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 3iu3_1_B DATA FIRST_RESID 1 DATA SEQUENCE QIVSTQSPAI MSASPGEKVT MTcSASSSRS YMQWYQQKPG TSPKRWIYDT DATA SEQUENCE SKLASGVPAR FSGSGSGTSY SLTISSMEAE DAATYYcHQR SSYTFGGGTK DATA SEQUENCE LEIKRTVAAP SVFIFPPSDE QLKSGTASVV cLLNNFYPRE AKVQWKVDNA DATA SEQUENCE LQSGNSQESV TEQDSKDSTY SLSSTLTLSK ADYEKHKVYA cEVTHQGLSS DATA SEQUENCE PVTKSFNR 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.995 176.000 -0.008 0.000 1.003 1 Q CA 0.000 55.803 55.803 -0.001 0.000 1.022 1 Q CB 0.000 28.743 28.738 0.008 0.000 1.108 2 I N 1.897 122.453 120.570 -0.023 0.000 2.588 2 I HA 0.250 4.420 4.170 0.001 0.000 0.283 2 I C -0.174 175.926 176.117 -0.030 0.000 1.119 2 I CA -0.275 61.004 61.300 -0.035 0.000 1.419 2 I CB 0.776 38.735 38.000 -0.069 0.000 1.394 2 I HN 0.224 nan 8.210 nan 0.000 0.562 3 V N 5.350 125.254 119.914 -0.017 0.000 2.525 3 V HA 0.276 4.396 4.120 0.001 0.000 0.299 3 V C -0.229 175.868 176.094 0.004 0.000 1.034 3 V CA -0.532 61.769 62.300 0.001 0.000 0.863 3 V CB 1.907 33.740 31.823 0.018 0.000 0.999 3 V HN 0.746 nan 8.190 nan 0.000 0.423 4 S N 2.846 118.551 115.700 0.008 0.000 2.554 4 S HA 0.698 5.168 4.470 0.001 0.000 0.278 4 S C -0.030 174.599 174.600 0.049 0.000 1.242 4 S CA -0.423 57.784 58.200 0.011 0.000 1.051 4 S CB 1.409 64.599 63.200 -0.017 0.000 0.986 4 S HN 0.802 nan 8.310 nan 0.000 0.502 5 T N 3.282 117.868 114.554 0.054 0.000 2.879 5 T HA 0.393 4.744 4.350 0.001 0.000 0.290 5 T C -0.834 173.919 174.700 0.089 0.000 0.993 5 T CA -0.612 61.531 62.100 0.072 0.000 0.975 5 T CB 1.377 70.283 68.868 0.064 0.000 0.981 5 T HN 0.505 nan 8.240 nan 0.000 0.439 6 Q N 1.377 121.239 119.800 0.105 0.000 2.282 6 Q HA 0.702 5.042 4.340 0.001 0.000 0.260 6 Q C -0.778 175.295 176.000 0.122 0.000 0.964 6 Q CA -0.633 55.251 55.803 0.135 0.000 0.880 6 Q CB 1.971 30.803 28.738 0.156 0.000 1.286 6 Q HN 0.590 nan 8.270 nan 0.000 0.445 7 S N 2.769 118.550 115.700 0.134 0.000 2.557 7 S HA 0.657 5.128 4.470 0.001 0.000 0.291 7 S C -2.623 172.042 174.600 0.108 0.000 1.116 7 S CA -1.495 56.768 58.200 0.104 0.000 0.992 7 S CB 1.181 64.431 63.200 0.084 0.000 1.028 7 S HN 0.377 nan 8.310 nan 0.000 0.484 8 P HA 0.440 nan 4.420 nan 0.000 0.287 8 P C 0.289 177.633 177.300 0.073 0.000 1.296 8 P CA -0.493 62.650 63.100 0.071 0.000 0.811 8 P CB 0.925 32.659 31.700 0.056 0.000 1.211 9 A N 0.414 123.270 122.820 0.059 0.000 1.897 9 A HA 0.099 4.419 4.320 0.001 0.000 0.215 9 A C 1.116 178.728 177.584 0.046 0.000 1.181 9 A CA 1.263 53.331 52.037 0.051 0.000 0.620 9 A CB -0.814 18.213 19.000 0.044 0.000 0.821 9 A HN 0.539 nan 8.150 nan 0.000 0.443 10 I N -0.303 120.296 120.570 0.047 0.000 2.569 10 I HA 0.501 4.671 4.170 0.001 0.000 0.290 10 I C -0.585 175.566 176.117 0.057 0.000 1.088 10 I CA -0.474 60.858 61.300 0.052 0.000 1.047 10 I CB 2.045 40.071 38.000 0.042 0.000 1.237 10 I HN 0.435 nan 8.210 nan 0.000 0.421 11 M N 2.600 122.242 119.600 0.071 0.000 2.484 11 M HA 0.699 5.179 4.480 0.001 0.000 0.289 11 M C -1.600 174.754 176.300 0.090 0.000 1.206 11 M CA -0.434 54.908 55.300 0.070 0.000 0.892 11 M CB 2.466 35.100 32.600 0.056 0.000 1.712 11 M HN 0.352 nan 8.290 nan 0.000 0.462 12 S N 1.452 117.211 115.700 0.098 0.000 2.501 12 S HA 0.939 5.410 4.470 0.001 0.000 0.301 12 S C -0.905 173.746 174.600 0.085 0.000 1.096 12 S CA -0.690 57.587 58.200 0.128 0.000 1.063 12 S CB 1.816 65.138 63.200 0.202 0.000 1.042 12 S HN 0.842 nan 8.310 nan 0.000 0.494 13 A N 2.125 124.986 122.820 0.068 0.000 2.398 13 A HA 0.721 5.041 4.320 0.001 0.000 0.301 13 A C -0.251 177.341 177.584 0.012 0.000 1.041 13 A CA -0.705 51.349 52.037 0.028 0.000 0.711 13 A CB 1.125 20.128 19.000 0.005 0.000 1.240 13 A HN 0.633 nan 8.150 nan 0.000 0.420 14 S N 2.903 118.602 115.700 -0.002 0.000 2.580 14 S HA 0.435 4.905 4.470 0.001 0.000 0.274 14 S C -2.500 172.086 174.600 -0.025 0.000 1.329 14 S CA -0.674 57.513 58.200 -0.022 0.000 1.036 14 S CB 0.306 63.493 63.200 -0.022 0.000 0.919 14 S HN 0.566 nan 8.310 nan 0.000 0.515 15 P HA 0.172 nan 4.420 nan 0.000 0.261 15 P C 1.010 178.293 177.300 -0.028 0.000 1.183 15 P CA 1.076 64.161 63.100 -0.026 0.000 0.761 15 P CB 0.106 31.791 31.700 -0.025 0.000 0.785 16 G N 2.351 111.131 108.800 -0.034 0.000 2.313 16 G HA2 -0.209 3.751 3.960 0.001 0.000 0.215 16 G HA3 -0.209 3.751 3.960 0.001 0.000 0.215 16 G C 0.138 175.013 174.900 -0.042 0.000 1.023 16 G CA -0.432 44.647 45.100 -0.036 0.000 0.626 16 G HN 0.531 nan 8.290 nan 0.000 0.503 17 E N 1.345 121.521 120.200 -0.039 0.000 2.437 17 E HA 0.264 4.615 4.350 0.001 0.000 0.263 17 E C 0.465 177.029 176.600 -0.059 0.000 1.030 17 E CA 0.200 56.576 56.400 -0.040 0.000 0.934 17 E CB 0.601 30.284 29.700 -0.028 0.000 0.943 17 E HN 0.403 nan 8.360 nan 0.000 0.444 18 K N 2.215 122.580 120.400 -0.058 0.000 2.339 18 K HA 0.157 4.478 4.320 0.001 0.000 0.286 18 K C -0.709 175.845 176.600 -0.078 0.000 1.050 18 K CA -0.365 55.876 56.287 -0.077 0.000 0.956 18 K CB 0.745 33.207 32.500 -0.063 0.000 0.990 18 K HN 0.297 nan 8.250 nan 0.000 0.475 19 V N 1.805 121.652 119.914 -0.111 0.000 2.555 19 V HA 0.576 4.696 4.120 0.001 0.000 0.302 19 V C -0.977 175.043 176.094 -0.122 0.000 1.038 19 V CA -0.245 61.992 62.300 -0.104 0.000 0.887 19 V CB 1.855 33.614 31.823 -0.107 0.000 0.991 19 V HN 0.809 nan 8.190 nan 0.000 0.434 20 T N 8.368 122.871 114.554 -0.085 0.000 2.881 20 T HA 0.713 5.064 4.350 0.001 0.000 0.290 20 T C -0.628 174.042 174.700 -0.049 0.000 1.000 20 T CA -0.555 61.497 62.100 -0.079 0.000 0.978 20 T CB 1.076 69.915 68.868 -0.047 0.000 0.997 20 T HN 1.117 nan 8.240 nan 0.000 0.443 21 M N 1.995 121.559 119.600 -0.059 0.000 2.446 21 M HA 0.711 5.191 4.480 0.001 0.000 0.294 21 M C -1.158 175.222 176.300 0.132 0.000 1.158 21 M CA -0.684 54.632 55.300 0.027 0.000 0.899 21 M CB 2.213 34.826 32.600 0.023 0.000 1.687 21 M HN 0.336 nan 8.290 nan 0.000 0.455 22 T N 1.897 116.576 114.554 0.207 0.000 2.855 22 T HA 0.594 4.945 4.350 0.001 0.000 0.281 22 T C -1.279 173.626 174.700 0.341 0.000 1.007 22 T CA -0.543 61.716 62.100 0.265 0.000 1.009 22 T CB 1.506 70.468 68.868 0.157 0.000 0.983 22 T HN 0.826 nan 8.240 nan 0.000 0.455 23 c N 3.659 122.484 118.600 0.375 0.000 2.446 23 c HA 0.806 5.377 4.570 0.001 0.000 0.329 23 c C -0.206 174.010 174.090 0.210 0.000 1.166 23 c CA -0.541 55.923 56.329 0.226 0.000 1.341 23 c CB -0.219 42.307 42.510 0.026 0.000 1.970 23 c HN 0.984 nan 8.230 nan 0.000 0.452 24 S N 5.074 120.860 115.700 0.142 0.000 2.500 24 S HA 0.843 5.313 4.470 0.001 0.000 0.301 24 S C -0.250 174.409 174.600 0.098 0.000 1.092 24 S CA -0.188 58.094 58.200 0.137 0.000 1.030 24 S CB 1.665 64.923 63.200 0.097 0.000 1.031 24 S HN 1.641 nan 8.310 nan 0.000 0.483 25 A N 2.274 125.163 122.820 0.114 0.000 2.322 25 A HA 0.588 4.908 4.320 0.001 0.000 0.269 25 A C 1.291 178.901 177.584 0.043 0.000 1.094 25 A CA -0.138 51.937 52.037 0.063 0.000 0.807 25 A CB 0.280 19.329 19.000 0.081 0.000 1.047 25 A HN 1.617 nan 8.150 nan 0.000 0.487 26 S N 0.328 116.041 115.700 0.022 0.000 2.470 26 S HA 0.158 4.628 4.470 0.001 0.000 0.225 26 S C 0.632 175.240 174.600 0.013 0.000 1.006 26 S CA 0.828 59.038 58.200 0.018 0.000 0.934 26 S CB -0.132 63.076 63.200 0.013 0.000 0.778 26 S HN 0.634 nan 8.310 nan 0.000 0.517 27 S N 0.759 116.464 115.700 0.009 0.000 2.564 27 S HA 0.571 5.041 4.470 0.001 0.000 0.274 27 S C -0.624 173.983 174.600 0.012 0.000 1.124 27 S CA -0.687 57.516 58.200 0.005 0.000 0.869 27 S CB 1.859 65.056 63.200 -0.005 0.000 1.105 27 S HN 0.384 nan 8.310 nan 0.000 0.472 28 S N 1.146 116.853 115.700 0.010 0.000 2.561 28 S HA 0.176 4.646 4.470 0.001 0.000 0.294 28 S C -0.151 174.457 174.600 0.013 0.000 1.294 28 S CA 0.357 58.568 58.200 0.019 0.000 1.055 28 S CB 0.025 63.226 63.200 0.001 0.000 0.819 28 S HN 0.578 nan 8.310 nan 0.000 0.503 29 R N 2.229 122.758 120.500 0.049 0.000 2.808 29 R HA 0.414 4.754 4.340 0.001 0.000 0.272 29 R C 0.680 176.977 176.300 -0.005 0.000 0.995 29 R CA -0.758 55.343 56.100 0.000 0.000 0.917 29 R CB 1.583 31.856 30.300 -0.044 0.000 1.217 29 R HN 0.617 nan 8.270 nan 0.000 0.471 30 S N 0.076 115.701 115.700 -0.125 0.000 2.387 30 S HA 0.120 4.590 4.470 0.001 0.000 0.221 30 S C -0.240 174.037 174.600 -0.539 0.000 1.041 30 S CA 0.786 58.772 58.200 -0.357 0.000 0.959 30 S CB 0.110 63.037 63.200 -0.455 0.000 0.843 30 S HN 0.399 nan 8.310 nan 0.000 0.488 31 Y N -0.176 120.096 120.300 -0.046 0.000 2.576 31 Y HA 0.725 5.276 4.550 0.000 0.000 0.346 31 Y C -0.466 175.237 175.900 -0.328 0.000 1.018 31 Y CA -1.311 56.732 58.100 -0.095 0.000 1.050 31 Y CB 1.282 39.717 38.460 -0.040 0.000 1.280 31 Y HN 0.000 nan 8.280 nan 0.000 0.474 32 M N 1.769 121.244 119.600 -0.208 0.000 2.326 32 M HA 0.507 4.987 4.480 0.001 0.000 0.306 32 M C -1.721 174.513 176.300 -0.109 0.000 1.054 32 M CA -0.680 54.375 55.300 -0.407 0.000 0.922 32 M CB 1.763 33.852 32.600 -0.852 0.000 1.632 32 M HN 0.663 nan 8.290 nan 0.000 0.436 33 Q N 2.536 122.257 119.800 -0.131 0.000 2.257 33 Q HA 0.724 5.064 4.340 0.001 0.000 0.262 33 Q C -1.850 174.118 176.000 -0.053 0.000 0.997 33 Q CA 0.239 56.073 55.803 0.051 0.000 0.873 33 Q CB 1.617 30.453 28.738 0.164 0.000 1.312 33 Q HN 0.738 nan 8.270 nan 0.000 0.450 34 W N 1.062 122.448 121.300 0.143 0.000 2.819 34 W HA 0.575 5.236 4.660 0.000 0.000 0.337 34 W C -1.123 175.488 176.519 0.154 0.000 1.077 34 W CA -0.433 57.074 57.345 0.270 0.000 1.226 34 W CB 1.033 30.675 29.460 0.303 0.000 1.419 34 W HN 0.489 nan 8.180 nan 0.000 0.502 35 Y N 1.028 121.673 120.300 0.575 0.000 2.524 35 Y HA 0.418 4.968 4.550 0.001 0.000 0.344 35 Y C 0.078 176.130 175.900 0.253 0.000 1.012 35 Y CA -1.310 57.037 58.100 0.412 0.000 1.068 35 Y CB 2.175 40.829 38.460 0.323 0.000 1.249 35 Y HN 0.302 nan 8.280 nan 0.000 0.468 36 Q N 2.328 122.216 119.800 0.147 0.000 2.309 36 Q HA 0.454 4.794 4.340 0.001 0.000 0.264 36 Q C -1.593 174.301 176.000 -0.177 0.000 1.008 36 Q CA -0.821 54.762 55.803 -0.367 0.000 0.853 36 Q CB 2.090 30.225 28.738 -1.005 0.000 1.314 36 Q HN 0.795 nan 8.270 nan 0.000 0.448 37 Q N 2.742 122.394 119.800 -0.245 0.000 2.284 37 Q HA 0.374 4.714 4.340 0.001 0.000 0.269 37 Q C -1.781 174.130 176.000 -0.148 0.000 1.026 37 Q CA -0.476 55.265 55.803 -0.103 0.000 0.831 37 Q CB 1.938 30.710 28.738 0.057 0.000 1.322 37 Q HN 0.537 nan 8.270 nan 0.000 0.419 38 K N 3.320 123.656 120.400 -0.107 0.000 2.207 38 K HA 0.531 4.851 4.320 0.001 0.000 0.255 38 K C -2.588 173.986 176.600 -0.043 0.000 0.941 38 K CA -2.013 54.224 56.287 -0.083 0.000 0.825 38 K CB 1.622 34.076 32.500 -0.077 0.000 1.119 38 K HN 0.345 nan 8.250 nan 0.000 0.430 39 P HA -0.087 nan 4.420 nan 0.000 0.261 39 P C 0.515 177.804 177.300 -0.018 0.000 1.173 39 P CA 1.120 64.209 63.100 -0.017 0.000 0.760 39 P CB 0.388 32.082 31.700 -0.010 0.000 0.783 40 G N 1.459 110.247 108.800 -0.019 0.000 2.176 40 G HA2 -0.197 3.763 3.960 0.001 0.000 0.253 40 G HA3 -0.197 3.763 3.960 0.001 0.000 0.253 40 G C 0.263 175.150 174.900 -0.020 0.000 0.979 40 G CA 0.379 45.468 45.100 -0.019 0.000 0.641 40 G HN 0.874 nan 8.290 nan 0.000 0.530 41 T N -2.246 112.293 114.554 -0.024 0.000 2.887 41 T HA 0.759 5.109 4.350 0.001 0.000 0.292 41 T C 0.223 174.903 174.700 -0.033 0.000 1.087 41 T CA 0.314 62.400 62.100 -0.023 0.000 1.009 41 T CB 1.902 70.762 68.868 -0.014 0.000 1.203 41 T HN 0.567 nan 8.240 nan 0.000 0.518 42 S N 2.325 118.009 115.700 -0.027 0.000 2.585 42 S HA 0.422 4.892 4.470 0.001 0.000 0.273 42 S C -2.301 172.286 174.600 -0.021 0.000 1.339 42 S CA -0.653 57.524 58.200 -0.039 0.000 1.028 42 S CB -0.157 63.029 63.200 -0.023 0.000 0.906 42 S HN 0.638 nan 8.310 nan 0.000 0.528 43 P HA 0.198 nan 4.420 nan 0.000 0.266 43 P C -0.636 176.754 177.300 0.150 0.000 1.195 43 P CA -0.020 63.098 63.100 0.030 0.000 0.768 43 P CB 0.405 32.055 31.700 -0.084 0.000 0.838 44 K N 2.645 123.188 120.400 0.237 0.000 2.324 44 K HA 0.392 4.712 4.320 0.001 0.000 0.253 44 K C -0.348 176.496 176.600 0.407 0.000 0.932 44 K CA -0.972 55.488 56.287 0.288 0.000 0.799 44 K CB 0.985 33.631 32.500 0.244 0.000 1.154 44 K HN 0.214 nan 8.250 nan 0.000 0.425 45 R N 1.950 122.634 120.500 0.308 0.000 2.638 45 R HA -0.107 4.234 4.340 0.001 0.000 0.268 45 R C 0.377 176.843 176.300 0.277 0.000 1.006 45 R CA 0.556 56.703 56.100 0.078 0.000 1.088 45 R CB 0.178 30.489 30.300 0.018 0.000 0.950 45 R HN 0.731 nan 8.270 nan 0.000 0.419 46 W N 1.545 122.789 121.300 -0.094 0.000 4.977 46 W HA 0.353 5.014 4.660 0.001 0.000 0.185 46 W C -0.407 176.133 176.519 0.035 0.000 1.003 46 W CA 0.060 57.395 57.345 -0.016 0.000 1.997 46 W CB 0.859 30.348 29.460 0.049 0.000 0.712 46 W HN 0.335 nan 8.180 nan 0.000 1.014 47 I N 1.677 122.424 120.570 0.295 0.000 2.533 47 I HA 0.244 4.415 4.170 0.001 0.000 0.290 47 I C -1.034 175.255 176.117 0.286 0.000 1.056 47 I CA -1.109 60.328 61.300 0.229 0.000 1.057 47 I CB 1.981 40.145 38.000 0.274 0.000 1.240 47 I HN -0.077 nan 8.210 nan 0.000 0.423 48 Y N 2.285 122.623 120.300 0.064 0.000 2.570 48 Y HA 0.554 5.104 4.550 0.000 0.000 0.345 48 Y C -0.176 175.746 175.900 0.037 0.000 1.014 48 Y CA -1.274 56.844 58.100 0.030 0.000 1.063 48 Y CB 1.027 39.467 38.460 -0.032 0.000 1.272 48 Y HN 0.534 nan 8.280 nan 0.000 0.477 49 D N 1.777 122.208 120.400 0.053 0.000 2.689 49 D HA -0.216 4.425 4.640 0.001 0.000 0.237 49 D C 0.695 177.089 176.300 0.157 0.000 1.148 49 D CA 1.718 55.709 54.000 -0.016 0.000 0.656 49 D CB -1.382 39.265 40.800 -0.256 0.000 1.050 49 D HN 0.982 nan 8.370 nan 0.000 0.426 50 T N -2.995 111.684 114.554 0.209 0.000 12.892 50 T HA -0.343 4.007 4.350 0.001 0.000 0.418 50 T C 1.193 176.018 174.700 0.208 0.000 1.450 50 T CA 2.877 65.144 62.100 0.279 0.000 2.382 50 T CB -1.374 67.706 68.868 0.354 0.000 2.816 50 T HN 0.612 nan 8.240 nan 0.000 0.702 51 S N 0.523 116.270 115.700 0.078 0.000 2.733 51 S HA 0.381 4.852 4.470 0.001 0.000 0.247 51 S C 0.008 174.551 174.600 -0.096 0.000 1.043 51 S CA -0.511 57.700 58.200 0.018 0.000 1.066 51 S CB 0.489 63.709 63.200 0.033 0.000 1.045 51 S HN 0.571 nan 8.310 nan 0.000 0.586 52 K N 2.271 122.518 120.400 -0.255 0.000 2.285 52 K HA 0.436 4.756 4.320 0.001 0.000 0.286 52 K C -0.694 175.653 176.600 -0.423 0.000 1.072 52 K CA -0.283 55.734 56.287 -0.450 0.000 0.913 52 K CB 1.036 32.999 32.500 -0.895 0.000 1.067 52 K HN 0.315 nan 8.250 nan 0.000 0.479 53 L N 2.811 123.906 121.223 -0.213 0.000 2.397 53 L HA 0.221 4.561 4.340 0.001 0.000 0.271 53 L C 0.738 177.594 176.870 -0.022 0.000 1.148 53 L CA -0.479 54.272 54.840 -0.150 0.000 0.825 53 L CB 0.866 42.827 42.059 -0.164 0.000 1.117 53 L HN 0.706 nan 8.230 nan 0.000 0.456 54 A N 2.569 125.384 122.820 -0.008 0.000 2.313 54 A HA 0.359 4.680 4.320 0.001 0.000 0.261 54 A C 0.374 177.901 177.584 -0.095 0.000 1.090 54 A CA -0.417 51.645 52.037 0.040 0.000 0.807 54 A CB 0.249 19.238 19.000 -0.018 0.000 1.055 54 A HN 0.730 nan 8.150 nan 0.000 0.492 55 S N -0.088 115.578 115.700 -0.056 0.000 2.546 55 S HA 0.398 4.868 4.470 0.001 0.000 0.290 55 S C 1.374 175.902 174.600 -0.119 0.000 1.290 55 S CA 0.723 58.881 58.200 -0.070 0.000 1.069 55 S CB 0.380 63.556 63.200 -0.039 0.000 0.846 55 S HN 2.193 nan 8.310 nan 0.000 0.495 56 G N 1.597 110.323 108.800 -0.123 0.000 2.199 56 G HA2 -0.255 3.705 3.960 0.001 0.000 0.254 56 G HA3 -0.255 3.705 3.960 0.001 0.000 0.254 56 G C 0.110 174.855 174.900 -0.257 0.000 0.982 56 G CA -0.069 44.953 45.100 -0.130 0.000 0.632 56 G HN 0.748 nan 8.290 nan 0.000 0.529 57 V N 2.992 122.642 119.914 -0.440 0.000 2.470 57 V HA 0.381 4.501 4.120 0.001 0.000 0.276 57 V C -1.115 174.792 176.094 -0.313 0.000 1.040 57 V CA -1.106 60.741 62.300 -0.755 0.000 1.008 57 V CB 1.037 32.172 31.823 -1.147 0.000 0.990 57 V HN 0.174 nan 8.190 nan 0.000 0.477 58 P HA 0.078 nan 4.420 nan 0.000 0.267 58 P C 0.647 178.035 177.300 0.146 0.000 1.200 58 P CA 0.013 63.186 63.100 0.123 0.000 0.772 58 P CB 0.668 32.566 31.700 0.330 0.000 0.855 59 A N 3.438 126.304 122.820 0.077 0.000 2.125 59 A HA -0.207 4.113 4.320 0.001 0.000 0.219 59 A C 1.923 179.537 177.584 0.050 0.000 1.156 59 A CA 1.184 53.248 52.037 0.046 0.000 0.671 59 A CB -0.705 18.305 19.000 0.016 0.000 0.794 59 A HN 0.517 nan 8.150 nan 0.000 0.459 60 R N -1.476 119.059 120.500 0.059 0.000 2.120 60 R HA -0.050 4.291 4.340 0.001 0.000 0.234 60 R C -0.381 175.834 176.300 -0.143 0.000 1.123 60 R CA 0.533 56.592 56.100 -0.069 0.000 0.975 60 R CB -0.318 29.889 30.300 -0.155 0.000 0.866 60 R HN 0.505 nan 8.270 nan 0.000 0.446 61 F N 1.134 121.075 119.950 -0.015 0.000 2.427 61 F HA 0.104 4.632 4.527 0.000 0.000 0.352 61 F C 0.786 176.542 175.800 -0.073 0.000 1.100 61 F CA -0.279 57.704 58.000 -0.028 0.000 1.191 61 F CB 1.170 40.195 39.000 0.042 0.000 1.128 61 F HN -0.067 nan 8.300 nan 0.000 0.533 62 S N 1.376 117.109 115.700 0.055 0.000 2.599 62 S HA 0.926 5.397 4.470 0.001 0.000 0.287 62 S C -0.568 174.013 174.600 -0.033 0.000 1.105 62 S CA -0.903 57.300 58.200 0.004 0.000 0.899 62 S CB 1.844 65.031 63.200 -0.022 0.000 1.100 62 S HN 0.880 nan 8.310 nan 0.000 0.482 63 G N -0.226 108.566 108.800 -0.013 0.000 2.542 63 G HA2 0.669 4.629 3.960 0.001 0.000 0.311 63 G HA3 0.669 4.629 3.960 0.001 0.000 0.311 63 G C -1.044 173.905 174.900 0.082 0.000 1.298 63 G CA -0.647 44.461 45.100 0.013 0.000 0.973 63 G HN 0.924 nan 8.290 nan 0.000 0.487 64 S N -0.215 115.570 115.700 0.141 0.000 2.651 64 S HA 0.949 5.419 4.470 0.001 0.000 0.279 64 S C -0.066 174.656 174.600 0.203 0.000 1.148 64 S CA 0.630 58.907 58.200 0.128 0.000 0.837 64 S CB 1.556 64.788 63.200 0.052 0.000 1.138 64 S HN 2.528 nan 8.310 nan 0.000 0.478 65 G N 0.875 109.708 108.800 0.056 0.000 2.381 65 G HA2 0.427 4.387 3.960 0.001 0.000 0.672 65 G HA3 0.427 4.387 3.960 0.001 0.000 0.672 65 G C -0.667 173.997 174.900 -0.394 0.000 1.324 65 G CA 0.179 45.154 45.100 -0.208 0.000 0.975 65 G HN 2.109 nan 8.290 nan 0.000 0.593 66 S N -1.257 113.978 115.700 -0.775 0.000 2.611 66 S HA 0.929 5.399 4.470 0.001 0.000 0.270 66 S C 1.112 175.424 174.600 -0.479 0.000 1.131 66 S CA 0.739 58.627 58.200 -0.521 0.000 0.826 66 S CB 1.158 64.249 63.200 -0.181 0.000 1.095 66 S HN 3.165 nan 8.310 nan 0.000 0.461 67 G N 1.583 110.280 108.800 -0.172 0.000 2.687 67 G HA2 -0.317 3.643 3.960 0.001 0.000 0.303 67 G HA3 -0.317 3.643 3.960 0.001 0.000 0.303 67 G C 0.820 175.728 174.900 0.014 0.000 1.209 67 G CA 1.497 46.553 45.100 -0.073 0.000 0.968 67 G HN 2.347 nan 8.290 nan 0.000 0.549 68 T N -2.812 111.721 114.554 -0.035 0.000 3.084 68 T HA 0.637 4.987 4.350 0.001 0.000 0.270 68 T C 0.460 175.194 174.700 0.057 0.000 1.008 68 T CA 1.246 63.387 62.100 0.068 0.000 0.900 68 T CB 0.694 69.585 68.868 0.038 0.000 1.084 68 T HN 1.377 nan 8.240 nan 0.000 0.538 69 S N 0.510 116.115 115.700 -0.157 0.000 2.647 69 S HA 0.733 5.204 4.470 0.001 0.000 0.300 69 S C -1.835 172.575 174.600 -0.318 0.000 1.129 69 S CA -0.612 57.527 58.200 -0.102 0.000 1.029 69 S CB 0.694 63.850 63.200 -0.072 0.000 1.007 69 S HN 0.374 nan 8.310 nan 0.000 0.484 70 Y N 1.303 121.681 120.300 0.129 0.000 2.605 70 Y HA 0.716 5.266 4.550 0.001 0.000 0.343 70 Y C 0.210 176.312 175.900 0.337 0.000 1.036 70 Y CA -0.660 57.572 58.100 0.221 0.000 1.065 70 Y CB 2.321 40.926 38.460 0.242 0.000 1.288 70 Y HN 0.699 nan 8.280 nan 0.000 0.481 71 S N 0.905 116.929 115.700 0.540 0.000 2.537 71 S HA 0.662 5.133 4.470 0.001 0.000 0.271 71 S C -1.981 172.598 174.600 -0.034 0.000 1.148 71 S CA -0.871 57.523 58.200 0.325 0.000 0.868 71 S CB 1.536 64.816 63.200 0.133 0.000 1.115 71 S HN 0.764 nan 8.310 nan 0.000 0.461 72 L N 1.621 122.507 121.223 -0.562 0.000 2.322 72 L HA 0.826 5.166 4.340 0.001 0.000 0.279 72 L C -0.940 175.705 176.870 -0.375 0.000 1.036 72 L CA 0.073 54.456 54.840 -0.762 0.000 0.807 72 L CB 1.978 43.194 42.059 -1.404 0.000 1.226 72 L HN 0.956 nan 8.230 nan 0.000 0.433 73 T N 5.458 119.855 114.554 -0.262 0.000 2.921 73 T HA 0.535 4.886 4.350 0.001 0.000 0.297 73 T C -0.582 173.967 174.700 -0.252 0.000 1.013 73 T CA -0.261 61.717 62.100 -0.204 0.000 0.990 73 T CB 1.227 70.017 68.868 -0.131 0.000 1.023 73 T HN 0.349 nan 8.240 nan 0.000 0.447 74 I N 2.667 123.042 120.570 -0.324 0.000 2.339 74 I HA 0.236 4.406 4.170 0.001 0.000 0.290 74 I C 1.582 177.536 176.117 -0.271 0.000 0.994 74 I CA -0.592 60.435 61.300 -0.455 0.000 1.191 74 I CB 1.926 39.565 38.000 -0.602 0.000 1.343 74 I HN 0.767 nan 8.210 nan 0.000 0.458 75 S N 2.903 118.467 115.700 -0.226 0.000 2.357 75 S HA -0.028 4.442 4.470 0.001 0.000 0.221 75 S C 0.907 175.434 174.600 -0.122 0.000 1.031 75 S CA 0.293 58.410 58.200 -0.139 0.000 0.982 75 S CB 0.062 63.200 63.200 -0.102 0.000 0.853 75 S HN 0.558 nan 8.310 nan 0.000 0.458 76 S N 0.859 116.477 115.700 -0.137 0.000 2.733 76 S HA 0.618 5.088 4.470 0.001 0.000 0.294 76 S C -0.802 173.727 174.600 -0.118 0.000 1.149 76 S CA -0.720 57.420 58.200 -0.101 0.000 1.034 76 S CB 1.045 64.205 63.200 -0.067 0.000 1.015 76 S HN 0.465 nan 8.310 nan 0.000 0.486 77 M N 4.677 124.218 119.600 -0.098 0.000 2.200 77 M HA 0.412 4.893 4.480 0.001 0.000 0.355 77 M C -0.445 175.830 176.300 -0.042 0.000 1.283 77 M CA 0.837 56.085 55.300 -0.087 0.000 1.124 77 M CB 0.172 32.733 32.600 -0.064 0.000 1.625 77 M HN 0.598 nan 8.290 nan 0.000 0.463 78 E N 2.962 123.153 120.200 -0.015 0.000 2.312 78 E HA 0.588 4.938 4.350 0.001 0.000 0.267 78 E C 0.356 176.984 176.600 0.046 0.000 0.894 78 E CA -0.376 56.036 56.400 0.021 0.000 0.773 78 E CB 1.612 31.337 29.700 0.043 0.000 1.241 78 E HN 0.857 nan 8.360 nan 0.000 0.432 79 A N 1.650 124.492 122.820 0.036 0.000 1.917 79 A HA -0.277 4.043 4.320 0.001 0.000 0.219 79 A C 1.838 179.459 177.584 0.062 0.000 1.182 79 A CA 2.053 54.111 52.037 0.035 0.000 0.633 79 A CB -0.481 18.529 19.000 0.017 0.000 0.819 79 A HN 0.811 nan 8.150 nan 0.000 0.448 80 E N -0.500 119.752 120.200 0.088 0.000 2.331 80 E HA -0.223 4.127 4.350 0.001 0.000 0.199 80 E C 0.535 177.236 176.600 0.168 0.000 1.008 80 E CA 1.197 57.669 56.400 0.121 0.000 0.843 80 E CB -0.087 29.703 29.700 0.149 0.000 0.761 80 E HN 0.595 nan 8.360 nan 0.000 0.507 81 D N -0.061 120.457 120.400 0.198 0.000 2.333 81 D HA 0.043 4.684 4.640 0.001 0.000 0.208 81 D C 0.158 176.602 176.300 0.241 0.000 0.984 81 D CA 0.332 54.518 54.000 0.310 0.000 0.873 81 D CB 0.051 41.035 40.800 0.306 0.000 0.935 81 D HN 0.126 nan 8.370 nan 0.000 0.521 82 A N 0.826 123.724 122.820 0.130 0.000 2.537 82 A HA 0.463 4.783 4.320 0.001 0.000 0.260 82 A C 0.426 178.019 177.584 0.015 0.000 1.082 82 A CA 0.578 52.667 52.037 0.088 0.000 0.765 82 A CB -0.134 18.897 19.000 0.051 0.000 1.019 82 A HN 0.219 nan 8.150 nan 0.000 0.507 83 A N 2.394 125.204 122.820 -0.016 0.000 2.483 83 A HA 0.745 5.066 4.320 0.001 0.000 0.294 83 A C -0.295 177.142 177.584 -0.246 0.000 1.077 83 A CA -0.363 51.538 52.037 -0.228 0.000 0.633 83 A CB 0.278 18.948 19.000 -0.551 0.000 1.318 83 A HN 0.906 nan 8.150 nan 0.000 0.455 84 T N 0.913 115.253 114.554 -0.358 0.000 2.824 84 T HA 0.625 4.975 4.350 0.001 0.000 0.280 84 T C -1.443 172.917 174.700 -0.568 0.000 0.995 84 T CA 0.279 62.169 62.100 -0.350 0.000 1.009 84 T CB 0.404 69.084 68.868 -0.313 0.000 0.955 84 T HN 0.351 nan 8.240 nan 0.000 0.452 85 Y N 1.705 121.889 120.300 -0.194 0.000 2.328 85 Y HA 0.468 5.018 4.550 0.001 0.000 0.337 85 Y C -0.569 175.335 175.900 0.008 0.000 0.966 85 Y CA -1.040 57.066 58.100 0.009 0.000 1.136 85 Y CB 0.934 39.478 38.460 0.140 0.000 1.170 85 Y HN 0.586 nan 8.280 nan 0.000 0.470 86 Y N 2.347 122.893 120.300 0.411 0.000 2.331 86 Y HA 0.437 4.987 4.550 0.000 0.000 0.338 86 Y C 0.432 176.550 175.900 0.364 0.000 0.992 86 Y CA -1.375 56.932 58.100 0.346 0.000 1.121 86 Y CB 0.936 39.544 38.460 0.247 0.000 1.184 86 Y HN 0.708 nan 8.280 nan 0.000 0.469 87 c N 3.063 121.767 118.600 0.173 0.000 2.459 87 c HA 0.659 5.230 4.570 0.001 0.000 0.374 87 c C -0.246 173.872 174.090 0.047 0.000 1.241 87 c CA -0.363 55.759 56.329 -0.344 0.000 2.352 87 c CB 0.267 42.167 42.510 -1.017 0.000 2.490 87 c HN 0.982 nan 8.230 nan 0.000 0.583 88 H N 2.051 121.012 119.070 -0.182 0.000 3.079 88 H HA 0.433 4.990 4.556 0.001 0.000 0.356 88 H C -1.806 173.382 175.328 -0.233 0.000 1.221 88 H CA -0.026 55.905 56.048 -0.194 0.000 1.185 88 H CB 2.091 31.803 29.762 -0.083 0.000 1.882 88 H HN 0.959 nan 8.280 nan 0.000 0.543 89 Q N 4.360 123.577 119.800 -0.972 0.000 2.397 89 Q HA 0.240 4.581 4.340 0.001 0.000 0.275 89 Q C -0.491 174.936 176.000 -0.954 0.000 1.090 89 Q CA -0.945 54.412 55.803 -0.743 0.000 0.809 89 Q CB 2.293 30.748 28.738 -0.472 0.000 1.362 89 Q HN 0.936 nan 8.270 nan 0.000 0.431 90 R N 1.318 121.414 120.500 -0.673 0.000 2.356 90 R HA 0.249 4.589 4.340 0.001 0.000 0.234 90 R C 0.362 176.169 176.300 -0.822 0.000 0.929 90 R CA 0.292 55.872 56.100 -0.867 0.000 1.084 90 R CB 0.264 30.346 30.300 -0.364 0.000 1.105 90 R HN 0.441 nan 8.270 nan 0.000 0.515 91 S N 0.996 116.363 115.700 -0.555 0.000 2.345 91 S HA -0.085 4.385 4.470 0.001 0.000 0.219 91 S C 1.583 175.999 174.600 -0.307 0.000 1.031 91 S CA 1.474 59.475 58.200 -0.331 0.000 0.984 91 S CB 0.164 63.242 63.200 -0.204 0.000 0.874 91 S HN 0.636 nan 8.310 nan 0.000 0.451 92 S N -1.479 114.022 115.700 -0.330 0.000 2.733 92 S HA 0.295 4.765 4.470 0.001 0.000 0.247 92 S C 0.100 174.711 174.600 0.018 0.000 1.043 92 S CA -0.390 57.758 58.200 -0.087 0.000 1.066 92 S CB -0.254 62.915 63.200 -0.051 0.000 1.045 92 S HN 0.423 nan 8.310 nan 0.000 0.586 93 Y N 1.936 122.122 120.300 -0.190 0.000 4.729 93 Y HA -0.265 4.285 4.550 0.001 0.000 0.239 93 Y C 0.682 176.469 175.900 -0.189 0.000 1.043 93 Y CA 0.579 58.574 58.100 -0.174 0.000 2.045 93 Y CB -2.786 35.669 38.460 -0.008 0.000 1.599 93 Y HN 0.583 nan 8.280 nan 0.000 0.655 94 T N -1.646 112.827 114.554 -0.134 0.000 2.913 94 T HA 0.564 4.914 4.350 0.001 0.000 0.297 94 T C -0.143 174.479 174.700 -0.131 0.000 1.029 94 T CA -0.518 61.549 62.100 -0.055 0.000 1.104 94 T CB 1.213 70.071 68.868 -0.016 0.000 0.964 94 T HN 0.128 nan 8.240 nan 0.000 0.532 95 F N 0.261 120.290 119.950 0.132 0.000 2.440 95 F HA 0.612 5.139 4.527 0.001 0.000 0.328 95 F C 1.374 177.234 175.800 0.100 0.000 1.070 95 F CA -0.583 57.496 58.000 0.133 0.000 1.011 95 F CB 1.106 40.130 39.000 0.040 0.000 1.226 95 F HN 0.932 nan 8.300 nan 0.000 0.491 96 G N 0.095 109.087 108.800 0.321 0.000 2.653 96 G HA2 0.359 4.320 3.960 0.001 0.000 0.265 96 G HA3 0.359 4.320 3.960 0.001 0.000 0.265 96 G C 0.970 176.061 174.900 0.317 0.000 1.237 96 G CA -0.222 45.017 45.100 0.232 0.000 0.946 96 G HN 0.902 nan 8.290 nan 0.000 0.522 97 G N -1.570 107.365 108.800 0.225 0.000 2.623 97 G HA2 0.470 4.430 3.960 0.001 0.000 0.214 97 G HA3 0.470 4.430 3.960 0.001 0.000 0.214 97 G C 0.964 175.983 174.900 0.199 0.000 1.138 97 G CA 0.949 46.178 45.100 0.216 0.000 0.794 97 G HN 1.997 nan 8.290 nan 0.000 0.535 98 G N -1.625 107.237 108.800 0.103 0.000 2.719 98 G HA2 0.105 4.066 3.960 0.001 0.000 0.686 98 G HA3 0.105 4.066 3.960 0.001 0.000 0.686 98 G C -0.560 174.288 174.900 -0.086 0.000 1.201 98 G CA -0.363 44.582 45.100 -0.259 0.000 0.768 98 G HN 0.532 nan 8.290 nan 0.000 0.629 99 T N 2.216 116.751 114.554 -0.033 0.000 2.786 99 T HA 0.507 4.858 4.350 0.001 0.000 0.283 99 T C 0.366 175.094 174.700 0.046 0.000 0.992 99 T CA -0.491 61.647 62.100 0.064 0.000 0.954 99 T CB 1.431 70.397 68.868 0.163 0.000 0.934 99 T HN 0.677 nan 8.240 nan 0.000 0.440 100 K N 3.600 124.016 120.400 0.027 0.000 2.276 100 K HA 0.448 4.768 4.320 0.001 0.000 0.285 100 K C -0.815 175.842 176.600 0.093 0.000 1.062 100 K CA -0.749 55.559 56.287 0.035 0.000 0.918 100 K CB 0.433 32.945 32.500 0.021 0.000 1.055 100 K HN 0.336 nan 8.250 nan 0.000 0.477 101 L N 4.118 125.423 121.223 0.136 0.000 2.272 101 L HA 0.382 4.723 4.340 0.001 0.000 0.289 101 L C -0.929 176.015 176.870 0.124 0.000 1.032 101 L CA 0.297 55.226 54.840 0.149 0.000 0.810 101 L CB 1.261 43.453 42.059 0.222 0.000 1.205 101 L HN 0.722 nan 8.230 nan 0.000 0.422 102 E N 4.068 124.341 120.200 0.122 0.000 2.355 102 E HA 0.513 4.863 4.350 0.001 0.000 0.261 102 E C -1.094 175.577 176.600 0.118 0.000 0.943 102 E CA -1.070 55.410 56.400 0.132 0.000 0.806 102 E CB 1.919 31.737 29.700 0.197 0.000 1.286 102 E HN 0.429 nan 8.360 nan 0.000 0.424 103 I N 1.901 122.532 120.570 0.102 0.000 2.325 103 I HA 0.191 4.362 4.170 0.001 0.000 0.291 103 I C 0.171 176.314 176.117 0.042 0.000 1.019 103 I CA -0.249 61.075 61.300 0.041 0.000 1.302 103 I CB 0.551 38.536 38.000 -0.025 0.000 1.401 103 I HN 0.361 nan 8.210 nan 0.000 0.485 104 K N 7.330 127.740 120.400 0.015 0.000 2.234 104 K HA 0.487 4.807 4.320 0.001 0.000 0.282 104 K C -0.381 176.075 176.600 -0.239 0.000 1.039 104 K CA -0.431 55.835 56.287 -0.035 0.000 0.928 104 K CB 0.975 33.514 32.500 0.066 0.000 1.039 104 K HN 0.732 nan 8.250 nan 0.000 0.470 105 R N 0.275 120.446 120.500 -0.549 0.000 2.795 105 R HA 0.295 4.636 4.340 0.001 0.000 0.268 105 R C -0.939 175.168 176.300 -0.322 0.000 1.041 105 R CA -0.916 54.943 56.100 -0.402 0.000 0.927 105 R CB -0.055 30.007 30.300 -0.396 0.000 1.235 105 R HN 0.564 nan 8.270 nan 0.000 0.463 106 T N -1.074 113.397 114.554 -0.137 0.000 2.903 106 T HA 0.240 4.591 4.350 0.001 0.000 0.314 106 T C 0.557 175.302 174.700 0.075 0.000 1.078 106 T CA -0.714 61.379 62.100 -0.012 0.000 1.114 106 T CB 0.529 69.399 68.868 0.003 0.000 0.987 106 T HN 0.365 nan 8.240 nan 0.000 0.548 107 V N 2.089 122.102 119.914 0.164 0.000 2.673 107 V HA 0.442 4.563 4.120 0.001 0.000 0.303 107 V C 0.816 177.046 176.094 0.227 0.000 1.046 107 V CA 0.255 62.712 62.300 0.262 0.000 1.126 107 V CB -0.068 31.869 31.823 0.191 0.000 0.934 107 V HN 1.267 nan 8.190 nan 0.000 0.487 108 A N 4.340 127.349 122.820 0.316 0.000 2.359 108 A HA 0.832 5.153 4.320 0.001 0.000 0.303 108 A C -0.075 177.675 177.584 0.277 0.000 1.066 108 A CA -0.249 51.934 52.037 0.243 0.000 0.730 108 A CB 1.365 20.487 19.000 0.204 0.000 1.211 108 A HN 1.321 nan 8.150 nan 0.000 0.439 109 A N 4.005 126.935 122.820 0.182 0.000 2.401 109 A HA 0.698 5.018 4.320 0.001 0.000 0.259 109 A C -2.314 175.303 177.584 0.056 0.000 1.103 109 A CA -1.307 50.807 52.037 0.128 0.000 0.789 109 A CB -0.307 18.744 19.000 0.084 0.000 1.035 109 A HN 0.584 nan 8.150 nan 0.000 0.491 110 P HA 0.182 nan 4.420 nan 0.000 0.276 110 P C -0.370 176.876 177.300 -0.090 0.000 1.230 110 P CA -0.085 62.991 63.100 -0.041 0.000 0.776 110 P CB 0.928 32.441 31.700 -0.313 0.000 0.888 111 S N 1.323 116.980 115.700 -0.072 0.000 2.548 111 S HA 0.273 4.744 4.470 0.001 0.000 0.277 111 S C 0.169 174.448 174.600 -0.534 0.000 1.315 111 S CA -0.434 57.581 58.200 -0.307 0.000 1.050 111 S CB 0.302 63.365 63.200 -0.228 0.000 0.918 111 S HN 0.218 nan 8.310 nan 0.000 0.497 112 V N 4.941 124.428 119.914 -0.712 0.000 2.409 112 V HA 0.533 4.653 4.120 0.001 0.000 0.291 112 V C -0.994 174.677 176.094 -0.704 0.000 1.020 112 V CA -0.544 61.438 62.300 -0.530 0.000 0.848 112 V CB 0.539 32.184 31.823 -0.296 0.000 0.990 112 V HN 0.730 nan 8.190 nan 0.000 0.430 113 F N 4.656 124.573 119.950 -0.055 0.000 2.546 113 F HA 0.694 5.221 4.527 0.000 0.000 0.320 113 F C -0.138 175.552 175.800 -0.184 0.000 1.076 113 F CA -0.814 57.086 58.000 -0.167 0.000 0.928 113 F CB 1.937 40.809 39.000 -0.213 0.000 1.189 113 F HN 0.295 nan 8.300 nan 0.000 0.465 114 I N 2.240 122.748 120.570 -0.103 0.000 2.569 114 I HA 0.557 4.728 4.170 0.001 0.000 0.296 114 I C -1.699 174.218 176.117 -0.333 0.000 1.028 114 I CA -0.717 60.563 61.300 -0.032 0.000 1.082 114 I CB 1.478 39.597 38.000 0.200 0.000 1.264 114 I HN 0.426 nan 8.210 nan 0.000 0.429 115 F N 7.242 127.264 119.950 0.120 0.000 2.477 115 F HA 0.545 5.072 4.527 0.000 0.000 0.335 115 F C -2.266 173.449 175.800 -0.142 0.000 1.130 115 F CA -2.251 55.728 58.000 -0.034 0.000 0.948 115 F CB 1.236 40.233 39.000 -0.006 0.000 1.154 115 F HN 0.230 nan 8.300 nan 0.000 0.439 116 P HA 0.229 nan 4.420 nan 0.000 0.274 116 P C -2.591 174.624 177.300 -0.142 0.000 1.237 116 P CA -1.400 61.432 63.100 -0.446 0.000 0.793 116 P CB 0.080 31.324 31.700 -0.760 0.000 0.977 117 P HA 0.015 nan 4.420 nan 0.000 0.264 117 P C 0.059 177.274 177.300 -0.141 0.000 1.193 117 P CA 0.233 63.204 63.100 -0.215 0.000 0.763 117 P CB 0.031 31.446 31.700 -0.474 0.000 0.810 118 S N 1.823 117.458 115.700 -0.110 0.000 2.576 118 S HA 0.014 4.484 4.470 0.001 0.000 0.272 118 S C 0.915 175.476 174.600 -0.066 0.000 1.352 118 S CA -0.197 57.958 58.200 -0.075 0.000 1.021 118 S CB 0.463 63.619 63.200 -0.073 0.000 0.887 118 S HN 0.409 nan 8.310 nan 0.000 0.542 119 D N 0.774 121.152 120.400 -0.037 0.000 2.117 119 D HA -0.140 4.501 4.640 0.001 0.000 0.197 119 D C 1.735 178.017 176.300 -0.029 0.000 0.987 119 D CA 1.430 55.418 54.000 -0.021 0.000 0.829 119 D CB -0.173 40.623 40.800 -0.006 0.000 0.961 119 D HN 0.859 nan 8.370 nan 0.000 0.460 120 E N 0.782 120.961 120.200 -0.035 0.000 2.110 120 E HA -0.201 4.149 4.350 0.001 0.000 0.193 120 E C 2.059 178.632 176.600 -0.044 0.000 0.988 120 E CA 0.735 57.114 56.400 -0.035 0.000 0.804 120 E CB 0.088 29.766 29.700 -0.037 0.000 0.745 120 E HN 0.244 nan 8.360 nan 0.000 0.458 121 Q N 0.154 119.917 119.800 -0.063 0.000 2.167 121 Q HA -0.134 4.207 4.340 0.001 0.000 0.202 121 Q C 2.284 178.239 176.000 -0.075 0.000 0.970 121 Q CA 0.804 56.562 55.803 -0.076 0.000 0.855 121 Q CB 0.054 28.730 28.738 -0.104 0.000 0.911 121 Q HN 0.352 nan 8.270 nan 0.000 0.438 122 L N 0.280 121.460 121.223 -0.072 0.000 2.275 122 L HA -0.160 4.180 4.340 0.001 0.000 0.215 122 L C 2.134 178.993 176.870 -0.020 0.000 1.119 122 L CA 0.721 55.530 54.840 -0.052 0.000 0.790 122 L CB -0.093 41.949 42.059 -0.028 0.000 0.919 122 L HN 0.035 nan 8.230 nan 0.000 0.443 123 K N 0.127 120.515 120.400 -0.020 0.000 2.057 123 K HA -0.103 4.217 4.320 0.001 0.000 0.206 123 K C 2.302 178.893 176.600 -0.014 0.000 1.050 123 K CA 1.518 57.798 56.287 -0.011 0.000 0.935 123 K CB -0.401 32.092 32.500 -0.012 0.000 0.715 123 K HN 0.305 nan 8.250 nan 0.000 0.439 124 S N -1.150 114.537 115.700 -0.023 0.000 2.507 124 S HA 0.034 4.505 4.470 0.001 0.000 0.235 124 S C 1.490 176.077 174.600 -0.021 0.000 0.988 124 S CA 0.795 58.981 58.200 -0.023 0.000 0.944 124 S CB -0.132 63.050 63.200 -0.030 0.000 0.762 124 S HN 0.424 nan 8.310 nan 0.000 0.526 125 G N -0.174 108.613 108.800 -0.022 0.000 2.179 125 G HA2 -0.149 3.811 3.960 0.001 0.000 0.220 125 G HA3 -0.149 3.811 3.960 0.001 0.000 0.220 125 G C 0.057 174.944 174.900 -0.022 0.000 0.990 125 G CA 0.003 45.095 45.100 -0.013 0.000 0.646 125 G HN 0.760 nan 8.290 nan 0.000 0.517 126 T N -0.101 114.425 114.554 -0.047 0.000 2.908 126 T HA 0.825 5.176 4.350 0.001 0.000 0.290 126 T C -0.208 174.415 174.700 -0.128 0.000 1.034 126 T CA 0.155 62.215 62.100 -0.067 0.000 1.010 126 T CB 2.300 71.132 68.868 -0.061 0.000 1.068 126 T HN 1.535 nan 8.240 nan 0.000 0.481 127 A N 1.404 124.120 122.820 -0.173 0.000 2.335 127 A HA 0.735 5.055 4.320 0.001 0.000 0.304 127 A C -0.316 177.109 177.584 -0.265 0.000 1.118 127 A CA -0.714 51.129 52.037 -0.324 0.000 0.757 127 A CB 1.148 19.783 19.000 -0.607 0.000 1.188 127 A HN 0.631 nan 8.150 nan 0.000 0.460 128 S N 1.192 116.748 115.700 -0.240 0.000 2.498 128 S HA 0.512 4.982 4.470 0.001 0.000 0.317 128 S C -0.389 174.115 174.600 -0.161 0.000 1.090 128 S CA -0.411 57.679 58.200 -0.183 0.000 1.089 128 S CB 1.246 64.373 63.200 -0.121 0.000 0.997 128 S HN 0.600 nan 8.310 nan 0.000 0.470 129 V N 4.515 124.323 119.914 -0.176 0.000 2.370 129 V HA 0.414 4.535 4.120 0.001 0.000 0.279 129 V C -0.207 175.956 176.094 0.114 0.000 1.029 129 V CA -0.626 61.656 62.300 -0.031 0.000 0.870 129 V CB 1.363 33.146 31.823 -0.067 0.000 0.984 129 V HN 0.632 nan 8.190 nan 0.000 0.451 130 V N 4.409 124.513 119.914 0.316 0.000 2.370 130 V HA 0.314 4.434 4.120 0.001 0.000 0.283 130 V C -0.008 176.433 176.094 0.579 0.000 1.023 130 V CA -0.439 62.110 62.300 0.415 0.000 0.857 130 V CB 1.536 33.532 31.823 0.289 0.000 0.985 130 V HN 0.989 nan 8.190 nan 0.000 0.443 131 c N 7.351 126.297 118.600 0.577 0.000 2.281 131 c HA 0.767 5.337 4.570 0.001 0.000 0.325 131 c C -0.321 173.953 174.090 0.307 0.000 1.282 131 c CA -0.581 55.966 56.329 0.363 0.000 1.640 131 c CB 0.199 42.770 42.510 0.101 0.000 2.288 131 c HN 0.831 nan 8.230 nan 0.000 0.507 132 L N 7.072 128.492 121.223 0.328 0.000 2.333 132 L HA 0.748 5.089 4.340 0.001 0.000 0.280 132 L C -1.248 175.792 176.870 0.283 0.000 1.004 132 L CA -0.122 54.931 54.840 0.354 0.000 0.820 132 L CB 1.276 43.633 42.059 0.496 0.000 1.247 132 L HN 0.541 nan 8.230 nan 0.000 0.416 133 L N 5.176 126.540 121.223 0.234 0.000 2.276 133 L HA 0.508 4.848 4.340 0.001 0.000 0.286 133 L C -0.319 176.775 176.870 0.373 0.000 1.024 133 L CA 0.053 55.003 54.840 0.183 0.000 0.826 133 L CB 0.968 43.046 42.059 0.030 0.000 1.211 133 L HN 0.646 nan 8.230 nan 0.000 0.422 134 N N 2.685 121.581 118.700 0.327 0.000 2.399 134 N HA 0.375 5.115 4.740 0.001 0.000 0.295 134 N C -0.701 174.970 175.510 0.269 0.000 1.048 134 N CA -0.329 52.921 53.050 0.334 0.000 0.886 134 N CB 0.809 39.560 38.487 0.439 0.000 1.185 134 N HN 0.382 nan 8.380 nan 0.000 0.487 135 N N 1.775 120.565 118.700 0.149 0.000 2.614 135 N HA -0.230 4.510 4.740 0.001 0.000 0.276 135 N C -1.401 174.189 175.510 0.133 0.000 1.119 135 N CA 0.955 54.043 53.050 0.063 0.000 0.742 135 N CB -1.241 37.292 38.487 0.077 0.000 0.900 135 N HN 0.467 nan 8.380 nan 0.000 0.549 136 F N -0.903 119.094 119.950 0.077 0.000 2.611 136 F HA 0.829 5.356 4.527 0.000 0.000 0.324 136 F C -0.620 175.342 175.800 0.270 0.000 1.061 136 F CA -1.366 56.665 58.000 0.051 0.000 0.954 136 F CB 1.429 40.268 39.000 -0.267 0.000 1.301 136 F HN 0.060 nan 8.300 nan 0.000 0.482 137 Y N 2.127 122.687 120.300 0.433 0.000 2.513 137 Y HA 0.593 5.143 4.550 0.001 0.000 0.340 137 Y C -2.922 173.300 175.900 0.536 0.000 1.055 137 Y CA -2.256 56.116 58.100 0.454 0.000 1.020 137 Y CB 2.669 41.280 38.460 0.252 0.000 1.301 137 Y HN 0.513 nan 8.280 nan 0.000 0.453 138 P HA 0.214 nan 4.420 nan 0.000 0.293 138 P C 0.282 177.524 177.300 -0.096 0.000 1.304 138 P CA -0.206 62.453 63.100 -0.736 0.000 0.767 138 P CB 1.213 32.553 31.700 -0.601 0.000 1.247 139 R N 0.001 120.207 120.500 -0.490 0.000 2.096 139 R HA -0.092 4.248 4.340 0.001 0.000 0.235 139 R C 0.707 176.992 176.300 -0.025 0.000 1.127 139 R CA 0.985 56.777 56.100 -0.514 0.000 0.968 139 R CB -0.537 29.211 30.300 -0.920 0.000 0.861 139 R HN 0.577 nan 8.270 nan 0.000 0.440 140 E N 0.660 120.818 120.200 -0.069 0.000 2.491 140 E HA 0.097 4.447 4.350 0.001 0.000 0.250 140 E C -1.387 175.229 176.600 0.027 0.000 1.061 140 E CA -0.040 56.337 56.400 -0.039 0.000 0.942 140 E CB 0.274 29.925 29.700 -0.080 0.000 0.957 140 E HN 0.297 nan 8.360 nan 0.000 0.480 141 A N 5.164 127.979 122.820 -0.009 0.000 2.549 141 A HA 0.434 4.754 4.320 0.001 0.000 0.297 141 A C -1.155 176.383 177.584 -0.076 0.000 1.061 141 A CA -0.838 51.157 52.037 -0.069 0.000 0.690 141 A CB 1.715 20.542 19.000 -0.289 0.000 1.287 141 A HN 0.522 nan 8.150 nan 0.000 0.402 142 K N 1.882 122.230 120.400 -0.087 0.000 2.274 142 K HA 0.666 4.987 4.320 0.001 0.000 0.262 142 K C -1.641 174.895 176.600 -0.108 0.000 0.961 142 K CA -0.327 55.914 56.287 -0.076 0.000 0.833 142 K CB 1.540 34.002 32.500 -0.063 0.000 1.102 142 K HN 0.481 nan 8.250 nan 0.000 0.436 143 V N 4.265 124.119 119.914 -0.101 0.000 2.540 143 V HA 0.375 4.496 4.120 0.001 0.000 0.302 143 V C -0.690 175.308 176.094 -0.160 0.000 1.035 143 V CA -0.807 61.393 62.300 -0.165 0.000 0.873 143 V CB 1.779 33.502 31.823 -0.168 0.000 0.992 143 V HN 0.823 nan 8.190 nan 0.000 0.428 144 Q N 2.247 121.900 119.800 -0.245 0.000 2.423 144 Q HA 0.505 4.846 4.340 0.001 0.000 0.278 144 Q C -1.795 174.018 176.000 -0.310 0.000 1.097 144 Q CA -0.623 55.080 55.803 -0.167 0.000 0.809 144 Q CB 3.154 31.847 28.738 -0.076 0.000 1.391 144 Q HN 0.711 nan 8.270 nan 0.000 0.428 145 W N 1.309 122.617 121.300 0.013 0.000 2.520 145 W HA 0.492 5.153 4.660 0.001 0.000 0.323 145 W C -0.293 176.217 176.519 -0.014 0.000 1.062 145 W CA -0.442 56.916 57.345 0.022 0.000 1.215 145 W CB 1.403 30.895 29.460 0.053 0.000 1.340 145 W HN 0.185 nan 8.180 nan 0.000 0.516 146 K N 2.549 123.072 120.400 0.204 0.000 2.578 146 K HA 0.475 4.795 4.320 0.001 0.000 0.250 146 K C -1.417 175.164 176.600 -0.032 0.000 0.955 146 K CA -0.792 55.524 56.287 0.049 0.000 0.825 146 K CB 2.137 34.627 32.500 -0.017 0.000 1.151 146 K HN 0.173 nan 8.250 nan 0.000 0.432 147 V N 3.029 122.851 119.914 -0.154 0.000 2.370 147 V HA 0.129 4.249 4.120 0.001 0.000 0.283 147 V C 0.068 175.918 176.094 -0.406 0.000 1.023 147 V CA -0.648 61.400 62.300 -0.419 0.000 0.857 147 V CB 1.229 32.698 31.823 -0.590 0.000 0.985 147 V HN 0.862 nan 8.190 nan 0.000 0.443 148 D N 4.310 124.494 120.400 -0.360 0.000 2.701 148 D HA -0.202 4.438 4.640 0.001 0.000 0.235 148 D C 0.717 176.927 176.300 -0.150 0.000 1.155 148 D CA 1.114 54.982 54.000 -0.220 0.000 0.649 148 D CB -0.833 39.867 40.800 -0.168 0.000 1.050 148 D HN 0.879 nan 8.370 nan 0.000 0.425 149 N N -2.886 115.733 118.700 -0.135 0.000 2.741 149 N HA -0.213 4.528 4.740 0.001 0.000 0.250 149 N C -0.128 175.333 175.510 -0.081 0.000 1.115 149 N CA 1.295 54.291 53.050 -0.090 0.000 0.724 149 N CB -1.385 37.061 38.487 -0.068 0.000 1.090 149 N HN 0.604 nan 8.380 nan 0.000 0.558 150 A N 0.384 123.139 122.820 -0.107 0.000 2.258 150 A HA 0.609 4.929 4.320 0.001 0.000 0.316 150 A C 0.235 177.786 177.584 -0.054 0.000 1.279 150 A CA -0.631 51.355 52.037 -0.084 0.000 0.876 150 A CB 0.797 19.728 19.000 -0.115 0.000 1.170 150 A HN 0.245 nan 8.150 nan 0.000 0.520 151 L N 2.652 123.862 121.223 -0.022 0.000 2.477 151 L HA 0.173 4.514 4.340 0.001 0.000 0.272 151 L C 0.046 176.934 176.870 0.030 0.000 1.157 151 L CA 0.741 55.588 54.840 0.011 0.000 0.889 151 L CB 0.261 42.325 42.059 0.008 0.000 1.158 151 L HN 0.653 nan 8.230 nan 0.000 0.473 152 Q N 3.522 123.368 119.800 0.077 0.000 2.235 152 Q HA 0.582 4.922 4.340 0.001 0.000 0.250 152 Q C -0.559 175.501 176.000 0.100 0.000 0.909 152 Q CA -0.190 55.665 55.803 0.086 0.000 0.910 152 Q CB 1.743 30.552 28.738 0.118 0.000 1.223 152 Q HN 0.813 nan 8.270 nan 0.000 0.432 153 S N -1.447 114.294 115.700 0.068 0.000 2.541 153 S HA 0.717 5.187 4.470 0.001 0.000 0.271 153 S C 0.468 175.096 174.600 0.047 0.000 1.133 153 S CA -0.084 58.156 58.200 0.066 0.000 0.876 153 S CB 1.843 65.073 63.200 0.050 0.000 1.105 153 S HN 0.867 nan 8.310 nan 0.000 0.470 154 G N 2.288 111.116 108.800 0.047 0.000 2.241 154 G HA2 -0.292 3.669 3.960 0.001 0.000 0.244 154 G HA3 -0.292 3.669 3.960 0.001 0.000 0.244 154 G C 0.278 175.191 174.900 0.023 0.000 0.998 154 G CA 0.349 45.469 45.100 0.033 0.000 0.621 154 G HN 1.456 nan 8.290 nan 0.000 0.519 155 N N 0.303 119.013 118.700 0.016 0.000 2.328 155 N HA 0.384 5.124 4.740 0.001 0.000 0.247 155 N C 0.125 175.604 175.510 -0.051 0.000 1.165 155 N CA 0.720 53.761 53.050 -0.015 0.000 0.873 155 N CB 0.389 38.863 38.487 -0.022 0.000 1.125 155 N HN 1.090 nan 8.380 nan 0.000 0.513 156 S N -0.957 114.740 115.700 -0.005 0.000 2.546 156 S HA 0.548 5.018 4.470 0.001 0.000 0.274 156 S C -1.093 173.549 174.600 0.070 0.000 1.121 156 S CA -0.711 57.492 58.200 0.004 0.000 0.887 156 S CB 2.497 65.736 63.200 0.066 0.000 1.094 156 S HN 0.142 nan 8.310 nan 0.000 0.474 157 Q N 0.869 120.715 119.800 0.077 0.000 2.394 157 Q HA 0.496 4.836 4.340 0.001 0.000 0.273 157 Q C -1.187 174.885 176.000 0.120 0.000 1.089 157 Q CA -0.691 55.163 55.803 0.085 0.000 0.812 157 Q CB 2.619 31.387 28.738 0.051 0.000 1.353 157 Q HN 0.757 nan 8.270 nan 0.000 0.438 158 E N 0.609 120.876 120.200 0.111 0.000 2.207 158 E HA 0.525 4.876 4.350 0.001 0.000 0.270 158 E C -1.243 175.416 176.600 0.098 0.000 0.927 158 E CA -0.488 55.985 56.400 0.121 0.000 0.799 158 E CB 2.255 32.022 29.700 0.112 0.000 1.172 158 E HN 0.268 nan 8.360 nan 0.000 0.404 159 S N 1.470 117.235 115.700 0.108 0.000 2.538 159 S HA 0.525 4.996 4.470 0.001 0.000 0.288 159 S C -1.334 173.332 174.600 0.110 0.000 1.108 159 S CA -0.622 57.634 58.200 0.093 0.000 0.971 159 S CB 1.168 64.416 63.200 0.080 0.000 1.041 159 S HN 0.230 nan 8.310 nan 0.000 0.483 160 V N 4.184 124.157 119.914 0.100 0.000 2.531 160 V HA 0.498 4.618 4.120 0.001 0.000 0.301 160 V C 0.581 176.739 176.094 0.107 0.000 1.034 160 V CA -0.855 61.516 62.300 0.117 0.000 0.865 160 V CB 1.647 33.534 31.823 0.107 0.000 0.995 160 V HN 1.020 nan 8.190 nan 0.000 0.424 161 T N 1.400 116.018 114.554 0.108 0.000 2.766 161 T HA 0.352 4.702 4.350 0.001 0.000 0.295 161 T C 0.108 174.880 174.700 0.119 0.000 1.024 161 T CA -0.609 61.540 62.100 0.081 0.000 1.018 161 T CB 0.871 69.762 68.868 0.039 0.000 1.002 161 T HN 0.595 nan 8.240 nan 0.000 0.532 162 E N 0.794 121.032 120.200 0.064 0.000 2.392 162 E HA 0.072 4.422 4.350 0.001 0.000 0.256 162 E C 0.346 176.897 176.600 -0.081 0.000 1.145 162 E CA -0.251 56.180 56.400 0.052 0.000 0.929 162 E CB 0.400 30.112 29.700 0.020 0.000 0.998 162 E HN 0.635 nan 8.360 nan 0.000 0.442 163 Q N 1.553 121.237 119.800 -0.194 0.000 2.269 163 Q HA -0.080 4.260 4.340 0.001 0.000 0.300 163 Q C 0.150 176.016 176.000 -0.223 0.000 1.070 163 Q CA 0.503 56.059 55.803 -0.413 0.000 0.957 163 Q CB 0.372 28.915 28.738 -0.325 0.000 1.131 163 Q HN 0.361 nan 8.270 nan 0.000 0.377 164 D N 1.133 121.394 120.400 -0.232 0.000 2.449 164 D HA -0.071 4.569 4.640 0.001 0.000 0.236 164 D C 0.812 177.050 176.300 -0.103 0.000 1.149 164 D CA 0.349 54.268 54.000 -0.134 0.000 0.878 164 D CB 0.950 41.677 40.800 -0.122 0.000 1.198 164 D HN 0.643 nan 8.370 nan 0.000 0.446 165 S N 3.172 118.832 115.700 -0.067 0.000 2.453 165 S HA -0.094 4.376 4.470 0.001 0.000 0.231 165 S C 1.231 175.804 174.600 -0.045 0.000 1.005 165 S CA 0.588 58.759 58.200 -0.048 0.000 0.949 165 S CB 0.257 63.438 63.200 -0.031 0.000 0.774 165 S HN 0.427 nan 8.310 nan 0.000 0.510 166 K N 0.888 121.259 120.400 -0.048 0.000 2.312 166 K HA 0.277 4.597 4.320 0.001 0.000 0.206 166 K C 1.424 177.993 176.600 -0.052 0.000 1.121 166 K CA 0.726 56.988 56.287 -0.041 0.000 0.923 166 K CB -0.905 31.578 32.500 -0.028 0.000 1.162 166 K HN 0.200 nan 8.250 nan 0.000 0.478 167 D N 1.463 121.828 120.400 -0.059 0.000 2.144 167 D HA -0.042 4.598 4.640 0.001 0.000 0.200 167 D C 0.063 176.304 176.300 -0.098 0.000 0.978 167 D CA 0.861 54.823 54.000 -0.064 0.000 0.833 167 D CB 0.039 40.805 40.800 -0.057 0.000 0.961 167 D HN 0.003 nan 8.370 nan 0.000 0.470 168 S N -1.323 114.300 115.700 -0.128 0.000 3.476 168 S HA -0.171 4.299 4.470 0.001 0.000 0.309 168 S C 0.507 174.980 174.600 -0.213 0.000 1.222 168 S CA 0.877 58.971 58.200 -0.177 0.000 0.922 168 S CB -1.992 61.102 63.200 -0.177 0.000 1.023 168 S HN 0.570 nan 8.310 nan 0.000 0.591 169 T N -1.320 113.106 114.554 -0.213 0.000 2.923 169 T HA 0.760 5.110 4.350 0.001 0.000 0.281 169 T C -0.357 174.051 174.700 -0.486 0.000 0.995 169 T CA -0.627 61.348 62.100 -0.208 0.000 0.985 169 T CB 1.014 69.828 68.868 -0.089 0.000 1.114 169 T HN 0.159 nan 8.240 nan 0.000 0.548 170 Y N -0.605 119.453 120.300 -0.404 0.000 2.509 170 Y HA 0.633 5.184 4.550 0.000 0.000 0.341 170 Y C 0.427 175.881 175.900 -0.743 0.000 1.038 170 Y CA -0.856 56.891 58.100 -0.589 0.000 1.089 170 Y CB 2.515 40.503 38.460 -0.786 0.000 1.241 170 Y HN 0.722 nan 8.280 nan 0.000 0.468 171 S N 2.639 118.233 115.700 -0.177 0.000 2.536 171 S HA 0.728 5.198 4.470 0.001 0.000 0.298 171 S C -1.578 173.128 174.600 0.176 0.000 1.083 171 S CA -0.796 57.415 58.200 0.019 0.000 0.995 171 S CB 1.678 64.922 63.200 0.073 0.000 1.058 171 S HN 0.583 nan 8.310 nan 0.000 0.488 172 L N 2.547 123.974 121.223 0.340 0.000 2.464 172 L HA 0.688 5.028 4.340 0.001 0.000 0.266 172 L C -0.771 176.244 176.870 0.241 0.000 0.965 172 L CA -0.262 54.758 54.840 0.300 0.000 0.833 172 L CB 1.878 44.173 42.059 0.393 0.000 1.296 172 L HN 0.792 nan 8.230 nan 0.000 0.405 173 S N 2.283 118.101 115.700 0.197 0.000 2.501 173 S HA 0.722 5.192 4.470 0.001 0.000 0.301 173 S C -0.635 174.090 174.600 0.210 0.000 1.096 173 S CA -0.603 57.720 58.200 0.205 0.000 1.063 173 S CB 1.865 65.170 63.200 0.174 0.000 1.042 173 S HN 0.610 nan 8.310 nan 0.000 0.494 174 S N 1.504 117.369 115.700 0.275 0.000 2.502 174 S HA 0.713 5.183 4.470 0.001 0.000 0.304 174 S C -0.977 173.910 174.600 0.479 0.000 1.097 174 S CA -0.466 57.958 58.200 0.373 0.000 1.045 174 S CB 1.159 64.600 63.200 0.402 0.000 1.019 174 S HN 0.832 nan 8.310 nan 0.000 0.481 175 T N 5.152 119.889 114.554 0.305 0.000 2.809 175 T HA 0.405 4.755 4.350 0.001 0.000 0.284 175 T C -0.814 173.785 174.700 -0.169 0.000 0.992 175 T CA -0.503 61.658 62.100 0.101 0.000 0.957 175 T CB 0.961 69.858 68.868 0.048 0.000 0.942 175 T HN 0.587 nan 8.240 nan 0.000 0.439 176 L N 3.834 124.739 121.223 -0.530 0.000 2.257 176 L HA 0.424 4.764 4.340 0.001 0.000 0.290 176 L C -0.343 176.311 176.870 -0.359 0.000 1.044 176 L CA -0.266 54.136 54.840 -0.730 0.000 0.810 176 L CB 0.851 42.125 42.059 -1.309 0.000 1.193 176 L HN 0.681 nan 8.230 nan 0.000 0.425 177 T N 6.290 120.708 114.554 -0.227 0.000 2.772 177 T HA 0.619 4.969 4.350 0.001 0.000 0.288 177 T C -0.246 174.399 174.700 -0.092 0.000 0.994 177 T CA -0.291 61.725 62.100 -0.139 0.000 0.951 177 T CB 1.191 70.004 68.868 -0.091 0.000 0.933 177 T HN 0.386 nan 8.240 nan 0.000 0.447 178 L N 2.109 123.290 121.223 -0.071 0.000 2.424 178 L HA 0.555 4.896 4.340 0.001 0.000 0.258 178 L C 0.445 177.317 176.870 0.003 0.000 0.995 178 L CA -1.189 53.650 54.840 -0.002 0.000 0.821 178 L CB 2.396 44.500 42.059 0.076 0.000 1.383 178 L HN 0.681 nan 8.230 nan 0.000 0.410 179 S N -0.013 115.707 115.700 0.034 0.000 2.572 179 S HA 0.091 4.561 4.470 0.001 0.000 0.279 179 S C 0.874 175.518 174.600 0.073 0.000 1.341 179 S CA -0.405 57.816 58.200 0.034 0.000 1.043 179 S CB 1.187 64.408 63.200 0.035 0.000 0.887 179 S HN 0.773 nan 8.310 nan 0.000 0.516 180 K N 1.507 121.940 120.400 0.055 0.000 2.173 180 K HA -0.218 4.102 4.320 0.001 0.000 0.207 180 K C 2.124 178.807 176.600 0.137 0.000 1.046 180 K CA 1.462 57.811 56.287 0.102 0.000 0.929 180 K CB -0.815 31.721 32.500 0.060 0.000 0.720 180 K HN 0.805 nan 8.250 nan 0.000 0.453 181 A N 1.731 124.603 122.820 0.087 0.000 1.845 181 A HA -0.205 4.115 4.320 0.001 0.000 0.215 181 A C 1.691 179.318 177.584 0.073 0.000 1.195 181 A CA 2.059 54.134 52.037 0.063 0.000 0.616 181 A CB -0.699 18.323 19.000 0.037 0.000 0.832 181 A HN 0.373 nan 8.150 nan 0.000 0.443 182 D N -1.588 118.874 120.400 0.103 0.000 2.104 182 D HA -0.184 4.457 4.640 0.001 0.000 0.194 182 D C 1.702 178.148 176.300 0.244 0.000 0.994 182 D CA 1.713 55.800 54.000 0.145 0.000 0.830 182 D CB -0.597 40.307 40.800 0.172 0.000 0.959 182 D HN 0.569 nan 8.370 nan 0.000 0.452 183 Y N 1.732 122.119 120.300 0.145 0.000 2.097 183 Y HA -0.214 4.336 4.550 -0.000 0.000 0.282 183 Y C 2.012 178.043 175.900 0.218 0.000 1.152 183 Y CA 1.815 60.040 58.100 0.208 0.000 1.136 183 Y CB -0.200 38.297 38.460 0.061 0.000 0.975 183 Y HN 0.015 nan 8.280 nan 0.000 0.498 184 E N -0.290 119.953 120.200 0.071 0.000 2.274 184 E HA -0.153 4.197 4.350 0.001 0.000 0.194 184 E C 1.833 178.376 176.600 -0.095 0.000 0.996 184 E CA 0.678 57.052 56.400 -0.043 0.000 0.840 184 E CB -0.078 29.643 29.700 0.034 0.000 0.772 184 E HN 0.477 nan 8.360 nan 0.000 0.491 185 K N 0.053 120.369 120.400 -0.140 0.000 2.515 185 K HA -0.028 4.292 4.320 0.001 0.000 0.196 185 K C 0.439 176.698 176.600 -0.567 0.000 1.038 185 K CA 0.587 56.669 56.287 -0.343 0.000 0.967 185 K CB 0.146 32.391 32.500 -0.425 0.000 0.780 185 K HN 0.148 nan 8.250 nan 0.000 0.483 186 H N -1.574 117.450 119.070 -0.077 0.000 2.908 186 H HA 0.197 4.753 4.556 0.001 0.000 0.350 186 H C 0.389 175.602 175.328 -0.192 0.000 1.217 186 H CA -0.536 55.413 56.048 -0.165 0.000 1.168 186 H CB 1.997 31.596 29.762 -0.271 0.000 1.891 186 H HN -0.251 nan 8.280 nan 0.000 0.566 187 K N -0.066 120.268 120.400 -0.110 0.000 2.418 187 K HA 0.218 4.538 4.320 0.001 0.000 0.208 187 K C -0.488 176.001 176.600 -0.186 0.000 1.261 187 K CA 0.436 56.660 56.287 -0.106 0.000 0.874 187 K CB 0.400 32.860 32.500 -0.067 0.000 1.451 187 K HN 0.225 nan 8.250 nan 0.000 0.466 188 V N 2.805 122.530 119.914 -0.314 0.000 2.394 188 V HA 0.361 4.481 4.120 0.001 0.000 0.282 188 V C -1.175 174.579 176.094 -0.568 0.000 1.031 188 V CA -0.608 61.499 62.300 -0.321 0.000 0.881 188 V CB 0.875 32.580 31.823 -0.198 0.000 0.982 188 V HN 0.147 nan 8.190 nan 0.000 0.451 189 Y N 3.018 123.073 120.300 -0.408 0.000 2.345 189 Y HA 0.703 5.253 4.550 -0.000 0.000 0.331 189 Y C 0.383 176.189 175.900 -0.158 0.000 0.959 189 Y CA -0.422 57.488 58.100 -0.317 0.000 1.204 189 Y CB 1.826 39.958 38.460 -0.546 0.000 1.135 189 Y HN 0.717 nan 8.280 nan 0.000 0.477 190 A N 2.335 125.222 122.820 0.111 0.000 2.342 190 A HA 0.619 4.940 4.320 0.001 0.000 0.323 190 A C -1.141 176.424 177.584 -0.031 0.000 1.125 190 A CA -0.654 51.406 52.037 0.038 0.000 0.785 190 A CB 0.807 19.787 19.000 -0.035 0.000 1.221 190 A HN 0.837 nan 8.150 nan 0.000 0.463 191 c N 2.386 120.865 118.600 -0.202 0.000 2.264 191 c HA 0.616 5.186 4.570 0.001 0.000 0.324 191 c C -0.035 173.851 174.090 -0.339 0.000 1.267 191 c CA -0.358 55.645 56.329 -0.544 0.000 1.618 191 c CB -0.371 41.798 42.510 -0.569 0.000 2.278 191 c HN 0.878 nan 8.230 nan 0.000 0.499 192 E N 4.583 124.577 120.200 -0.344 0.000 2.129 192 E HA 0.535 4.885 4.350 0.001 0.000 0.268 192 E C -1.261 175.213 176.600 -0.211 0.000 0.900 192 E CA -0.271 55.999 56.400 -0.216 0.000 0.755 192 E CB 1.366 30.973 29.700 -0.155 0.000 1.117 192 E HN 0.628 nan 8.360 nan 0.000 0.410 193 V N 3.856 123.663 119.914 -0.178 0.000 2.435 193 V HA 0.366 4.486 4.120 0.001 0.000 0.290 193 V C -0.153 175.865 176.094 -0.127 0.000 1.030 193 V CA -0.539 61.657 62.300 -0.172 0.000 0.881 193 V CB 1.892 33.600 31.823 -0.191 0.000 0.983 193 V HN 0.678 nan 8.190 nan 0.000 0.445 194 T N 4.833 119.318 114.554 -0.114 0.000 2.815 194 T HA 0.517 4.868 4.350 0.001 0.000 0.289 194 T C -0.837 173.835 174.700 -0.046 0.000 1.000 194 T CA -0.331 61.722 62.100 -0.079 0.000 0.958 194 T CB 0.383 69.205 68.868 -0.076 0.000 0.944 194 T HN 0.793 nan 8.240 nan 0.000 0.442 195 H N 1.799 120.775 119.070 -0.155 0.000 3.046 195 H HA 0.240 4.796 4.556 0.001 0.000 0.361 195 H C 0.584 175.855 175.328 -0.095 0.000 1.235 195 H CA -0.495 55.455 56.048 -0.164 0.000 1.146 195 H CB 2.129 31.741 29.762 -0.251 0.000 1.859 195 H HN 0.625 nan 8.280 nan 0.000 0.548 196 Q N 2.302 121.691 119.800 -0.686 0.000 2.112 196 Q HA -0.111 4.229 4.340 0.001 0.000 0.206 196 Q C 1.516 177.415 176.000 -0.168 0.000 0.987 196 Q CA 2.089 57.655 55.803 -0.396 0.000 0.858 196 Q CB -0.284 28.196 28.738 -0.429 0.000 0.905 196 Q HN 0.837 nan 8.270 nan 0.000 0.420 197 G N -0.432 108.356 108.800 -0.019 0.000 2.776 197 G HA2 0.086 4.046 3.960 0.001 0.000 0.209 197 G HA3 0.086 4.046 3.960 0.001 0.000 0.209 197 G C 0.062 175.028 174.900 0.111 0.000 1.145 197 G CA 0.016 45.217 45.100 0.169 0.000 0.791 197 G HN 0.083 nan 8.290 nan 0.000 0.530 198 L N 0.131 121.396 121.223 0.069 0.000 2.303 198 L HA 0.447 4.788 4.340 0.001 0.000 0.266 198 L C 0.558 177.423 176.870 -0.009 0.000 1.011 198 L CA -0.949 53.903 54.840 0.020 0.000 0.818 198 L CB 2.113 44.175 42.059 0.005 0.000 1.326 198 L HN -0.013 nan 8.230 nan 0.000 0.435 199 S N -0.244 115.446 115.700 -0.016 0.000 3.869 199 S HA 0.310 4.780 4.470 0.001 0.000 0.241 199 S C 0.186 174.767 174.600 -0.033 0.000 1.363 199 S CA -0.654 57.532 58.200 -0.024 0.000 0.894 199 S CB -0.673 62.515 63.200 -0.020 0.000 1.519 199 S HN 0.485 nan 8.310 nan 0.000 0.470 200 S N 4.147 119.824 115.700 -0.038 0.000 2.573 200 S HA 0.335 4.805 4.470 0.001 0.000 0.277 200 S C -1.839 172.734 174.600 -0.046 0.000 1.346 200 S CA -0.583 57.589 58.200 -0.047 0.000 1.034 200 S CB -0.269 62.899 63.200 -0.053 0.000 0.879 200 S HN 0.645 nan 8.310 nan 0.000 0.528 201 P HA 0.467 nan 4.420 nan 0.000 0.300 201 P C -1.266 175.993 177.300 -0.068 0.000 1.326 201 P CA -0.603 62.459 63.100 -0.064 0.000 0.844 201 P CB 0.850 32.510 31.700 -0.067 0.000 0.992 202 V N 3.051 122.917 119.914 -0.079 0.000 2.509 202 V HA 0.351 4.471 4.120 0.001 0.000 0.284 202 V C 0.470 176.505 176.094 -0.099 0.000 1.047 202 V CA 0.113 62.364 62.300 -0.082 0.000 0.952 202 V CB 1.407 33.179 31.823 -0.086 0.000 0.988 202 V HN 0.602 nan 8.190 nan 0.000 0.469 203 T N 4.967 119.470 114.554 -0.085 0.000 2.786 203 T HA 0.431 4.781 4.350 0.001 0.000 0.283 203 T C -0.408 174.250 174.700 -0.071 0.000 0.992 203 T CA -0.597 61.451 62.100 -0.088 0.000 0.954 203 T CB 1.122 69.947 68.868 -0.071 0.000 0.934 203 T HN 0.557 nan 8.240 nan 0.000 0.440 204 K N 2.639 122.992 120.400 -0.079 0.000 2.307 204 K HA 0.637 4.957 4.320 0.001 0.000 0.263 204 K C -0.342 176.275 176.600 0.027 0.000 0.973 204 K CA -0.400 55.867 56.287 -0.034 0.000 0.846 204 K CB 0.802 33.268 32.500 -0.058 0.000 1.100 204 K HN 0.705 nan 8.250 nan 0.000 0.438 205 S N 2.746 118.494 115.700 0.079 0.000 2.661 205 S HA 0.841 5.311 4.470 0.001 0.000 0.285 205 S C -1.122 173.630 174.600 0.253 0.000 1.138 205 S CA -0.892 57.379 58.200 0.118 0.000 0.855 205 S CB 0.860 64.071 63.200 0.019 0.000 1.136 205 S HN 0.498 nan 8.310 nan 0.000 0.484 206 F N -0.778 119.256 119.950 0.141 0.000 2.641 206 F HA 0.724 5.251 4.527 -0.000 0.000 0.308 206 F C -1.350 174.550 175.800 0.166 0.000 1.105 206 F CA -1.086 56.995 58.000 0.135 0.000 0.964 206 F CB 0.567 39.651 39.000 0.141 0.000 1.294 206 F HN 0.532 nan 8.300 nan 0.000 0.442 207 N N 2.527 121.363 118.700 0.227 0.000 2.499 207 N HA 0.356 5.096 4.740 0.001 0.000 0.281 207 N C -0.209 175.494 175.510 0.321 0.000 1.098 207 N CA -0.765 52.374 53.050 0.148 0.000 0.979 207 N CB 1.088 39.636 38.487 0.101 0.000 1.121 207 N HN 0.714 nan 8.380 nan 0.000 0.466 208 R N 0.000 120.641 120.500 0.236 0.000 2.786 208 R HA 0.000 4.340 4.340 0.001 0.000 0.208 208 R CA 0.000 56.264 56.100 0.274 0.000 0.921 208 R CB 0.000 30.328 30.300 0.047 0.000 0.687 208 R HN 0.000 nan 8.270 nan 0.000 0.535