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 1xvb_1_E DATA FIRST_RESID 3 DATA SEQUENCE KLGIHSNDTR DAWVNKIAQL NTLEKAAEML KQFRMDHTTP FRNSYELDND DATA SEQUENCE YLWIEAKLEE KVAVLKARAF NEVDFRHKTA FGEDAKSVLD GTVAKMNAAK DATA SEQUENCE DKWEAEKIHI GFRQAYKPPI MPVNYFLDGE RQLGTRLMEL RNLNYYDTPL DATA SEQUENCE EELRKQRGVR VVHLQS 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.587 176.600 -0.022 0.000 0.988 3 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 3 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 4 L N 2.948 124.154 121.223 -0.028 0.000 3.069 4 L HA 0.443 4.783 4.340 -0.000 0.000 0.271 4 L C 0.608 177.444 176.870 -0.057 0.000 1.201 4 L CA 0.292 55.111 54.840 -0.035 0.000 1.015 4 L CB 0.613 42.659 42.059 -0.023 0.000 1.371 4 L HN 0.645 nan 8.230 nan 0.000 0.574 5 G N -0.083 108.678 108.800 -0.066 0.000 2.855 5 G HA2 0.042 4.002 3.960 -0.000 0.000 0.248 5 G HA3 0.042 4.002 3.960 -0.000 0.000 0.248 5 G C 1.083 175.897 174.900 -0.143 0.000 1.243 5 G CA -0.036 45.011 45.100 -0.089 0.000 0.881 5 G HN 0.104 nan 8.290 nan 0.000 0.598 6 I N -0.060 120.389 120.570 -0.202 0.000 2.206 6 I HA -0.050 4.120 4.170 -0.000 0.000 0.239 6 I C 2.237 178.084 176.117 -0.449 0.000 1.078 6 I CA 1.359 62.450 61.300 -0.349 0.000 1.367 6 I CB -1.204 36.492 38.000 -0.507 0.000 1.078 6 I HN 0.488 nan 8.210 nan 0.000 0.413 7 H N -0.519 118.450 119.070 -0.168 0.000 2.544 7 H HA 0.237 4.793 4.556 -0.000 0.000 0.269 7 H C 0.571 175.689 175.328 -0.350 0.000 0.970 7 H CA 0.281 56.178 56.048 -0.251 0.000 1.219 7 H CB 0.610 30.281 29.762 -0.151 0.000 1.421 7 H HN 0.140 nan 8.280 nan 0.000 0.555 8 S N 0.908 116.507 115.700 -0.167 0.000 2.619 8 S HA 0.454 4.924 4.470 -0.000 0.000 0.280 8 S C -1.099 173.414 174.600 -0.145 0.000 1.150 8 S CA -0.789 57.299 58.200 -0.186 0.000 0.978 8 S CB 0.894 64.039 63.200 -0.091 0.000 1.041 8 S HN 0.649 nan 8.310 nan 0.000 0.485 9 N N 2.230 120.842 118.700 -0.147 0.000 3.179 9 N HA 0.398 5.138 4.740 -0.000 0.000 0.250 9 N C -0.432 175.052 175.510 -0.043 0.000 1.507 9 N CA -0.735 52.265 53.050 -0.083 0.000 0.883 9 N CB -0.034 38.402 38.487 -0.084 0.000 1.435 9 N HN 0.221 nan 8.380 nan 0.000 0.532 10 D N -0.409 119.984 120.400 -0.011 0.000 2.144 10 D HA -0.092 4.548 4.640 -0.000 0.000 0.199 10 D C 1.104 177.437 176.300 0.056 0.000 0.984 10 D CA 1.814 55.825 54.000 0.018 0.000 0.834 10 D CB -0.464 40.346 40.800 0.017 0.000 0.955 10 D HN 0.652 nan 8.370 nan 0.000 0.465 11 T N 1.118 115.717 114.554 0.074 0.000 2.652 11 T HA -0.132 4.218 4.350 -0.000 0.000 0.267 11 T C 2.039 176.893 174.700 0.257 0.000 1.039 11 T CA 1.002 63.205 62.100 0.172 0.000 1.153 11 T CB -0.051 68.912 68.868 0.158 0.000 0.863 11 T HN 0.150 nan 8.240 nan 0.000 0.428 12 R N 0.920 121.499 120.500 0.131 0.000 2.091 12 R HA -0.102 4.238 4.340 -0.000 0.000 0.238 12 R C 2.293 178.736 176.300 0.238 0.000 1.136 12 R CA 1.602 57.794 56.100 0.153 0.000 0.959 12 R CB -0.384 29.725 30.300 -0.318 0.000 0.856 12 R HN 0.405 nan 8.270 nan 0.000 0.437 13 D N 0.564 121.033 120.400 0.115 0.000 2.123 13 D HA -0.143 4.497 4.640 -0.000 0.000 0.196 13 D C 1.845 178.218 176.300 0.123 0.000 0.992 13 D CA 1.530 55.597 54.000 0.113 0.000 0.833 13 D CB -0.274 40.557 40.800 0.052 0.000 0.954 13 D HN 0.247 nan 8.370 nan 0.000 0.455 14 A N 0.406 123.289 122.820 0.106 0.000 1.865 14 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 14 A C 2.179 179.761 177.584 -0.003 0.000 1.191 14 A CA 1.337 53.387 52.037 0.021 0.000 0.623 14 A CB -1.298 17.690 19.000 -0.021 0.000 0.826 14 A HN 0.285 nan 8.150 nan 0.000 0.444 15 W N -0.346 121.010 121.300 0.093 0.000 2.374 15 W HA -0.094 4.566 4.660 -0.000 0.000 0.288 15 W C 2.283 178.842 176.519 0.066 0.000 1.218 15 W CA 1.379 58.777 57.345 0.089 0.000 1.245 15 W CB -0.409 29.120 29.460 0.115 0.000 1.126 15 W HN 0.139 nan 8.180 nan 0.000 0.545 16 V N 0.976 121.075 119.914 0.308 0.000 2.407 16 V HA -0.342 3.778 4.120 -0.000 0.000 0.248 16 V C 2.032 178.186 176.094 0.100 0.000 1.055 16 V CA 1.973 64.392 62.300 0.198 0.000 1.049 16 V CB -0.744 31.211 31.823 0.221 0.000 0.662 16 V HN 0.239 nan 8.190 nan 0.000 0.455 17 N N 0.199 118.937 118.700 0.064 0.000 2.142 17 N HA -0.163 4.577 4.740 -0.000 0.000 0.186 17 N C 1.882 177.380 175.510 -0.020 0.000 1.023 17 N CA 1.292 54.349 53.050 0.011 0.000 0.852 17 N CB -0.308 38.172 38.487 -0.012 0.000 0.998 17 N HN 0.478 nan 8.380 nan 0.000 0.424 18 K N 0.735 121.097 120.400 -0.065 0.000 2.147 18 K HA -0.042 4.278 4.320 -0.000 0.000 0.205 18 K C 1.629 178.220 176.600 -0.016 0.000 1.049 18 K CA 0.770 56.987 56.287 -0.116 0.000 0.936 18 K CB 0.108 32.397 32.500 -0.351 0.000 0.722 18 K HN 0.004 nan 8.250 nan 0.000 0.446 19 I N 0.940 121.539 120.570 0.049 0.000 2.439 19 I HA -0.116 4.054 4.170 -0.000 0.000 0.251 19 I C 2.320 178.443 176.117 0.010 0.000 1.139 19 I CA 0.994 62.322 61.300 0.047 0.000 1.438 19 I CB -1.432 36.594 38.000 0.044 0.000 1.085 19 I HN 0.125 nan 8.210 nan 0.000 0.427 20 A N 0.129 122.953 122.820 0.007 0.000 2.125 20 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 20 A C 1.843 179.423 177.584 -0.007 0.000 1.156 20 A CA 1.036 53.071 52.037 -0.002 0.000 0.671 20 A CB -0.340 18.662 19.000 0.002 0.000 0.794 20 A HN 0.373 nan 8.150 nan 0.000 0.459 21 Q N -0.617 119.178 119.800 -0.008 0.000 2.320 21 Q HA 0.276 4.616 4.340 -0.000 0.000 0.201 21 Q C -0.379 175.618 176.000 -0.005 0.000 0.910 21 Q CA 0.268 56.066 55.803 -0.010 0.000 0.946 21 Q CB -0.007 28.721 28.738 -0.018 0.000 1.062 21 Q HN 0.615 nan 8.270 nan 0.000 0.503 22 L N 2.056 123.278 121.223 -0.003 0.000 2.288 22 L HA 0.261 4.601 4.340 -0.000 0.000 0.283 22 L C 0.602 177.466 176.870 -0.010 0.000 1.072 22 L CA -0.272 54.567 54.840 -0.002 0.000 0.862 22 L CB 0.387 42.446 42.059 -0.001 0.000 1.245 22 L HN -0.021 nan 8.230 nan 0.000 0.432 23 N N 0.648 119.344 118.700 -0.006 0.000 2.236 23 N HA 0.087 4.827 4.740 -0.000 0.000 0.196 23 N C 0.036 175.542 175.510 -0.007 0.000 1.114 23 N CA 0.056 53.101 53.050 -0.008 0.000 0.859 23 N CB 1.016 39.501 38.487 -0.004 0.000 0.982 23 N HN 0.400 nan 8.380 nan 0.000 0.493 24 T N 0.870 115.422 114.554 -0.004 0.000 2.893 24 T HA 0.223 4.573 4.350 -0.000 0.000 0.293 24 T C 1.113 175.806 174.700 -0.012 0.000 1.027 24 T CA -0.605 61.495 62.100 -0.000 0.000 0.988 24 T CB 2.666 71.543 68.868 0.015 0.000 1.043 24 T HN -0.176 nan 8.240 nan 0.000 0.461 25 L N 2.656 123.864 121.223 -0.025 0.000 1.989 25 L HA -0.035 4.305 4.340 -0.000 0.000 0.211 25 L C 2.431 179.278 176.870 -0.039 0.000 1.071 25 L CA 2.117 56.918 54.840 -0.066 0.000 0.749 25 L CB -0.555 41.445 42.059 -0.099 0.000 0.890 25 L HN 0.894 nan 8.230 nan 0.000 0.431 26 E N -0.577 119.637 120.200 0.023 0.000 2.070 26 E HA -0.324 4.026 4.350 -0.000 0.000 0.197 26 E C 2.317 178.970 176.600 0.088 0.000 1.004 26 E CA 1.787 58.235 56.400 0.080 0.000 0.805 26 E CB -0.194 29.571 29.700 0.109 0.000 0.744 26 E HN 0.525 nan 8.360 nan 0.000 0.451 27 K N -0.193 120.242 120.400 0.058 0.000 2.026 27 K HA -0.144 4.176 4.320 -0.000 0.000 0.208 27 K C 2.071 178.705 176.600 0.057 0.000 1.048 27 K CA 1.158 57.482 56.287 0.061 0.000 0.929 27 K CB -0.190 32.335 32.500 0.041 0.000 0.713 27 K HN 0.185 nan 8.250 nan 0.000 0.439 28 A N 1.038 123.870 122.820 0.020 0.000 1.877 28 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 28 A C 2.321 179.899 177.584 -0.010 0.000 1.186 28 A CA 1.916 53.953 52.037 -0.000 0.000 0.620 28 A CB -0.847 18.128 19.000 -0.041 0.000 0.822 28 A HN 0.472 nan 8.150 nan 0.000 0.443 29 A N -0.387 122.400 122.820 -0.055 0.000 1.902 29 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 29 A C 1.983 179.640 177.584 0.122 0.000 1.181 29 A CA 2.205 54.160 52.037 -0.137 0.000 0.623 29 A CB -0.470 18.262 19.000 -0.447 0.000 0.818 29 A HN 0.534 nan 8.150 nan 0.000 0.443 30 E N -0.282 120.068 120.200 0.251 0.000 2.072 30 E HA -0.178 4.172 4.350 -0.000 0.000 0.191 30 E C 1.961 178.672 176.600 0.185 0.000 0.985 30 E CA 1.619 58.189 56.400 0.283 0.000 0.801 30 E CB -0.391 29.427 29.700 0.197 0.000 0.750 30 E HN 0.594 nan 8.360 nan 0.000 0.452 31 M N -0.499 119.192 119.600 0.152 0.000 2.117 31 M HA -0.123 4.357 4.480 -0.000 0.000 0.262 31 M C 1.920 178.342 176.300 0.203 0.000 1.065 31 M CA 1.234 56.642 55.300 0.181 0.000 1.114 31 M CB -0.085 32.616 32.600 0.169 0.000 1.361 31 M HN 0.336 nan 8.290 nan 0.000 0.408 32 L N 0.729 122.026 121.223 0.125 0.000 2.046 32 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 32 L C 2.259 179.218 176.870 0.147 0.000 1.077 32 L CA 2.044 56.936 54.840 0.087 0.000 0.747 32 L CB -0.811 41.232 42.059 -0.027 0.000 0.896 32 L HN 0.314 nan 8.230 nan 0.000 0.432 33 K N -1.142 119.350 120.400 0.153 0.000 2.057 33 K HA -0.252 4.068 4.320 -0.000 0.000 0.206 33 K C 2.245 178.901 176.600 0.094 0.000 1.050 33 K CA 1.498 57.862 56.287 0.128 0.000 0.935 33 K CB -0.158 32.458 32.500 0.193 0.000 0.715 33 K HN 0.345 nan 8.250 nan 0.000 0.439 34 Q N 0.197 120.068 119.800 0.118 0.000 2.084 34 Q HA -0.175 4.165 4.340 -0.000 0.000 0.202 34 Q C 1.750 177.793 176.000 0.072 0.000 0.978 34 Q CA 1.827 57.677 55.803 0.079 0.000 0.844 34 Q CB -0.496 28.309 28.738 0.113 0.000 0.898 34 Q HN 0.416 nan 8.270 nan 0.000 0.426 35 F N 0.459 120.428 119.950 0.033 0.000 2.126 35 F HA -0.172 4.355 4.527 -0.000 0.000 0.299 35 F C 2.016 177.794 175.800 -0.036 0.000 1.096 35 F CA 1.726 59.751 58.000 0.042 0.000 1.255 35 F CB -0.020 39.004 39.000 0.039 0.000 0.997 35 F HN 0.037 nan 8.300 nan 0.000 0.479 36 R N -0.835 119.748 120.500 0.138 0.000 2.115 36 R HA -0.143 4.197 4.340 -0.000 0.000 0.230 36 R C 2.112 178.345 176.300 -0.113 0.000 1.111 36 R CA 1.512 57.628 56.100 0.027 0.000 0.976 36 R CB -0.228 30.112 30.300 0.066 0.000 0.870 36 R HN 0.285 nan 8.270 nan 0.000 0.445 37 M N 0.338 119.869 119.600 -0.115 0.000 2.200 37 M HA -0.084 4.396 4.480 -0.000 0.000 0.265 37 M C 1.170 177.318 176.300 -0.253 0.000 1.066 37 M CA 1.481 56.703 55.300 -0.131 0.000 1.127 37 M CB -0.541 32.006 32.600 -0.088 0.000 1.379 37 M HN -0.003 nan 8.290 nan 0.000 0.420 38 D N -0.576 119.569 120.400 -0.425 0.000 2.149 38 D HA -0.081 4.559 4.640 -0.000 0.000 0.201 38 D C 1.639 177.358 176.300 -0.968 0.000 0.972 38 D CA 1.174 54.740 54.000 -0.724 0.000 0.835 38 D CB 0.011 40.195 40.800 -1.026 0.000 0.966 38 D HN 0.450 nan 8.370 nan 0.000 0.476 39 H N -1.236 117.480 119.070 -0.591 0.000 3.058 39 H HA 0.189 4.745 4.556 -0.000 0.000 0.266 39 H C 0.465 175.228 175.328 -0.942 0.000 1.135 39 H CA 0.193 55.775 56.048 -0.777 0.000 1.174 39 H CB 0.619 29.757 29.762 -1.040 0.000 1.581 39 H HN 0.079 nan 8.280 nan 0.000 0.553 40 T N -0.322 113.900 114.554 -0.553 0.000 2.932 40 T HA 0.480 4.830 4.350 -0.000 0.000 0.289 40 T C 0.205 174.707 174.700 -0.330 0.000 1.039 40 T CA 0.040 61.842 62.100 -0.496 0.000 1.024 40 T CB 2.945 71.737 68.868 -0.127 0.000 1.090 40 T HN 0.434 nan 8.240 nan 0.000 0.496 41 T N -0.281 114.115 114.554 -0.264 0.000 0.541 41 T HA -0.083 4.267 4.350 -0.000 0.000 0.774 41 T C -2.067 172.498 174.700 -0.225 0.000 0.992 41 T CA 0.036 62.007 62.100 -0.215 0.000 4.077 41 T CB -1.951 66.788 68.868 -0.214 0.000 2.303 41 T HN 0.610 nan 8.240 nan 0.000 0.398 42 P HA 0.131 nan 4.420 nan 0.000 0.234 42 P C 1.018 178.417 177.300 0.166 0.000 1.167 42 P CA 0.737 63.828 63.100 -0.015 0.000 0.763 42 P CB -0.240 31.422 31.700 -0.064 0.000 0.835 43 F N 0.742 120.695 119.950 0.006 0.000 2.693 43 F HA 0.170 4.697 4.527 -0.000 0.000 0.303 43 F C 1.582 177.341 175.800 -0.069 0.000 1.097 43 F CA -1.364 56.635 58.000 -0.002 0.000 1.330 43 F CB -0.893 38.111 39.000 0.005 0.000 1.067 43 F HN -0.088 nan 8.300 nan 0.000 0.565 44 R N 0.461 120.953 120.500 -0.013 0.000 2.697 44 R HA -0.056 4.284 4.340 -0.000 0.000 0.265 44 R C 0.474 176.708 176.300 -0.109 0.000 1.009 44 R CA 0.335 56.323 56.100 -0.186 0.000 1.099 44 R CB -0.051 29.972 30.300 -0.461 0.000 0.965 44 R HN 0.274 nan 8.270 nan 0.000 0.428 45 N N -0.440 118.166 118.700 -0.156 0.000 2.453 45 N HA -0.119 4.621 4.740 -0.000 0.000 0.183 45 N C 0.022 175.498 175.510 -0.055 0.000 1.041 45 N CA 1.052 54.045 53.050 -0.095 0.000 0.900 45 N CB 0.154 38.560 38.487 -0.134 0.000 0.961 45 N HN 0.673 nan 8.380 nan 0.000 0.443 46 S N -1.437 114.203 115.700 -0.100 0.000 2.543 46 S HA 0.249 4.719 4.470 -0.000 0.000 0.274 46 S C -1.298 173.282 174.600 -0.033 0.000 1.149 46 S CA -0.723 57.485 58.200 0.014 0.000 0.866 46 S CB 0.417 63.634 63.200 0.028 0.000 1.111 46 S HN 0.106 nan 8.310 nan 0.000 0.457 47 Y N 2.240 122.543 120.300 0.004 0.000 2.524 47 Y HA 0.221 4.771 4.550 -0.000 0.000 0.266 47 Y C 2.066 177.985 175.900 0.032 0.000 1.180 47 Y CA 0.288 58.391 58.100 0.004 0.000 1.244 47 Y CB 0.220 38.684 38.460 0.006 0.000 1.125 47 Y HN 0.866 nan 8.280 nan 0.000 0.524 48 E N 0.048 120.336 120.200 0.146 0.000 2.171 48 E HA -0.196 4.154 4.350 -0.000 0.000 0.197 48 E C 0.939 177.584 176.600 0.075 0.000 0.997 48 E CA 1.443 57.912 56.400 0.115 0.000 0.810 48 E CB -0.401 29.371 29.700 0.119 0.000 0.738 48 E HN 0.463 nan 8.360 nan 0.000 0.467 49 L N 1.078 122.309 121.223 0.014 0.000 2.818 49 L HA 0.139 4.479 4.340 -0.000 0.000 0.243 49 L C 1.282 178.216 176.870 0.106 0.000 1.185 49 L CA -0.227 54.595 54.840 -0.030 0.000 0.988 49 L CB 0.091 41.951 42.059 -0.331 0.000 1.292 49 L HN 0.023 nan 8.230 nan 0.000 0.519 50 D N 1.431 121.914 120.400 0.139 0.000 2.170 50 D HA -0.249 4.391 4.640 -0.000 0.000 0.193 50 D C 1.703 178.155 176.300 0.253 0.000 1.004 50 D CA 1.649 55.802 54.000 0.254 0.000 0.860 50 D CB 0.275 41.234 40.800 0.264 0.000 0.931 50 D HN 0.190 nan 8.370 nan 0.000 0.448 51 N N -0.197 118.582 118.700 0.133 0.000 2.457 51 N HA -0.041 4.699 4.740 -0.000 0.000 0.180 51 N C 0.372 175.887 175.510 0.009 0.000 1.050 51 N CA 0.749 53.832 53.050 0.055 0.000 0.906 51 N CB 0.270 38.768 38.487 0.019 0.000 0.968 51 N HN 0.409 nan 8.380 nan 0.000 0.445 52 D N -1.270 119.155 120.400 0.043 0.000 2.514 52 D HA -0.006 4.634 4.640 -0.000 0.000 0.225 52 D C 1.447 177.786 176.300 0.066 0.000 1.159 52 D CA -0.143 53.873 54.000 0.028 0.000 0.823 52 D CB 0.198 41.015 40.800 0.029 0.000 1.097 52 D HN 0.322 nan 8.370 nan 0.000 0.519 53 Y N 1.499 121.817 120.300 0.029 0.000 2.207 53 Y HA -0.110 4.440 4.550 -0.000 0.000 0.287 53 Y C 2.012 178.006 175.900 0.156 0.000 1.156 53 Y CA 0.977 59.137 58.100 0.101 0.000 1.182 53 Y CB -0.837 37.608 38.460 -0.026 0.000 0.979 53 Y HN -0.156 nan 8.280 nan 0.000 0.521 54 L N -1.134 119.580 121.223 -0.848 0.000 2.012 54 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 54 L C 2.496 179.278 176.870 -0.147 0.000 1.073 54 L CA 2.089 56.599 54.840 -0.551 0.000 0.748 54 L CB -0.762 40.987 42.059 -0.518 0.000 0.891 54 L HN 0.506 nan 8.230 nan 0.000 0.431 55 W N 0.681 121.846 121.300 -0.225 0.000 2.409 55 W HA -0.116 4.544 4.660 -0.000 0.000 0.299 55 W C 2.308 178.731 176.519 -0.160 0.000 1.203 55 W CA 1.200 58.459 57.345 -0.143 0.000 1.298 55 W CB 0.002 29.407 29.460 -0.091 0.000 1.127 55 W HN -0.048 nan 8.180 nan 0.000 0.528 56 I N 0.477 121.103 120.570 0.094 0.000 2.179 56 I HA -0.307 3.863 4.170 -0.000 0.000 0.242 56 I C 2.479 178.266 176.117 -0.550 0.000 1.088 56 I CA 2.005 63.182 61.300 -0.206 0.000 1.357 56 I CB -0.815 36.987 38.000 -0.329 0.000 1.051 56 I HN 0.094 nan 8.210 nan 0.000 0.409 57 E N 1.564 121.488 120.200 -0.461 0.000 2.070 57 E HA -0.297 4.053 4.350 -0.000 0.000 0.197 57 E C 2.245 178.633 176.600 -0.353 0.000 1.004 57 E CA 1.635 57.773 56.400 -0.437 0.000 0.805 57 E CB -0.072 29.627 29.700 -0.002 0.000 0.744 57 E HN 0.486 nan 8.360 nan 0.000 0.451 58 A N 1.259 123.882 122.820 -0.329 0.000 1.908 58 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 58 A C 2.110 179.458 177.584 -0.394 0.000 1.181 58 A CA 1.565 53.402 52.037 -0.334 0.000 0.627 58 A CB -0.376 18.410 19.000 -0.357 0.000 0.818 58 A HN 0.094 nan 8.150 nan 0.000 0.445 59 K N -0.819 119.264 120.400 -0.529 0.000 2.097 59 K HA -0.069 4.251 4.320 -0.000 0.000 0.205 59 K C 1.851 178.270 176.600 -0.302 0.000 1.050 59 K CA 0.971 56.978 56.287 -0.466 0.000 0.938 59 K CB -0.653 31.503 32.500 -0.574 0.000 0.718 59 K HN 0.434 nan 8.250 nan 0.000 0.442 60 L N 2.116 123.147 121.223 -0.320 0.000 2.056 60 L HA -0.110 4.230 4.340 -0.000 0.000 0.207 60 L C 1.855 178.602 176.870 -0.205 0.000 1.078 60 L CA 1.699 56.392 54.840 -0.244 0.000 0.749 60 L CB -0.469 41.383 42.059 -0.345 0.000 0.901 60 L HN 0.167 nan 8.230 nan 0.000 0.433 61 E N -0.542 119.523 120.200 -0.225 0.000 2.085 61 E HA -0.262 4.088 4.350 -0.000 0.000 0.194 61 E C 1.983 178.483 176.600 -0.165 0.000 0.994 61 E CA 1.524 57.810 56.400 -0.188 0.000 0.801 61 E CB -0.146 29.442 29.700 -0.186 0.000 0.743 61 E HN 0.597 nan 8.360 nan 0.000 0.453 62 E N 0.733 120.829 120.200 -0.174 0.000 2.070 62 E HA -0.245 4.105 4.350 -0.000 0.000 0.197 62 E C 2.037 178.566 176.600 -0.118 0.000 1.004 62 E CA 1.195 57.509 56.400 -0.143 0.000 0.805 62 E CB -0.005 29.599 29.700 -0.160 0.000 0.744 62 E HN -0.065 nan 8.360 nan 0.000 0.451 63 K N 0.699 121.027 120.400 -0.121 0.000 2.057 63 K HA -0.104 4.216 4.320 -0.000 0.000 0.206 63 K C 1.908 178.447 176.600 -0.102 0.000 1.050 63 K CA 0.906 57.135 56.287 -0.096 0.000 0.935 63 K CB -0.410 32.042 32.500 -0.081 0.000 0.715 63 K HN -0.031 nan 8.250 nan 0.000 0.439 64 V N 0.916 120.756 119.914 -0.124 0.000 2.343 64 V HA -0.233 3.887 4.120 -0.000 0.000 0.247 64 V C 2.329 178.329 176.094 -0.157 0.000 1.051 64 V CA 1.934 64.143 62.300 -0.153 0.000 1.036 64 V CB -0.916 30.796 31.823 -0.186 0.000 0.654 64 V HN 0.451 nan 8.190 nan 0.000 0.451 65 A N -0.160 122.585 122.820 -0.126 0.000 1.877 65 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 65 A C 2.408 179.974 177.584 -0.031 0.000 1.186 65 A CA 2.141 54.136 52.037 -0.070 0.000 0.620 65 A CB -0.780 18.192 19.000 -0.046 0.000 0.822 65 A HN 0.319 nan 8.150 nan 0.000 0.443 66 V N 0.110 119.991 119.914 -0.056 0.000 2.332 66 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 66 V C 2.572 178.630 176.094 -0.060 0.000 1.055 66 V CA 2.043 64.311 62.300 -0.053 0.000 1.038 66 V CB -0.730 31.058 31.823 -0.058 0.000 0.651 66 V HN 0.561 nan 8.190 nan 0.000 0.450 67 L N -0.466 120.709 121.223 -0.081 0.000 2.093 67 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 67 L C 2.545 179.335 176.870 -0.133 0.000 1.085 67 L CA 1.713 56.499 54.840 -0.090 0.000 0.755 67 L CB -0.575 41.426 42.059 -0.096 0.000 0.904 67 L HN 0.283 nan 8.230 nan 0.000 0.435 68 K N 0.491 120.773 120.400 -0.196 0.000 2.026 68 K HA -0.171 4.149 4.320 -0.000 0.000 0.208 68 K C 2.178 178.711 176.600 -0.111 0.000 1.048 68 K CA 1.319 57.379 56.287 -0.378 0.000 0.929 68 K CB -0.106 32.115 32.500 -0.465 0.000 0.713 68 K HN 0.247 nan 8.250 nan 0.000 0.439 69 A N 1.338 124.203 122.820 0.075 0.000 1.940 69 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 69 A C 2.026 179.592 177.584 -0.030 0.000 1.176 69 A CA 1.463 53.495 52.037 -0.009 0.000 0.631 69 A CB -0.404 18.493 19.000 -0.172 0.000 0.814 69 A HN 0.329 nan 8.150 nan 0.000 0.446 70 R N -0.994 119.491 120.500 -0.024 0.000 2.119 70 R HA 0.106 4.446 4.340 -0.000 0.000 0.222 70 R C 2.305 178.632 176.300 0.045 0.000 1.088 70 R CA 0.941 57.038 56.100 -0.006 0.000 0.984 70 R CB -0.235 30.053 30.300 -0.018 0.000 0.884 70 R HN 0.499 nan 8.270 nan 0.000 0.447 71 A N 0.642 123.501 122.820 0.064 0.000 1.984 71 A HA 0.089 4.409 4.320 -0.000 0.000 0.214 71 A C 0.327 178.139 177.584 0.379 0.000 1.173 71 A CA 0.427 52.560 52.037 0.161 0.000 0.673 71 A CB 0.114 19.185 19.000 0.119 0.000 0.830 71 A HN 0.014 nan 8.150 nan 0.000 0.453 72 F N 1.336 121.336 119.950 0.084 0.000 2.375 72 F HA 0.341 4.868 4.527 -0.000 0.000 0.333 72 F C 0.711 176.565 175.800 0.091 0.000 1.104 72 F CA -2.158 55.905 58.000 0.106 0.000 1.149 72 F CB 0.483 39.592 39.000 0.182 0.000 1.190 72 F HN 0.350 nan 8.300 nan 0.000 0.533 73 N N 0.778 119.592 118.700 0.190 0.000 2.347 73 N HA 0.053 4.793 4.740 -0.000 0.000 0.253 73 N C 0.571 176.176 175.510 0.159 0.000 1.274 73 N CA -0.320 52.801 53.050 0.118 0.000 0.941 73 N CB 0.258 38.777 38.487 0.054 0.000 1.200 73 N HN 0.591 nan 8.380 nan 0.000 0.514 74 E N -0.804 119.460 120.200 0.107 0.000 2.085 74 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 74 E C 1.576 178.271 176.600 0.160 0.000 0.994 74 E CA 1.252 57.723 56.400 0.119 0.000 0.801 74 E CB -0.176 29.562 29.700 0.063 0.000 0.743 74 E HN 0.384 nan 8.360 nan 0.000 0.453 75 V N 1.981 121.975 119.914 0.133 0.000 2.295 75 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 75 V C 1.690 177.881 176.094 0.163 0.000 1.049 75 V CA 2.027 64.431 62.300 0.173 0.000 1.024 75 V CB -0.404 31.508 31.823 0.148 0.000 0.648 75 V HN 0.189 nan 8.190 nan 0.000 0.447 76 D N -0.737 119.713 120.400 0.083 0.000 2.178 76 D HA -0.158 4.482 4.640 -0.000 0.000 0.202 76 D C 1.833 178.238 176.300 0.175 0.000 0.974 76 D CA 1.047 55.029 54.000 -0.030 0.000 0.841 76 D CB -0.301 40.245 40.800 -0.423 0.000 0.953 76 D HN 0.469 nan 8.370 nan 0.000 0.478 77 F N 1.569 121.642 119.950 0.206 0.000 2.216 77 F HA -0.106 4.421 4.527 -0.000 0.000 0.300 77 F C 2.167 178.022 175.800 0.093 0.000 1.085 77 F CA 1.261 59.414 58.000 0.255 0.000 1.326 77 F CB 0.232 39.320 39.000 0.148 0.000 1.027 77 F HN -0.175 nan 8.300 nan 0.000 0.497 78 R N -1.463 119.080 120.500 0.072 0.000 2.100 78 R HA -0.006 4.334 4.340 -0.000 0.000 0.220 78 R C 1.239 177.350 176.300 -0.315 0.000 1.091 78 R CA 1.151 57.126 56.100 -0.209 0.000 0.986 78 R CB -0.301 29.730 30.300 -0.448 0.000 0.888 78 R HN 0.396 nan 8.270 nan 0.000 0.444 79 H N -0.457 118.702 119.070 0.148 0.000 2.893 79 H HA 0.325 4.881 4.556 -0.000 0.000 0.270 79 H C -0.087 175.188 175.328 -0.088 0.000 1.095 79 H CA 0.015 56.099 56.048 0.060 0.000 1.186 79 H CB 0.967 30.764 29.762 0.058 0.000 1.562 79 H HN -0.042 nan 8.280 nan 0.000 0.536 80 K N 1.653 122.078 120.400 0.043 0.000 2.259 80 K HA 0.283 4.602 4.320 -0.000 0.000 0.249 80 K C 0.293 176.965 176.600 0.119 0.000 0.942 80 K CA -0.508 55.795 56.287 0.026 0.000 0.816 80 K CB 2.334 34.784 32.500 -0.083 0.000 1.155 80 K HN 0.035 nan 8.250 nan 0.000 0.428 81 T N -1.708 112.921 114.554 0.125 0.000 2.788 81 T HA 0.194 4.544 4.350 -0.000 0.000 0.287 81 T C 1.334 176.141 174.700 0.178 0.000 1.007 81 T CA -0.285 61.897 62.100 0.137 0.000 1.005 81 T CB 1.238 70.255 68.868 0.249 0.000 1.012 81 T HN 0.585 nan 8.240 nan 0.000 0.530 82 A N 0.129 122.890 122.820 -0.099 0.000 2.131 82 A HA 0.095 4.415 4.320 -0.000 0.000 0.220 82 A C 1.609 179.091 177.584 -0.169 0.000 1.158 82 A CA 0.891 52.753 52.037 -0.292 0.000 0.665 82 A CB -1.111 17.526 19.000 -0.605 0.000 0.795 82 A HN 0.832 nan 8.150 nan 0.000 0.460 83 F N -1.164 118.879 119.950 0.156 0.000 2.765 83 F HA 0.337 4.864 4.527 -0.000 0.000 0.302 83 F C 1.830 177.719 175.800 0.147 0.000 1.111 83 F CA 0.553 58.633 58.000 0.133 0.000 1.359 83 F CB 0.316 39.372 39.000 0.094 0.000 1.097 83 F HN 0.361 nan 8.300 nan 0.000 0.577 84 G N 0.566 109.553 108.800 0.310 0.000 2.176 84 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.253 84 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.253 84 G C 0.002 174.966 174.900 0.106 0.000 0.979 84 G CA -0.266 44.929 45.100 0.158 0.000 0.641 84 G HN 0.402 nan 8.290 nan 0.000 0.530 85 E N 0.469 120.767 120.200 0.163 0.000 2.349 85 E HA 0.437 4.787 4.350 -0.000 0.000 0.265 85 E C -0.180 176.439 176.600 0.031 0.000 1.064 85 E CA -0.426 56.038 56.400 0.107 0.000 0.886 85 E CB 0.811 30.611 29.700 0.167 0.000 1.036 85 E HN 0.264 nan 8.360 nan 0.000 0.413 86 D N 0.803 121.193 120.400 -0.017 0.000 2.371 86 D HA 0.113 4.753 4.640 -0.000 0.000 0.256 86 D C 0.553 176.765 176.300 -0.148 0.000 1.193 86 D CA 0.153 54.107 54.000 -0.076 0.000 0.881 86 D CB 1.033 41.789 40.800 -0.073 0.000 1.143 86 D HN 0.475 nan 8.370 nan 0.000 0.473 87 A N 5.033 127.697 122.820 -0.260 0.000 1.883 87 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 87 A C 2.010 179.288 177.584 -0.510 0.000 1.186 87 A CA 1.567 53.346 52.037 -0.430 0.000 0.624 87 A CB -0.508 18.073 19.000 -0.699 0.000 0.822 87 A HN 0.703 nan 8.150 nan 0.000 0.444 88 K N -0.225 119.809 120.400 -0.610 0.000 2.063 88 K HA -0.134 4.186 4.320 -0.000 0.000 0.208 88 K C 2.221 178.752 176.600 -0.114 0.000 1.048 88 K CA 1.668 57.800 56.287 -0.258 0.000 0.928 88 K CB -0.207 32.241 32.500 -0.086 0.000 0.713 88 K HN 0.437 nan 8.250 nan 0.000 0.442 89 S N 0.377 116.007 115.700 -0.117 0.000 2.368 89 S HA -0.118 4.352 4.470 -0.000 0.000 0.225 89 S C 1.943 176.499 174.600 -0.073 0.000 1.030 89 S CA 1.327 59.484 58.200 -0.071 0.000 0.999 89 S CB -0.160 63.007 63.200 -0.055 0.000 0.844 89 S HN 0.134 nan 8.310 nan 0.000 0.459 90 V N 1.943 121.791 119.914 -0.110 0.000 2.295 90 V HA -0.143 3.977 4.120 -0.000 0.000 0.246 90 V C 2.260 178.290 176.094 -0.106 0.000 1.049 90 V CA 1.644 63.858 62.300 -0.142 0.000 1.024 90 V CB -0.706 30.915 31.823 -0.337 0.000 0.648 90 V HN 0.386 nan 8.190 nan 0.000 0.447 91 L N 0.648 121.828 121.223 -0.072 0.000 1.989 91 L HA -0.210 4.130 4.340 -0.000 0.000 0.211 91 L C 2.098 178.910 176.870 -0.097 0.000 1.071 91 L CA 2.293 57.104 54.840 -0.048 0.000 0.749 91 L CB -1.007 41.095 42.059 0.072 0.000 0.890 91 L HN 0.310 nan 8.230 nan 0.000 0.431 92 D N -0.276 120.091 120.400 -0.056 0.000 2.117 92 D HA -0.119 4.521 4.640 -0.000 0.000 0.197 92 D C 2.140 178.402 176.300 -0.064 0.000 0.987 92 D CA 1.439 55.407 54.000 -0.055 0.000 0.829 92 D CB -0.662 40.120 40.800 -0.030 0.000 0.961 92 D HN 0.545 nan 8.370 nan 0.000 0.460 93 G N 0.008 108.775 108.800 -0.055 0.000 2.418 93 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.217 93 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.217 93 G C 1.693 176.562 174.900 -0.051 0.000 1.158 93 G CA 1.430 46.507 45.100 -0.039 0.000 0.771 93 G HN 0.241 nan 8.290 nan 0.000 0.545 94 T N 0.828 115.331 114.554 -0.085 0.000 2.777 94 T HA -0.081 4.269 4.350 -0.000 0.000 0.266 94 T C 2.514 177.108 174.700 -0.177 0.000 1.040 94 T CA 1.097 63.124 62.100 -0.123 0.000 1.141 94 T CB -0.237 68.484 68.868 -0.245 0.000 0.868 94 T HN 0.050 nan 8.240 nan 0.000 0.444 95 V N 1.711 121.503 119.914 -0.204 0.000 2.407 95 V HA -0.155 3.964 4.120 -0.000 0.000 0.248 95 V C 2.869 178.896 176.094 -0.111 0.000 1.055 95 V CA 1.568 63.759 62.300 -0.183 0.000 1.049 95 V CB -1.171 30.553 31.823 -0.165 0.000 0.662 95 V HN 0.530 nan 8.190 nan 0.000 0.455 96 A N -0.226 122.546 122.820 -0.081 0.000 1.877 96 A HA -0.251 4.069 4.320 -0.000 0.000 0.216 96 A C 2.302 179.861 177.584 -0.041 0.000 1.186 96 A CA 2.016 54.022 52.037 -0.051 0.000 0.620 96 A CB -0.438 18.540 19.000 -0.036 0.000 0.822 96 A HN 0.527 nan 8.150 nan 0.000 0.443 97 K N -1.555 118.823 120.400 -0.038 0.000 2.097 97 K HA -0.154 4.166 4.320 -0.000 0.000 0.206 97 K C 2.061 178.647 176.600 -0.024 0.000 1.049 97 K CA 1.660 57.937 56.287 -0.018 0.000 0.933 97 K CB -0.256 32.244 32.500 0.000 0.000 0.717 97 K HN 0.482 nan 8.250 nan 0.000 0.442 98 M N 1.736 121.304 119.600 -0.054 0.000 2.117 98 M HA -0.117 4.363 4.480 -0.000 0.000 0.262 98 M C 1.164 177.437 176.300 -0.044 0.000 1.065 98 M CA 1.683 56.948 55.300 -0.057 0.000 1.114 98 M CB -0.248 32.283 32.600 -0.114 0.000 1.361 98 M HN 0.001 nan 8.290 nan 0.000 0.408 99 N N 0.261 118.931 118.700 -0.050 0.000 2.453 99 N HA 0.010 4.750 4.740 -0.000 0.000 0.183 99 N C 1.228 176.726 175.510 -0.021 0.000 1.041 99 N CA 1.306 54.333 53.050 -0.038 0.000 0.900 99 N CB -0.323 38.140 38.487 -0.041 0.000 0.961 99 N HN 0.547 nan 8.380 nan 0.000 0.443 100 A N -0.122 122.689 122.820 -0.015 0.000 2.267 100 A HA 0.479 4.799 4.320 -0.000 0.000 0.213 100 A C 0.949 178.537 177.584 0.006 0.000 1.192 100 A CA -0.112 51.922 52.037 -0.004 0.000 0.851 100 A CB -0.034 18.965 19.000 -0.002 0.000 0.881 100 A HN 0.184 nan 8.150 nan 0.000 0.494 101 A N -0.014 122.810 122.820 0.007 0.000 2.546 101 A HA 0.431 4.751 4.320 -0.000 0.000 0.243 101 A C 1.421 179.020 177.584 0.025 0.000 1.063 101 A CA 0.731 52.782 52.037 0.023 0.000 0.757 101 A CB 0.016 19.030 19.000 0.022 0.000 0.991 101 A HN 0.733 nan 8.150 nan 0.000 0.503 102 K N 1.546 121.970 120.400 0.040 0.000 2.243 102 K HA 0.197 4.517 4.320 -0.000 0.000 0.201 102 K C 0.252 176.884 176.600 0.053 0.000 1.051 102 K CA 1.876 58.188 56.287 0.043 0.000 0.970 102 K CB -0.512 32.017 32.500 0.048 0.000 0.755 102 K HN 1.063 nan 8.250 nan 0.000 0.465 103 D N -3.003 117.439 120.400 0.070 0.000 2.664 103 D HA 0.155 4.795 4.640 -0.000 0.000 0.292 103 D C 0.545 176.852 176.300 0.011 0.000 1.214 103 D CA -0.327 53.715 54.000 0.070 0.000 0.932 103 D CB 0.765 41.675 40.800 0.184 0.000 1.420 103 D HN 0.069 nan 8.370 nan 0.000 0.471 104 K N -0.568 119.757 120.400 -0.125 0.000 2.283 104 K HA -0.049 4.271 4.320 -0.000 0.000 0.202 104 K C 0.787 177.216 176.600 -0.285 0.000 1.048 104 K CA 0.623 56.750 56.287 -0.267 0.000 0.948 104 K CB -0.252 31.978 32.500 -0.451 0.000 0.742 104 K HN 0.526 nan 8.250 nan 0.000 0.458 105 W N 2.194 123.522 121.300 0.047 0.000 2.418 105 W HA 0.036 4.696 4.660 -0.000 0.000 0.292 105 W C 2.305 178.863 176.519 0.065 0.000 1.213 105 W CA 0.678 58.057 57.345 0.057 0.000 1.283 105 W CB -0.026 29.455 29.460 0.035 0.000 1.119 105 W HN 0.213 nan 8.180 nan 0.000 0.542 106 E N 0.613 120.958 120.200 0.242 0.000 2.107 106 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 106 E C 2.298 178.975 176.600 0.128 0.000 0.982 106 E CA 1.176 57.672 56.400 0.161 0.000 0.809 106 E CB -0.174 29.596 29.700 0.117 0.000 0.756 106 E HN 0.155 nan 8.360 nan 0.000 0.459 107 A N 1.929 124.802 122.820 0.090 0.000 1.877 107 A HA -0.271 4.049 4.320 -0.000 0.000 0.216 107 A C 2.020 179.675 177.584 0.118 0.000 1.186 107 A CA 1.927 54.006 52.037 0.070 0.000 0.620 107 A CB -0.766 18.245 19.000 0.019 0.000 0.822 107 A HN 0.543 nan 8.150 nan 0.000 0.443 108 E N 0.164 120.435 120.200 0.118 0.000 2.110 108 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 108 E C 1.833 178.589 176.600 0.260 0.000 0.988 108 E CA 1.438 57.933 56.400 0.159 0.000 0.804 108 E CB -0.325 29.453 29.700 0.131 0.000 0.745 108 E HN 0.602 nan 8.360 nan 0.000 0.458 109 K N 0.306 120.876 120.400 0.283 0.000 2.057 109 K HA -0.106 4.214 4.320 -0.000 0.000 0.207 109 K C 2.196 178.951 176.600 0.258 0.000 1.049 109 K CA 1.450 57.919 56.287 0.303 0.000 0.931 109 K CB -0.085 32.530 32.500 0.191 0.000 0.714 109 K HN 0.177 nan 8.250 nan 0.000 0.440 110 I N 0.858 121.551 120.570 0.204 0.000 2.142 110 I HA -0.277 3.893 4.170 -0.000 0.000 0.240 110 I C 2.503 178.777 176.117 0.262 0.000 1.078 110 I CA 1.679 63.091 61.300 0.186 0.000 1.343 110 I CB -1.336 36.724 38.000 0.100 0.000 1.046 110 I HN 0.301 nan 8.210 nan 0.000 0.405 111 H N 1.487 120.634 119.070 0.128 0.000 2.270 111 H HA -0.081 4.475 4.556 -0.000 0.000 0.299 111 H C 2.330 177.794 175.328 0.226 0.000 1.077 111 H CA 1.783 57.916 56.048 0.142 0.000 1.294 111 H CB -0.390 29.414 29.762 0.069 0.000 1.371 111 H HN 0.226 nan 8.280 nan 0.000 0.491 112 I N -0.125 120.624 120.570 0.298 0.000 2.208 112 I HA -0.235 3.934 4.170 -0.000 0.000 0.245 112 I C 2.794 179.069 176.117 0.263 0.000 1.097 112 I CA 1.370 62.781 61.300 0.184 0.000 1.363 112 I CB -0.665 37.382 38.000 0.077 0.000 1.051 112 I HN 0.330 nan 8.210 nan 0.000 0.413 113 G N 0.456 109.440 108.800 0.307 0.000 2.422 113 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.218 113 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.218 113 G C 1.591 176.684 174.900 0.322 0.000 1.146 113 G CA 0.431 45.693 45.100 0.270 0.000 0.769 113 G HN 0.341 nan 8.290 nan 0.000 0.547 114 F N 1.716 121.830 119.950 0.272 0.000 2.126 114 F HA -0.025 4.502 4.527 -0.000 0.000 0.299 114 F C 2.814 178.883 175.800 0.448 0.000 1.096 114 F CA 1.558 59.783 58.000 0.375 0.000 1.255 114 F CB -0.141 39.030 39.000 0.285 0.000 0.997 114 F HN 0.007 nan 8.300 nan 0.000 0.479 115 R N -0.064 120.674 120.500 0.396 0.000 2.073 115 R HA -0.170 4.170 4.340 -0.000 0.000 0.234 115 R C 2.266 178.644 176.300 0.131 0.000 1.134 115 R CA 1.852 58.155 56.100 0.338 0.000 0.952 115 R CB -0.695 29.817 30.300 0.354 0.000 0.850 115 R HN 0.430 nan 8.270 nan 0.000 0.433 116 Q N -0.232 119.631 119.800 0.106 0.000 2.181 116 Q HA -0.125 4.215 4.340 -0.000 0.000 0.205 116 Q C 1.954 177.929 176.000 -0.042 0.000 0.980 116 Q CA 1.627 57.450 55.803 0.033 0.000 0.862 116 Q CB 0.013 28.777 28.738 0.043 0.000 0.905 116 Q HN 0.378 nan 8.270 nan 0.000 0.429 117 A N -0.831 121.923 122.820 -0.109 0.000 1.956 117 A HA -0.010 4.310 4.320 -0.000 0.000 0.212 117 A C 1.073 178.331 177.584 -0.542 0.000 1.188 117 A CA 0.518 52.349 52.037 -0.343 0.000 0.675 117 A CB -0.060 18.640 19.000 -0.501 0.000 0.845 117 A HN 0.371 nan 8.150 nan 0.000 0.455 118 Y N -0.317 119.900 120.300 -0.138 0.000 2.481 118 Y HA 0.272 4.822 4.550 -0.000 0.000 0.247 118 Y C 0.803 176.434 175.900 -0.447 0.000 1.151 118 Y CA -0.441 57.523 58.100 -0.227 0.000 1.238 118 Y CB 0.304 38.556 38.460 -0.348 0.000 1.179 118 Y HN 0.061 nan 8.280 nan 0.000 0.524 119 K N 2.749 122.863 120.400 -0.477 0.000 2.550 119 K HA -0.026 4.294 4.320 -0.000 0.000 0.280 119 K C -2.582 173.608 176.600 -0.684 0.000 0.987 119 K CA -1.358 54.319 56.287 -1.017 0.000 1.048 119 K CB 0.306 32.513 32.500 -0.488 0.000 0.879 119 K HN -0.070 nan 8.250 nan 0.000 0.491 120 P HA -0.070 nan 4.420 nan 0.000 0.266 120 P C -2.261 174.862 177.300 -0.295 0.000 1.193 120 P CA -0.758 62.108 63.100 -0.390 0.000 0.770 120 P CB 0.246 31.768 31.700 -0.295 0.000 0.836 121 P HA 0.073 nan 4.420 nan 0.000 0.253 121 P C 0.489 177.619 177.300 -0.283 0.000 1.508 121 P CA 0.218 63.171 63.100 -0.245 0.000 0.883 121 P CB -0.090 31.486 31.700 -0.207 0.000 1.519 122 I N -0.201 120.205 120.570 -0.274 0.000 2.185 122 I HA 0.051 4.221 4.170 -0.000 0.000 0.235 122 I C 1.697 177.734 176.117 -0.133 0.000 1.069 122 I CA 1.017 62.159 61.300 -0.263 0.000 1.354 122 I CB -0.572 37.314 38.000 -0.191 0.000 1.093 122 I HN 0.045 nan 8.210 nan 0.000 0.411 123 M N 1.411 120.979 119.600 -0.054 0.000 2.277 123 M HA 0.346 4.826 4.480 -0.000 0.000 0.350 123 M C -2.363 173.935 176.300 -0.003 0.000 1.180 123 M CA -1.670 53.658 55.300 0.047 0.000 1.103 123 M CB 1.436 34.148 32.600 0.188 0.000 1.577 123 M HN -0.198 nan 8.290 nan 0.000 0.459 124 P HA -0.068 nan 4.420 nan 0.000 0.267 124 P C 0.766 178.149 177.300 0.138 0.000 1.200 124 P CA -0.258 62.861 63.100 0.032 0.000 0.772 124 P CB 0.400 32.190 31.700 0.150 0.000 0.855 125 V N 0.630 120.586 119.914 0.069 0.000 2.332 125 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 125 V C 1.695 177.883 176.094 0.156 0.000 1.055 125 V CA 1.947 64.326 62.300 0.131 0.000 1.038 125 V CB -1.335 30.533 31.823 0.075 0.000 0.651 125 V HN 0.376 nan 8.190 nan 0.000 0.450 126 N N 0.310 119.043 118.700 0.054 0.000 2.069 126 N HA -0.178 4.562 4.740 -0.000 0.000 0.191 126 N C 1.793 177.255 175.510 -0.079 0.000 1.031 126 N CA 2.475 55.486 53.050 -0.065 0.000 0.852 126 N CB -0.654 37.704 38.487 -0.214 0.000 1.018 126 N HN 0.725 nan 8.380 nan 0.000 0.423 127 Y N -0.349 120.026 120.300 0.125 0.000 2.200 127 Y HA -0.092 4.458 4.550 -0.000 0.000 0.290 127 Y C 2.237 178.265 175.900 0.214 0.000 1.137 127 Y CA 0.639 58.823 58.100 0.141 0.000 1.163 127 Y CB -0.509 38.033 38.460 0.136 0.000 0.988 127 Y HN -0.028 nan 8.280 nan 0.000 0.518 128 F N 0.415 120.524 119.950 0.266 0.000 2.102 128 F HA -0.220 4.307 4.527 -0.000 0.000 0.298 128 F C 1.836 177.783 175.800 0.245 0.000 1.105 128 F CA 1.571 59.737 58.000 0.276 0.000 1.239 128 F CB -0.495 38.594 39.000 0.149 0.000 0.991 128 F HN -0.086 nan 8.300 nan 0.000 0.474 129 L N -0.383 120.940 121.223 0.167 0.000 2.291 129 L HA -0.137 4.203 4.340 -0.000 0.000 0.214 129 L C 2.006 178.862 176.870 -0.023 0.000 1.120 129 L CA 1.155 56.015 54.840 0.034 0.000 0.799 129 L CB -0.733 41.384 42.059 0.097 0.000 0.925 129 L HN 0.131 nan 8.230 nan 0.000 0.446 130 D N 0.398 120.798 120.400 -0.001 0.000 2.183 130 D HA -0.113 4.527 4.640 -0.000 0.000 0.203 130 D C 2.080 178.333 176.300 -0.079 0.000 0.969 130 D CA 1.310 55.290 54.000 -0.033 0.000 0.842 130 D CB 0.144 40.932 40.800 -0.020 0.000 0.957 130 D HN 0.204 nan 8.370 nan 0.000 0.484 131 G N 0.438 109.186 108.800 -0.086 0.000 2.402 131 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.216 131 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.216 131 G C 1.606 176.311 174.900 -0.325 0.000 1.162 131 G CA 0.365 45.312 45.100 -0.255 0.000 0.777 131 G HN 0.187 nan 8.290 nan 0.000 0.539 132 E N 0.299 120.347 120.200 -0.254 0.000 2.118 132 E HA -0.141 4.209 4.350 -0.000 0.000 0.195 132 E C 2.423 178.949 176.600 -0.123 0.000 0.992 132 E CA 0.658 56.954 56.400 -0.173 0.000 0.804 132 E CB -0.258 29.380 29.700 -0.104 0.000 0.741 132 E HN 0.488 nan 8.360 nan 0.000 0.458 133 R N 0.795 121.231 120.500 -0.107 0.000 2.080 133 R HA -0.185 4.155 4.340 -0.000 0.000 0.236 133 R C 2.225 178.462 176.300 -0.105 0.000 1.137 133 R CA 1.887 57.940 56.100 -0.078 0.000 0.943 133 R CB -0.054 30.208 30.300 -0.063 0.000 0.846 133 R HN 0.202 nan 8.270 nan 0.000 0.431 134 Q N 0.112 119.822 119.800 -0.149 0.000 2.062 134 Q HA -0.054 4.286 4.340 -0.000 0.000 0.196 134 Q C 2.356 178.230 176.000 -0.210 0.000 0.967 134 Q CA 1.320 57.027 55.803 -0.159 0.000 0.832 134 Q CB -0.006 28.635 28.738 -0.162 0.000 0.899 134 Q HN 0.360 nan 8.270 nan 0.000 0.442 135 L N 0.081 121.097 121.223 -0.346 0.000 2.046 135 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 135 L C 2.431 179.110 176.870 -0.319 0.000 1.077 135 L CA 1.167 55.728 54.840 -0.465 0.000 0.747 135 L CB -0.858 40.663 42.059 -0.896 0.000 0.896 135 L HN 0.348 nan 8.230 nan 0.000 0.432 136 G N -0.762 107.910 108.800 -0.212 0.000 2.422 136 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.218 136 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.218 136 G C 1.585 176.492 174.900 0.012 0.000 1.146 136 G CA 1.283 46.427 45.100 0.073 0.000 0.769 136 G HN 0.267 nan 8.290 nan 0.000 0.547 137 T N 0.397 114.925 114.554 -0.042 0.000 2.674 137 T HA -0.118 4.232 4.350 -0.000 0.000 0.265 137 T C 2.461 177.138 174.700 -0.038 0.000 1.039 137 T CA 1.559 63.636 62.100 -0.039 0.000 1.150 137 T CB -0.115 68.722 68.868 -0.052 0.000 0.864 137 T HN 0.253 nan 8.240 nan 0.000 0.427 138 R N 0.728 121.196 120.500 -0.053 0.000 2.092 138 R HA 0.038 4.378 4.340 -0.000 0.000 0.231 138 R C 2.198 178.481 176.300 -0.028 0.000 1.119 138 R CA 0.927 57.000 56.100 -0.045 0.000 0.970 138 R CB -0.984 29.281 30.300 -0.059 0.000 0.864 138 R HN 0.294 nan 8.270 nan 0.000 0.440 139 L N 0.125 121.344 121.223 -0.006 0.000 2.012 139 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 139 L C 1.983 178.845 176.870 -0.013 0.000 1.073 139 L CA 1.989 56.839 54.840 0.016 0.000 0.748 139 L CB -0.414 41.711 42.059 0.110 0.000 0.891 139 L HN 0.303 nan 8.230 nan 0.000 0.431 140 M N -1.164 118.430 119.600 -0.010 0.000 2.175 140 M HA -0.196 4.284 4.480 -0.000 0.000 0.264 140 M C 2.111 178.387 176.300 -0.040 0.000 1.063 140 M CA 1.685 56.966 55.300 -0.031 0.000 1.119 140 M CB -0.462 32.118 32.600 -0.032 0.000 1.377 140 M HN 0.305 nan 8.290 nan 0.000 0.415 141 E N 0.580 120.759 120.200 -0.035 0.000 2.085 141 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 141 E C 2.011 178.591 176.600 -0.034 0.000 0.994 141 E CA 1.181 57.560 56.400 -0.033 0.000 0.801 141 E CB -0.191 29.491 29.700 -0.030 0.000 0.743 141 E HN 0.499 nan 8.360 nan 0.000 0.453 142 L N 0.156 121.355 121.223 -0.040 0.000 2.072 142 L HA -0.111 4.229 4.340 -0.000 0.000 0.205 142 L C 2.586 179.413 176.870 -0.072 0.000 1.079 142 L CA 0.946 55.755 54.840 -0.052 0.000 0.752 142 L CB -0.225 41.797 42.059 -0.061 0.000 0.906 142 L HN 0.011 nan 8.230 nan 0.000 0.436 143 R N -0.031 120.422 120.500 -0.079 0.000 2.092 143 R HA -0.068 4.272 4.340 -0.000 0.000 0.231 143 R C 1.554 177.876 176.300 0.037 0.000 1.119 143 R CA 1.068 57.124 56.100 -0.073 0.000 0.970 143 R CB -0.198 30.064 30.300 -0.064 0.000 0.864 143 R HN 0.382 nan 8.270 nan 0.000 0.440 144 N N 0.692 119.394 118.700 0.003 0.000 2.398 144 N HA -0.033 4.707 4.740 -0.000 0.000 0.188 144 N C -0.117 175.401 175.510 0.012 0.000 1.122 144 N CA 0.130 53.172 53.050 -0.013 0.000 0.866 144 N CB 0.160 38.565 38.487 -0.136 0.000 0.970 144 N HN 0.046 nan 8.380 nan 0.000 0.462 145 L N 2.293 123.525 121.223 0.014 0.000 2.361 145 L HA 0.156 4.496 4.340 -0.000 0.000 0.278 145 L C 0.070 176.962 176.870 0.037 0.000 1.113 145 L CA 0.126 54.976 54.840 0.017 0.000 0.849 145 L CB -0.048 42.014 42.059 0.004 0.000 1.155 145 L HN 0.140 nan 8.230 nan 0.000 0.452 146 N N 3.873 122.606 118.700 0.056 0.000 2.705 146 N HA -0.341 4.398 4.740 -0.000 0.000 0.255 146 N C 0.685 176.227 175.510 0.054 0.000 1.008 146 N CA 1.171 54.263 53.050 0.071 0.000 0.742 146 N CB -1.365 37.153 38.487 0.051 0.000 0.906 146 N HN 0.796 nan 8.380 nan 0.000 0.541 147 Y N -0.149 120.061 120.300 -0.149 0.000 2.256 147 Y HA -0.229 4.321 4.550 -0.000 0.000 0.288 147 Y C 1.448 177.088 175.900 -0.434 0.000 1.155 147 Y CA 1.862 59.746 58.100 -0.359 0.000 1.203 147 Y CB -0.071 38.034 38.460 -0.591 0.000 0.980 147 Y HN 0.414 nan 8.280 nan 0.000 0.530 148 Y N -1.497 118.855 120.300 0.088 0.000 2.467 148 Y HA 0.089 4.639 4.550 -0.000 0.000 0.250 148 Y C 1.656 177.555 175.900 -0.002 0.000 1.155 148 Y CA -0.131 57.977 58.100 0.013 0.000 1.249 148 Y CB -0.009 38.496 38.460 0.075 0.000 1.146 148 Y HN 0.016 nan 8.280 nan 0.000 0.524 149 D N 0.261 120.729 120.400 0.114 0.000 2.104 149 D HA -0.113 4.527 4.640 -0.000 0.000 0.194 149 D C 0.611 176.941 176.300 0.051 0.000 0.994 149 D CA 1.368 55.416 54.000 0.079 0.000 0.830 149 D CB -0.485 40.352 40.800 0.061 0.000 0.959 149 D HN 0.066 nan 8.370 nan 0.000 0.452 150 T N 2.970 117.538 114.554 0.024 0.000 2.799 150 T HA 0.245 4.595 4.350 -0.000 0.000 0.296 150 T C -2.281 172.432 174.700 0.022 0.000 0.947 150 T CA -1.135 60.979 62.100 0.024 0.000 1.141 150 T CB 1.224 70.109 68.868 0.028 0.000 0.891 150 T HN -0.068 nan 8.240 nan 0.000 0.533 151 P HA 0.171 nan 4.420 nan 0.000 0.269 151 P C 1.009 178.320 177.300 0.019 0.000 1.215 151 P CA -0.381 62.734 63.100 0.025 0.000 0.780 151 P CB 0.558 32.270 31.700 0.020 0.000 0.898 152 L N 1.035 122.269 121.223 0.018 0.000 2.127 152 L HA -0.233 4.107 4.340 -0.000 0.000 0.211 152 L C 1.920 178.797 176.870 0.011 0.000 1.089 152 L CA 1.627 56.475 54.840 0.014 0.000 0.757 152 L CB -0.569 41.499 42.059 0.015 0.000 0.899 152 L HN 0.398 nan 8.230 nan 0.000 0.434 153 E N 0.035 120.240 120.200 0.008 0.000 2.058 153 E HA -0.271 4.079 4.350 -0.000 0.000 0.194 153 E C 2.020 178.622 176.600 0.003 0.000 0.997 153 E CA 1.437 57.838 56.400 0.003 0.000 0.801 153 E CB -0.126 29.574 29.700 0.001 0.000 0.746 153 E HN 0.470 nan 8.360 nan 0.000 0.450 154 E N -0.203 120.001 120.200 0.007 0.000 2.112 154 E HA -0.110 4.240 4.350 -0.000 0.000 0.190 154 E C 1.891 178.500 176.600 0.016 0.000 0.979 154 E CA 0.275 56.679 56.400 0.006 0.000 0.814 154 E CB -0.002 29.705 29.700 0.012 0.000 0.762 154 E HN 0.158 nan 8.360 nan 0.000 0.460 155 L N 1.496 122.739 121.223 0.033 0.000 2.083 155 L HA -0.101 4.239 4.340 -0.000 0.000 0.209 155 L C 2.136 179.044 176.870 0.062 0.000 1.083 155 L CA 1.609 56.490 54.840 0.068 0.000 0.752 155 L CB -0.293 41.793 42.059 0.046 0.000 0.899 155 L HN 0.012 nan 8.230 nan 0.000 0.433 156 R N -0.534 119.984 120.500 0.031 0.000 2.096 156 R HA -0.148 4.192 4.340 -0.000 0.000 0.235 156 R C 2.220 178.521 176.300 0.002 0.000 1.127 156 R CA 1.624 57.738 56.100 0.023 0.000 0.968 156 R CB -0.260 30.047 30.300 0.011 0.000 0.861 156 R HN 0.379 nan 8.270 nan 0.000 0.440 157 K N 0.426 120.815 120.400 -0.018 0.000 2.103 157 K HA -0.134 4.186 4.320 -0.000 0.000 0.204 157 K C 2.192 178.726 176.600 -0.109 0.000 1.052 157 K CA 1.255 57.511 56.287 -0.051 0.000 0.945 157 K CB 0.035 32.506 32.500 -0.049 0.000 0.722 157 K HN 0.266 nan 8.250 nan 0.000 0.443 158 Q N 0.354 120.076 119.800 -0.130 0.000 2.046 158 Q HA -0.167 4.173 4.340 -0.000 0.000 0.200 158 Q C 2.174 177.928 176.000 -0.410 0.000 0.975 158 Q CA 1.205 56.798 55.803 -0.349 0.000 0.836 158 Q CB -0.157 28.399 28.738 -0.303 0.000 0.896 158 Q HN 0.071 nan 8.270 nan 0.000 0.428 159 R N 0.592 121.045 120.500 -0.079 0.000 2.096 159 R HA -0.095 4.245 4.340 -0.000 0.000 0.235 159 R C 0.912 177.213 176.300 0.002 0.000 1.127 159 R CA 1.772 57.921 56.100 0.082 0.000 0.968 159 R CB -0.649 29.759 30.300 0.180 0.000 0.861 159 R HN 0.389 nan 8.270 nan 0.000 0.440 160 G N -0.356 108.421 108.800 -0.038 0.000 2.165 160 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.226 160 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.226 160 G C 0.045 174.943 174.900 -0.003 0.000 1.035 160 G CA 0.174 45.251 45.100 -0.039 0.000 0.744 160 G HN 0.668 nan 8.290 nan 0.000 0.501 161 V N -2.435 117.487 119.914 0.012 0.000 3.083 161 V HA 0.795 4.915 4.120 -0.000 0.000 0.306 161 V C 0.806 176.903 176.094 0.004 0.000 1.077 161 V CA -0.793 61.518 62.300 0.017 0.000 1.073 161 V CB 1.603 33.441 31.823 0.026 0.000 1.081 161 V HN 0.543 nan 8.190 nan 0.000 0.474 162 R N 2.166 122.668 120.500 0.004 0.000 2.229 162 R HA 0.550 4.890 4.340 -0.000 0.000 0.332 162 R C -1.285 175.019 176.300 0.006 0.000 0.989 162 R CA -0.575 55.526 56.100 0.001 0.000 0.842 162 R CB 1.444 31.743 30.300 -0.001 0.000 1.119 162 R HN 0.762 nan 8.270 nan 0.000 0.456 163 V N 6.397 126.315 119.914 0.007 0.000 2.415 163 V HA 0.018 4.138 4.120 -0.000 0.000 0.267 163 V C 1.181 177.290 176.094 0.024 0.000 1.042 163 V CA -0.075 62.233 62.300 0.012 0.000 1.000 163 V CB 1.205 33.030 31.823 0.004 0.000 1.015 163 V HN 0.708 nan 8.190 nan 0.000 0.478 164 V N 3.953 123.891 119.914 0.040 0.000 2.575 164 V HA 0.106 4.226 4.120 -0.000 0.000 0.242 164 V C 0.716 176.891 176.094 0.135 0.000 1.045 164 V CA 1.011 63.349 62.300 0.062 0.000 1.065 164 V CB -0.261 31.591 31.823 0.049 0.000 0.717 164 V HN 0.939 nan 8.190 nan 0.000 0.467 165 H N -0.879 118.190 119.070 -0.003 0.000 3.085 165 H HA 0.565 5.121 4.556 -0.000 0.000 0.356 165 H C -2.008 173.321 175.328 0.001 0.000 1.178 165 H CA -0.666 55.382 56.048 -0.001 0.000 1.214 165 H CB 1.953 31.714 29.762 -0.002 0.000 1.881 165 H HN 0.096 nan 8.280 nan 0.000 0.538 166 L N 3.708 124.563 121.223 -0.613 0.000 2.431 166 L HA 0.431 4.771 4.340 -0.000 0.000 0.266 166 L C -0.787 175.725 176.870 -0.596 0.000 0.978 166 L CA -0.516 54.056 54.840 -0.447 0.000 0.822 166 L CB 2.606 44.547 42.059 -0.197 0.000 1.310 166 L HN 0.548 nan 8.230 nan 0.000 0.409 167 Q N 1.411 121.002 119.800 -0.349 0.000 2.345 167 Q HA 0.763 5.103 4.340 -0.000 0.000 0.275 167 Q C -1.353 174.597 176.000 -0.084 0.000 1.063 167 Q CA -0.489 55.201 55.803 -0.188 0.000 0.819 167 Q CB 3.138 31.823 28.738 -0.089 0.000 1.356 167 Q HN 0.802 nan 8.270 nan 0.000 0.418 168 S N 0.000 115.672 115.700 -0.047 0.000 2.498 168 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 168 S CA 0.000 58.185 58.200 -0.026 0.000 1.107 168 S CB 0.000 63.182 63.200 -0.029 0.000 0.593 168 S HN 0.000 nan 8.310 nan 0.000 0.517