 1.073 44 T CA 0.784 62.950 62.100 0.109 0.000 1.125 44 T CB -0.065 68.935 68.868 0.220 0.000 0.908 44 T HN 0.270 nan 8.240 nan 0.000 0.480 45 R N 1.162 121.565 120.500 -0.160 0.000 2.352 45 R HA 0.430 4.771 4.340 0.000 0.000 0.304 45 R C 0.589 176.673 176.300 -0.361 0.000 1.104 45 R CA -0.240 55.637 56.100 -0.373 0.000 0.991 45 R CB 0.972 30.783 30.300 -0.815 0.000 1.140 45 R HN 0.141 nan 8.270 nan 0.000 0.540 46 L N 2.303 123.418 121.223 -0.180 0.000 2.017 46 L HA -0.256 4.084 4.340 0.000 0.000 0.208 46 L C 1.980 178.676 176.870 -0.290 0.000 1.073 46 L CA 1.934 56.672 54.840 -0.171 0.000 0.745 46 L CB -0.137 41.907 42.059 -0.025 0.000 0.894 46 L HN 0.748 nan 8.230 nan 0.000 0.432 47 D N -0.234 120.011 120.400 -0.259 0.000 2.092 47 D HA -0.312 4.328 4.640 0.000 0.000 0.193 47 D C 1.964 178.097 176.300 -0.280 0.000 0.994 47 D CA 1.409 55.247 54.000 -0.270 0.000 0.828 47 D CB -0.271 40.477 40.800 -0.086 0.000 0.963 47 D HN 0.101 nan 8.370 nan 0.000 0.450 48 K N 1.312 121.492 120.400 -0.367 0.000 2.063 48 K HA -0.059 4.261 4.320 0.000 0.000 0.208 48 K C 2.240 178.583 176.600 -0.427 0.000 1.048 48 K CA 1.780 57.792 56.287 -0.459 0.000 0.928 48 K CB -0.668 31.369 32.500 -0.772 0.000 0.713 48 K HN 0.208 nan 8.250 nan 0.000 0.442 49 A N 0.832 123.363 122.820 -0.483 0.000 1.858 49 A HA -0.176 4.144 4.320 0.000 0.000 0.216 49 A C 2.140 179.720 177.584 -0.005 0.000 1.190 49 A CA 1.837 53.741 52.037 -0.222 0.000 0.617 49 A CB -0.548 18.248 19.000 -0.340 0.000 0.827 49 A HN 0.345 nan 8.150 nan 0.000 0.443 50 R N -0.695 119.789 120.500 -0.027 0.000 2.096 50 R HA -0.095 4.245 4.340 0.000 0.000 0.235 50 R C 2.583 178.858 176.300 -0.041 0.000 1.127 50 R CA 1.371 57.465 56.100 -0.011 0.000 0.968 50 R CB -0.411 29.782 30.300 -0.178 0.000 0.861 50 R HN 0.551 nan 8.270 nan 0.000 0.440 51 S N 0.721 116.370 115.700 -0.085 0.000 2.383 51 S HA -0.151 4.319 4.470 0.000 0.000 0.227 51 S C 1.806 176.397 174.600 -0.015 0.000 1.026 51 S CA 1.180 59.346 58.200 -0.057 0.000 0.981 51 S CB 0.086 63.237 63.200 -0.082 0.000 0.818 51 S HN 0.331 nan 8.310 nan 0.000 0.472 52 Q N -0.795 119.003 119.800 -0.002 0.000 2.378 52 Q HA 0.187 4.527 4.340 0.000 0.000 0.205 52 Q C 1.334 177.388 176.000 0.090 0.000 0.954 52 Q CA 0.662 56.495 55.803 0.049 0.000 0.901 52 Q CB 0.250 29.033 28.738 0.075 0.000 0.981 52 Q HN 0.708 nan 8.270 nan 0.000 0.483 53 G N -0.248 108.607 108.800 0.091 0.000 2.370 53 G HA2 -0.239 3.721 3.960 0.000 0.000 0.174 53 G HA3 -0.239 3.721 3.960 0.000 0.000 0.174 53 G C -0.507 174.455 174.900 0.104 0.000 1.002 53 G CA -0.456 44.708 45.100 0.106 0.000 0.730 53 G HN 0.331 nan 8.290 nan 0.000 0.497 54 Y N 2.594 122.884 120.300 -0.017 0.000 2.425 54 Y HA 0.616 5.166 4.550 0.000 0.000 0.331 54 Y C 0.347 176.219 175.900 -0.046 0.000 1.157 54 Y CA 0.225 58.305 58.100 -0.033 0.000 1.372 54 Y CB 0.594 39.036 38.460 -0.030 0.000 1.253 54 Y HN 0.106 nan 8.280 nan 0.000 0.536 55 K N 3.899 123.891 120.400 -0.680 0.000 2.350 55 K HA 0.728 5.048 4.320 0.000 0.000 0.241 55 K C -1.162 174.869 176.600 -0.948 0.000 0.994 55 K CA -1.100 54.810 56.287 -0.629 0.000 0.839 55 K CB 1.918 34.232 32.500 -0.311 0.000 1.244 55 K HN 0.677 nan 8.250 nan 0.000 0.443 56 A N 2.475 124.953 122.820 -0.570 0.000 3.078 56 A HA 0.202 4.522 4.320 0.000 0.000 0.279 56 A C -0.319 177.125 177.584 -0.233 0.000 1.594 56 A CA 0.092 51.904 52.037 -0.374 0.000 1.301 56 A CB -0.369 18.525 19.000 -0.176 0.000 1.162 56 A HN 0.585 nan 8.150 nan 0.000 0.585 57 K N 0.134 120.383 120.400 -0.252 0.000 2.395 57 K HA 0.418 4.738 4.320 0.000 0.000 0.245 57 K C -0.516 175.969 176.600 -0.191 0.000 1.017 57 K CA -0.687 55.483 56.287 -0.196 0.000 0.852 57 K CB 1.379 33.757 32.500 -0.204 0.000 1.311 57 K HN 0.587 nan 8.250 nan 0.000 0.452 58 Q N 0.390 120.052 119.800 -0.230 0.000 2.307 58 Q HA 0.254 4.594 4.340 0.000 0.000 0.261 58 Q C 0.157 175.891 176.000 -0.443 0.000 1.051 58 Q CA 0.664 56.288 55.803 -0.299 0.000 0.911 58 Q CB 0.910 29.434 28.738 -0.355 0.000 1.227 58 Q HN 0.911 nan 8.270 nan 0.000 0.418 59 G N 1.691 110.343 108.800 -0.246 0.000 2.135 59 G HA2 -0.190 3.770 3.960 0.000 0.000 0.183 59 G HA3 -0.190 3.770 3.960 0.000 0.000 0.183 59 G C -0.260 174.558 174.900 -0.137 0.000 1.004 59 G CA -0.484 44.512 45.100 -0.172 0.000 0.677 59 G HN 0.471 nan 8.290 nan 0.000 0.512 60 V N 1.372 121.213 119.914 -0.121 0.000 2.305 60 V HA 0.584 4.704 4.120 0.000 0.000 0.275 60 V C 0.186 176.270 176.094 -0.017 0.000 1.020 60 V CA -0.734 61.521 62.300 -0.074 0.000 0.811 60 V CB 1.002 32.760 31.823 -0.107 0.000 1.031 60 V HN 0.299 nan 8.190 nan 0.000 0.439 61 I N 4.526 125.047 120.570 -0.081 0.000 2.488 61 I HA 0.529 4.699 4.170 0.000 0.000 0.299 61 I C -0.017 176.020 176.117 -0.134 0.000 0.984 61 I CA -0.256 60.957 61.300 -0.145 0.000 1.250 61 I CB 1.925 39.720 38.000 -0.342 0.000 1.389 61 I HN 0.241 nan 8.210 nan 0.000 0.488 62 V N 4.171 124.000 119.914 -0.142 0.000 2.735 62 V HA 0.909 5.029 4.120 0.000 0.000 0.310 62 V C -0.489 175.509 176.094 -0.159 0.000 1.061 62 V CA -0.645 61.563 62.300 -0.154 0.000 0.913 62 V CB 1.685 33.405 31.823 -0.171 0.000 1.005 62 V HN 0.858 nan 8.190 nan 0.000 0.428 63 A N 4.092 126.827 122.820 -0.140 0.000 2.459 63 A HA 0.776 5.096 4.320 0.000 0.000 0.296 63 A C -0.704 176.826 177.584 -0.090 0.000 1.039 63 A CA -0.720 51.287 52.037 -0.051 0.000 0.698 63 A CB 1.551 20.623 19.000 0.121 0.000 1.261 63 A HN 0.794 nan 8.150 nan 0.000 0.405 64 R N 1.328 121.759 120.500 -0.115 0.000 2.459 64 R HA 0.681 5.021 4.340 0.000 0.000 0.281 64 R C -1.108 175.154 176.300 -0.063 0.000 1.050 64 R CA -0.115 55.877 56.100 -0.180 0.000 1.055 64 R CB 0.923 31.011 30.300 -0.354 0.000 1.045 64 R HN 0.541 nan 8.270 nan 0.000 0.495 65 V N 1.832 121.738 119.914 -0.013 0.000 3.007 65 V HA 0.412 4.532 4.120 0.000 0.000 0.311 65 V C -0.966 175.157 176.094 0.049 0.000 1.120 65 V CA -0.887 61.428 62.300 0.025 0.000 0.980 65 V CB 2.208 34.034 31.823 0.005 0.000 1.033 65 V HN 0.963 nan 8.190 nan 0.000 0.429 66 S N 1.687 117.357 115.700 -0.050 0.000 2.647 66 S HA 0.860 5.330 4.470 0.000 0.000 0.300 66 S C -1.078 173.398 174.600 -0.206 0.000 1.129 66 S CA -0.631 57.395 58.200 -0.290 0.000 1.029 66 S CB 1.581 64.494 63.200 -0.479 0.000 1.007 66 S HN 0.521 nan 8.310 nan 0.000 0.484 67 V N 3.820 123.613 119.914 -0.202 0.000 2.815 67 V HA 0.629 4.749 4.120 0.000 0.000 0.314 67 V C 0.570 176.569 176.094 -0.159 0.000 1.064 67 V CA -1.192 61.031 62.300 -0.129 0.000 0.952 67 V CB 1.815 33.596 31.823 -0.068 0.000 1.020 67 V HN 1.081 nan 8.190 nan 0.000 0.439 68 R N 3.001 123.433 120.500 -0.113 0.000 2.811 68 R HA 0.177 4.517 4.340 0.000 0.000 0.265 68 R C -0.353 175.898 176.300 -0.082 0.000 1.026 68 R CA 0.092 56.132 56.100 -0.100 0.000 1.142 68 R CB 0.346 30.608 30.300 -0.064 0.000 1.027 68 R HN 0.743 nan 8.270 nan 0.000 0.465 69 K N -0.077 120.280 120.400 -0.073 0.000 2.209 69 K HA 0.435 4.755 4.320 0.000 0.000 0.238 69 K C 0.145 176.731 176.600 -0.023 0.000 1.028 69 K CA 0.439 56.700 56.287 -0.045 0.000 0.935 69 K CB 0.479 32.955 32.500 -0.040 0.000 1.162 69 K HN 0.895 nan 8.250 nan 0.000 0.485 70 G N 0.269 109.063 108.800 -0.009 0.000 2.593 70 G HA2 -0.291 3.669 3.960 0.000 0.000 0.237 70 G HA3 -0.291 3.669 3.960 0.000 0.000 0.237 70 G C 0.218 175.117 174.900 -0.001 0.000 1.312 70 G CA 0.002 45.100 45.100 -0.002 0.000 0.896 70 G HN 0.765 nan 8.290 nan 0.000 0.574 71 S N 0.068 115.767 115.700 -0.001 0.000 2.154 71 S HA 0.736 5.206 4.470 0.000 0.000 0.201 71 S C 1.049 175.647 174.600 -0.004 0.000 1.305 71 S CA 1.147 59.347 58.200 -0.001 0.000 1.238 71 S CB -0.033 63.167 63.200 0.000 0.000 0.810 71 S HN 2.518 nan 8.310 nan 0.000 0.411 72 A N -0.031 122.787 122.820 -0.003 0.000 2.303 72 A HA 0.728 5.048 4.320 0.000 0.000 0.317 72 A C -0.057 177.524 177.584 -0.004 0.000 1.149 72 A CA -0.796 51.239 52.037 -0.004 0.000 0.822 72 A CB 0.397 19.396 19.000 -0.002 0.000 1.131 72 A HN 0.597 nan 8.150 nan 0.000 0.493 73 R N 0.984 121.481 120.500 -0.005 0.000 4.518 73 R HA 0.159 4.499 4.340 0.000 0.000 0.243 73 R C -0.052 176.248 176.300 -0.001 0.000 1.720 73 R CA 0.172 56.269 56.100 -0.004 0.000 1.526 73 R CB -0.281 30.014 30.300 -0.008 0.000 1.425 73 R HN 0.594 nan 8.270 nan 0.000 0.787 74 K N 1.692 122.093 120.400 0.001 0.000 2.234 74 K HA 0.161 4.481 4.320 0.000 0.000 0.282 74 K C 0.267 176.873 176.600 0.009 0.000 1.039 74 K CA -0.455 55.835 56.287 0.005 0.000 0.928 74 K CB 0.767 33.269 32.500 0.004 0.000 1.039 74 K HN 0.323 nan 8.250 nan 0.000 0.470 75 R N 2.679 123.188 120.500 0.014 0.000 2.696 75 R HA 0.331 4.671 4.340 0.000 0.000 0.218 75 R C 0.402 176.724 176.300 0.036 0.000 1.202 75 R CA -0.712 55.401 56.100 0.021 0.000 1.043 75 R CB 0.229 30.541 30.300 0.020 0.000 1.292 75 R HN 0.445 nan 8.270 nan 0.000 0.521 76 R N -0.262 120.271 120.500 0.055 0.000 2.944 76 R HA 0.188 4.528 4.340 0.000 0.000 0.233 76 R C -0.739 175.653 176.300 0.154 0.000 1.346 76 R CA -0.884 55.280 56.100 0.107 0.000 1.082 76 R CB 0.826 31.200 30.300 0.123 0.000 1.434 76 R HN 0.827 nan 8.270 nan 0.000 0.510 77 H N 1.059 120.128 119.070 -0.001 0.000 2.604 77 H HA 0.223 4.779 4.556 0.000 0.000 0.306 77 H C -0.446 174.881 175.328 -0.002 0.000 1.075 77 H CA -0.393 55.654 56.048 -0.002 0.000 1.357 77 H CB 1.053 30.815 29.762 -0.001 0.000 1.426 77 H HN 0.526 nan 8.280 nan 0.000 0.470 78 K N 3.024 123.352 120.400 -0.120 0.000 2.021 78 K HA 0.198 4.518 4.320 0.000 0.000 0.205 78 K C 0.932 177.408 176.600 -0.206 0.000 1.047 78 K CA 0.992 57.187 56.287 -0.153 0.000 0.943 78 K CB 0.263 32.723 32.500 -0.067 0.000 0.725 78 K HN 0.628 nan 8.250 nan 0.000 0.439 79 A N 1.071 123.816 122.820 -0.125 0.000 2.279 79 A HA 0.468 4.788 4.320 0.000 0.000 0.303 79 A C 0.381 177.930 177.584 -0.058 0.000 1.108 79 A CA -0.272 51.715 52.037 -0.084 0.000 0.830 79 A CB 0.520 19.503 19.000 -0.028 0.000 1.106 79 A HN 0.319 nan 8.150 nan 0.000 0.493 80 G N 0.969 109.761 108.800 -0.013 0.000 2.527 80 G HA2 0.272 4.232 3.960 0.000 0.000 0.288 80 G HA3 0.272 4.232 3.960 0.000 0.000 0.288 80 G C 0.226 175.217 174.900 0.150 0.000 0.651 80 G CA 0.246 45.392 45.100 0.076 0.000 2.096 80 G HN 0.587 nan 8.290 nan 0.000 0.520 81 R N 0.604 121.300 120.500 0.328 0.000 2.294 81 R HA 0.371 4.711 4.340 0.000 0.000 0.319 81 R C 1.241 177.575 176.300 0.057 0.000 0.984 81 R CA -0.787 55.412 56.100 0.165 0.000 0.861 81 R CB 1.018 31.397 30.300 0.132 0.000 1.104 81 R HN 0.740 nan 8.270 nan 0.000 0.451 82 R N 1.333 121.840 120.500 0.011 0.000 3.016 82 R HA -0.040 4.300 4.340 0.000 0.000 0.285 82 R C 0.763 177.015 176.300 -0.079 0.000 1.041 82 R CA 0.554 56.642 56.100 -0.020 0.000 1.196 82 R CB -0.052 30.242 30.300 -0.009 0.000 1.160 82 R HN 0.716 nan 8.270 nan 0.000 0.530 83 S N -0.606 115.059 115.700 -0.058 0.000 2.370 83 S HA -0.183 4.287 4.470 0.000 0.000 0.226 83 S C 1.719 176.278 174.600 -0.068 0.000 1.033 83 S CA 1.079 59.238 58.200 -0.068 0.000 1.011 83 S CB -0.281 62.896 63.200 -0.038 0.000 0.852 83 S HN 0.599 nan 8.310 nan 0.000 0.457 84 K N 1.113 121.484 120.400 -0.049 0.000 2.148 84 K HA 0.062 4.382 4.320 0.000 0.000 0.204 84 K C 0.567 177.139 176.600 -0.047 0.000 1.050 84 K CA 0.629 56.892 56.287 -0.039 0.000 0.942 84 K CB -0.019 32.466 32.500 -0.024 0.000 0.724 84 K HN 0.251 nan 8.250 nan 0.000 0.446 85 R N 1.027 121.492 120.500 -0.059 0.000 3.863 85 R HA 0.152 4.492 4.340 0.000 0.000 0.304 85 R C 0.319 176.546 176.300 -0.121 0.000 1.485 85 R CA 0.081 56.145 56.100 -0.060 0.000 1.355 85 R CB 0.334 30.617 30.300 -0.029 0.000 1.457 85 R HN 0.254 nan 8.270 nan 0.000 0.669 86 Q N -0.752 118.962 119.800 -0.143 0.000 2.103 86 Q HA 0.189 4.529 4.340 0.000 0.000 0.219 86 Q C 0.264 176.196 176.000 -0.114 0.000 0.784 86 Q CA -0.200 55.474 55.803 -0.216 0.000 1.014 86 Q CB 1.671 30.217 28.738 -0.320 0.000 1.183 86 Q HN 0.385 nan 8.270 nan 0.000 0.469 87 G N 0.167 108.927 108.800 -0.067 0.000 2.358 87 G HA2 0.290 4.250 3.960 0.000 0.000 0.273 87 G HA3 0.290 4.250 3.960 0.000 0.000 0.273 87 G C 0.628 175.514 174.900 -0.023 0.000 1.215 87 G CA -0.184 44.893 45.100 -0.038 0.000 0.910 87 G HN 0.069 nan 8.290 nan 0.000 0.467 88 V N 2.349 122.254 119.914 -0.014 0.000 2.521 88 V HA -0.006 4.114 4.120 0.000 0.000 0.239 88 V C 2.455 178.548 176.094 -0.001 0.000 1.053 88 V CA 1.916 64.215 62.300 -0.002 0.000 1.073 88 V CB -0.274 31.552 31.823 0.005 0.000 0.746 88 V HN 0.725 nan 8.190 nan 0.000 0.476 89 T N -1.430 113.123 114.554 -0.002 0.000 3.001 89 T HA 0.154 4.504 4.350 0.000 0.000 0.251 89 T C 1.703 176.402 174.700 -0.002 0.000 1.040 89 T CA -0.024 62.075 62.100 -0.001 0.000 0.985 89 T CB 0.133 69.001 68.868 0.000 0.000 1.011 89 T HN 0.205 nan 8.240 nan 0.000 0.509 90 R N 0.128 120.626 120.500 -0.004 0.000 2.297 90 R HA 0.381 4.721 4.340 0.000 0.000 0.197 90 R C 0.186 176.483 176.300 -0.004 0.000 0.943 90 R CA 0.164 56.261 56.100 -0.004 0.000 1.038 90 R CB 0.100 30.396 30.300 -0.007 0.000 0.957 90 R HN 0.382 nan 8.270 nan 0.000 0.484 91 I N 0.592 121.160 120.570 -0.004 0.000 2.525 91 I HA 0.103 4.273 4.170 0.000 0.000 0.301 91 I C 0.679 176.795 176.117 -0.002 0.000 0.992 91 I CA -0.331 60.967 61.300 -0.004 0.000 1.162 91 I CB 1.989 39.986 38.000 -0.006 0.000 1.332 91 I HN 0.022 nan 8.210 nan 0.000 0.458 92 T N 3.176 117.729 114.554 -0.001 0.000 2.804 92 T HA 0.614 4.964 4.350 0.000 0.000 0.272 92 T C 0.070 174.770 174.700 -0.001 0.000 0.986 92 T CA -0.961 61.139 62.100 -0.000 0.000 0.999 92 T CB 1.504 70.373 68.868 0.001 0.000 1.307 92 T HN 0.337 nan 8.240 nan 0.000 0.586 93 R N -0.416 120.083 120.500 -0.001 0.000 2.711 93 R HA 0.510 4.850 4.340 0.000 0.000 0.240 93 R C 0.994 177.293 176.300 -0.001 0.000 1.199 93 R CA -0.851 55.248 56.100 -0.002 0.000 1.116 93 R CB 0.626 30.924 30.300 -0.003 0.000 1.337 93 R HN 0.662 nan 8.270 nan 0.000 0.538 94 R N 0.080 120.579 120.500 -0.001 0.000 2.362 94 R HA 0.187 4.527 4.340 0.000 0.000 0.227 94 R C -0.078 176.220 176.300 -0.004 0.000 0.905 94 R CA 0.240 56.340 56.100 -0.001 0.000 1.067 94 R CB 0.545 30.846 30.300 0.001 0.000 1.078 94 R HN 0.163 nan 8.270 nan 0.000 0.516 95 K N 2.036 122.431 120.400 -0.007 0.000 2.376 95 K HA 0.092 4.412 4.320 0.000 0.000 0.257 95 K C -0.974 175.613 176.600 -0.022 0.000 0.939 95 K CA -0.663 55.615 56.287 -0.016 0.000 0.809 95 K CB 1.710 34.201 32.500 -0.015 0.000 1.121 95 K HN 0.054 nan 8.250 nan 0.000 0.425 96 D N 2.844 123.226 120.400 -0.029 0.000 2.357 96 D HA 0.009 4.650 4.640 0.000 0.000 0.242 96 D C 1.267 177.530 176.300 -0.063 0.000 1.153 96 D CA -0.296 53.685 54.000 -0.031 0.000 0.918 96 D CB 0.952 41.740 40.800 -0.021 0.000 1.181 96 D HN 0.417 nan 8.370 nan 0.000 0.435 97 I N -0.086 120.453 120.570 -0.051 0.000 2.381 97 I HA -0.341 3.829 4.170 0.000 0.000 0.255 97 I C 2.578 178.546 176.117 -0.250 0.000 1.140 97 I CA 1.391 62.643 61.300 -0.080 0.000 1.404 97 I CB -0.332 37.676 38.000 0.013 0.000 1.075 97 I HN 0.530 nan 8.210 nan 0.000 0.433 98 Q N 0.773 120.353 119.800 -0.366 0.000 2.167 98 Q HA -0.197 4.143 4.340 0.000 0.000 0.202 98 Q C 2.294 178.089 176.000 -0.341 0.000 0.970 98 Q CA 1.256 56.675 55.803 -0.640 0.000 0.855 98 Q CB 0.104 28.579 28.738 -0.439 0.000 0.911 98 Q HN 0.398 nan 8.270 nan 0.000 0.438 99 R N -0.943 119.438 120.500 -0.200 0.000 2.115 99 R HA -0.040 4.300 4.340 0.000 0.000 0.226 99 R C 2.162 178.387 176.300 -0.126 0.000 1.100 99 R CA 0.957 56.973 56.100 -0.140 0.000 0.980 99 R CB 0.179 30.425 30.300 -0.090 0.000 0.875 99 R HN 0.124 nan 8.270 nan 0.000 0.445 100 V N 0.510 120.356 119.914 -0.114 0.000 2.358 100 V HA -0.192 3.928 4.120 0.000 0.000 0.246 100 V C 2.336 178.376 176.094 -0.089 0.000 1.047 100 V CA 1.886 64.140 62.300 -0.076 0.000 1.035 100 V CB -0.635 31.151 31.823 -0.061 0.000 0.658 100 V HN 0.399 nan 8.190 nan 0.000 0.452 101 A N -0.206 122.532 122.820 -0.137 0.000 1.908 101 A HA -0.274 4.046 4.320 0.000 0.000 0.218 101 A C 2.190 179.710 177.584 -0.107 0.000 1.181 101 A CA 2.082 54.045 52.037 -0.122 0.000 0.627 101 A CB -0.496 18.390 19.000 -0.191 0.000 0.818 101 A HN 0.627 nan 8.150 nan 0.000 0.445 102 E N -0.678 119.435 120.200 -0.144 0.000 2.150 102 E HA -0.164 4.186 4.350 0.000 0.000 0.193 102 E C 2.023 178.527 176.600 -0.160 0.000 0.985 102 E CA 1.124 57.440 56.400 -0.140 0.000 0.814 102 E CB -0.107 29.497 29.700 -0.161 0.000 0.752 102 E HN 0.737 nan 8.360 nan 0.000 0.466 103 E N 0.522 120.625 120.200 -0.161 0.000 2.046 103 E HA -0.095 4.255 4.350 0.000 0.000 0.190 103 E C 2.135 178.738 176.600 0.006 0.000 0.982 103 E CA 0.440 56.743 56.400 -0.163 0.000 0.800 103 E CB 0.064 29.739 29.700 -0.043 0.000 0.756 103 E HN 0.093 nan 8.360 nan 0.000 0.449 104 R N 0.320 120.822 120.500 0.004 0.000 2.120 104 R HA -0.101 4.239 4.340 0.000 0.000 0.234 104 R C 2.212 178.519 176.300 0.012 0.000 1.123 104 R CA 1.125 57.234 56.100 0.015 0.000 0.975 104 R CB -0.153 30.140 30.300 -0.013 0.000 0.866 104 R HN 0.084 nan 8.270 nan 0.000 0.446 105 A N -0.433 122.399 122.820 0.020 0.000 1.970 105 A HA -0.066 4.254 4.320 0.000 0.000 0.216 105 A C 2.051 179.742 177.584 0.179 0.000 1.170 105 A CA 1.271 53.366 52.037 0.097 0.000 0.645 105 A CB -0.189 18.865 19.000 0.091 0.000 0.816 105 A HN 0.235 nan 8.150 nan 0.000 0.447 106 S N -1.245 114.508 115.700 0.090 0.000 2.496 106 S HA 0.019 4.489 4.470 0.000 0.000 0.224 106 S C 1.981 176.718 174.600 0.229 0.000 0.996 106 S CA 0.505 58.785 58.200 0.134 0.000 0.927 106 S CB -0.260 62.901 63.200 -0.065 0.000 0.774 106 S HN 0.588 nan 8.310 nan 0.000 0.524 107 R N -0.154 120.466 120.500 0.200 0.000 2.210 107 R HA 0.086 4.426 4.340 0.000 0.000 0.203 107 R C 1.815 178.104 176.300 -0.018 0.000 1.010 107 R CA 1.241 57.428 56.100 0.146 0.000 1.008 107 R CB -0.214 30.167 30.300 0.136 0.000 0.923 107 R HN 0.307 nan 8.270 nan 0.000 0.469 108 T N -0.107 114.362 114.554 -0.141 0.000 2.995 108 T HA 0.000 4.350 4.350 0.000 0.000 0.269 108 T C 0.161 174.453 174.700 -0.680 0.000 1.091 108 T CA 0.961 62.784 62.100 -0.461 0.000 1.128 108 T CB 0.055 68.526 68.868 -0.662 0.000 0.891 108 T HN 0.034 nan 8.240 nan 0.000 0.492 109 F N 1.679 121.646 119.950 0.028 0.000 2.531 109 F HA 0.308 4.835 4.527 0.000 0.000 0.333 109 F C -1.871 173.952 175.800 0.039 0.000 1.292 109 F CA -2.361 55.653 58.000 0.023 0.000 1.184 109 F CB 1.399 40.405 39.000 0.010 0.000 1.426 109 F HN -0.089 nan 8.300 nan 0.000 0.559 110 P HA -0.140 nan 4.420 nan 0.000 0.240 110 P C 0.241 177.604 177.300 0.105 0.000 1.186 110 P CA 1.181 64.348 63.100 0.111 0.000 0.755 110 P CB 0.181 31.913 31.700 0.053 0.000 0.870 111 N N -1.076 117.697 118.700 0.121 0.000 2.266 111 N HA 0.041 4.781 4.740 0.000 0.000 0.217 111 N C 0.399 175.950 175.510 0.069 0.000 1.211 111 N CA 0.028 53.127 53.050 0.082 0.000 0.881 111 N CB -0.181 38.346 38.487 0.067 0.000 1.153 111 N HN 0.125 nan 8.380 nan 0.000 0.489 112 L N 1.603 122.880 121.223 0.090 0.000 2.334 112 L HA 0.461 4.801 4.340 0.000 0.000 0.277 112 L C 0.355 177.243 176.870 0.031 0.000 1.075 112 L CA -0.711 54.147 54.840 0.031 0.000 0.804 112 L CB 1.104 43.154 42.059 -0.016 0.000 1.174 112 L HN -0.141 nan 8.230 nan 0.000 0.438 113 R N 1.274 121.760 120.500 -0.023 0.000 2.540 113 R HA 0.517 4.857 4.340 0.000 0.000 0.287 113 R C -0.899 175.365 176.300 -0.059 0.000 0.980 113 R CA -0.939 55.141 56.100 -0.033 0.000 0.966 113 R CB 1.998 32.261 30.300 -0.062 0.000 1.106 113 R HN 0.300 nan 8.270 nan 0.000 0.480 114 V N 4.176 124.056 119.914 -0.056 0.000 2.555 114 V HA -0.039 4.081 4.120 0.000 0.000 0.286 114 V C 1.150 177.233 176.094 -0.019 0.000 1.044 114 V CA 0.222 62.489 62.300 -0.054 0.000 1.026 114 V CB 1.148 32.919 31.823 -0.087 0.000 0.981 114 V HN 0.673 nan 8.190 nan 0.000 0.480 115 L N 4.122 125.343 121.223 -0.003 0.000 2.187 115 L HA 0.363 4.703 4.340 0.000 0.000 0.197 115 L C 0.719 177.650 176.870 0.102 0.000 1.090 115 L CA 1.467 56.346 54.840 0.065 0.000 0.781 115 L CB 0.386 42.473 42.059 0.047 0.000 0.956 115 L HN 0.811 nan 8.230 nan 0.000 0.463 116 N N -1.326 117.411 118.700 0.061 0.000 3.355 116 N HA 0.184 4.924 4.740 0.000 0.000 0.238 116 N C -1.496 174.033 175.510 0.033 0.000 1.466 116 N CA 0.351 53.437 53.050 0.059 0.000 0.882 116 N CB 1.755 40.299 38.487 0.096 0.000 1.406 116 N HN 0.234 nan 8.380 nan 0.000 0.500 117 S N -0.495 115.229 115.700 0.039 0.000 2.671 117 S HA 0.875 5.345 4.470 0.000 0.000 0.277 117 S C -1.578 173.089 174.600 0.111 0.000 1.165 117 S CA -0.604 57.581 58.200 -0.024 0.000 0.822 117 S CB 2.069 65.213 63.200 -0.094 0.000 1.150 117 S HN 0.639 nan 8.310 nan 0.000 0.479 118 Y N -2.051 118.261 120.300 0.020 0.000 2.656 118 Y HA 0.801 5.351 4.550 0.000 0.000 0.334 118 Y C -0.467 175.463 175.900 0.051 0.000 1.179 118 Y CA -1.079 57.032 58.100 0.019 0.000 1.050 118 Y CB 0.913 39.318 38.460 -0.091 0.000 1.308 118 Y HN 0.753 nan 8.280 nan 0.000 0.456 119 S N 0.398 116.209 115.700 0.185 0.000 2.545 119 S HA 0.489 4.959 4.470 0.000 0.000 0.275 119 S C 0.014 174.603 174.600 -0.018 0.000 1.299 119 S CA -0.090 58.074 58.200 -0.059 0.000 1.048 119 S CB 0.609 63.798 63.200 -0.019 0.000 0.938 119 S HN 1.209 nan 8.310 nan 0.000 0.496 120 V N 1.938 121.835 119.914 -0.029 0.000 2.915 120 V HA 0.733 4.853 4.120 0.000 0.000 0.364 120 V C 0.752 177.164 176.094 0.530 0.000 1.354 120 V CA 0.137 62.519 62.300 0.137 0.000 1.213 120 V CB -0.930 30.933 31.823 0.066 0.000 1.268 120 V HN 1.264 nan 8.190 nan 0.000 0.557 121 G N 0.728 109.804 108.800 0.461 0.000 2.549 121 G HA2 0.215 4.175 3.960 0.000 0.000 0.404 121 G HA3 0.215 4.175 3.960 0.000 0.000 0.404 121 G C -0.902 174.286 174.900 0.479 0.000 1.292 121 G CA -0.080 45.315 45.100 0.492 0.000 0.935 121 G HN 1.502 nan 8.290 nan 0.000 0.512 122 Q N -0.878 119.209 119.800 0.479 0.000 2.666 122 Q HA 0.605 4.945 4.340 0.000 0.000 0.276 122 Q C -1.338 174.876 176.000 0.356 0.000 0.952 122 Q CA -0.429 55.623 55.803 0.415 0.000 0.850 122 Q CB 2.044 30.893 28.738 0.184 0.000 1.512 122 Q HN 0.997 nan 8.270 nan 0.000 0.395 123 D N 0.235 120.804 120.400 0.282 0.000 2.727 123 D HA 0.301 4.941 4.640 0.000 0.000 0.264 123 D C 0.615 176.969 176.300 0.091 0.000 1.101 123 D CA -0.168 53.958 54.000 0.210 0.000 1.122 123 D CB 1.105 42.075 40.800 0.285 0.000 1.390 123 D HN 0.699 nan 8.370 nan 0.000 0.606 124 G N -0.490 108.354 108.800 0.074 0.000 2.479 124 G HA2 -0.270 3.690 3.960 0.000 0.000 0.220 124 G HA3 -0.270 3.690 3.960 0.000 0.000 0.220 124 G C 1.442 176.345 174.900 0.006 0.000 1.115 124 G CA 1.183 46.307 45.100 0.039 0.000 0.757 124 G HN 0.658 nan 8.290 nan 0.000 0.560 125 R N -0.654 119.835 120.500 -0.018 0.000 2.446 125 R HA 0.308 4.648 4.340 0.000 0.000 0.254 125 R C 0.544 176.770 176.300 -0.125 0.000 0.918 125 R CA -0.098 55.971 56.100 -0.052 0.000 1.069 125 R CB 0.074 30.353 30.300 -0.034 0.000 1.194 125 R HN 0.496 nan 8.270 nan 0.000 0.534 126 Q N 0.276 119.952 119.800 -0.206 0.000 2.575 126 Q HA 0.449 4.789 4.340 0.000 0.000 0.290 126 Q C -1.655 174.093 176.000 -0.420 0.000 0.963 126 Q CA -1.223 54.356 55.803 -0.374 0.000 0.783 126 Q CB 1.710 30.084 28.738 -0.607 0.000 1.467 126 Q HN -0.084 nan 8.270 nan 0.000 0.402 127 K N 0.948 121.116 120.400 -0.386 0.000 2.345 127 K HA 0.447 4.767 4.320 0.000 0.000 0.255 127 K C -1.318 175.129 176.600 -0.255 0.000 0.934 127 K CA -0.580 55.586 56.287 -0.202 0.000 0.801 127 K CB 1.719 34.223 32.500 0.006 0.000 1.137 127 K HN 0.462 nan 8.250 nan 0.000 0.424 128 W N 1.897 123.151 121.300 -0.077 0.000 2.496 128 W HA 0.293 4.953 4.660 0.000 0.000 0.327 128 W C -0.019 176.248 176.519 -0.419 0.000 1.086 128 W CA -0.356 56.893 57.345 -0.160 0.000 1.222 128 W CB 1.493 30.864 29.460 -0.147 0.000 1.304 128 W HN 0.623 nan 8.180 nan 0.000 0.547 129 H N 0.219 119.317 119.070 0.047 0.000 2.894 129 H HA 0.229 4.785 4.556 0.000 0.000 0.367 129 H C -0.879 174.282 175.328 -0.279 0.000 1.144 129 H CA -0.660 55.313 56.048 -0.125 0.000 1.180 129 H CB 2.285 31.977 29.762 -0.116 0.000 1.758 129 H HN 0.221 nan 8.280 nan 0.000 0.541 130 E N 1.939 121.860 120.200 -0.466 0.000 2.151 130 E HA 0.426 4.776 4.350 0.000 0.000 0.275 130 E C -0.876 175.367 176.600 -0.596 0.000 0.936 130 E CA -0.811 55.230 56.400 -0.598 0.000 0.777 130 E CB 2.146 31.349 29.700 -0.828 0.000 1.108 130 E HN 0.185 nan 8.360 nan 0.000 0.401 131 V N 5.078 124.806 119.914 -0.312 0.000 2.417 131 V HA 0.345 4.465 4.120 0.000 0.000 0.291 131 V C 0.080 176.083 176.094 -0.152 0.000 1.024 131 V CA -0.713 61.467 62.300 -0.199 0.000 0.861 131 V CB 1.164 32.920 31.823 -0.110 0.000 0.985 131 V HN 0.597 nan 8.190 nan 0.000 0.436 132 I N 5.900 126.415 120.570 -0.092 0.000 2.371 132 I HA 0.368 4.538 4.170 0.000 0.000 0.290 132 I C -0.532 175.553 176.117 -0.053 0.000 1.028 132 I CA 0.008 61.284 61.300 -0.039 0.000 1.345 132 I CB 0.888 38.921 38.000 0.056 0.000 1.407 132 I HN 0.381 nan 8.210 nan 0.000 0.501 133 L N 7.259 128.427 121.223 -0.091 0.000 2.341 133 L HA 0.594 4.934 4.340 0.000 0.000 0.267 133 L C -0.550 176.252 176.870 -0.113 0.000 1.009 133 L CA -0.496 54.273 54.840 -0.118 0.000 0.819 133 L CB 1.961 43.902 42.059 -0.197 0.000 1.323 133 L HN 0.339 nan 8.230 nan 0.000 0.425 134 I N 0.681 121.181 120.570 -0.116 0.000 2.608 134 I HA 0.302 4.472 4.170 0.000 0.000 0.295 134 I C -0.707 175.347 176.117 -0.106 0.000 1.049 134 I CA -0.503 60.722 61.300 -0.126 0.000 1.063 134 I CB 1.917 39.809 38.000 -0.180 0.000 1.248 134 I HN 0.557 nan 8.210 nan 0.000 0.424 135 D N 7.668 128.020 120.400 -0.080 0.000 2.347 135 D HA 0.246 4.886 4.640 0.000 0.000 0.235 135 D C -1.653 174.627 176.300 -0.033 0.000 1.149 135 D CA -1.706 52.276 54.000 -0.029 0.000 0.850 135 D CB 2.122 42.943 40.800 0.034 0.000 1.061 135 D HN 0.233 nan 8.370 nan 0.000 0.487 136 P HA -0.060 nan 4.420 nan 0.000 0.223 136 P C 0.630 177.917 177.300 -0.022 0.000 1.151 136 P CA 0.585 63.650 63.100 -0.057 0.000 0.787 136 P CB 0.630 32.295 31.700 -0.057 0.000 0.788 137 N N -1.409 117.291 118.700 0.000 0.000 2.412 137 N HA -0.046 4.694 4.740 0.000 0.000 0.184 137 N C 0.610 176.124 175.510 0.005 0.000 1.101 137 N CA 0.153 53.201 53.050 -0.003 0.000 0.881 137 N CB -0.203 38.276 38.487 -0.015 0.000 0.969 137 N HN 0.258 nan 8.380 nan 0.000 0.459 138 H N 3.300 122.345 119.070 -0.042 0.000 2.767 138 H HA 0.092 4.648 4.556 0.000 0.000 0.316 138 H C -1.426 173.878 175.328 -0.040 0.000 1.059 138 H CA -1.537 54.488 56.048 -0.039 0.000 1.461 138 H CB 1.489 31.224 29.762 -0.045 0.000 1.475 138 H HN 0.034 nan 8.280 nan 0.000 0.531 139 P HA -0.115 nan 4.420 nan 0.000 0.226 139 P C 0.931 178.320 177.300 0.147 0.000 1.146 139 P CA 1.046 64.227 63.100 0.134 0.000 0.773 139 P CB 0.129 31.865 31.700 0.061 0.000 0.772 140 A N -0.739 122.229 122.820 0.247 0.000 2.067 140 A HA -0.063 4.257 4.320 0.000 0.000 0.219 140 A C 2.010 179.554 177.584 -0.066 0.000 1.158 140 A CA 1.131 53.156 52.037 -0.021 0.000 0.661 140 A CB -0.998 17.804 19.000 -0.329 0.000 0.801 140 A HN 0.174 nan 8.150 nan 0.000 0.452 141 I N -1.570 118.979 120.570 -0.036 0.000 3.790 141 I HA -0.025 4.145 4.170 0.000 0.000 0.305 141 I C 2.241 178.332 176.117 -0.043 0.000 1.253 141 I CA 0.419 61.679 61.300 -0.066 0.000 1.355 141 I CB -0.075 37.868 38.000 -0.095 0.000 1.137 141 I HN 0.226 nan 8.210 nan 0.000 0.435 142 Q N 0.741 120.537 119.800 -0.007 0.000 2.226 142 Q HA -0.078 4.262 4.340 0.000 0.000 0.204 142 Q C 0.537 176.535 176.000 -0.003 0.000 0.975 142 Q CA 0.933 56.732 55.803 -0.007 0.000 0.866 142 Q CB -0.024 28.718 28.738 0.007 0.000 0.915 142 Q HN 0.438 nan 8.270 nan 0.000 0.440 143 N N 0.883 119.583 118.700 -0.001 0.000 2.401 143 N HA 0.047 4.787 4.740 0.000 0.000 0.264 143 N C -1.168 174.340 175.510 -0.003 0.000 1.238 143 N CA 0.117 53.169 53.050 0.002 0.000 0.889 143 N CB 0.683 39.174 38.487 0.006 0.000 1.196 143 N HN 0.100 nan 8.380 nan 0.000 0.511 144 D N 0.721 121.114 120.400 -0.011 0.000 2.349 144 D HA 0.135 4.775 4.640 0.000 0.000 0.232 144 D C 0.349 176.658 176.300 0.014 0.000 1.071 144 D CA -0.236 53.757 54.000 -0.012 0.000 0.832 144 D CB 1.312 42.089 40.800 -0.039 0.000 1.086 144 D HN 0.025 nan 8.370 nan 0.000 0.504 145 D N 2.012 122.427 120.400 0.024 0.000 2.350 145 D HA -0.097 4.543 4.640 0.000 0.000 0.216 145 D C 0.187 176.532 176.300 0.075 0.000 0.968 145 D CA 0.770 54.797 54.000 0.045 0.000 0.894 145 D CB 0.655 41.474 40.800 0.032 0.000 0.909 145 D HN 0.504 nan 8.370 nan 0.000 0.520 146 D N -0.430 120.014 120.400 0.073 0.000 2.433 146 D HA 0.139 4.779 4.640 0.000 0.000 0.211 146 D C 1.585 177.994 176.300 0.181 0.000 1.114 146 D CA 0.022 54.090 54.000 0.114 0.000 0.837 146 D CB 1.281 42.120 40.800 0.065 0.000 0.984 146 D HN 0.216 nan 8.370 nan 0.000 0.505 147 L N 0.394 121.670 121.223 0.089 0.000 3.515 147 L HA 0.025 4.365 4.340 0.000 0.000 0.322 147 L C 1.465 178.180 176.870 -0.259 0.000 1.225 147 L CA 0.181 54.970 54.840 -0.085 0.000 1.104 147 L CB 0.675 42.656 42.059 -0.131 0.000 1.506 147 L HN -0.146 nan 8.230 nan 0.000 0.624 148 S N -0.186 115.475 115.700 -0.066 0.000 2.603 148 S HA -0.096 4.374 4.470 0.000 0.000 0.229 148 S C 1.562 176.144 174.600 -0.029 0.000 0.972 148 S CA -0.191 57.968 58.200 -0.068 0.000 0.935 148 S CB -0.461 62.739 63.200 0.001 0.000 0.769 148 S HN 0.651 nan 8.310 nan 0.000 0.536 149 W N 0.763 122.063 121.300 -0.000 0.000 2.476 149 W HA 0.239 4.899 4.660 0.000 0.000 0.281 149 W C 1.433 177.954 176.519 0.004 0.000 1.230 149 W CA -0.196 57.150 57.345 0.002 0.000 1.287 149 W CB -0.810 28.650 29.460 -0.000 0.000 1.108 149 W HN 0.346 nan 8.180 nan 0.000 0.567 150 I N 1.438 121.558 120.570 -0.751 0.000 3.334 150 I HA -0.150 4.020 4.170 0.000 0.000 0.282 150 I C 0.967 176.908 176.117 -0.293 0.000 1.313 150 I CA 0.769 61.627 61.300 -0.736 0.000 1.396 150 I CB -0.034 37.243 38.000 -1.205 0.000 1.054 150 I HN -0.076 nan 8.210 nan 0.000 0.495 151 C N 1.160 120.352 119.300 -0.180 0.000 2.791 151 C HA 0.452 4.912 4.460 0.000 0.000 0.270 151 C C 1.352 176.327 174.990 -0.024 0.000 1.257 151 C CA -0.576 58.389 59.018 -0.087 0.000 1.699 151 C CB -1.676 26.021 27.740 -0.072 0.000 1.904 151 C HN 0.488 nan 8.230 nan 0.000 0.603 152 A N 1.200 124.026 122.820 0.010 0.000 2.354 152 A HA 0.316 4.636 4.320 0.000 0.000 0.269 152 A C 0.966 178.574 177.584 0.039 0.000 1.109 152 A CA -0.020 52.042 52.037 0.042 0.000 0.800 152 A CB 0.320 19.369 19.000 0.082 0.000 1.045 152 A HN 0.378 nan 8.150 nan 0.000 0.489 153 D N 1.143 121.564 120.400 0.034 0.000 2.158 153 D HA -0.187 4.453 4.640 0.000 0.000 0.197 153 D C 1.289 177.615 176.300 0.043 0.000 0.995 153 D CA 1.972 55.991 54.000 0.032 0.000 0.846 153 D CB -0.067 40.749 40.800 0.027 0.000 0.941 153 D HN 0.818 nan 8.370 nan 0.000 0.456 154 D N -0.102 120.329 120.400 0.052 0.000 2.371 154 D HA -0.126 4.514 4.640 0.000 0.000 0.221 154 D C 1.153 177.500 176.300 0.078 0.000 0.986 154 D CA 0.405 54.441 54.000 0.060 0.000 0.899 154 D CB -0.053 40.782 40.800 0.057 0.000 0.902 154 D HN 0.172 nan 8.370 nan 0.000 0.530 155 Q N 0.289 120.141 119.800 0.086 0.000 2.247 155 Q HA 0.261 4.601 4.340 0.000 0.000 0.204 155 Q C 0.278 176.324 176.000 0.077 0.000 0.872 155 Q CA -0.168 55.699 55.803 0.106 0.000 0.951 155 Q CB 1.011 29.829 28.738 0.133 0.000 1.099 155 Q HN 0.310 nan 8.270 nan 0.000 0.501 156 A N 1.724 124.585 122.820 0.068 0.000 2.492 156 A HA 0.121 4.441 4.320 0.000 0.000 0.254 156 A C 0.174 177.825 177.584 0.112 0.000 1.091 156 A CA 0.035 52.115 52.037 0.072 0.000 0.768 156 A CB 0.114 19.148 19.000 0.058 0.000 1.028 156 A HN 0.411 nan 8.150 nan 0.000 0.498 157 D N 0.852 121.344 120.400 0.153 0.000 2.870 157 D HA -0.204 4.436 4.640 0.000 0.000 0.228 157 D C 1.235 177.660 176.300 0.208 0.000 1.147 157 D CA 1.226 55.405 54.000 0.298 0.000 0.757 157 D CB -0.790 40.239 40.800 0.382 0.000 1.091 157 D HN 0.972 nan 8.370 nan 0.000 0.429 158 R N -0.392 120.164 120.500 0.093 0.000 2.261 158 R HA -0.101 4.239 4.340 0.000 0.000 0.236 158 R C 1.919 178.208 176.300 -0.019 0.000 1.141 158 R CA 1.376 57.511 56.100 0.058 0.000 1.001 158 R CB -0.386 29.964 30.300 0.083 0.000 0.866 158 R HN 0.297 nan 8.270 nan 0.000 0.468 159 V N 0.747 120.560 119.914 -0.169 0.000 2.346 159 V HA -0.104 4.016 4.120 0.000 0.000 0.244 159 V C 1.678 177.609 176.094 -0.272 0.000 1.037 159 V CA 1.206 63.325 62.300 -0.300 0.000 1.029 159 V CB -0.366 31.153 31.823 -0.506 0.000 0.663 159 V HN 0.318 nan 8.190 nan 0.000 0.454 160 F N 0.598 120.556 119.950 0.012 0.000 2.333 160 F HA -0.032 4.495 4.527 0.000 0.000 0.300 160 F C 2.427 178.231 175.800 0.007 0.000 1.083 160 F CA 1.239 59.242 58.000 0.006 0.000 1.395 160 F CB -0.249 38.755 39.000 0.006 0.000 1.056 160 F HN 0.083 nan 8.300 nan 0.000 0.529 161 R N -0.078 120.513 120.500 0.151 0.000 2.334 161 R HA 0.228 4.568 4.340 0.000 0.000 0.216 161 R C 1.362 177.693 176.300 0.051 0.000 0.905 161 R CA 0.526 56.684 56.100 0.098 0.000 1.064 161 R CB 0.196 30.552 30.300 0.094 0.000 1.046 161 R HN 0.291 nan 8.270 nan 0.000 0.508 162 G N 1.472 110.287 108.800 0.025 0.000 2.160 162 G HA2 -0.253 3.707 3.960 0.000 0.000 0.251 162 G HA3 -0.253 3.707 3.960 0.000 0.000 0.251 162 G C 0.458 175.360 174.900 0.004 0.000 1.008 162 G CA -0.064 45.037 45.100 0.003 0.000 0.724 162 G HN 0.300 nan 8.290 nan 0.000 0.514 163 L N 1.026 122.257 121.223 0.014 0.000 2.645 163 L HA 0.158 4.498 4.340 0.000 0.000 0.234 163 L C 1.180 178.067 176.870 0.027 0.000 1.165 163 L CA 0.430 55.285 54.840 0.025 0.000 0.944 163 L CB -0.545 41.545 42.059 0.051 0.000 1.149 163 L HN 0.265 nan 8.230 nan 0.000 0.446 164 T N -1.158 113.400 114.554 0.006 0.000 2.874 164 T HA 0.255 4.605 4.350 0.000 0.000 0.281 164 T C 1.435 176.137 174.700 0.003 0.000 0.994 164 T CA -0.017 62.089 62.100 0.010 0.000 1.015 164 T CB 1.980 70.833 68.868 -0.026 0.000 1.028 164 T HN 0.258 nan 8.240 nan 0.000 0.523 165 G N -0.026 108.781 108.800 0.012 0.000 2.422 165 G HA2 0.011 3.971 3.960 0.000 0.000 0.218 165 G HA3 0.011 3.971 3.960 0.000 0.000 0.218 165 G C 1.590 176.488 174.900 -0.002 0.000 1.140 165 G CA 0.581 45.684 45.100 0.004 0.000 0.775 165 G HN 0.799 nan 8.290 nan 0.000 0.545 166 A N 0.663 123.478 122.820 -0.008 0.000 2.014 166 A HA 0.292 4.612 4.320 0.000 0.000 0.218 166 A C 2.572 180.141 177.584 -0.026 0.000 1.163 166 A CA 1.739 53.764 52.037 -0.019 0.000 0.652 166 A CB -0.635 18.340 19.000 -0.042 0.000 0.808 166 A HN 0.420 nan 8.150 nan 0.000 0.449 167 G N -0.204 108.580 108.800 -0.027 0.000 2.404 167 G HA2 -0.179 3.781 3.960 0.000 0.000 0.214 167 G HA3 -0.179 3.781 3.960 0.000 0.000 0.214 167 G C 1.719 176.611 174.900 -0.014 0.000 1.189 167 G CA 0.710 45.795 45.100 -0.024 0.000 0.789 167 G HN 0.528 nan 8.290 nan 0.000 0.533 168 R N -0.032 120.461 120.500 -0.011 0.000 2.152 168 R HA 0.059 4.399 4.340 0.000 0.000 0.232 168 R C 2.723 179.018 176.300 -0.008 0.000 1.117 168 R CA 0.784 56.878 56.100 -0.009 0.000 0.981 168 R CB -0.159 30.133 30.300 -0.013 0.000 0.870 168 R HN 0.264 nan 8.270 nan 0.000 0.451 169 R N -0.086 120.410 120.500 -0.007 0.000 2.115 169 R HA -0.056 4.284 4.340 0.000 0.000 0.226 169 R C 1.860 178.159 176.300 -0.003 0.000 1.100 169 R CA 1.316 57.414 56.100 -0.003 0.000 0.980 169 R CB -0.203 30.098 30.300 0.001 0.000 0.875 169 R HN 0.155 nan 8.270 nan 0.000 0.445 170 N N 0.974 119.670 118.700 -0.006 0.000 2.376 170 N HA -0.067 4.673 4.740 0.000 0.000 0.177 170 N C 1.290 176.798 175.510 -0.004 0.000 1.024 170 N CA 0.860 53.906 53.050 -0.006 0.000 0.893 170 N CB 0.200 38.679 38.487 -0.013 0.000 0.980 170 N HN 0.014 nan 8.380 nan 0.000 0.439 171 R N -0.476 120.021 120.500 -0.004 0.000 2.339 171 R HA 0.114 4.454 4.340 0.000 0.000 0.199 171 R C 0.510 176.809 176.300 -0.001 0.000 1.018 171 R CA 0.663 56.762 56.100 -0.002 0.000 1.036 171 R CB -0.199 30.100 30.300 -0.001 0.000 0.899 171 R HN 0.332 nan 8.270 nan 0.000 0.473 172 G N 1.263 110.063 108.800 -0.001 0.000 2.212 172 G HA2 -0.234 3.726 3.960 0.000 0.000 0.255 172 G HA3 -0.234 3.726 3.960 0.000 0.000 0.255 172 G C 0.298 175.197 174.900 -0.002 0.000 1.062 172 G CA -0.176 44.923 45.100 -0.001 0.000 0.815 172 G HN 0.315 nan 8.290 nan 0.000 0.497 173 L N 0.009 121.230 121.223 -0.004 0.000 2.769 173 L HA 0.199 4.539 4.340 0.000 0.000 0.240 173 L C 2.289 179.154 176.870 -0.008 0.000 1.163 173 L CA 0.485 55.321 54.840 -0.006 0.000 0.962 173 L CB 0.280 42.334 42.059 -0.008 0.000 1.258 173 L HN 0.254 nan 8.230 nan 0.000 0.513 174 S N 0.251 115.947 115.700 -0.006 0.000 2.345 174 S HA -0.015 4.455 4.470 0.000 0.000 0.220 174 S C 1.306 175.903 174.600 -0.006 0.000 1.031 174 S CA 0.873 59.070 58.200 -0.006 0.000 0.996 174 S CB -0.182 63.017 63.200 -0.002 0.000 0.882 174 S HN 0.515 nan 8.310 nan 0.000 0.445 175 G N 0.826 109.624 108.800 -0.004 0.000 2.406 175 G HA2 0.274 4.234 3.960 0.000 0.000 0.251 175 G HA3 0.274 4.234 3.960 0.000 0.000 0.251 175 G C 0.293 175.189 174.900 -0.005 0.000 1.271 175 G CA -0.416 44.682 45.100 -0.004 0.000 0.859 175 G HN 0.297 nan 8.290 nan 0.000 0.540 176 K N 1.696 122.092 120.400 -0.006 0.000 2.323 176 K HA 0.095 4.415 4.320 0.000 0.000 0.197 176 K C 1.961 178.558 176.600 -0.006 0.000 1.043 176 K CA 0.637 56.920 56.287 -0.007 0.000 0.997 176 K CB 0.742 33.237 32.500 -0.009 0.000 0.807 176 K HN 0.537 nan 8.250 nan 0.000 0.497 177 G N 1.242 110.039 108.800 -0.004 0.000 2.529 177 G HA2 0.045 4.005 3.960 0.000 0.000 0.220 177 G HA3 0.045 4.005 3.960 0.000 0.000 0.220 177 G C -0.365 174.534 174.900 -0.002 0.000 1.976 177 G CA -0.231 44.867 45.100 -0.003 0.000 0.789 177 G HN -0.031 nan 8.290 nan 0.000 0.695 178 K N 0.593 120.992 120.400 -0.002 0.000 2.202 178 K HA 0.405 4.725 4.320 0.000 0.000 0.264 178 K C 0.990 177.590 176.600 -0.000 0.000 1.010 178 K CA 0.549 56.836 56.287 -0.001 0.000 0.940 178 K CB 0.536 33.036 32.500 -0.000 0.000 0.983 178 K HN 0.728 nan 8.250 nan 0.000 0.475 179 G N 1.664 110.464 108.800 -0.000 0.000 2.225 179 G HA2 -0.256 3.704 3.960 0.000 0.000 0.267 179 G HA3 -0.256 3.704 3.960 0.000 0.000 0.267 179 G C -0.045 174.854 174.900 -0.000 0.000 1.024 179 G CA 0.815 45.915 45.100 0.000 0.000 0.784 179 G HN 0.623 nan 8.290 nan 0.000 0.507 180 S N -1.796 113.904 115.700 -0.001 0.000 2.901 180 S HA 0.464 4.934 4.470 0.000 0.000 0.248 180 S C 0.647 175.247 174.600 -0.001 0.000 1.021 180 S CA 0.235 58.434 58.200 -0.001 0.000 1.090 180 S CB 0.796 63.995 63.200 -0.002 0.000 1.039 180 S HN 0.288 nan 8.310 nan 0.000 0.514 181 E N 2.034 122.233 120.200 -0.001 0.000 2.190 181 E HA 0.141 4.491 4.350 0.000 0.000 0.191 181 E C 1.541 178.141 176.600 -0.000 0.000 0.978 181 E CA 0.540 56.939 56.400 -0.001 0.000 0.839 181 E CB 0.057 29.756 29.700 -0.000 0.000 0.787 181 E HN 0.245 nan 8.360 nan 0.000 0.473 182 K N 0.216 120.616 120.400 0.000 0.000 2.426 182 K HA 0.104 4.424 4.320 0.000 0.000 0.193 182 K C 1.667 178.267 176.600 0.001 0.000 1.028 182 K CA 1.190 57.478 56.287 0.001 0.000 1.047 182 K CB 0.419 32.920 32.500 0.001 0.000 0.821 182 K HN 0.289 nan 8.250 nan 0.000 0.513 183 T N -2.171 112.383 114.554 0.000 0.000 3.023 183 T HA 0.116 4.466 4.350 0.000 0.000 0.249 183 T C 1.022 175.721 174.700 -0.001 0.000 1.050 183 T CA -0.208 61.892 62.100 0.000 0.000 1.088 183 T CB 0.378 69.245 68.868 -0.000 0.000 0.946 183 T HN -0.024 nan 8.240 nan 0.000 0.480 184 R N 2.045 122.544 120.500 -0.001 0.000 2.460 184 R HA 0.417 4.757 4.340 0.000 0.000 0.303 184 R C -1.747 174.552 176.300 -0.001 0.000 0.968 184 R CA -2.116 53.983 56.100 -0.002 0.000 0.889 184 R CB 1.459 31.757 30.300 -0.004 0.000 1.123 184 R HN 0.018 nan 8.270 nan 0.000 0.455 185 P HA -0.032 nan 4.420 nan 0.000 0.222 185 P C -0.481 176.819 177.300 0.001 0.000 1.153 185 P CA 0.694 63.793 63.100 -0.001 0.000 0.798 185 P CB 0.415 32.115 31.700 -0.000 0.000 0.796 186 S N -2.439 113.263 115.700 0.002 0.000 2.565 186 S HA 0.334 4.804 4.470 0.000 0.000 0.269 186 S C 0.444 175.046 174.600 0.004 0.000 1.153 186 S CA -0.780 57.422 58.200 0.004 0.000 0.835 186 S CB 0.760 63.964 63.200 0.007 0.000 1.122 186 S HN -0.191 nan 8.310 nan 0.000 0.462 187 L N 1.511 122.737 121.223 0.005 0.000 2.027 187 L HA 0.250 4.590 4.340 0.000 0.000 0.206 187 L C 2.896 179.769 176.870 0.005 0.000 1.074 187 L CA 1.582 56.425 54.840 0.005 0.000 0.745 187 L CB -0.581 41.481 42.059 0.005 0.000 0.898 187 L HN 0.865 nan 8.230 nan 0.000 0.433 188 R N -0.256 120.248 120.500 0.007 0.000 2.105 188 R HA -0.185 4.155 4.340 0.000 0.000 0.239 188 R C 2.455 178.759 176.300 0.006 0.000 1.135 188 R CA 1.631 57.735 56.100 0.007 0.000 0.967 188 R CB -0.182 30.124 30.300 0.009 0.000 0.861 188 R HN 0.554 nan 8.270 nan 0.000 0.442 189 S N -0.160 115.543 115.700 0.005 0.000 2.453 189 S HA -0.013 4.457 4.470 0.000 0.000 0.231 189 S C 1.080 175.682 174.600 0.003 0.000 1.005 189 S CA 0.714 58.917 58.200 0.004 0.000 0.949 189 S CB 0.017 63.219 63.200 0.004 0.000 0.774 189 S HN 0.313 nan 8.310 nan 0.000 0.510 190 N N 1.261 119.963 118.700 0.003 0.000 2.279 190 N HA 0.244 4.984 4.740 0.000 0.000 0.226 190 N C 1.081 176.593 175.510 0.003 0.000 1.126 190 N CA 0.611 53.663 53.050 0.003 0.000 0.846 190 N CB 0.437 38.925 38.487 0.002 0.000 1.050 190 N HN 0.641 nan 8.380 nan 0.000 0.502 191 G N 0.771 109.573 108.800 0.003 0.000 2.175 191 G HA2 -0.294 3.666 3.960 0.000 0.000 0.265 191 G HA3 -0.294 3.666 3.960 0.000 0.000 0.265 191 G C 0.705 175.607 174.900 0.003 0.000 0.979 191 G CA 0.619 45.720 45.100 0.003 0.000 0.663 191 G HN 0.764 nan 8.290 nan 0.000 0.533 192 G N -1.026 107.776 108.800 0.004 0.000 2.341 192 G HA2 -0.136 3.824 3.960 0.000 0.000 0.278 192 G HA3 -0.136 3.824 3.960 0.000 0.000 0.278 192 G C 0.306 175.208 174.900 0.003 0.000 1.111 192 G CA 1.016 46.119 45.100 0.004 0.000 0.982 192 G HN 1.073 nan 8.290 nan 0.000 0.502 193 K N -0.198 120.204 120.400 0.003 0.000 2.438 193 K HA 0.349 4.669 4.320 0.000 0.000 0.205 193 K C 1.759 178.360 176.600 0.002 0.000 1.033 193 K CA 0.043 56.331 56.287 0.002 0.000 1.089 193 K CB 0.863 33.364 32.500 0.002 0.000 0.857 193 K HN 0.526 nan 8.250 nan 0.000 0.522 194 G N 0.000 108.801 108.800 0.002 0.000 5.446 194 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 194 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 194 G CA 0.000 45.101 45.100 0.002 0.000 0.502 194 G HN 0.000 nan 8.290 nan 0.000 0.925