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 2goi_1_B DATA FIRST_RESID 2 DATA SEQUENCE AKVFSRcELA KEMHDFGLDG YRGYNLADWV cLAYYTSGFN TNAVDHEADG DATA SEQUENCE STNNGIFQIS SRRWcRTLAS NGPNLcRIYc TDLLNNDLKD SIVcAMKIVQ DATA SEQUENCE EPLGLGYWEA WRHHcQGRDL SDWVDGcD 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.555 177.584 -0.048 0.000 1.274 2 A CA 0.000 52.026 52.037 -0.019 0.000 0.836 2 A CB 0.000 18.993 19.000 -0.011 0.000 0.831 3 K N 0.232 120.600 120.400 -0.054 0.000 2.561 3 K HA 0.596 4.916 4.320 0.000 0.000 0.254 3 K C -1.993 174.554 176.600 -0.088 0.000 0.942 3 K CA -0.316 55.889 56.287 -0.137 0.000 0.818 3 K CB 2.327 34.679 32.500 -0.247 0.000 1.306 3 K HN 0.088 nan 8.250 nan 0.000 0.435 4 V N 5.134 124.986 119.914 -0.103 0.000 2.407 4 V HA 0.472 4.592 4.120 0.000 0.000 0.291 4 V C -0.606 175.473 176.094 -0.024 0.000 1.018 4 V CA -0.725 61.592 62.300 0.028 0.000 0.842 4 V CB 0.824 32.694 31.823 0.078 0.000 0.996 4 V HN 0.606 nan 8.190 nan 0.000 0.426 5 F N 2.586 122.556 119.950 0.034 0.000 2.382 5 F HA 0.447 4.974 4.527 -0.000 0.000 0.331 5 F C 1.212 176.998 175.800 -0.023 0.000 1.121 5 F CA 0.164 58.124 58.000 -0.067 0.000 1.183 5 F CB 1.384 40.245 39.000 -0.232 0.000 1.207 5 F HN 0.576 nan 8.300 nan 0.000 0.555 6 S N 2.662 118.446 115.700 0.140 0.000 2.617 6 S HA 0.289 4.759 4.470 0.000 0.000 0.269 6 S C 1.249 175.814 174.600 -0.058 0.000 1.292 6 S CA -0.771 57.510 58.200 0.134 0.000 1.010 6 S CB 1.157 64.420 63.200 0.106 0.000 0.944 6 S HN 0.731 nan 8.310 nan 0.000 0.536 7 R N 0.808 121.356 120.500 0.079 0.000 2.112 7 R HA -0.133 4.207 4.340 0.000 0.000 0.242 7 R C 2.054 178.332 176.300 -0.037 0.000 1.137 7 R CA 1.943 58.052 56.100 0.015 0.000 0.944 7 R CB -1.763 28.788 30.300 0.419 0.000 0.857 7 R HN 0.640 nan 8.270 nan 0.000 0.435 8 c N 0.860 119.483 118.600 0.038 0.000 2.450 8 c HA 0.014 4.584 4.570 0.000 0.000 0.279 8 c C 2.601 176.700 174.090 0.015 0.000 1.335 8 c CA 0.449 56.797 56.329 0.031 0.000 1.749 8 c CB -0.744 41.790 42.510 0.040 0.000 1.963 8 c HN 0.606 nan 8.230 nan 0.000 0.501 9 E N 0.676 120.897 120.200 0.036 0.000 2.038 9 E HA -0.246 4.104 4.350 0.000 0.000 0.195 9 E C 2.055 178.697 176.600 0.070 0.000 1.000 9 E CA 1.194 57.657 56.400 0.104 0.000 0.803 9 E CB -0.189 29.628 29.700 0.195 0.000 0.750 9 E HN 0.488 nan 8.360 nan 0.000 0.448 10 L N 0.905 122.072 121.223 -0.095 0.000 2.046 10 L HA -0.116 4.224 4.340 0.000 0.000 0.208 10 L C 2.262 179.005 176.870 -0.211 0.000 1.077 10 L CA 2.196 56.788 54.840 -0.414 0.000 0.747 10 L CB -0.789 40.843 42.059 -0.710 0.000 0.896 10 L HN 0.156 nan 8.230 nan 0.000 0.432 11 A N -0.690 122.071 122.820 -0.097 0.000 1.917 11 A HA -0.264 4.056 4.320 0.000 0.000 0.219 11 A C 2.462 180.067 177.584 0.036 0.000 1.182 11 A CA 2.055 54.100 52.037 0.012 0.000 0.633 11 A CB -0.658 18.376 19.000 0.057 0.000 0.819 11 A HN 0.437 nan 8.150 nan 0.000 0.448 12 K N -0.646 119.760 120.400 0.011 0.000 2.025 12 K HA -0.137 4.183 4.320 0.000 0.000 0.207 12 K C 1.944 178.582 176.600 0.064 0.000 1.049 12 K CA 1.360 57.657 56.287 0.017 0.000 0.933 12 K CB -0.237 32.260 32.500 -0.006 0.000 0.714 12 K HN 0.405 nan 8.250 nan 0.000 0.438 13 E N 0.630 120.852 120.200 0.037 0.000 2.070 13 E HA -0.187 4.163 4.350 0.000 0.000 0.197 13 E C 2.044 178.743 176.600 0.164 0.000 1.004 13 E CA 1.352 57.790 56.400 0.063 0.000 0.805 13 E CB -0.190 29.517 29.700 0.011 0.000 0.744 13 E HN 0.363 nan 8.360 nan 0.000 0.451 14 M N -0.209 119.454 119.600 0.106 0.000 2.296 14 M HA -0.152 4.328 4.480 0.000 0.000 0.265 14 M C 2.275 178.633 176.300 0.096 0.000 1.064 14 M CA 1.069 56.427 55.300 0.097 0.000 1.109 14 M CB -0.291 32.314 32.600 0.008 0.000 1.396 14 M HN 0.173 nan 8.290 nan 0.000 0.430 15 H N 0.157 119.237 119.070 0.016 0.000 2.428 15 H HA -0.103 4.453 4.556 0.000 0.000 0.296 15 H C 1.018 176.337 175.328 -0.016 0.000 1.062 15 H CA 1.402 57.455 56.048 0.008 0.000 1.350 15 H CB 0.003 29.774 29.762 0.015 0.000 1.403 15 H HN 0.265 nan 8.280 nan 0.000 0.533 16 D N 0.134 120.595 120.400 0.102 0.000 2.219 16 D HA -0.092 4.548 4.640 0.000 0.000 0.205 16 D C 1.696 177.865 176.300 -0.219 0.000 0.970 16 D CA 0.592 54.551 54.000 -0.068 0.000 0.851 16 D CB -0.530 40.193 40.800 -0.129 0.000 0.943 16 D HN 0.375 nan 8.370 nan 0.000 0.488 17 F N -0.110 119.762 119.950 -0.130 0.000 2.811 17 F HA 0.167 4.694 4.527 0.000 0.000 0.301 17 F C 1.713 177.374 175.800 -0.231 0.000 1.151 17 F CA 0.323 58.216 58.000 -0.179 0.000 1.412 17 F CB 0.412 39.287 39.000 -0.208 0.000 1.113 17 F HN 0.009 nan 8.300 nan 0.000 0.579 18 G N 0.630 109.377 108.800 -0.089 0.000 2.160 18 G HA2 -0.290 3.670 3.960 0.000 0.000 0.244 18 G HA3 -0.290 3.670 3.960 0.000 0.000 0.244 18 G C 0.854 175.672 174.900 -0.137 0.000 1.022 18 G CA 0.226 45.248 45.100 -0.130 0.000 0.741 18 G HN 0.421 nan 8.290 nan 0.000 0.508 19 L N -0.286 120.821 121.223 -0.194 0.000 2.341 19 L HA 0.146 4.486 4.340 0.000 0.000 0.214 19 L C 1.373 178.232 176.870 -0.018 0.000 1.115 19 L CA 0.204 54.848 54.840 -0.328 0.000 0.820 19 L CB -0.021 41.565 42.059 -0.787 0.000 0.944 19 L HN 0.256 nan 8.230 nan 0.000 0.452 20 D N 0.526 120.956 120.400 0.051 0.000 2.434 20 D HA 0.090 4.730 4.640 0.000 0.000 0.252 20 D C 1.183 177.585 176.300 0.170 0.000 1.185 20 D CA 1.254 55.351 54.000 0.162 0.000 0.886 20 D CB 1.069 41.947 40.800 0.130 0.000 1.148 20 D HN 0.316 nan 8.370 nan 0.000 0.483 21 G N 3.689 112.625 108.800 0.225 0.000 2.184 21 G HA2 -0.351 3.609 3.960 0.000 0.000 0.264 21 G HA3 -0.351 3.609 3.960 0.000 0.000 0.264 21 G C 0.380 175.383 174.900 0.172 0.000 0.975 21 G CA 0.513 45.709 45.100 0.161 0.000 0.642 21 G HN 0.630 nan 8.290 nan 0.000 0.536 22 Y N 2.458 122.856 120.300 0.164 0.000 2.650 22 Y HA 0.366 4.916 4.550 0.000 0.000 0.331 22 Y C 1.562 177.611 175.900 0.249 0.000 1.165 22 Y CA 0.325 58.517 58.100 0.153 0.000 1.473 22 Y CB 0.296 38.797 38.460 0.068 0.000 1.224 22 Y HN 0.337 nan 8.280 nan 0.000 0.533 23 R N 4.043 124.185 120.500 -0.597 0.000 3.627 23 R HA -0.219 4.121 4.340 0.000 0.000 0.281 23 R C 0.978 177.088 176.300 -0.316 0.000 1.140 23 R CA 1.009 56.866 56.100 -0.406 0.000 0.761 23 R CB -2.157 27.948 30.300 -0.325 0.000 1.181 23 R HN 1.419 nan 8.270 nan 0.000 0.472 24 G N -1.266 107.397 108.800 -0.227 0.000 2.143 24 G HA2 -0.362 3.599 3.960 0.000 0.000 0.248 24 G HA3 -0.362 3.599 3.960 0.000 0.000 0.248 24 G C -0.180 174.491 174.900 -0.382 0.000 0.991 24 G CA 0.635 45.565 45.100 -0.284 0.000 0.689 24 G HN 0.460 nan 8.290 nan 0.000 0.522 25 Y N 0.235 120.571 120.300 0.060 0.000 2.360 25 Y HA 0.503 5.053 4.550 0.000 0.000 0.337 25 Y C 0.795 176.824 175.900 0.216 0.000 1.039 25 Y CA -1.088 57.054 58.100 0.069 0.000 1.109 25 Y CB 1.011 39.393 38.460 -0.129 0.000 1.201 25 Y HN 0.085 nan 8.280 nan 0.000 0.458 26 N N 1.696 120.594 118.700 0.331 0.000 2.444 26 N HA -0.041 4.699 4.740 0.000 0.000 0.255 26 N C 0.915 176.675 175.510 0.416 0.000 1.255 26 N CA -0.003 53.229 53.050 0.303 0.000 0.933 26 N CB 0.911 39.539 38.487 0.236 0.000 1.143 26 N HN 0.713 nan 8.380 nan 0.000 0.453 27 L N 3.405 124.845 121.223 0.361 0.000 2.021 27 L HA -0.216 4.124 4.340 0.000 0.000 0.215 27 L C 2.302 179.372 176.870 0.334 0.000 1.074 27 L CA 2.196 57.255 54.840 0.365 0.000 0.760 27 L CB -1.368 40.845 42.059 0.257 0.000 0.889 27 L HN 0.757 nan 8.230 nan 0.000 0.433 28 A N -0.945 122.039 122.820 0.272 0.000 1.927 28 A HA -0.309 4.011 4.320 0.000 0.000 0.220 28 A C 2.048 179.731 177.584 0.165 0.000 1.185 28 A CA 2.179 54.369 52.037 0.254 0.000 0.639 28 A CB -0.944 18.222 19.000 0.276 0.000 0.820 28 A HN 0.596 nan 8.150 nan 0.000 0.451 29 D N -1.175 119.319 120.400 0.157 0.000 2.106 29 D HA -0.214 4.426 4.640 0.000 0.000 0.191 29 D C 1.779 177.976 176.300 -0.173 0.000 0.997 29 D CA 1.629 55.653 54.000 0.039 0.000 0.834 29 D CB -0.392 40.361 40.800 -0.080 0.000 0.956 29 D HN 0.785 nan 8.370 nan 0.000 0.448 30 W N 0.999 122.276 121.300 -0.038 0.000 2.358 30 W HA -0.117 4.544 4.660 0.000 0.000 0.303 30 W C 2.596 179.103 176.519 -0.019 0.000 1.208 30 W CA 0.194 57.472 57.345 -0.112 0.000 1.274 30 W CB -0.801 28.607 29.460 -0.086 0.000 1.138 30 W HN -0.185 nan 8.180 nan 0.000 0.515 31 V N -0.366 119.668 119.914 0.200 0.000 2.307 31 V HA -0.339 3.782 4.120 0.000 0.000 0.245 31 V C 2.185 178.211 176.094 -0.114 0.000 1.045 31 V CA 1.781 64.154 62.300 0.122 0.000 1.024 31 V CB -1.326 30.593 31.823 0.160 0.000 0.651 31 V HN 0.435 nan 8.190 nan 0.000 0.449 32 c N -0.120 118.222 118.600 -0.429 0.000 2.425 32 c HA -0.133 4.437 4.570 0.000 0.000 0.277 32 c C 2.666 176.670 174.090 -0.143 0.000 1.280 32 c CA 1.280 57.145 56.329 -0.773 0.000 1.744 32 c CB -1.052 41.056 42.510 -0.670 0.000 1.989 32 c HN 0.606 nan 8.230 nan 0.000 0.491 33 L N 1.990 123.211 121.223 -0.003 0.000 2.046 33 L HA 0.055 4.395 4.340 0.000 0.000 0.208 33 L C 2.598 179.503 176.870 0.058 0.000 1.077 33 L CA 2.623 57.472 54.840 0.015 0.000 0.747 33 L CB -0.878 40.987 42.059 -0.323 0.000 0.896 33 L HN 0.334 nan 8.230 nan 0.000 0.432 34 A N -1.618 121.301 122.820 0.166 0.000 1.930 34 A HA -0.237 4.083 4.320 0.000 0.000 0.217 34 A C 2.257 179.886 177.584 0.075 0.000 1.175 34 A CA 1.571 53.738 52.037 0.217 0.000 0.627 34 A CB -1.093 18.084 19.000 0.296 0.000 0.815 34 A HN 0.642 nan 8.150 nan 0.000 0.443 35 Y N -0.925 119.237 120.300 -0.230 0.000 2.114 35 Y HA -0.236 4.314 4.550 -0.000 0.000 0.284 35 Y C 2.018 177.576 175.900 -0.569 0.000 1.143 35 Y CA 2.047 59.667 58.100 -0.800 0.000 1.135 35 Y CB -0.392 37.374 38.460 -1.156 0.000 0.980 35 Y HN 0.378 nan 8.280 nan 0.000 0.499 36 Y N -0.379 119.830 120.300 -0.152 0.000 2.519 36 Y HA -0.091 4.458 4.550 -0.000 0.000 0.287 36 Y C 2.580 178.445 175.900 -0.058 0.000 1.128 36 Y CA 1.091 59.115 58.100 -0.126 0.000 1.282 36 Y CB -0.282 38.203 38.460 0.042 0.000 1.027 36 Y HN 0.273 nan 8.280 nan 0.000 0.551 37 T N -3.594 111.010 114.554 0.082 0.000 2.814 37 T HA -0.092 4.258 4.350 0.000 0.000 0.254 37 T C 1.764 176.476 174.700 0.020 0.000 1.037 37 T CA 1.229 63.395 62.100 0.109 0.000 1.143 37 T CB -0.550 68.412 68.868 0.156 0.000 0.866 37 T HN 0.251 nan 8.240 nan 0.000 0.431 38 S N -0.413 115.252 115.700 -0.059 0.000 2.687 38 S HA 0.492 4.962 4.470 0.000 0.000 0.247 38 S C 1.654 176.154 174.600 -0.167 0.000 1.050 38 S CA 0.473 58.632 58.200 -0.067 0.000 1.063 38 S CB 0.010 63.198 63.200 -0.019 0.000 1.039 38 S HN 1.380 nan 8.310 nan 0.000 0.580 39 G N 1.461 110.027 108.800 -0.390 0.000 2.221 39 G HA2 -0.252 3.709 3.960 0.000 0.000 0.265 39 G HA3 -0.252 3.709 3.960 0.000 0.000 0.265 39 G C 0.376 175.129 174.900 -0.245 0.000 1.041 39 G CA -0.005 44.694 45.100 -0.668 0.000 0.807 39 G HN 0.870 nan 8.290 nan 0.000 0.502 40 F N -2.400 117.503 119.950 -0.079 0.000 2.699 40 F HA -0.153 4.374 4.527 0.000 0.000 0.343 40 F C 0.842 176.686 175.800 0.073 0.000 0.633 40 F CA 0.510 58.529 58.000 0.031 0.000 1.365 40 F CB -2.061 37.020 39.000 0.135 0.000 1.795 40 F HN 0.613 nan 8.300 nan 0.000 0.304 41 N N 1.375 120.174 118.700 0.165 0.000 2.437 41 N HA 0.270 5.010 4.740 0.000 0.000 0.243 41 N C 1.211 176.763 175.510 0.069 0.000 1.041 41 N CA 0.838 53.950 53.050 0.103 0.000 0.940 41 N CB 1.014 39.526 38.487 0.041 0.000 1.133 41 N HN 0.256 nan 8.380 nan 0.000 0.506 42 T N 0.163 114.772 114.554 0.092 0.000 3.025 42 T HA -0.085 4.265 4.350 0.000 0.000 0.270 42 T C 1.057 175.772 174.700 0.024 0.000 1.126 42 T CA 0.858 62.989 62.100 0.052 0.000 1.105 42 T CB -0.077 68.851 68.868 0.100 0.000 0.884 42 T HN 0.440 nan 8.240 nan 0.000 0.522 43 N N 0.949 119.666 118.700 0.027 0.000 2.205 43 N HA 0.321 5.061 4.740 0.000 0.000 0.201 43 N C 0.416 175.939 175.510 0.021 0.000 1.128 43 N CA 0.065 53.128 53.050 0.022 0.000 0.867 43 N CB 0.434 38.934 38.487 0.020 0.000 0.996 43 N HN 0.578 nan 8.380 nan 0.000 0.503 44 A N 0.833 123.664 122.820 0.018 0.000 2.531 44 A HA 0.299 4.619 4.320 0.000 0.000 0.236 44 A C -0.003 177.587 177.584 0.009 0.000 1.062 44 A CA 0.211 52.257 52.037 0.015 0.000 0.760 44 A CB 0.595 19.601 19.000 0.010 0.000 0.995 44 A HN 0.052 nan 8.150 nan 0.000 0.501 45 V N 2.187 122.101 119.914 0.000 0.000 2.851 45 V HA 0.603 4.723 4.120 0.000 0.000 0.307 45 V C -1.799 174.242 176.094 -0.088 0.000 1.129 45 V CA -0.608 61.655 62.300 -0.062 0.000 0.932 45 V CB 2.344 34.107 31.823 -0.100 0.000 1.024 45 V HN 1.088 nan 8.190 nan 0.000 0.426 46 D N 2.990 123.302 120.400 -0.147 0.000 2.646 46 D HA 0.503 5.143 4.640 0.000 0.000 0.245 46 D C -1.032 175.163 176.300 -0.174 0.000 1.099 46 D CA -0.255 53.706 54.000 -0.066 0.000 0.849 46 D CB 1.311 42.119 40.800 0.013 0.000 1.448 46 D HN 0.690 nan 8.370 nan 0.000 0.489 47 H N 2.969 122.066 119.070 0.044 0.000 2.595 47 H HA 0.273 4.829 4.556 0.000 0.000 0.313 47 H C 0.112 175.463 175.328 0.038 0.000 1.023 47 H CA -0.432 55.640 56.048 0.040 0.000 1.218 47 H CB 1.219 31.001 29.762 0.032 0.000 1.403 47 H HN 0.440 nan 8.280 nan 0.000 0.477 48 E N 1.199 121.466 120.200 0.112 0.000 2.855 48 E HA 0.230 4.580 4.350 0.000 0.000 0.259 48 E C 0.940 177.584 176.600 0.074 0.000 1.390 48 E CA -0.254 56.193 56.400 0.079 0.000 1.069 48 E CB 1.038 30.772 29.700 0.055 0.000 1.172 48 E HN 0.687 nan 8.360 nan 0.000 0.668 49 A N 0.852 123.703 122.820 0.052 0.000 1.873 49 A HA -0.192 4.128 4.320 0.000 0.000 0.215 49 A C 1.554 179.160 177.584 0.038 0.000 1.186 49 A CA 1.621 53.682 52.037 0.041 0.000 0.616 49 A CB -0.589 18.430 19.000 0.031 0.000 0.823 49 A HN 0.663 nan 8.150 nan 0.000 0.442 50 D N -0.986 119.434 120.400 0.034 0.000 2.286 50 D HA -0.238 4.402 4.640 0.000 0.000 0.195 50 D C 1.541 177.865 176.300 0.040 0.000 1.012 50 D CA 2.103 56.123 54.000 0.032 0.000 0.901 50 D CB -0.317 40.502 40.800 0.031 0.000 0.903 50 D HN 0.781 nan 8.370 nan 0.000 0.451 51 G N 0.293 109.127 108.800 0.057 0.000 2.199 51 G HA2 -0.319 3.641 3.960 0.000 0.000 0.254 51 G HA3 -0.319 3.641 3.960 0.000 0.000 0.254 51 G C 0.521 175.473 174.900 0.088 0.000 0.982 51 G CA 0.809 45.954 45.100 0.076 0.000 0.632 51 G HN 0.632 nan 8.290 nan 0.000 0.529 52 S N 0.148 115.887 115.700 0.065 0.000 2.600 52 S HA 0.642 5.112 4.470 0.000 0.000 0.265 52 S C 0.341 174.970 174.600 0.048 0.000 1.325 52 S CA 0.829 59.062 58.200 0.056 0.000 1.002 52 S CB 1.540 64.767 63.200 0.044 0.000 0.921 52 S HN 1.611 nan 8.310 nan 0.000 0.554 53 T N 0.029 114.595 114.554 0.021 0.000 2.885 53 T HA 0.553 4.903 4.350 0.000 0.000 0.285 53 T C -0.964 173.732 174.700 -0.007 0.000 1.019 53 T CA -1.132 60.932 62.100 -0.060 0.000 1.010 53 T CB 0.842 69.634 68.868 -0.126 0.000 1.022 53 T HN 0.622 nan 8.240 nan 0.000 0.466 54 N N 2.497 121.184 118.700 -0.020 0.000 2.421 54 N HA 0.426 5.166 4.740 0.000 0.000 0.285 54 N C -1.174 174.356 175.510 0.033 0.000 1.027 54 N CA -0.627 52.452 53.050 0.048 0.000 0.918 54 N CB 1.232 39.766 38.487 0.079 0.000 1.152 54 N HN 0.663 nan 8.380 nan 0.000 0.485 55 N N 0.152 118.901 118.700 0.082 0.000 2.354 55 N HA 0.668 5.408 4.740 0.000 0.000 0.287 55 N C 0.364 175.922 175.510 0.080 0.000 1.016 55 N CA -0.431 52.657 53.050 0.064 0.000 0.871 55 N CB 1.981 40.511 38.487 0.071 0.000 1.299 55 N HN 0.699 nan 8.380 nan 0.000 0.482 56 G N 0.759 109.584 108.800 0.042 0.000 2.693 56 G HA2 -0.293 3.667 3.960 0.000 0.000 0.226 56 G HA3 -0.293 3.667 3.960 0.000 0.000 0.226 56 G C 0.693 175.578 174.900 -0.025 0.000 1.354 56 G CA -0.157 44.949 45.100 0.010 0.000 0.873 56 G HN 0.608 nan 8.290 nan 0.000 0.562 57 I N -1.061 119.418 120.570 -0.150 0.000 2.381 57 I HA -0.030 4.140 4.170 0.000 0.000 0.255 57 I C 1.785 177.697 176.117 -0.342 0.000 1.140 57 I CA 2.246 63.346 61.300 -0.334 0.000 1.404 57 I CB -0.159 37.455 38.000 -0.643 0.000 1.075 57 I HN 0.401 nan 8.210 nan 0.000 0.433 58 F N -0.044 119.941 119.950 0.058 0.000 2.688 58 F HA 0.301 4.828 4.527 0.000 0.000 0.310 58 F C 0.702 176.679 175.800 0.295 0.000 1.098 58 F CA -0.683 57.369 58.000 0.087 0.000 1.228 58 F CB -0.232 38.817 39.000 0.082 0.000 1.042 58 F HN -0.085 nan 8.300 nan 0.000 0.557 59 Q N 0.857 120.850 119.800 0.322 0.000 2.451 59 Q HA -0.209 4.131 4.340 0.000 0.000 0.305 59 Q C -0.154 176.034 176.000 0.314 0.000 1.345 59 Q CA 0.544 56.513 55.803 0.277 0.000 0.854 59 Q CB -2.026 26.869 28.738 0.263 0.000 1.162 59 Q HN 0.469 nan 8.270 nan 0.000 0.440 60 I N 0.480 121.225 120.570 0.291 0.000 2.556 60 I HA 0.029 4.199 4.170 0.000 0.000 0.284 60 I C 1.095 177.337 176.117 0.209 0.000 1.114 60 I CA 0.284 61.721 61.300 0.229 0.000 1.418 60 I CB 0.991 39.117 38.000 0.211 0.000 1.394 60 I HN 0.104 nan 8.210 nan 0.000 0.552 61 S N 3.751 119.613 115.700 0.269 0.000 2.489 61 S HA 0.113 4.583 4.470 0.000 0.000 0.277 61 S C 1.227 175.955 174.600 0.213 0.000 1.230 61 S CA -0.505 57.833 58.200 0.231 0.000 1.053 61 S CB 0.946 64.291 63.200 0.241 0.000 0.955 61 S HN 0.743 nan 8.310 nan 0.000 0.488 62 S N 5.006 120.781 115.700 0.126 0.000 2.537 62 S HA -0.025 4.445 4.470 0.000 0.000 0.240 62 S C 1.565 176.192 174.600 0.045 0.000 0.981 62 S CA 0.352 58.606 58.200 0.090 0.000 0.948 62 S CB -0.259 62.986 63.200 0.074 0.000 0.759 62 S HN 0.800 nan 8.310 nan 0.000 0.531 63 R N 0.321 120.844 120.500 0.038 0.000 2.193 63 R HA 0.206 4.546 4.340 0.000 0.000 0.213 63 R C 2.424 178.660 176.300 -0.108 0.000 1.055 63 R CA 1.044 57.134 56.100 -0.017 0.000 0.995 63 R CB -0.011 30.288 30.300 -0.002 0.000 0.893 63 R HN 0.473 nan 8.270 nan 0.000 0.459 64 R N -2.206 118.186 120.500 -0.180 0.000 2.650 64 R HA 0.054 4.394 4.340 0.000 0.000 0.212 64 R C 0.560 176.469 176.300 -0.652 0.000 0.904 64 R CA 0.049 55.826 56.100 -0.538 0.000 1.021 64 R CB 0.277 30.073 30.300 -0.839 0.000 1.519 64 R HN 0.052 nan 8.270 nan 0.000 0.639 65 W N -0.047 121.248 121.300 -0.009 0.000 2.871 65 W HA 0.294 4.954 4.660 0.000 0.000 0.267 65 W C 0.342 176.857 176.519 -0.007 0.000 1.180 65 W CA -0.313 57.020 57.345 -0.020 0.000 1.463 65 W CB 0.722 30.169 29.460 -0.022 0.000 0.966 65 W HN 0.055 nan 8.180 nan 0.000 0.605 66 c N -0.619 118.091 118.600 0.183 0.000 3.080 66 c HA 0.799 5.369 4.570 0.000 0.000 0.307 66 c C -0.344 173.791 174.090 0.075 0.000 1.311 66 c CA -1.485 54.917 56.329 0.122 0.000 1.533 66 c CB 1.599 44.201 42.510 0.154 0.000 1.970 66 c HN 0.154 nan 8.230 nan 0.000 0.467 67 R N 1.056 121.596 120.500 0.066 0.000 2.294 67 R HA 0.695 5.035 4.340 0.000 0.000 0.319 67 R C -0.029 176.398 176.300 0.211 0.000 0.984 67 R CA 0.326 56.472 56.100 0.077 0.000 0.861 67 R CB 1.364 31.635 30.300 -0.049 0.000 1.104 67 R HN 1.084 nan 8.270 nan 0.000 0.451 68 T N 0.989 115.639 114.554 0.161 0.000 2.888 68 T HA 0.500 4.850 4.350 0.000 0.000 0.288 68 T C -0.075 174.706 174.700 0.134 0.000 1.063 68 T CA -0.961 61.239 62.100 0.167 0.000 1.010 68 T CB 1.079 70.011 68.868 0.107 0.000 1.214 68 T HN 0.345 nan 8.240 nan 0.000 0.533 69 L N 0.680 121.963 121.223 0.101 0.000 2.325 69 L HA 0.779 5.119 4.340 0.000 0.000 0.279 69 L C -0.005 176.897 176.870 0.054 0.000 1.054 69 L CA -1.123 53.760 54.840 0.071 0.000 0.804 69 L CB 1.400 43.493 42.059 0.055 0.000 1.200 69 L HN 1.033 nan 8.230 nan 0.000 0.436 70 A N 1.608 124.455 122.820 0.045 0.000 2.579 70 A HA 0.472 4.792 4.320 0.000 0.000 0.288 70 A C 0.068 177.670 177.584 0.030 0.000 1.079 70 A CA -0.150 51.913 52.037 0.042 0.000 0.889 70 A CB 1.162 20.188 19.000 0.044 0.000 1.439 70 A HN 0.686 nan 8.150 nan 0.000 0.399 71 S N 1.423 117.139 115.700 0.026 0.000 3.783 71 S HA -0.166 4.304 4.470 0.000 0.000 0.360 71 S C 0.426 175.042 174.600 0.027 0.000 1.006 71 S CA 0.739 58.957 58.200 0.029 0.000 1.115 71 S CB -1.658 61.567 63.200 0.042 0.000 0.893 71 S HN 2.053 nan 8.310 nan 0.000 0.475 72 N N 1.382 120.091 118.700 0.015 0.000 2.354 72 N HA 0.623 5.363 4.740 0.000 0.000 0.246 72 N C 0.431 175.933 175.510 -0.014 0.000 1.285 72 N CA 0.530 53.582 53.050 0.004 0.000 0.925 72 N CB 0.622 39.108 38.487 -0.003 0.000 1.174 72 N HN 0.767 nan 8.380 nan 0.000 0.478 73 G N -1.641 107.139 108.800 -0.033 0.000 2.523 73 G HA2 0.379 4.339 3.960 0.000 0.000 0.291 73 G HA3 0.379 4.339 3.960 0.000 0.000 0.291 73 G C -2.258 172.589 174.900 -0.088 0.000 1.450 73 G CA -0.860 44.202 45.100 -0.064 0.000 0.790 73 G HN 0.442 nan 8.290 nan 0.000 0.496 74 P HA -0.046 nan 4.420 nan 0.000 0.225 74 P C 0.637 177.849 177.300 -0.147 0.000 1.148 74 P CA 0.760 63.769 63.100 -0.150 0.000 0.779 74 P CB 0.019 31.591 31.700 -0.213 0.000 0.780 75 N N -0.349 118.264 118.700 -0.144 0.000 2.688 75 N HA -0.169 4.571 4.740 0.000 0.000 0.258 75 N C 0.513 175.980 175.510 -0.072 0.000 1.016 75 N CA 0.231 53.229 53.050 -0.087 0.000 0.747 75 N CB -1.601 36.843 38.487 -0.073 0.000 0.895 75 N HN 0.136 nan 8.380 nan 0.000 0.543 76 L N -1.146 120.009 121.223 -0.115 0.000 2.201 76 L HA -0.112 4.228 4.340 0.000 0.000 0.212 76 L C 2.015 178.949 176.870 0.107 0.000 1.105 76 L CA 1.138 55.947 54.840 -0.050 0.000 0.775 76 L CB -0.254 41.687 42.059 -0.197 0.000 0.913 76 L HN 0.507 nan 8.230 nan 0.000 0.440 77 c N -0.589 118.123 118.600 0.187 0.000 2.576 77 c HA 0.094 4.664 4.570 0.000 0.000 0.267 77 c C 1.277 175.403 174.090 0.061 0.000 1.364 77 c CA -0.391 56.029 56.329 0.152 0.000 1.723 77 c CB -1.327 41.294 42.510 0.186 0.000 1.778 77 c HN 0.492 nan 8.230 nan 0.000 0.572 78 R N -0.200 120.310 120.500 0.017 0.000 3.205 78 R HA -0.176 4.164 4.340 0.000 0.000 0.249 78 R C -0.645 175.624 176.300 -0.051 0.000 0.937 78 R CA 0.537 56.617 56.100 -0.034 0.000 0.641 78 R CB -1.629 28.655 30.300 -0.027 0.000 1.114 78 R HN 0.667 nan 8.270 nan 0.000 0.451 79 I N -0.215 120.319 120.570 -0.060 0.000 2.787 79 I HA 0.216 4.386 4.170 0.000 0.000 0.294 79 I C -0.504 175.585 176.117 -0.048 0.000 1.365 79 I CA -1.092 60.181 61.300 -0.045 0.000 1.029 79 I CB 1.398 39.421 38.000 0.038 0.000 1.313 79 I HN 0.076 nan 8.210 nan 0.000 0.431 80 Y N 5.413 125.738 120.300 0.040 0.000 2.620 80 Y HA -0.014 4.536 4.550 0.000 0.000 0.330 80 Y C 1.654 177.583 175.900 0.048 0.000 1.186 80 Y CA -0.181 57.943 58.100 0.039 0.000 1.467 80 Y CB 0.774 39.253 38.460 0.032 0.000 1.262 80 Y HN 0.685 nan 8.280 nan 0.000 0.550 81 c N 0.860 119.602 118.600 0.237 0.000 2.391 81 c HA -0.274 4.296 4.570 0.000 0.000 0.276 81 c C 2.813 176.979 174.090 0.127 0.000 1.217 81 c CA 1.916 58.339 56.329 0.156 0.000 1.766 81 c CB -1.110 41.477 42.510 0.127 0.000 2.046 81 c HN 1.022 nan 8.230 nan 0.000 0.475 82 T N -0.528 114.100 114.554 0.124 0.000 2.929 82 T HA -0.166 4.184 4.350 0.000 0.000 0.271 82 T C 1.036 175.782 174.700 0.077 0.000 1.085 82 T CA 1.840 63.983 62.100 0.072 0.000 1.125 82 T CB -0.486 68.394 68.868 0.020 0.000 0.874 82 T HN 0.578 nan 8.240 nan 0.000 0.494 83 D N 0.009 120.479 120.400 0.117 0.000 2.348 83 D HA 0.105 4.745 4.640 0.000 0.000 0.216 83 D C 1.549 177.895 176.300 0.077 0.000 0.970 83 D CA 0.417 54.477 54.000 0.100 0.000 0.889 83 D CB -0.005 40.874 40.800 0.131 0.000 0.912 83 D HN 0.392 nan 8.370 nan 0.000 0.524 84 L N 0.202 121.473 121.223 0.080 0.000 2.599 84 L HA 0.089 4.429 4.340 0.000 0.000 0.230 84 L C 0.849 177.744 176.870 0.041 0.000 1.141 84 L CA 0.216 55.094 54.840 0.063 0.000 0.877 84 L CB 0.088 42.199 42.059 0.086 0.000 1.009 84 L HN 0.115 nan 8.230 nan 0.000 0.447 85 L N -0.765 120.483 121.223 0.041 0.000 2.791 85 L HA 0.167 4.507 4.340 0.000 0.000 0.239 85 L C 0.646 177.533 176.870 0.029 0.000 1.203 85 L CA -0.165 54.694 54.840 0.030 0.000 1.002 85 L CB -0.509 41.569 42.059 0.030 0.000 1.295 85 L HN 0.230 nan 8.230 nan 0.000 0.504 86 N N 0.617 119.336 118.700 0.032 0.000 2.513 86 N HA 0.030 4.771 4.740 0.000 0.000 0.274 86 N C 0.598 176.137 175.510 0.048 0.000 1.189 86 N CA -0.088 52.984 53.050 0.037 0.000 0.975 86 N CB 1.201 39.714 38.487 0.043 0.000 1.157 86 N HN 0.041 nan 8.380 nan 0.000 0.465 87 N N 0.661 119.389 118.700 0.047 0.000 2.149 87 N HA -0.137 4.603 4.740 0.000 0.000 0.188 87 N C -0.277 175.311 175.510 0.129 0.000 1.019 87 N CA 0.976 54.063 53.050 0.062 0.000 0.857 87 N CB -0.156 38.340 38.487 0.015 0.000 0.997 87 N HN 0.582 nan 8.380 nan 0.000 0.426 88 D N 0.115 120.580 120.400 0.109 0.000 2.351 88 D HA 0.056 4.697 4.640 0.000 0.000 0.251 88 D C 0.831 177.201 176.300 0.115 0.000 1.137 88 D CA -0.082 54.006 54.000 0.147 0.000 0.879 88 D CB 0.905 41.777 40.800 0.120 0.000 1.181 88 D HN 0.056 nan 8.370 nan 0.000 0.448 89 L N 3.973 125.270 121.223 0.125 0.000 2.599 89 L HA -0.025 4.316 4.340 0.000 0.000 0.230 89 L C 2.406 179.138 176.870 -0.230 0.000 1.141 89 L CA 0.071 54.855 54.840 -0.092 0.000 0.877 89 L CB -0.226 41.697 42.059 -0.228 0.000 1.009 89 L HN 0.472 nan 8.230 nan 0.000 0.447 90 K N -0.145 120.223 120.400 -0.053 0.000 2.063 90 K HA -0.220 4.100 4.320 0.000 0.000 0.208 90 K C 1.022 177.546 176.600 -0.126 0.000 1.048 90 K CA 1.838 58.058 56.287 -0.111 0.000 0.928 90 K CB -0.270 32.347 32.500 0.197 0.000 0.713 90 K HN 0.180 nan 8.250 nan 0.000 0.442 91 D N 0.856 121.231 120.400 -0.043 0.000 2.178 91 D HA -0.046 4.594 4.640 0.000 0.000 0.202 91 D C 1.923 178.214 176.300 -0.014 0.000 0.974 91 D CA 1.004 54.994 54.000 -0.016 0.000 0.841 91 D CB 0.003 40.816 40.800 0.023 0.000 0.953 91 D HN 0.251 nan 8.370 nan 0.000 0.478 92 S N 0.283 115.969 115.700 -0.023 0.000 2.387 92 S HA -0.020 4.450 4.470 0.000 0.000 0.226 92 S C 2.066 176.746 174.600 0.133 0.000 1.026 92 S CA 0.288 58.537 58.200 0.082 0.000 0.972 92 S CB 0.204 63.397 63.200 -0.012 0.000 0.814 92 S HN 0.237 nan 8.310 nan 0.000 0.477 93 I N 1.149 121.670 120.570 -0.081 0.000 2.233 93 I HA -0.080 4.090 4.170 0.000 0.000 0.243 93 I C 2.230 178.186 176.117 -0.267 0.000 1.093 93 I CA 1.025 62.179 61.300 -0.243 0.000 1.380 93 I CB -1.155 36.414 38.000 -0.719 0.000 1.067 93 I HN 0.157 nan 8.210 nan 0.000 0.413 94 V N 0.595 120.385 119.914 -0.208 0.000 2.332 94 V HA -0.334 3.787 4.120 0.000 0.000 0.248 94 V C 2.738 178.768 176.094 -0.107 0.000 1.055 94 V CA 1.959 64.167 62.300 -0.154 0.000 1.038 94 V CB -0.592 31.181 31.823 -0.082 0.000 0.651 94 V HN 0.603 nan 8.190 nan 0.000 0.450 95 c N -0.050 118.515 118.600 -0.058 0.000 2.467 95 c HA 0.109 4.679 4.570 0.000 0.000 0.279 95 c C 3.009 177.027 174.090 -0.120 0.000 1.347 95 c CA 0.520 56.825 56.329 -0.041 0.000 1.748 95 c CB -1.101 41.426 42.510 0.030 0.000 1.977 95 c HN 0.576 nan 8.230 nan 0.000 0.501 96 A N 0.219 122.992 122.820 -0.079 0.000 1.930 96 A HA -0.096 4.224 4.320 0.000 0.000 0.217 96 A C 2.187 179.737 177.584 -0.057 0.000 1.175 96 A CA 1.814 53.814 52.037 -0.061 0.000 0.627 96 A CB -0.630 18.182 19.000 -0.314 0.000 0.815 96 A HN 0.639 nan 8.150 nan 0.000 0.443 97 M N -1.052 118.457 119.600 -0.152 0.000 2.159 97 M HA -0.184 4.296 4.480 0.000 0.000 0.263 97 M C 2.108 178.426 176.300 0.030 0.000 1.063 97 M CA 1.720 56.966 55.300 -0.089 0.000 1.110 97 M CB -0.247 32.131 32.600 -0.370 0.000 1.374 97 M HN 0.255 nan 8.290 nan 0.000 0.411 98 K N 0.810 121.176 120.400 -0.057 0.000 1.985 98 K HA -0.062 4.258 4.320 0.000 0.000 0.210 98 K C 1.610 178.106 176.600 -0.173 0.000 1.047 98 K CA 1.492 57.749 56.287 -0.048 0.000 0.932 98 K CB -0.405 32.088 32.500 -0.012 0.000 0.716 98 K HN 0.224 nan 8.250 nan 0.000 0.439 99 I N 0.857 121.141 120.570 -0.477 0.000 2.151 99 I HA -0.309 3.861 4.170 0.000 0.000 0.243 99 I C 2.099 177.987 176.117 -0.383 0.000 1.080 99 I CA 1.500 62.302 61.300 -0.830 0.000 1.339 99 I CB -0.659 36.617 38.000 -1.206 0.000 1.039 99 I HN 0.066 nan 8.210 nan 0.000 0.409 100 V N -1.582 118.275 119.914 -0.095 0.000 3.026 100 V HA -0.229 3.891 4.120 0.000 0.000 0.265 100 V C 1.929 178.047 176.094 0.040 0.000 1.121 100 V CA 1.402 63.722 62.300 0.033 0.000 1.142 100 V CB -0.965 30.985 31.823 0.211 0.000 0.730 100 V HN 0.486 nan 8.190 nan 0.000 0.503 101 Q N 0.189 120.003 119.800 0.024 0.000 2.435 101 Q HA 0.066 4.407 4.340 0.000 0.000 0.207 101 Q C 0.833 176.832 176.000 -0.000 0.000 0.956 101 Q CA 0.345 56.160 55.803 0.020 0.000 0.917 101 Q CB 0.108 28.874 28.738 0.048 0.000 0.997 101 Q HN 0.714 nan 8.270 nan 0.000 0.497 102 E N 0.367 120.547 120.200 -0.033 0.000 2.391 102 E HA -0.012 4.339 4.350 0.000 0.000 0.255 102 E C -1.765 174.835 176.600 -0.000 0.000 1.187 102 E CA -1.430 54.959 56.400 -0.018 0.000 0.941 102 E CB 0.072 29.737 29.700 -0.059 0.000 1.010 102 E HN -0.041 nan 8.360 nan 0.000 0.458 103 P HA -0.041 nan 4.420 nan 0.000 0.222 103 P C 1.265 178.593 177.300 0.048 0.000 1.147 103 P CA 0.884 64.003 63.100 0.031 0.000 0.790 103 P CB 0.211 31.933 31.700 0.036 0.000 0.780 104 L N -2.342 118.921 121.223 0.067 0.000 2.313 104 L HA 0.072 4.412 4.340 0.000 0.000 0.214 104 L C 1.699 178.612 176.870 0.071 0.000 1.119 104 L CA 0.787 55.682 54.840 0.091 0.000 0.809 104 L CB -1.166 40.983 42.059 0.151 0.000 0.933 104 L HN 0.139 nan 8.230 nan 0.000 0.449 105 G N 0.255 109.080 108.800 0.041 0.000 2.550 105 G HA2 -0.381 3.579 3.960 0.000 0.000 0.277 105 G HA3 -0.381 3.579 3.960 0.000 0.000 0.277 105 G C 0.427 175.236 174.900 -0.151 0.000 1.190 105 G CA 0.170 45.292 45.100 0.036 0.000 0.971 105 G HN 0.047 nan 8.290 nan 0.000 0.559 106 L N 2.777 123.621 121.223 -0.633 0.000 2.362 106 L HA 0.189 4.529 4.340 0.000 0.000 0.219 106 L C 3.153 179.720 176.870 -0.505 0.000 1.134 106 L CA 2.396 56.593 54.840 -1.072 0.000 0.807 106 L CB -1.225 39.184 42.059 -2.749 0.000 0.927 106 L HN 0.910 nan 8.230 nan 0.000 0.447 107 G N -2.386 106.304 108.800 -0.183 0.000 2.586 107 G HA2 -0.334 3.626 3.960 0.000 0.000 0.215 107 G HA3 -0.334 3.626 3.960 0.000 0.000 0.215 107 G C 1.493 176.498 174.900 0.174 0.000 1.128 107 G CA 0.172 45.408 45.100 0.227 0.000 0.774 107 G HN 0.391 nan 8.290 nan 0.000 0.543 108 Y N 0.047 120.331 120.300 -0.026 0.000 2.333 108 Y HA 0.052 4.602 4.550 0.000 0.000 0.290 108 Y C 0.986 176.772 175.900 -0.189 0.000 1.144 108 Y CA -0.028 57.969 58.100 -0.171 0.000 1.228 108 Y CB 0.145 38.339 38.460 -0.444 0.000 0.985 108 Y HN 0.149 nan 8.280 nan 0.000 0.542 109 W N 1.863 123.147 121.300 -0.027 0.000 2.331 109 W HA 0.135 4.795 4.660 0.000 0.000 0.306 109 W C 1.358 177.851 176.519 -0.043 0.000 1.162 109 W CA -0.591 56.733 57.345 -0.035 0.000 1.232 109 W CB 0.914 30.385 29.460 0.018 0.000 1.235 109 W HN 0.164 nan 8.180 nan 0.000 0.479 110 E N 2.990 123.226 120.200 0.059 0.000 2.085 110 E HA -0.206 4.144 4.350 0.000 0.000 0.194 110 E C 2.129 178.672 176.600 -0.096 0.000 0.994 110 E CA 1.856 58.168 56.400 -0.148 0.000 0.801 110 E CB 0.198 29.839 29.700 -0.097 0.000 0.743 110 E HN 0.535 nan 8.360 nan 0.000 0.453 111 A N 0.377 123.296 122.820 0.165 0.000 1.940 111 A HA -0.214 4.106 4.320 0.000 0.000 0.219 111 A C 1.854 179.553 177.584 0.192 0.000 1.176 111 A CA 1.538 53.730 52.037 0.259 0.000 0.631 111 A CB -1.107 18.101 19.000 0.347 0.000 0.814 111 A HN 0.685 nan 8.150 nan 0.000 0.446 112 W N 0.269 121.576 121.300 0.012 0.000 2.453 112 W HA -0.034 4.626 4.660 0.001 0.000 0.289 112 W C 2.399 178.853 176.519 -0.108 0.000 1.215 112 W CA 1.389 58.693 57.345 -0.069 0.000 1.297 112 W CB -0.018 29.366 29.460 -0.126 0.000 1.113 112 W HN 0.206 nan 8.180 nan 0.000 0.551 113 R N -1.019 119.495 120.500 0.023 0.000 2.081 113 R HA -0.160 4.181 4.340 0.000 0.000 0.235 113 R C 1.734 177.859 176.300 -0.291 0.000 1.131 113 R CA 1.925 57.916 56.100 -0.182 0.000 0.960 113 R CB -0.945 29.219 30.300 -0.226 0.000 0.856 113 R HN 0.410 nan 8.270 nan 0.000 0.436 114 H N -2.124 116.770 119.070 -0.293 0.000 2.548 114 H HA 0.046 4.602 4.556 0.000 0.000 0.268 114 H C 0.665 175.536 175.328 -0.762 0.000 0.975 114 H CA 0.621 56.363 56.048 -0.510 0.000 1.195 114 H CB 0.362 29.783 29.762 -0.567 0.000 1.397 114 H HN 0.398 nan 8.280 nan 0.000 0.572 115 H N -3.334 115.554 119.070 -0.303 0.000 3.680 115 H HA 0.209 4.765 4.556 0.000 0.000 0.260 115 H C 0.850 175.883 175.328 -0.492 0.000 1.183 115 H CA 0.021 55.743 56.048 -0.543 0.000 1.159 115 H CB 0.918 29.938 29.762 -1.236 0.000 1.567 115 H HN 0.201 nan 8.280 nan 0.000 0.648 116 c N -0.500 117.807 118.600 -0.490 0.000 3.484 116 c HA 0.137 4.707 4.570 0.000 0.000 0.543 116 c C 0.836 174.450 174.090 -0.793 0.000 1.395 116 c CA -0.107 55.870 56.329 -0.587 0.000 2.412 116 c CB 0.318 42.315 42.510 -0.856 0.000 3.532 116 c HN 0.453 nan 8.230 nan 0.000 0.584 117 Q N 0.805 119.944 119.800 -1.102 0.000 2.354 117 Q HA 0.412 4.752 4.340 0.000 0.000 0.244 117 Q C 1.014 176.783 176.000 -0.386 0.000 0.969 117 Q CA 1.124 56.376 55.803 -0.919 0.000 0.885 117 Q CB 0.594 28.782 28.738 -0.917 0.000 1.241 117 Q HN 0.672 nan 8.270 nan 0.000 0.461 118 G N 2.465 111.138 108.800 -0.212 0.000 2.160 118 G HA2 -0.286 3.674 3.960 0.000 0.000 0.251 118 G HA3 -0.286 3.674 3.960 0.000 0.000 0.251 118 G C -0.276 174.578 174.900 -0.076 0.000 1.008 118 G CA 0.653 45.690 45.100 -0.105 0.000 0.724 118 G HN 0.588 nan 8.290 nan 0.000 0.514 119 R N -0.968 119.490 120.500 -0.071 0.000 2.836 119 R HA 0.528 4.868 4.340 0.000 0.000 0.269 119 R C -1.244 175.069 176.300 0.022 0.000 1.010 119 R CA -0.967 55.120 56.100 -0.022 0.000 0.930 119 R CB 1.036 31.326 30.300 -0.018 0.000 1.218 119 R HN 0.127 nan 8.270 nan 0.000 0.473 120 D N 0.858 121.283 120.400 0.041 0.000 2.312 120 D HA 0.156 4.796 4.640 0.000 0.000 0.252 120 D C -0.123 176.249 176.300 0.119 0.000 1.150 120 D CA -0.066 53.974 54.000 0.066 0.000 0.870 120 D CB 0.978 41.804 40.800 0.042 0.000 1.153 120 D HN 0.183 nan 8.370 nan 0.000 0.457 121 L N 2.800 124.125 121.223 0.170 0.000 2.858 121 L HA 0.107 4.447 4.340 0.000 0.000 0.251 121 L C 2.078 179.131 176.870 0.306 0.000 1.149 121 L CA 0.329 55.360 54.840 0.317 0.000 0.955 121 L CB -0.410 41.832 42.059 0.304 0.000 1.289 121 L HN 0.546 nan 8.230 nan 0.000 0.542 122 S N -1.850 113.958 115.700 0.179 0.000 2.419 122 S HA -0.172 4.299 4.470 0.000 0.000 0.233 122 S C 1.578 176.247 174.600 0.115 0.000 1.016 122 S CA 0.992 59.281 58.200 0.149 0.000 0.974 122 S CB -0.268 62.991 63.200 0.098 0.000 0.786 122 S HN 0.359 nan 8.310 nan 0.000 0.492 123 D N 1.074 121.503 120.400 0.048 0.000 2.172 123 D HA -0.140 4.500 4.640 0.000 0.000 0.196 123 D C 1.079 177.346 176.300 -0.055 0.000 0.999 123 D CA 1.162 55.120 54.000 -0.070 0.000 0.856 123 D CB -0.364 40.308 40.800 -0.214 0.000 0.934 123 D HN 0.688 nan 8.370 nan 0.000 0.453 124 W N 0.302 121.635 121.300 0.054 0.000 2.595 124 W HA -0.060 4.600 4.660 0.001 0.000 0.257 124 W C 2.026 178.593 176.519 0.079 0.000 1.267 124 W CA 0.432 57.819 57.345 0.070 0.000 1.300 124 W CB 0.250 29.774 29.460 0.108 0.000 1.120 124 W HN -0.085 nan 8.180 nan 0.000 0.618 125 V N -4.439 115.634 119.914 0.266 0.000 3.556 125 V HA 0.167 4.288 4.120 0.000 0.000 0.287 125 V C 0.225 176.381 176.094 0.104 0.000 1.422 125 V CA -0.244 62.164 62.300 0.180 0.000 1.038 125 V CB -0.387 31.540 31.823 0.174 0.000 0.850 125 V HN -0.260 nan 8.190 nan 0.000 0.437 126 D N 2.976 123.421 120.400 0.074 0.000 2.533 126 D HA 0.342 4.982 4.640 0.000 0.000 0.236 126 D C 1.369 177.684 176.300 0.024 0.000 1.137 126 D CA 2.133 56.154 54.000 0.035 0.000 0.867 126 D CB 0.855 41.657 40.800 0.005 0.000 1.170 126 D HN 0.752 nan 8.370 nan 0.000 0.474 127 G N 2.204 111.016 108.800 0.020 0.000 2.314 127 G HA2 -0.307 3.653 3.960 0.000 0.000 0.292 127 G HA3 -0.307 3.653 3.960 0.000 0.000 0.292 127 G C 1.042 175.952 174.900 0.016 0.000 1.059 127 G CA 0.131 45.239 45.100 0.013 0.000 0.982 127 G HN 0.615 nan 8.290 nan 0.000 0.505 128 c N -0.762 117.850 118.600 0.020 0.000 2.587 128 c HA 0.226 4.796 4.570 0.000 0.000 0.287 128 c C 1.719 175.808 174.090 -0.002 0.000 1.374 128 c CA 0.504 56.843 56.329 0.016 0.000 1.770 128 c CB -0.412 42.114 42.510 0.026 0.000 2.137 128 c HN 0.682 nan 8.230 nan 0.000 0.550 129 D N 0.000 120.392 120.400 -0.013 0.000 6.856 129 D HA 0.000 4.640 4.640 0.000 0.000 0.175 129 D CA 0.000 53.982 54.000 -0.030 0.000 0.868 129 D CB 0.000 40.778 40.800 -0.037 0.000 0.688 129 D HN 0.000 nan 8.370 nan 0.000 0.683