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 1w01_1_A DATA FIRST_RESID 3 DATA SEQUENCE LPTAQEVQGL MARYIELVDV GDIEAIVQMY ADDATVEDPF GQPPIHGREQ DATA SEQUENCE IAAFFRQGLG GGKVRACLTG PVRASHNGCG AMPFRVEMVW NGQPCALDVI DATA SEQUENCE LVMRFDEHGR IQTMQAYWSE VNLSV 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 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.853 176.870 -0.028 0.000 1.165 3 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 3 L CB 0.000 42.059 42.059 0.001 0.000 0.961 4 P HA 0.179 nan 4.420 nan 0.000 0.264 4 P C 0.122 177.370 177.300 -0.087 0.000 1.183 4 P CA 0.401 63.431 63.100 -0.117 0.000 0.763 4 P CB 0.518 32.059 31.700 -0.264 0.000 0.807 5 T N -0.733 113.778 114.554 -0.072 0.000 2.754 5 T HA 0.392 4.739 4.350 -0.005 0.000 0.286 5 T C 1.409 176.068 174.700 -0.069 0.000 0.997 5 T CA -0.156 61.928 62.100 -0.026 0.000 0.982 5 T CB 0.639 69.502 68.868 -0.008 0.000 1.027 5 T HN 0.307 nan 8.240 nan 0.000 0.529 6 A N 0.389 123.179 122.820 -0.051 0.000 1.908 6 A HA -0.148 4.169 4.320 -0.005 0.000 0.218 6 A C 2.478 179.998 177.584 -0.107 0.000 1.181 6 A CA 1.841 53.801 52.037 -0.129 0.000 0.627 6 A CB -1.131 17.745 19.000 -0.206 0.000 0.818 6 A HN 0.929 nan 8.150 nan 0.000 0.445 7 Q N -0.755 119.003 119.800 -0.070 0.000 2.119 7 Q HA -0.179 4.158 4.340 -0.005 0.000 0.201 7 Q C 1.917 177.862 176.000 -0.093 0.000 0.972 7 Q CA 1.487 57.250 55.803 -0.066 0.000 0.847 7 Q CB -0.184 28.529 28.738 -0.040 0.000 0.903 7 Q HN 0.780 nan 8.270 nan 0.000 0.433 8 E N 0.110 120.242 120.200 -0.114 0.000 2.150 8 E HA -0.125 4.222 4.350 -0.005 0.000 0.193 8 E C 2.069 178.519 176.600 -0.249 0.000 0.985 8 E CA 0.874 57.181 56.400 -0.155 0.000 0.814 8 E CB 0.142 29.751 29.700 -0.151 0.000 0.752 8 E HN 0.096 nan 8.360 nan 0.000 0.466 9 V N 1.279 121.022 119.914 -0.284 0.000 2.307 9 V HA -0.286 3.830 4.120 -0.005 0.000 0.245 9 V C 2.282 178.239 176.094 -0.229 0.000 1.045 9 V CA 1.763 63.825 62.300 -0.395 0.000 1.024 9 V CB -0.440 31.216 31.823 -0.278 0.000 0.651 9 V HN 0.263 nan 8.190 nan 0.000 0.449 10 Q N -0.240 119.477 119.800 -0.138 0.000 2.135 10 Q HA -0.180 4.157 4.340 -0.005 0.000 0.204 10 Q C 2.317 178.276 176.000 -0.068 0.000 0.981 10 Q CA 1.790 57.547 55.803 -0.078 0.000 0.856 10 Q CB -0.494 28.209 28.738 -0.059 0.000 0.902 10 Q HN 0.745 nan 8.270 nan 0.000 0.425 11 G N 0.534 109.281 108.800 -0.090 0.000 2.414 11 G HA2 -0.206 3.751 3.960 -0.005 0.000 0.215 11 G HA3 -0.206 3.751 3.960 -0.005 0.000 0.215 11 G C 1.377 176.240 174.900 -0.062 0.000 1.188 11 G CA 0.401 45.460 45.100 -0.068 0.000 0.783 11 G HN 0.179 nan 8.290 nan 0.000 0.537 12 L N -0.131 121.021 121.223 -0.120 0.000 2.042 12 L HA -0.096 4.241 4.340 -0.005 0.000 0.210 12 L C 3.102 180.005 176.870 0.054 0.000 1.076 12 L CA 1.247 56.043 54.840 -0.073 0.000 0.749 12 L CB -0.299 41.592 42.059 -0.280 0.000 0.893 12 L HN 0.228 nan 8.230 nan 0.000 0.432 13 M N -1.114 118.510 119.600 0.039 0.000 2.200 13 M HA -0.141 4.336 4.480 -0.005 0.000 0.265 13 M C 2.518 178.869 176.300 0.084 0.000 1.066 13 M CA 1.616 56.975 55.300 0.098 0.000 1.127 13 M CB -0.441 32.205 32.600 0.075 0.000 1.379 13 M HN 0.317 nan 8.290 nan 0.000 0.420 14 A N 0.450 123.292 122.820 0.036 0.000 1.902 14 A HA -0.202 4.114 4.320 -0.005 0.000 0.217 14 A C 2.184 179.782 177.584 0.024 0.000 1.181 14 A CA 1.813 53.864 52.037 0.023 0.000 0.623 14 A CB -0.784 18.219 19.000 0.005 0.000 0.818 14 A HN 0.461 nan 8.150 nan 0.000 0.443 15 R N -2.016 118.501 120.500 0.028 0.000 2.105 15 R HA -0.207 4.130 4.340 -0.005 0.000 0.239 15 R C 2.012 178.321 176.300 0.015 0.000 1.135 15 R CA 1.905 58.013 56.100 0.014 0.000 0.967 15 R CB -0.485 29.824 30.300 0.016 0.000 0.861 15 R HN 0.632 nan 8.270 nan 0.000 0.442 16 Y N 0.802 121.064 120.300 -0.064 0.000 2.128 16 Y HA -0.242 4.305 4.550 -0.004 0.000 0.284 16 Y C 1.926 177.746 175.900 -0.133 0.000 1.154 16 Y CA 1.785 59.829 58.100 -0.093 0.000 1.149 16 Y CB -0.192 38.216 38.460 -0.087 0.000 0.976 16 Y HN 0.026 nan 8.280 nan 0.000 0.505 17 I N 0.506 121.052 120.570 -0.040 0.000 2.361 17 I HA -0.215 3.952 4.170 -0.005 0.000 0.251 17 I C 2.212 178.234 176.117 -0.157 0.000 1.133 17 I CA 1.373 62.572 61.300 -0.167 0.000 1.413 17 I CB -0.627 37.295 38.000 -0.131 0.000 1.073 17 I HN 0.193 nan 8.210 nan 0.000 0.424 18 E N 0.218 120.352 120.200 -0.109 0.000 2.077 18 E HA -0.140 4.207 4.350 -0.005 0.000 0.193 18 E C 2.254 178.775 176.600 -0.132 0.000 0.989 18 E CA 1.205 57.550 56.400 -0.091 0.000 0.800 18 E CB -0.303 29.362 29.700 -0.059 0.000 0.746 18 E HN 0.395 nan 8.360 nan 0.000 0.452 19 L N -0.647 120.460 121.223 -0.193 0.000 2.083 19 L HA -0.150 4.187 4.340 -0.005 0.000 0.209 19 L C 2.297 179.007 176.870 -0.266 0.000 1.083 19 L CA 0.671 55.373 54.840 -0.231 0.000 0.752 19 L CB -0.393 41.492 42.059 -0.290 0.000 0.899 19 L HN 0.068 nan 8.230 nan 0.000 0.433 20 V N 0.043 119.751 119.914 -0.343 0.000 2.307 20 V HA -0.303 3.814 4.120 -0.005 0.000 0.245 20 V C 2.197 178.212 176.094 -0.131 0.000 1.045 20 V CA 2.133 64.277 62.300 -0.260 0.000 1.024 20 V CB -0.427 31.235 31.823 -0.269 0.000 0.651 20 V HN 0.480 nan 8.190 nan 0.000 0.449 21 D N -0.296 120.037 120.400 -0.111 0.000 2.123 21 D HA -0.174 4.462 4.640 -0.005 0.000 0.196 21 D C 2.001 178.267 176.300 -0.055 0.000 0.992 21 D CA 1.576 55.541 54.000 -0.059 0.000 0.833 21 D CB -0.072 40.701 40.800 -0.045 0.000 0.954 21 D HN 0.220 nan 8.370 nan 0.000 0.455 22 V N -0.743 119.128 119.914 -0.071 0.000 2.951 22 V HA 0.214 4.331 4.120 -0.005 0.000 0.255 22 V C 1.344 177.402 176.094 -0.060 0.000 1.088 22 V CA 1.301 63.566 62.300 -0.058 0.000 1.109 22 V CB -0.407 31.381 31.823 -0.059 0.000 0.724 22 V HN 0.535 nan 8.190 nan 0.000 0.471 23 G N 1.099 109.851 108.800 -0.080 0.000 2.182 23 G HA2 -0.228 3.729 3.960 -0.005 0.000 0.248 23 G HA3 -0.228 3.729 3.960 -0.005 0.000 0.248 23 G C 0.029 174.883 174.900 -0.076 0.000 1.042 23 G CA 0.410 45.467 45.100 -0.072 0.000 0.775 23 G HN 0.578 nan 8.290 nan 0.000 0.501 24 D N 0.295 120.635 120.400 -0.100 0.000 2.483 24 D HA 0.345 4.981 4.640 -0.005 0.000 0.220 24 D C 1.881 178.112 176.300 -0.114 0.000 1.173 24 D CA -0.515 53.432 54.000 -0.088 0.000 0.964 24 D CB -0.159 40.591 40.800 -0.083 0.000 1.046 24 D HN 0.339 nan 8.370 nan 0.000 0.517 25 I N 2.009 122.527 120.570 -0.086 0.000 2.208 25 I HA -0.278 3.889 4.170 -0.005 0.000 0.245 25 I C 2.114 178.184 176.117 -0.077 0.000 1.097 25 I CA 1.071 62.318 61.300 -0.089 0.000 1.363 25 I CB 0.044 38.037 38.000 -0.012 0.000 1.051 25 I HN 0.375 nan 8.210 nan 0.000 0.413 26 E N 0.751 120.926 120.200 -0.041 0.000 2.106 26 E HA -0.184 4.163 4.350 -0.005 0.000 0.192 26 E C 2.310 178.895 176.600 -0.025 0.000 0.984 26 E CA 1.198 57.587 56.400 -0.019 0.000 0.806 26 E CB -0.153 29.543 29.700 -0.008 0.000 0.750 26 E HN 0.536 nan 8.360 nan 0.000 0.458 27 A N 1.023 123.815 122.820 -0.048 0.000 1.968 27 A HA -0.092 4.225 4.320 -0.005 0.000 0.217 27 A C 2.111 179.662 177.584 -0.054 0.000 1.169 27 A CA 0.650 52.662 52.037 -0.043 0.000 0.638 27 A CB -0.363 18.604 19.000 -0.055 0.000 0.812 27 A HN 0.106 nan 8.150 nan 0.000 0.446 28 I N -0.432 120.064 120.570 -0.125 0.000 2.179 28 I HA -0.203 3.964 4.170 -0.005 0.000 0.242 28 I C 2.288 178.426 176.117 0.035 0.000 1.088 28 I CA 1.133 62.328 61.300 -0.176 0.000 1.357 28 I CB -0.304 37.403 38.000 -0.487 0.000 1.051 28 I HN 0.136 nan 8.210 nan 0.000 0.409 29 V N 0.316 120.240 119.914 0.017 0.000 2.490 29 V HA -0.258 3.858 4.120 -0.005 0.000 0.250 29 V C 2.363 178.565 176.094 0.181 0.000 1.061 29 V CA 1.498 63.879 62.300 0.135 0.000 1.064 29 V CB -0.642 31.225 31.823 0.073 0.000 0.670 29 V HN 0.462 nan 8.190 nan 0.000 0.461 30 Q N -1.078 118.784 119.800 0.103 0.000 2.369 30 Q HA 0.047 4.384 4.340 -0.005 0.000 0.206 30 Q C 2.063 178.119 176.000 0.095 0.000 0.963 30 Q CA 1.017 56.872 55.803 0.086 0.000 0.894 30 Q CB -0.172 28.594 28.738 0.046 0.000 0.965 30 Q HN 0.598 nan 8.270 nan 0.000 0.475 31 M N -0.895 118.767 119.600 0.103 0.000 2.419 31 M HA -0.061 4.416 4.480 -0.005 0.000 0.264 31 M C -0.073 176.206 176.300 -0.036 0.000 1.082 31 M CA 0.522 55.848 55.300 0.044 0.000 1.119 31 M CB 0.106 32.730 32.600 0.040 0.000 1.398 31 M HN -0.006 nan 8.290 nan 0.000 0.453 32 Y N 0.314 120.639 120.300 0.042 0.000 2.304 32 Y HA 0.383 4.930 4.550 -0.004 0.000 0.327 32 Y C 0.724 176.628 175.900 0.006 0.000 1.209 32 Y CA -1.063 57.043 58.100 0.009 0.000 1.299 32 Y CB 0.472 38.952 38.460 0.033 0.000 1.249 32 Y HN 0.044 nan 8.280 nan 0.000 0.519 33 A N 1.902 124.805 122.820 0.139 0.000 2.366 33 A HA 0.045 4.362 4.320 -0.005 0.000 0.249 33 A C 1.340 178.977 177.584 0.089 0.000 1.084 33 A CA -0.003 52.082 52.037 0.080 0.000 0.794 33 A CB -0.001 19.028 19.000 0.048 0.000 1.034 33 A HN 0.921 nan 8.150 nan 0.000 0.491 34 D N 0.609 121.041 120.400 0.054 0.000 2.221 34 D HA -0.208 4.428 4.640 -0.005 0.000 0.204 34 D C 0.063 176.398 176.300 0.057 0.000 0.982 34 D CA 1.602 55.633 54.000 0.052 0.000 0.857 34 D CB -0.131 40.688 40.800 0.033 0.000 0.934 34 D HN 0.628 nan 8.370 nan 0.000 0.475 35 D N 0.136 120.567 120.400 0.052 0.000 2.593 35 D HA 0.337 4.974 4.640 -0.005 0.000 0.241 35 D C 0.369 176.610 176.300 -0.098 0.000 1.257 35 D CA -0.619 53.416 54.000 0.058 0.000 0.828 35 D CB -0.097 40.783 40.800 0.134 0.000 1.049 35 D HN 0.256 nan 8.370 nan 0.000 0.490 36 A N 0.153 122.934 122.820 -0.064 0.000 2.429 36 A HA 0.476 4.793 4.320 -0.005 0.000 0.242 36 A C 0.407 177.826 177.584 -0.275 0.000 1.088 36 A CA 0.150 52.143 52.037 -0.073 0.000 0.784 36 A CB 0.231 19.340 19.000 0.182 0.000 1.038 36 A HN 0.191 nan 8.150 nan 0.000 0.501 37 T N 0.262 114.697 114.554 -0.199 0.000 2.863 37 T HA 0.558 4.904 4.350 -0.005 0.000 0.285 37 T C -0.893 173.755 174.700 -0.087 0.000 1.009 37 T CA -0.310 61.652 62.100 -0.230 0.000 0.989 37 T CB 1.425 70.185 68.868 -0.181 0.000 1.004 37 T HN 0.508 nan 8.240 nan 0.000 0.455 38 V N 3.026 122.865 119.914 -0.125 0.000 2.577 38 V HA 0.430 4.547 4.120 -0.005 0.000 0.303 38 V C -0.628 175.386 176.094 -0.133 0.000 1.042 38 V CA -0.772 61.466 62.300 -0.104 0.000 0.872 38 V CB 1.942 33.633 31.823 -0.220 0.000 0.998 38 V HN 0.895 nan 8.190 nan 0.000 0.423 39 E N 3.318 123.488 120.200 -0.050 0.000 2.255 39 E HA 0.443 4.790 4.350 -0.005 0.000 0.245 39 E C -1.445 175.151 176.600 -0.006 0.000 0.909 39 E CA -0.397 55.976 56.400 -0.045 0.000 0.747 39 E CB 1.592 31.333 29.700 0.068 0.000 1.215 39 E HN 0.581 nan 8.360 nan 0.000 0.424 40 D N 3.910 124.271 120.400 -0.065 0.000 2.386 40 D HA 0.243 4.880 4.640 -0.005 0.000 0.247 40 D C -2.660 173.719 176.300 0.132 0.000 1.336 40 D CA -2.095 51.976 54.000 0.117 0.000 0.976 40 D CB 1.495 42.410 40.800 0.192 0.000 1.257 40 D HN 0.085 nan 8.370 nan 0.000 0.570 41 P HA 0.278 nan 4.420 nan 0.000 0.277 41 P C -0.270 176.904 177.300 -0.211 0.000 1.240 41 P CA -0.622 62.350 63.100 -0.213 0.000 0.798 41 P CB 0.376 31.541 31.700 -0.892 0.000 0.979 42 F N 1.647 121.368 119.950 -0.381 0.000 2.578 42 F HA 0.346 4.869 4.527 -0.006 0.000 0.376 42 F C 1.458 177.062 175.800 -0.327 0.000 1.085 42 F CA 1.984 59.738 58.000 -0.410 0.000 1.260 42 F CB -0.183 38.352 39.000 -0.776 0.000 1.095 42 F HN 0.687 nan 8.300 nan 0.000 0.573 43 G N 4.038 112.266 108.800 -0.953 0.000 2.380 43 G HA2 -0.162 3.795 3.960 -0.005 0.000 0.197 43 G HA3 -0.162 3.795 3.960 -0.005 0.000 0.197 43 G C 0.048 174.693 174.900 -0.426 0.000 1.001 43 G CA -0.161 44.525 45.100 -0.690 0.000 0.668 43 G HN 0.657 nan 8.290 nan 0.000 0.483 44 Q N 1.349 120.942 119.800 -0.345 0.000 2.204 44 Q HA 0.499 4.836 4.340 -0.005 0.000 0.254 44 Q C -2.333 173.543 176.000 -0.206 0.000 0.981 44 Q CA -1.813 53.850 55.803 -0.233 0.000 0.897 44 Q CB 1.744 30.372 28.738 -0.185 0.000 1.273 44 Q HN 0.246 nan 8.270 nan 0.000 0.464 45 P HA 0.032 nan 4.420 nan 0.000 0.264 45 P C -2.449 174.778 177.300 -0.120 0.000 1.193 45 P CA -0.690 62.337 63.100 -0.120 0.000 0.763 45 P CB -0.149 31.497 31.700 -0.090 0.000 0.810 46 P HA 0.210 nan 4.420 nan 0.000 0.269 46 P C -0.076 177.172 177.300 -0.087 0.000 1.215 46 P CA 0.067 63.113 63.100 -0.090 0.000 0.780 46 P CB 0.888 32.567 31.700 -0.035 0.000 0.898 47 I N 1.744 122.227 120.570 -0.145 0.000 2.428 47 I HA 0.275 4.442 4.170 -0.005 0.000 0.296 47 I C 0.558 176.634 176.117 -0.069 0.000 0.985 47 I CA -0.530 60.690 61.300 -0.134 0.000 1.260 47 I CB 0.713 38.548 38.000 -0.276 0.000 1.389 47 I HN 0.465 nan 8.210 nan 0.000 0.484 48 H N 3.366 122.389 119.070 -0.078 0.000 2.529 48 H HA 0.631 5.183 4.556 -0.006 0.000 0.348 48 H C -0.078 175.230 175.328 -0.033 0.000 1.079 48 H CA 0.312 56.332 56.048 -0.048 0.000 1.198 48 H CB 1.681 31.423 29.762 -0.032 0.000 1.521 48 H HN 0.856 nan 8.280 nan 0.000 0.514 49 G N 2.786 111.602 108.800 0.028 0.000 2.705 49 G HA2 -0.220 3.737 3.960 -0.005 0.000 0.686 49 G HA3 -0.220 3.737 3.960 -0.005 0.000 0.686 49 G C 0.482 175.393 174.900 0.019 0.000 1.285 49 G CA -0.165 44.980 45.100 0.075 0.000 0.800 49 G HN 0.764 nan 8.290 nan 0.000 0.611 50 R N 0.319 120.839 120.500 0.033 0.000 2.105 50 R HA -0.122 4.214 4.340 -0.005 0.000 0.239 50 R C 2.506 178.832 176.300 0.045 0.000 1.135 50 R CA 1.940 58.061 56.100 0.035 0.000 0.967 50 R CB -0.166 30.167 30.300 0.055 0.000 0.861 50 R HN 0.799 nan 8.270 nan 0.000 0.442 51 E N 0.945 121.173 120.200 0.046 0.000 2.058 51 E HA -0.255 4.092 4.350 -0.005 0.000 0.194 51 E C 1.905 178.537 176.600 0.053 0.000 0.997 51 E CA 1.412 57.840 56.400 0.048 0.000 0.801 51 E CB 0.102 29.826 29.700 0.040 0.000 0.746 51 E HN 0.397 nan 8.360 nan 0.000 0.450 52 Q N -0.015 119.812 119.800 0.045 0.000 2.119 52 Q HA -0.123 4.214 4.340 -0.005 0.000 0.201 52 Q C 2.435 178.470 176.000 0.058 0.000 0.972 52 Q CA 1.251 57.080 55.803 0.043 0.000 0.847 52 Q CB -0.040 28.712 28.738 0.023 0.000 0.903 52 Q HN 0.455 nan 8.270 nan 0.000 0.433 53 I N 0.784 121.374 120.570 0.034 0.000 2.252 53 I HA -0.246 3.921 4.170 -0.005 0.000 0.245 53 I C 2.461 178.729 176.117 0.252 0.000 1.102 53 I CA 0.885 62.226 61.300 0.069 0.000 1.385 53 I CB -0.406 37.536 38.000 -0.097 0.000 1.064 53 I HN 0.122 nan 8.210 nan 0.000 0.414 54 A N 0.853 123.779 122.820 0.177 0.000 1.902 54 A HA -0.172 4.144 4.320 -0.005 0.000 0.217 54 A C 2.550 180.233 177.584 0.165 0.000 1.181 54 A CA 1.887 54.035 52.037 0.185 0.000 0.623 54 A CB -0.824 18.239 19.000 0.105 0.000 0.818 54 A HN 0.428 nan 8.150 nan 0.000 0.443 55 A N -1.243 121.651 122.820 0.123 0.000 1.933 55 A HA -0.037 4.280 4.320 -0.005 0.000 0.218 55 A C 2.035 179.675 177.584 0.094 0.000 1.175 55 A CA 1.624 53.715 52.037 0.091 0.000 0.628 55 A CB -0.694 18.351 19.000 0.075 0.000 0.814 55 A HN 0.722 nan 8.150 nan 0.000 0.444 56 F N -0.455 119.464 119.950 -0.051 0.000 2.134 56 F HA -0.101 4.428 4.527 0.005 0.000 0.299 56 F C 1.824 177.498 175.800 -0.210 0.000 1.097 56 F CA 1.508 59.410 58.000 -0.163 0.000 1.264 56 F CB -0.422 38.409 39.000 -0.281 0.000 1.001 56 F HN 0.208 nan 8.300 nan 0.000 0.479 57 F N 0.457 120.337 119.950 -0.117 0.000 2.206 57 F HA -0.015 4.506 4.527 -0.009 0.000 0.298 57 F C 2.456 178.157 175.800 -0.166 0.000 1.090 57 F CA 1.085 58.959 58.000 -0.209 0.000 1.323 57 F CB -0.442 38.532 39.000 -0.044 0.000 1.028 57 F HN -0.210 nan 8.300 nan 0.000 0.492 58 R N -0.131 120.412 120.500 0.070 0.000 2.152 58 R HA -0.195 4.142 4.340 -0.005 0.000 0.232 58 R C 2.108 178.387 176.300 -0.034 0.000 1.117 58 R CA 1.350 57.465 56.100 0.025 0.000 0.981 58 R CB -0.395 29.925 30.300 0.033 0.000 0.870 58 R HN 0.406 nan 8.270 nan 0.000 0.451 59 Q N -0.247 119.498 119.800 -0.091 0.000 2.123 59 Q HA -0.057 4.279 4.340 -0.005 0.000 0.196 59 Q C 1.990 177.893 176.000 -0.161 0.000 0.958 59 Q CA 1.425 57.161 55.803 -0.111 0.000 0.841 59 Q CB 0.027 28.700 28.738 -0.108 0.000 0.915 59 Q HN 0.381 nan 8.270 nan 0.000 0.455 60 G N 0.637 109.257 108.800 -0.300 0.000 2.396 60 G HA2 -0.094 3.863 3.960 -0.005 0.000 0.214 60 G HA3 -0.094 3.863 3.960 -0.005 0.000 0.214 60 G C 1.117 175.931 174.900 -0.144 0.000 1.166 60 G CA 0.231 45.154 45.100 -0.296 0.000 0.793 60 G HN 0.300 nan 8.290 nan 0.000 0.533 61 L N 1.482 122.658 121.223 -0.077 0.000 2.653 61 L HA 0.298 4.635 4.340 -0.005 0.000 0.231 61 L C 1.339 178.197 176.870 -0.019 0.000 1.153 61 L CA -0.515 54.316 54.840 -0.015 0.000 0.933 61 L CB 0.343 42.430 42.059 0.047 0.000 1.175 61 L HN 0.162 nan 8.230 nan 0.000 0.473 62 G N -0.657 108.122 108.800 -0.034 0.000 2.351 62 G HA2 0.373 4.330 3.960 -0.005 0.000 0.287 62 G HA3 0.373 4.330 3.960 -0.005 0.000 0.287 62 G C 1.145 176.031 174.900 -0.023 0.000 1.159 62 G CA 0.309 45.395 45.100 -0.024 0.000 0.929 62 G HN 0.356 nan 8.290 nan 0.000 0.435 63 G N 1.528 110.317 108.800 -0.017 0.000 2.219 63 G HA2 -0.256 3.701 3.960 -0.005 0.000 0.271 63 G HA3 -0.256 3.701 3.960 -0.005 0.000 0.271 63 G C 1.440 176.330 174.900 -0.017 0.000 0.991 63 G CA 1.028 46.119 45.100 -0.015 0.000 0.685 63 G HN 1.412 nan 8.290 nan 0.000 0.531 64 G N -0.278 108.510 108.800 -0.021 0.000 2.403 64 G HA2 0.424 4.381 3.960 -0.005 0.000 0.216 64 G HA3 0.424 4.381 3.960 -0.005 0.000 0.216 64 G C 1.062 175.951 174.900 -0.018 0.000 1.154 64 G CA 1.753 46.839 45.100 -0.022 0.000 0.784 64 G HN 2.074 nan 8.290 nan 0.000 0.538 65 K N -1.230 119.160 120.400 -0.017 0.000 5.422 65 K HA 0.090 4.406 4.320 -0.005 0.000 0.441 65 K C -0.308 176.284 176.600 -0.013 0.000 1.132 65 K CA 0.684 56.962 56.287 -0.014 0.000 1.304 65 K CB -2.401 30.092 32.500 -0.012 0.000 1.710 65 K HN 0.929 nan 8.250 nan 0.000 0.405 66 V N 2.481 122.387 119.914 -0.012 0.000 2.815 66 V HA 0.767 4.884 4.120 -0.005 0.000 0.314 66 V C 0.609 176.702 176.094 -0.002 0.000 1.064 66 V CA -1.223 61.073 62.300 -0.007 0.000 0.952 66 V CB 2.010 33.831 31.823 -0.004 0.000 1.020 66 V HN 0.741 nan 8.190 nan 0.000 0.439 67 R N 1.680 122.185 120.500 0.007 0.000 2.589 67 R HA 0.863 5.200 4.340 -0.005 0.000 0.293 67 R C -0.798 175.526 176.300 0.039 0.000 0.963 67 R CA -0.545 55.563 56.100 0.014 0.000 0.905 67 R CB 2.140 32.447 30.300 0.012 0.000 1.144 67 R HN 0.862 nan 8.270 nan 0.000 0.459 68 A N 1.619 124.466 122.820 0.046 0.000 2.486 68 A HA 0.699 5.016 4.320 -0.005 0.000 0.300 68 A C -0.935 176.699 177.584 0.083 0.000 1.048 68 A CA -0.750 51.348 52.037 0.102 0.000 0.696 68 A CB 1.153 20.206 19.000 0.089 0.000 1.278 68 A HN 0.958 nan 8.150 nan 0.000 0.405 69 C N 0.883 120.269 119.300 0.143 0.000 3.082 69 C HA 0.759 5.215 4.460 -0.005 0.000 0.324 69 C C -0.539 174.551 174.990 0.168 0.000 1.210 69 C CA -1.014 58.069 59.018 0.108 0.000 1.366 69 C CB -0.171 27.613 27.740 0.073 0.000 1.756 69 C HN 0.923 nan 8.230 nan 0.000 0.485 70 L N 2.647 123.944 121.223 0.123 0.000 2.456 70 L HA 0.364 4.701 4.340 -0.005 0.000 0.272 70 L C 1.503 178.443 176.870 0.116 0.000 1.189 70 L CA 0.677 55.604 54.840 0.145 0.000 0.846 70 L CB 1.386 43.498 42.059 0.088 0.000 1.111 70 L HN 1.041 nan 8.230 nan 0.000 0.475 71 T N -1.723 112.903 114.554 0.121 0.000 3.182 71 T HA 0.504 4.850 4.350 -0.005 0.000 0.277 71 T C 0.269 175.005 174.700 0.059 0.000 1.013 71 T CA -0.017 62.129 62.100 0.075 0.000 0.900 71 T CB 0.388 69.293 68.868 0.061 0.000 1.098 71 T HN 0.800 nan 8.240 nan 0.000 0.543 72 G N 1.852 110.690 108.800 0.064 0.000 2.387 72 G HA2 0.527 4.484 3.960 -0.005 0.000 0.294 72 G HA3 0.527 4.484 3.960 -0.005 0.000 0.294 72 G C -3.312 171.617 174.900 0.048 0.000 1.509 72 G CA -1.056 44.073 45.100 0.047 0.000 0.806 72 G HN 0.038 nan 8.290 nan 0.000 0.546 73 P HA 0.334 nan 4.420 nan 0.000 0.269 73 P C 0.077 177.394 177.300 0.028 0.000 1.215 73 P CA -0.150 62.965 63.100 0.025 0.000 0.780 73 P CB 1.216 32.923 31.700 0.012 0.000 0.898 74 V N 3.704 123.631 119.914 0.022 0.000 2.508 74 V HA 0.127 4.243 4.120 -0.005 0.000 0.281 74 V C 1.003 177.097 176.094 0.000 0.000 1.041 74 V CA 0.019 62.332 62.300 0.021 0.000 1.016 74 V CB -0.042 31.788 31.823 0.011 0.000 0.984 74 V HN 0.482 nan 8.190 nan 0.000 0.478 75 R N 3.420 123.921 120.500 0.001 0.000 2.297 75 R HA 0.742 5.079 4.340 -0.005 0.000 0.308 75 R C -0.179 176.101 176.300 -0.033 0.000 1.029 75 R CA 0.093 56.182 56.100 -0.019 0.000 0.929 75 R CB 1.450 31.740 30.300 -0.016 0.000 1.046 75 R HN 0.905 nan 8.270 nan 0.000 0.461 76 A N 1.565 124.345 122.820 -0.068 0.000 2.435 76 A HA 0.736 5.053 4.320 -0.005 0.000 0.304 76 A C -0.631 176.853 177.584 -0.167 0.000 1.064 76 A CA -0.574 51.405 52.037 -0.097 0.000 0.727 76 A CB 1.723 20.655 19.000 -0.113 0.000 1.284 76 A HN 0.641 nan 8.150 nan 0.000 0.415 77 S N -0.644 114.960 115.700 -0.160 0.000 2.748 77 S HA 0.466 4.933 4.470 -0.005 0.000 0.299 77 S C 0.287 174.698 174.600 -0.314 0.000 1.119 77 S CA -0.499 57.569 58.200 -0.221 0.000 0.997 77 S CB 0.323 63.476 63.200 -0.079 0.000 1.223 77 S HN 0.735 nan 8.310 nan 0.000 0.541 78 H N 1.140 120.206 119.070 -0.006 0.000 2.549 78 H HA 0.189 4.742 4.556 -0.005 0.000 0.279 78 H C 0.248 175.573 175.328 -0.004 0.000 1.018 78 H CA 0.177 56.219 56.048 -0.010 0.000 1.175 78 H CB -0.291 29.465 29.762 -0.010 0.000 1.485 78 H HN 0.622 nan 8.280 nan 0.000 0.543 79 N N -0.868 117.877 118.700 0.074 0.000 2.535 79 N HA 0.194 4.931 4.740 -0.005 0.000 0.294 79 N C 0.691 176.234 175.510 0.055 0.000 1.408 79 N CA 0.044 53.131 53.050 0.062 0.000 0.927 79 N CB 0.860 39.380 38.487 0.055 0.000 1.276 79 N HN 0.044 nan 8.380 nan 0.000 0.505 80 G N 0.137 108.964 108.800 0.044 0.000 2.225 80 G HA2 -0.295 3.661 3.960 -0.005 0.000 0.267 80 G HA3 -0.295 3.661 3.960 -0.005 0.000 0.267 80 G C -0.078 174.917 174.900 0.158 0.000 1.024 80 G CA 0.256 45.400 45.100 0.073 0.000 0.784 80 G HN 0.522 nan 8.290 nan 0.000 0.507 81 C N -1.046 118.312 119.300 0.097 0.000 2.667 81 C HA 1.035 5.492 4.460 -0.005 0.000 0.323 81 C C 0.761 175.798 174.990 0.079 0.000 1.214 81 C CA 0.142 59.231 59.018 0.117 0.000 1.721 81 C CB 1.616 29.391 27.740 0.058 0.000 2.275 81 C HN 1.284 nan 8.230 nan 0.000 0.491 82 G N -0.101 108.759 108.800 0.100 0.000 2.646 82 G HA2 0.842 4.799 3.960 -0.005 0.000 0.291 82 G HA3 0.842 4.799 3.960 -0.005 0.000 0.291 82 G C -1.934 172.999 174.900 0.056 0.000 1.445 82 G CA 0.054 45.190 45.100 0.061 0.000 0.814 82 G HN 1.281 nan 8.290 nan 0.000 0.495 83 A N 0.334 123.178 122.820 0.039 0.000 2.515 83 A HA 0.925 5.242 4.320 -0.005 0.000 0.298 83 A C -0.448 177.176 177.584 0.066 0.000 1.059 83 A CA -0.377 51.690 52.037 0.049 0.000 0.698 83 A CB 1.643 20.652 19.000 0.015 0.000 1.289 83 A HN 1.900 nan 8.150 nan 0.000 0.404 84 M N 1.126 120.796 119.600 0.116 0.000 2.520 84 M HA 0.787 5.263 4.480 -0.005 0.000 0.283 84 M C -3.217 173.221 176.300 0.230 0.000 1.237 84 M CA -1.782 53.605 55.300 0.145 0.000 0.885 84 M CB 2.917 35.602 32.600 0.141 0.000 1.727 84 M HN 0.339 nan 8.290 nan 0.000 0.468 85 P HA 0.639 nan 4.420 nan 0.000 0.301 85 P C -1.838 175.629 177.300 0.277 0.000 1.337 85 P CA -0.212 62.993 63.100 0.174 0.000 0.889 85 P CB 1.116 32.866 31.700 0.083 0.000 1.050 86 F N 0.175 120.161 119.950 0.059 0.000 2.711 86 F HA 0.766 5.288 4.527 -0.008 0.000 0.313 86 F C -1.279 174.541 175.800 0.034 0.000 1.141 86 F CA -1.466 56.563 58.000 0.049 0.000 0.941 86 F CB 1.823 40.862 39.000 0.066 0.000 1.349 86 F HN 0.265 nan 8.300 nan 0.000 0.464 87 R N 1.718 122.279 120.500 0.102 0.000 2.599 87 R HA 0.812 5.148 4.340 -0.005 0.000 0.295 87 R C -2.334 174.022 176.300 0.093 0.000 0.963 87 R CA -0.778 55.307 56.100 -0.025 0.000 0.883 87 R CB 2.234 32.537 30.300 0.005 0.000 1.171 87 R HN 0.748 nan 8.270 nan 0.000 0.450 88 V N 3.849 123.757 119.914 -0.010 0.000 2.384 88 V HA 0.372 4.489 4.120 -0.005 0.000 0.287 88 V C -0.475 175.610 176.094 -0.014 0.000 1.020 88 V CA -0.551 61.770 62.300 0.036 0.000 0.850 88 V CB 1.544 33.369 31.823 0.003 0.000 0.987 88 V HN 0.835 nan 8.190 nan 0.000 0.436 89 E N 5.339 125.543 120.200 0.006 0.000 2.238 89 E HA 0.773 5.120 4.350 -0.005 0.000 0.267 89 E C -0.516 176.079 176.600 -0.008 0.000 0.887 89 E CA -0.608 55.788 56.400 -0.006 0.000 0.769 89 E CB 2.576 32.278 29.700 0.003 0.000 1.187 89 E HN 0.784 nan 8.360 nan 0.000 0.416 90 M N -0.352 119.240 119.600 -0.013 0.000 3.053 90 M HA 0.622 5.098 4.480 -0.005 0.000 0.281 90 M C -1.018 175.276 176.300 -0.009 0.000 1.304 90 M CA -0.631 54.662 55.300 -0.013 0.000 0.767 90 M CB 1.515 34.104 32.600 -0.019 0.000 1.730 90 M HN 0.287 nan 8.290 nan 0.000 0.437 91 V N -2.612 117.297 119.914 -0.009 0.000 3.359 91 V HA 0.170 4.287 4.120 -0.005 0.000 0.204 91 V C 0.999 177.090 176.094 -0.006 0.000 1.410 91 V CA 0.889 63.186 62.300 -0.006 0.000 1.303 91 V CB -0.139 31.681 31.823 -0.005 0.000 1.198 91 V HN 1.101 nan 8.190 nan 0.000 0.531 92 W N 1.925 123.221 121.300 -0.007 0.000 8.498 92 W HA -0.162 4.495 4.660 -0.005 0.000 0.422 92 W C 0.751 177.267 176.519 -0.004 0.000 1.743 92 W CA 1.462 58.803 57.345 -0.006 0.000 1.342 92 W CB -1.818 27.637 29.460 -0.009 0.000 2.951 92 W HN 0.688 nan 8.180 nan 0.000 1.755 93 N N -1.229 117.470 118.700 -0.002 0.000 2.565 93 N HA 0.163 4.900 4.740 -0.005 0.000 0.236 93 N C 1.559 177.069 175.510 -0.000 0.000 1.542 93 N CA 0.402 53.452 53.050 -0.001 0.000 2.933 93 N CB -0.773 37.714 38.487 0.001 0.000 1.489 93 N HN 1.465 nan 8.380 nan 0.000 1.057 94 G N 1.349 110.149 108.800 -0.001 0.000 2.347 94 G HA2 -0.360 3.597 3.960 -0.005 0.000 0.247 94 G HA3 -0.360 3.597 3.960 -0.005 0.000 0.247 94 G C -0.053 174.847 174.900 0.000 0.000 1.037 94 G CA 0.752 45.852 45.100 -0.000 0.000 0.622 94 G HN 0.401 nan 8.290 nan 0.000 0.521 95 Q N 1.445 121.245 119.800 0.000 0.000 2.325 95 Q HA 0.544 4.881 4.340 -0.005 0.000 0.262 95 Q C -2.600 173.400 176.000 -0.000 0.000 0.968 95 Q CA -2.215 53.588 55.803 0.001 0.000 0.877 95 Q CB 1.662 30.402 28.738 0.002 0.000 1.253 95 Q HN 0.172 nan 8.270 nan 0.000 0.448 96 P HA -0.061 nan 4.420 nan 0.000 0.261 96 P C -1.229 176.069 177.300 -0.002 0.000 1.183 96 P CA 0.149 63.248 63.100 -0.001 0.000 0.761 96 P CB 0.379 32.079 31.700 -0.000 0.000 0.785 97 C N 3.950 123.246 119.300 -0.006 0.000 2.408 97 C HA 0.821 5.277 4.460 -0.005 0.000 0.321 97 C C 0.369 175.349 174.990 -0.017 0.000 1.245 97 C CA -0.284 58.729 59.018 -0.009 0.000 1.523 97 C CB 0.998 28.732 27.740 -0.010 0.000 2.178 97 C HN 0.590 nan 8.230 nan 0.000 0.488 98 A N 3.601 126.410 122.820 -0.019 0.000 2.356 98 A HA 0.918 5.235 4.320 -0.005 0.000 0.323 98 A C -1.316 176.237 177.584 -0.051 0.000 1.119 98 A CA -0.474 51.545 52.037 -0.031 0.000 0.790 98 A CB 1.180 20.169 19.000 -0.020 0.000 1.273 98 A HN 0.903 nan 8.150 nan 0.000 0.452 99 L N 2.057 123.226 121.223 -0.091 0.000 2.482 99 L HA 0.393 4.729 4.340 -0.005 0.000 0.269 99 L C -1.686 175.069 176.870 -0.192 0.000 0.967 99 L CA -0.547 54.205 54.840 -0.147 0.000 0.851 99 L CB 1.855 43.758 42.059 -0.261 0.000 1.242 99 L HN 0.718 nan 8.230 nan 0.000 0.404 100 D N 4.486 124.803 120.400 -0.138 0.000 2.232 100 D HA 0.507 5.144 4.640 -0.005 0.000 0.242 100 D C -0.366 175.813 176.300 -0.202 0.000 1.093 100 D CA -0.023 53.876 54.000 -0.168 0.000 0.845 100 D CB 2.753 43.513 40.800 -0.067 0.000 1.124 100 D HN 0.170 nan 8.370 nan 0.000 0.467 101 V N 2.559 122.209 119.914 -0.440 0.000 3.040 101 V HA 0.520 4.636 4.120 -0.005 0.000 0.312 101 V C -0.037 175.892 176.094 -0.275 0.000 1.115 101 V CA -0.856 61.212 62.300 -0.385 0.000 0.998 101 V CB 2.714 34.085 31.823 -0.753 0.000 1.042 101 V HN 0.403 nan 8.190 nan 0.000 0.433 102 I N 2.961 123.572 120.570 0.067 0.000 2.466 102 I HA 0.436 4.603 4.170 -0.005 0.000 0.289 102 I C -1.478 174.845 176.117 0.342 0.000 1.026 102 I CA -0.630 60.778 61.300 0.181 0.000 1.078 102 I CB 1.950 40.019 38.000 0.114 0.000 1.249 102 I HN 0.337 nan 8.210 nan 0.000 0.429 103 L N 7.595 129.048 121.223 0.385 0.000 2.317 103 L HA 0.595 4.932 4.340 -0.005 0.000 0.281 103 L C -0.606 176.383 176.870 0.199 0.000 1.024 103 L CA -0.545 54.501 54.840 0.343 0.000 0.810 103 L CB 1.930 44.205 42.059 0.360 0.000 1.240 103 L HN 0.202 nan 8.230 nan 0.000 0.427 104 V N 5.220 125.231 119.914 0.163 0.000 2.487 104 V HA 0.592 4.709 4.120 -0.005 0.000 0.298 104 V C -0.135 175.967 176.094 0.012 0.000 1.028 104 V CA -0.506 61.844 62.300 0.084 0.000 0.860 104 V CB 1.663 33.545 31.823 0.098 0.000 0.991 104 V HN 0.733 nan 8.190 nan 0.000 0.427 105 M N 4.481 124.065 119.600 -0.027 0.000 2.572 105 M HA 0.645 5.122 4.480 -0.005 0.000 0.299 105 M C -0.666 175.575 176.300 -0.098 0.000 1.205 105 M CA -0.633 54.574 55.300 -0.155 0.000 0.876 105 M CB 3.076 35.464 32.600 -0.353 0.000 1.728 105 M HN 0.540 nan 8.290 nan 0.000 0.458 106 R N 1.489 121.875 120.500 -0.190 0.000 2.480 106 R HA 0.663 5.000 4.340 -0.005 0.000 0.306 106 R C -1.921 174.272 176.300 -0.178 0.000 0.958 106 R CA -0.315 55.752 56.100 -0.057 0.000 0.861 106 R CB 1.241 31.527 30.300 -0.023 0.000 1.171 106 R HN 0.521 nan 8.270 nan 0.000 0.445 107 F N 1.937 121.863 119.950 -0.039 0.000 2.403 107 F HA 0.277 4.801 4.527 -0.005 0.000 0.326 107 F C 0.736 176.534 175.800 -0.004 0.000 1.081 107 F CA -0.263 57.716 58.000 -0.035 0.000 1.041 107 F CB 1.022 39.995 39.000 -0.044 0.000 1.234 107 F HN 0.607 nan 8.300 nan 0.000 0.503 108 D N -0.341 120.178 120.400 0.199 0.000 2.487 108 D HA 0.103 4.740 4.640 -0.005 0.000 0.262 108 D C 0.742 177.128 176.300 0.142 0.000 1.130 108 D CA -0.529 53.560 54.000 0.149 0.000 1.038 108 D CB 0.166 41.051 40.800 0.143 0.000 1.142 108 D HN 0.621 nan 8.370 nan 0.000 0.575 109 E N -0.401 119.861 120.200 0.102 0.000 2.455 109 E HA -0.248 4.099 4.350 -0.005 0.000 0.202 109 E C 0.112 176.610 176.600 -0.169 0.000 1.045 109 E CA 1.158 57.540 56.400 -0.031 0.000 0.872 109 E CB -0.601 29.048 29.700 -0.086 0.000 0.792 109 E HN 0.583 nan 8.360 nan 0.000 0.542 110 H N -0.707 118.396 119.070 0.054 0.000 2.592 110 H HA 0.347 4.900 4.556 -0.005 0.000 0.279 110 H C 0.957 176.321 175.328 0.060 0.000 1.089 110 H CA 0.321 56.397 56.048 0.048 0.000 1.150 110 H CB 1.321 31.110 29.762 0.045 0.000 1.575 110 H HN 0.322 nan 8.280 nan 0.000 0.547 111 G N 1.136 110.036 108.800 0.166 0.000 2.143 111 G HA2 -0.304 3.653 3.960 -0.005 0.000 0.248 111 G HA3 -0.304 3.653 3.960 -0.005 0.000 0.248 111 G C 0.143 175.216 174.900 0.287 0.000 0.991 111 G CA -0.207 44.990 45.100 0.162 0.000 0.689 111 G HN 0.347 nan 8.290 nan 0.000 0.522 112 R N -0.724 119.934 120.500 0.263 0.000 2.668 112 R HA 0.623 4.960 4.340 -0.005 0.000 0.279 112 R C 0.525 176.820 176.300 -0.009 0.000 0.976 112 R CA -1.057 55.134 56.100 0.151 0.000 0.978 112 R CB 1.289 31.644 30.300 0.092 0.000 1.133 112 R HN 0.229 nan 8.270 nan 0.000 0.484 113 I N 2.455 122.840 120.570 -0.310 0.000 2.505 113 I HA -0.097 4.070 4.170 -0.005 0.000 0.287 113 I C 1.647 177.598 176.117 -0.276 0.000 1.104 113 I CA 0.464 61.368 61.300 -0.661 0.000 1.387 113 I CB 0.828 38.223 38.000 -1.008 0.000 1.404 113 I HN 0.672 nan 8.210 nan 0.000 0.528 114 Q N 4.704 124.366 119.800 -0.229 0.000 2.134 114 Q HA 0.002 4.338 4.340 -0.005 0.000 0.195 114 Q C 0.288 176.251 176.000 -0.062 0.000 0.958 114 Q CA 0.948 56.703 55.803 -0.080 0.000 0.840 114 Q CB 0.549 29.263 28.738 -0.041 0.000 0.918 114 Q HN 0.818 nan 8.270 nan 0.000 0.467 115 T N -1.161 113.332 114.554 -0.101 0.000 2.909 115 T HA 0.592 4.939 4.350 -0.005 0.000 0.299 115 T C -0.710 173.950 174.700 -0.068 0.000 1.073 115 T CA -0.914 61.156 62.100 -0.049 0.000 0.999 115 T CB 1.912 70.763 68.868 -0.028 0.000 1.098 115 T HN 0.128 nan 8.240 nan 0.000 0.477 116 M N 2.385 121.994 119.600 0.015 0.000 2.326 116 M HA 0.448 4.925 4.480 -0.005 0.000 0.292 116 M C -2.071 174.267 176.300 0.063 0.000 1.081 116 M CA -0.349 54.968 55.300 0.027 0.000 0.919 116 M CB 2.114 34.795 32.600 0.136 0.000 1.634 116 M HN 0.966 nan 8.290 nan 0.000 0.451 117 Q N 2.858 122.695 119.800 0.062 0.000 2.304 117 Q HA 0.793 5.130 4.340 -0.005 0.000 0.270 117 Q C -1.109 174.950 176.000 0.100 0.000 1.035 117 Q CA -0.664 55.164 55.803 0.041 0.000 0.781 117 Q CB 2.491 31.177 28.738 -0.086 0.000 1.261 117 Q HN 0.787 nan 8.270 nan 0.000 0.444 118 A N 2.697 125.595 122.820 0.130 0.000 2.287 118 A HA 0.629 4.945 4.320 -0.005 0.000 0.317 118 A C -1.538 176.172 177.584 0.211 0.000 1.220 118 A CA -0.389 51.835 52.037 0.313 0.000 0.835 118 A CB 0.340 19.636 19.000 0.494 0.000 1.180 118 A HN 0.628 nan 8.150 nan 0.000 0.500 119 Y N 3.545 124.015 120.300 0.284 0.000 2.326 119 Y HA 0.612 5.159 4.550 -0.005 0.000 0.337 119 Y C 0.227 176.325 175.900 0.331 0.000 1.023 119 Y CA -0.025 58.198 58.100 0.204 0.000 1.143 119 Y CB 0.881 39.397 38.460 0.093 0.000 1.183 119 Y HN 0.782 nan 8.280 nan 0.000 0.485 120 W N 0.977 122.366 121.300 0.148 0.000 3.265 120 W HA 0.491 5.147 4.660 -0.006 0.000 0.321 120 W C -1.852 174.704 176.519 0.062 0.000 1.062 120 W CA -0.777 56.617 57.345 0.080 0.000 1.059 120 W CB 0.344 29.824 29.460 0.033 0.000 1.418 120 W HN 0.615 nan 8.180 nan 0.000 0.558 121 S N -0.466 115.328 115.700 0.157 0.000 2.790 121 S HA 0.381 4.848 4.470 -0.005 0.000 0.292 121 S C 0.185 174.907 174.600 0.203 0.000 1.197 121 S CA -0.277 57.883 58.200 -0.066 0.000 0.851 121 S CB 2.422 65.569 63.200 -0.089 0.000 1.217 121 S HN 0.429 nan 8.310 nan 0.000 0.526 122 E N 0.742 121.007 120.200 0.108 0.000 2.209 122 E HA -0.099 4.248 4.350 -0.005 0.000 0.196 122 E C 1.841 178.510 176.600 0.116 0.000 0.993 122 E CA 1.536 58.019 56.400 0.139 0.000 0.819 122 E CB -0.652 29.094 29.700 0.076 0.000 0.745 122 E HN 0.656 nan 8.360 nan 0.000 0.477 123 V N -1.537 118.432 119.914 0.092 0.000 3.078 123 V HA -0.116 4.001 4.120 -0.005 0.000 0.265 123 V C 0.855 177.001 176.094 0.087 0.000 1.122 123 V CA 1.614 63.958 62.300 0.074 0.000 1.141 123 V CB -0.517 31.340 31.823 0.056 0.000 0.735 123 V HN 0.122 nan 8.190 nan 0.000 0.498 124 N N 0.071 118.850 118.700 0.132 0.000 2.270 124 N HA 0.331 5.068 4.740 -0.005 0.000 0.198 124 N C -0.401 175.159 175.510 0.083 0.000 1.117 124 N CA -0.236 52.884 53.050 0.117 0.000 0.845 124 N CB 0.250 38.842 38.487 0.175 0.000 0.980 124 N HN 0.342 nan 8.380 nan 0.000 0.486 125 L N -0.239 121.038 121.223 0.089 0.000 2.334 125 L HA 0.307 4.644 4.340 -0.005 0.000 0.277 125 L C 0.989 177.879 176.870 0.033 0.000 1.075 125 L CA 0.409 55.281 54.840 0.053 0.000 0.804 125 L CB 1.821 43.923 42.059 0.072 0.000 1.174 125 L HN -0.115 nan 8.230 nan 0.000 0.438 126 S N -0.326 115.383 115.700 0.015 0.000 2.628 126 S HA 0.242 4.709 4.470 -0.005 0.000 0.246 126 S C 0.261 174.867 174.600 0.009 0.000 1.062 126 S CA -0.193 58.014 58.200 0.012 0.000 1.028 126 S CB 0.387 63.592 63.200 0.007 0.000 0.985 126 S HN 0.311 nan 8.310 nan 0.000 0.551 127 V N 0.000 119.918 119.914 0.006 0.000 2.409 127 V HA 0.000 4.117 4.120 -0.005 0.000 0.244 127 V CA 0.000 62.303 62.300 0.005 0.000 1.235 127 V CB 0.000 31.828 31.823 0.009 0.000 1.184 127 V HN 0.000 nan 8.190 nan 0.000 0.556