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 3kit_1_Q DATA FIRST_RESID 1 DATA SEQUENCE MLMPRRMKYR KQQRGRLKGA TKGGDYVAFG DYGLVALEPA WITAQQIEAA DATA SEQUENCE RVAMVRHFRR GGKIFIRIFP DKPYTKKPLE VRMGKGKGNV EGYVAVVKPG DATA SEQUENCE RVMFEVAGVT EEQAMEALRI AGHKLPIKTK IVRRDAYDEA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.308 55.300 0.014 0.000 0.988 1 M CB 0.000 32.614 32.600 0.023 0.000 1.302 2 L N 2.053 123.257 121.223 -0.032 0.000 3.045 2 L HA 0.301 4.641 4.340 -0.000 0.000 0.258 2 L C -1.399 175.330 176.870 -0.234 0.000 1.176 2 L CA 0.284 55.099 54.840 -0.042 0.000 1.043 2 L CB -0.523 41.521 42.059 -0.024 0.000 1.234 2 L HN 0.417 nan 8.230 nan 0.000 0.651 3 M N 0.318 119.772 119.600 -0.245 0.000 2.535 3 M HA 0.871 5.351 4.480 -0.000 0.000 0.314 3 M C -2.437 173.697 176.300 -0.276 0.000 1.153 3 M CA -1.649 53.321 55.300 -0.550 0.000 0.924 3 M CB 1.803 33.882 32.600 -0.867 0.000 1.710 3 M HN 0.097 nan 8.290 nan 0.000 0.451 4 P HA 0.030 nan 4.420 nan 0.000 0.260 4 P C -0.371 176.893 177.300 -0.060 0.000 1.172 4 P CA 0.341 63.453 63.100 0.020 0.000 0.760 4 P CB 0.380 32.092 31.700 0.021 0.000 0.773 5 R N 2.231 122.728 120.500 -0.004 0.000 2.241 5 R HA -0.009 4.331 4.340 -0.000 0.000 0.224 5 R C 0.887 177.175 176.300 -0.020 0.000 1.101 5 R CA 0.886 56.975 56.100 -0.018 0.000 0.995 5 R CB -0.068 30.226 30.300 -0.011 0.000 0.870 5 R HN 0.526 nan 8.270 nan 0.000 0.463 6 R N -0.678 119.811 120.500 -0.019 0.000 2.664 6 R HA 0.409 4.749 4.340 -0.000 0.000 0.266 6 R C -1.354 174.938 176.300 -0.014 0.000 1.046 6 R CA -0.613 55.478 56.100 -0.016 0.000 0.885 6 R CB 1.823 32.111 30.300 -0.021 0.000 1.254 6 R HN -0.078 nan 8.270 nan 0.000 0.465 7 M N 0.957 120.549 119.600 -0.013 0.000 2.470 7 M HA 0.356 4.836 4.480 -0.000 0.000 0.285 7 M C 0.410 176.662 176.300 -0.079 0.000 1.213 7 M CA -0.688 54.600 55.300 -0.020 0.000 0.901 7 M CB 2.911 35.535 32.600 0.040 0.000 1.718 7 M HN 0.422 nan 8.290 nan 0.000 0.469 8 K N 0.514 120.805 120.400 -0.182 0.000 2.167 8 K HA 0.093 4.413 4.320 -0.000 0.000 0.203 8 K C -0.651 175.619 176.600 -0.550 0.000 1.052 8 K CA 1.131 57.161 56.287 -0.429 0.000 0.956 8 K CB 0.398 32.509 32.500 -0.650 0.000 0.735 8 K HN 0.474 nan 8.250 nan 0.000 0.451 9 Y N -0.527 119.786 120.300 0.022 0.000 2.373 9 Y HA 0.257 4.807 4.550 -0.000 0.000 0.336 9 Y C 0.856 176.772 175.900 0.027 0.000 0.979 9 Y CA -1.028 57.083 58.100 0.019 0.000 1.080 9 Y CB 1.819 40.286 38.460 0.012 0.000 1.190 9 Y HN -0.229 nan 8.280 nan 0.000 0.446 10 R N 1.813 122.426 120.500 0.188 0.000 2.090 10 R HA 0.018 4.358 4.340 -0.000 0.000 0.228 10 R C -0.480 175.865 176.300 0.074 0.000 1.110 10 R CA 1.218 57.386 56.100 0.114 0.000 0.973 10 R CB 0.320 30.668 30.300 0.080 0.000 0.869 10 R HN 0.586 nan 8.270 nan 0.000 0.440 11 K N 0.065 120.497 120.400 0.054 0.000 2.435 11 K HA 0.242 4.562 4.320 -0.000 0.000 0.251 11 K C -1.361 175.238 176.600 -0.002 0.000 0.954 11 K CA -0.929 55.355 56.287 -0.006 0.000 0.820 11 K CB 2.252 34.729 32.500 -0.038 0.000 1.292 11 K HN 0.003 nan 8.250 nan 0.000 0.436 12 Q N 0.569 120.352 119.800 -0.028 0.000 2.421 12 Q HA 0.296 4.636 4.340 -0.000 0.000 0.280 12 Q C -0.985 174.997 176.000 -0.030 0.000 1.085 12 Q CA -1.168 54.621 55.803 -0.023 0.000 0.807 12 Q CB 1.743 30.483 28.738 0.003 0.000 1.405 12 Q HN 0.448 nan 8.270 nan 0.000 0.419 13 Q N 0.731 120.521 119.800 -0.016 0.000 2.469 13 Q HA -0.020 4.320 4.340 -0.000 0.000 0.279 13 Q C 0.610 176.638 176.000 0.045 0.000 1.097 13 Q CA 0.389 56.198 55.803 0.009 0.000 0.951 13 Q CB 0.707 29.450 28.738 0.008 0.000 1.297 13 Q HN 0.564 nan 8.270 nan 0.000 0.465 14 R N 0.531 121.094 120.500 0.104 0.000 2.073 14 R HA -0.007 4.333 4.340 -0.000 0.000 0.229 14 R C 0.762 177.215 176.300 0.255 0.000 1.120 14 R CA 0.809 57.053 56.100 0.240 0.000 0.967 14 R CB -0.389 30.090 30.300 0.298 0.000 0.862 14 R HN 0.922 nan 8.270 nan 0.000 0.436 15 G N 0.711 109.603 108.800 0.154 0.000 2.916 15 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.533 15 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.533 15 G C -0.562 174.430 174.900 0.154 0.000 1.516 15 G CA 0.038 45.215 45.100 0.128 0.000 0.944 15 G HN 0.344 nan 8.290 nan 0.000 0.555 16 R N -1.244 119.318 120.500 0.104 0.000 2.936 16 R HA 0.842 5.182 4.340 -0.000 0.000 0.218 16 R C -0.383 175.970 176.300 0.089 0.000 1.528 16 R CA -0.918 55.229 56.100 0.079 0.000 1.005 16 R CB 0.509 30.829 30.300 0.034 0.000 2.099 16 R HN 0.614 nan 8.270 nan 0.000 0.527 17 L N 2.160 123.410 121.223 0.045 0.000 2.518 17 L HA 0.422 4.762 4.340 -0.000 0.000 0.262 17 L C -1.377 175.504 176.870 0.017 0.000 0.982 17 L CA -0.902 53.963 54.840 0.043 0.000 0.873 17 L CB 1.813 43.892 42.059 0.033 0.000 1.198 17 L HN 0.364 nan 8.230 nan 0.000 0.427 18 K N 2.080 122.491 120.400 0.020 0.000 2.253 18 K HA 0.496 4.816 4.320 -0.000 0.000 0.277 18 K C 0.724 177.328 176.600 0.006 0.000 1.053 18 K CA -0.257 56.036 56.287 0.009 0.000 0.892 18 K CB 1.517 34.023 32.500 0.010 0.000 1.102 18 K HN 0.601 nan 8.250 nan 0.000 0.469 19 G N 2.134 110.934 108.800 0.001 0.000 3.185 19 G HA2 0.213 4.173 3.960 -0.000 0.000 0.230 19 G HA3 0.213 4.173 3.960 -0.000 0.000 0.230 19 G C -0.311 174.587 174.900 -0.003 0.000 1.240 19 G CA 0.182 45.281 45.100 -0.002 0.000 0.859 19 G HN 1.084 nan 8.290 nan 0.000 0.589 20 A N -0.191 122.625 122.820 -0.006 0.000 2.434 20 A HA 0.060 4.380 4.320 -0.000 0.000 0.686 20 A C 1.113 178.688 177.584 -0.015 0.000 0.139 20 A CA 0.628 52.658 52.037 -0.011 0.000 0.030 20 A CB -1.710 17.286 19.000 -0.008 0.000 3.972 20 A HN 1.821 nan 8.150 nan 0.000 0.548 21 T N 2.759 117.297 114.554 -0.026 0.000 3.052 21 T HA -0.074 4.276 4.350 -0.000 0.000 0.270 21 T C 1.488 176.164 174.700 -0.040 0.000 1.147 21 T CA 1.835 63.913 62.100 -0.036 0.000 1.089 21 T CB -0.347 68.486 68.868 -0.057 0.000 0.875 21 T HN 1.494 nan 8.240 nan 0.000 0.541 22 K N -0.266 120.115 120.400 -0.033 0.000 11.046 22 K HA -0.212 4.108 4.320 -0.000 0.000 0.528 22 K C 0.604 177.172 176.600 -0.054 0.000 0.384 22 K CA 1.713 57.981 56.287 -0.031 0.000 1.939 22 K CB -1.570 30.916 32.500 -0.023 0.000 0.775 22 K HN 0.528 nan 8.250 nan 0.000 1.232 23 G N -1.485 107.271 108.800 -0.073 0.000 2.574 23 G HA2 0.523 4.483 3.960 -0.000 0.000 0.299 23 G HA3 0.523 4.483 3.960 -0.000 0.000 0.299 23 G C 0.469 175.271 174.900 -0.164 0.000 1.298 23 G CA 0.238 45.267 45.100 -0.119 0.000 0.952 23 G HN 1.251 nan 8.290 nan 0.000 0.477 24 G N 0.510 109.148 108.800 -0.271 0.000 2.132 24 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.228 24 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.228 24 G C 0.714 175.438 174.900 -0.293 0.000 1.000 24 G CA 0.917 45.833 45.100 -0.306 0.000 0.693 24 G HN 1.033 nan 8.290 nan 0.000 0.515 25 D N -0.463 119.750 120.400 -0.312 0.000 2.277 25 D HA 0.040 4.680 4.640 -0.000 0.000 0.208 25 D C 1.021 177.217 176.300 -0.174 0.000 0.962 25 D CA 1.130 55.010 54.000 -0.200 0.000 0.865 25 D CB -0.193 40.531 40.800 -0.127 0.000 0.939 25 D HN 0.691 nan 8.370 nan 0.000 0.510 26 Y N -0.751 119.476 120.300 -0.123 0.000 2.496 26 Y HA 0.522 5.072 4.550 -0.000 0.000 0.331 26 Y C 1.371 177.213 175.900 -0.096 0.000 1.140 26 Y CA -1.851 56.134 58.100 -0.192 0.000 1.166 26 Y CB 0.440 38.848 38.460 -0.088 0.000 1.249 26 Y HN -0.332 nan 8.280 nan 0.000 0.479 27 V N 1.798 121.852 119.914 0.233 0.000 2.246 27 V HA -0.218 3.902 4.120 -0.000 0.000 0.237 27 V C 1.940 178.292 176.094 0.431 0.000 1.025 27 V CA 3.819 66.313 62.300 0.323 0.000 0.993 27 V CB -1.378 30.727 31.823 0.469 0.000 0.642 27 V HN 1.466 nan 8.190 nan 0.000 0.466 28 A N -3.410 119.643 122.820 0.389 0.000 3.384 28 A HA -0.240 4.080 4.320 -0.000 0.000 0.260 28 A C 0.958 178.676 177.584 0.223 0.000 1.168 28 A CA 1.953 54.186 52.037 0.326 0.000 1.253 28 A CB -1.684 17.668 19.000 0.587 0.000 1.122 28 A HN 0.559 nan 8.150 nan 0.000 0.934 29 F N -1.892 118.052 119.950 -0.011 0.000 1.885 29 F HA 0.495 5.022 4.527 -0.000 0.000 0.228 29 F C 1.911 177.786 175.800 0.125 0.000 1.217 29 F CA 0.598 58.514 58.000 -0.140 0.000 1.307 29 F CB -0.646 37.958 39.000 -0.660 0.000 1.822 29 F HN 0.384 nan 8.300 nan 0.000 0.336 30 G N -0.104 109.025 108.800 0.550 0.000 2.494 30 G HA2 0.189 4.149 3.960 -0.000 0.000 0.270 30 G HA3 0.189 4.149 3.960 -0.000 0.000 0.270 30 G C 0.089 175.144 174.900 0.259 0.000 1.423 30 G CA 0.124 45.518 45.100 0.491 0.000 1.055 30 G HN 0.229 nan 8.290 nan 0.000 0.536 31 D N -1.632 118.889 120.400 0.201 0.000 2.323 31 D HA 0.100 4.740 4.640 -0.000 0.000 0.218 31 D C -0.224 175.931 176.300 -0.242 0.000 0.973 31 D CA 1.045 55.030 54.000 -0.025 0.000 0.890 31 D CB 0.401 41.205 40.800 0.006 0.000 1.011 31 D HN 0.264 nan 8.370 nan 0.000 0.499 32 Y N -0.057 120.344 120.300 0.168 0.000 2.485 32 Y HA 0.580 5.130 4.550 -0.000 0.000 0.345 32 Y C 0.742 176.763 175.900 0.201 0.000 0.998 32 Y CA -0.938 57.263 58.100 0.168 0.000 1.059 32 Y CB 2.527 41.062 38.460 0.125 0.000 1.234 32 Y HN -0.224 nan 8.280 nan 0.000 0.461 33 G N 1.167 110.168 108.800 0.334 0.000 2.574 33 G HA2 0.587 4.547 3.960 -0.000 0.000 0.299 33 G HA3 0.587 4.547 3.960 -0.000 0.000 0.299 33 G C -2.443 172.589 174.900 0.220 0.000 1.298 33 G CA -0.779 44.480 45.100 0.266 0.000 0.952 33 G HN 0.429 nan 8.290 nan 0.000 0.477 34 L N 1.661 123.012 121.223 0.213 0.000 2.316 34 L HA 0.712 5.052 4.340 -0.000 0.000 0.280 34 L C -0.519 176.431 176.870 0.133 0.000 1.006 34 L CA -0.977 53.976 54.840 0.188 0.000 0.836 34 L CB 1.354 43.577 42.059 0.272 0.000 1.221 34 L HN 0.373 nan 8.230 nan 0.000 0.418 35 V N 5.231 125.194 119.914 0.082 0.000 2.581 35 V HA 0.854 4.974 4.120 -0.000 0.000 0.303 35 V C 0.266 176.377 176.094 0.028 0.000 1.041 35 V CA -0.371 61.949 62.300 0.033 0.000 0.907 35 V CB 1.858 33.683 31.823 0.004 0.000 0.994 35 V HN 0.986 nan 8.190 nan 0.000 0.442 36 A N 5.717 128.542 122.820 0.008 0.000 2.425 36 A HA 0.518 4.838 4.320 -0.000 0.000 0.249 36 A C 0.515 178.099 177.584 0.000 0.000 1.084 36 A CA -0.091 51.950 52.037 0.007 0.000 0.781 36 A CB 0.408 19.406 19.000 -0.003 0.000 1.019 36 A HN 0.975 nan 8.150 nan 0.000 0.490 37 L N 0.414 121.638 121.223 0.002 0.000 2.642 37 L HA 0.205 4.545 4.340 -0.000 0.000 0.233 37 L C 0.206 177.073 176.870 -0.006 0.000 1.077 37 L CA 0.528 55.366 54.840 -0.003 0.000 0.879 37 L CB 0.137 42.195 42.059 -0.002 0.000 1.151 37 L HN 0.798 nan 8.230 nan 0.000 0.495 38 E N 1.015 121.211 120.200 -0.006 0.000 2.293 38 E HA 0.332 4.682 4.350 -0.000 0.000 0.270 38 E C -2.536 174.058 176.600 -0.010 0.000 0.879 38 E CA -2.196 54.197 56.400 -0.011 0.000 0.756 38 E CB 1.829 31.519 29.700 -0.016 0.000 1.208 38 E HN -0.158 nan 8.360 nan 0.000 0.428 39 P HA 0.254 nan 4.420 nan 0.000 0.271 39 P C -0.942 176.347 177.300 -0.019 0.000 1.218 39 P CA 0.065 63.160 63.100 -0.007 0.000 0.780 39 P CB 1.101 32.795 31.700 -0.011 0.000 0.901 40 A N 1.679 124.507 122.820 0.013 0.000 2.490 40 A HA 0.522 4.842 4.320 -0.000 0.000 0.292 40 A C -2.057 175.629 177.584 0.169 0.000 1.047 40 A CA -0.741 51.297 52.037 0.003 0.000 0.632 40 A CB 0.432 19.432 19.000 0.001 0.000 1.323 40 A HN 0.364 nan 8.150 nan 0.000 0.448 41 W N 0.296 121.571 121.300 -0.042 0.000 2.429 41 W HA 0.667 5.327 4.660 -0.000 0.000 0.314 41 W C -0.896 175.581 176.519 -0.071 0.000 1.062 41 W CA -1.150 56.161 57.345 -0.056 0.000 1.211 41 W CB 1.273 30.689 29.460 -0.074 0.000 1.305 41 W HN 0.390 nan 8.180 nan 0.000 0.476 42 I N 2.844 123.496 120.570 0.137 0.000 2.336 42 I HA 0.191 4.361 4.170 -0.000 0.000 0.292 42 I C 0.909 177.034 176.117 0.013 0.000 0.991 42 I CA -0.639 60.699 61.300 0.063 0.000 1.227 42 I CB 1.191 39.220 38.000 0.048 0.000 1.366 42 I HN 0.283 nan 8.210 nan 0.000 0.466 43 T N 2.738 117.290 114.554 -0.004 0.000 2.897 43 T HA 0.481 4.831 4.350 -0.000 0.000 0.294 43 T C 1.322 176.012 174.700 -0.016 0.000 1.004 43 T CA -0.227 61.850 62.100 -0.039 0.000 1.106 43 T CB 1.380 70.209 68.868 -0.065 0.000 0.949 43 T HN 0.643 nan 8.240 nan 0.000 0.520 44 A N 2.585 125.390 122.820 -0.026 0.000 1.948 44 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 44 A C 2.462 180.052 177.584 0.009 0.000 1.177 44 A CA 1.699 53.723 52.037 -0.022 0.000 0.636 44 A CB -0.802 18.179 19.000 -0.032 0.000 0.815 44 A HN 0.939 nan 8.150 nan 0.000 0.449 45 Q N -0.181 119.625 119.800 0.010 0.000 2.226 45 Q HA -0.234 4.106 4.340 -0.000 0.000 0.204 45 Q C 1.796 177.807 176.000 0.019 0.000 0.975 45 Q CA 1.702 57.514 55.803 0.015 0.000 0.866 45 Q CB -0.534 28.210 28.738 0.010 0.000 0.915 45 Q HN 0.870 nan 8.270 nan 0.000 0.440 46 Q N 0.492 120.307 119.800 0.025 0.000 2.061 46 Q HA 0.057 4.397 4.340 -0.000 0.000 0.195 46 Q C 2.384 178.427 176.000 0.073 0.000 0.967 46 Q CA 0.566 56.393 55.803 0.040 0.000 0.829 46 Q CB 0.005 28.770 28.738 0.044 0.000 0.900 46 Q HN 0.273 nan 8.270 nan 0.000 0.450 47 I N 1.302 121.936 120.570 0.107 0.000 2.065 47 I HA -0.365 3.805 4.170 -0.000 0.000 0.236 47 I C 2.501 178.703 176.117 0.142 0.000 1.028 47 I CA 1.793 63.214 61.300 0.201 0.000 1.299 47 I CB -0.303 37.783 38.000 0.143 0.000 1.015 47 I HN 0.269 nan 8.210 nan 0.000 0.396 48 E N 1.119 121.370 120.200 0.085 0.000 2.273 48 E HA -0.228 4.122 4.350 -0.000 0.000 0.198 48 E C 1.789 178.400 176.600 0.018 0.000 1.002 48 E CA 1.583 58.015 56.400 0.053 0.000 0.828 48 E CB -0.078 29.645 29.700 0.039 0.000 0.747 48 E HN 0.500 nan 8.360 nan 0.000 0.491 49 A N 0.371 123.198 122.820 0.012 0.000 1.898 49 A HA 0.229 4.549 4.320 -0.000 0.000 0.214 49 A C 2.401 179.952 177.584 -0.054 0.000 1.183 49 A CA 1.324 53.352 52.037 -0.014 0.000 0.622 49 A CB -0.745 18.252 19.000 -0.004 0.000 0.824 49 A HN 0.390 nan 8.150 nan 0.000 0.444 50 A N -0.269 122.505 122.820 -0.076 0.000 1.897 50 A HA -0.085 4.235 4.320 -0.000 0.000 0.215 50 A C 2.255 179.675 177.584 -0.272 0.000 1.181 50 A CA 1.447 53.362 52.037 -0.203 0.000 0.620 50 A CB -0.518 18.295 19.000 -0.312 0.000 0.821 50 A HN 0.480 nan 8.150 nan 0.000 0.443 51 R N -0.091 120.296 120.500 -0.188 0.000 2.103 51 R HA -0.141 4.199 4.340 -0.000 0.000 0.234 51 R C 2.051 178.282 176.300 -0.116 0.000 1.132 51 R CA 2.204 58.226 56.100 -0.129 0.000 0.925 51 R CB -0.764 29.554 30.300 0.030 0.000 0.842 51 R HN 0.286 nan 8.270 nan 0.000 0.430 52 V N 1.305 121.177 119.914 -0.070 0.000 2.220 52 V HA -0.330 3.790 4.120 -0.000 0.000 0.250 52 V C 2.501 178.531 176.094 -0.107 0.000 1.056 52 V CA 2.269 64.530 62.300 -0.065 0.000 1.016 52 V CB -1.024 30.775 31.823 -0.039 0.000 0.639 52 V HN 0.646 nan 8.190 nan 0.000 0.446 53 A N -1.437 121.316 122.820 -0.111 0.000 2.148 53 A HA -0.333 3.987 4.320 -0.000 0.000 0.222 53 A C 2.084 179.556 177.584 -0.186 0.000 1.161 53 A CA 2.680 54.645 52.037 -0.121 0.000 0.662 53 A CB -0.577 18.362 19.000 -0.101 0.000 0.799 53 A HN 0.588 nan 8.150 nan 0.000 0.466 54 M N -0.674 118.767 119.600 -0.265 0.000 2.115 54 M HA -0.050 4.430 4.480 -0.000 0.000 0.261 54 M C 2.152 178.060 176.300 -0.654 0.000 1.079 54 M CA 1.865 56.895 55.300 -0.451 0.000 1.143 54 M CB -0.193 32.170 32.600 -0.394 0.000 1.332 54 M HN 0.422 nan 8.290 nan 0.000 0.421 55 V N -0.269 119.420 119.914 -0.374 0.000 2.594 55 V HA -0.207 3.913 4.120 -0.000 0.000 0.253 55 V C 2.191 178.195 176.094 -0.150 0.000 1.069 55 V CA 1.554 63.727 62.300 -0.212 0.000 1.082 55 V CB -0.892 30.920 31.823 -0.018 0.000 0.680 55 V HN 0.440 nan 8.190 nan 0.000 0.469 56 R N -0.429 119.982 120.500 -0.147 0.000 2.092 56 R HA -0.103 4.237 4.340 -0.000 0.000 0.231 56 R C 2.353 178.598 176.300 -0.091 0.000 1.119 56 R CA 1.800 57.847 56.100 -0.087 0.000 0.970 56 R CB -1.383 28.870 30.300 -0.078 0.000 0.864 56 R HN 0.818 nan 8.270 nan 0.000 0.440 57 H N 1.189 120.103 119.070 -0.261 0.000 2.253 57 H HA -0.152 4.404 4.556 -0.000 0.000 0.296 57 H C 0.075 175.354 175.328 -0.082 0.000 1.074 57 H CA 1.575 57.495 56.048 -0.213 0.000 1.263 57 H CB -0.167 29.402 29.762 -0.320 0.000 1.363 57 H HN 0.068 nan 8.280 nan 0.000 0.489 58 F N 2.523 122.621 119.950 0.247 0.000 2.441 58 F HA 0.350 4.877 4.527 -0.000 0.000 0.337 58 F C 0.321 176.149 175.800 0.046 0.000 1.182 58 F CA -1.372 56.716 58.000 0.146 0.000 1.279 58 F CB -0.838 38.267 39.000 0.176 0.000 1.614 58 F HN -0.014 nan 8.300 nan 0.000 0.574 59 R N 0.975 121.599 120.500 0.206 0.000 2.638 59 R HA 0.153 4.493 4.340 -0.000 0.000 0.268 59 R C 0.164 176.548 176.300 0.139 0.000 1.006 59 R CA -0.380 55.801 56.100 0.135 0.000 1.088 59 R CB 0.022 30.354 30.300 0.053 0.000 0.950 59 R HN 0.685 nan 8.270 nan 0.000 0.419 60 R N 0.628 121.194 120.500 0.110 0.000 3.146 60 R HA -0.205 4.135 4.340 -0.000 0.000 0.250 60 R C 0.093 176.423 176.300 0.050 0.000 0.912 60 R CA 0.647 56.787 56.100 0.067 0.000 0.633 60 R CB -1.757 28.566 30.300 0.039 0.000 1.180 60 R HN 0.988 nan 8.270 nan 0.000 0.464 61 G N -0.663 108.172 108.800 0.059 0.000 3.252 61 G HA2 0.681 4.641 3.960 -0.000 0.000 0.181 61 G HA3 0.681 4.641 3.960 -0.000 0.000 0.181 61 G C 0.637 175.412 174.900 -0.207 0.000 1.187 61 G CA -0.220 44.802 45.100 -0.130 0.000 0.886 61 G HN 0.309 nan 8.290 nan 0.000 0.615 62 G N -0.827 107.698 108.800 -0.459 0.000 2.311 62 G HA2 0.361 4.321 3.960 -0.000 0.000 0.274 62 G HA3 0.361 4.321 3.960 -0.000 0.000 0.274 62 G C -0.005 174.796 174.900 -0.164 0.000 1.511 62 G CA 0.280 45.196 45.100 -0.305 0.000 1.041 62 G HN 0.607 nan 8.290 nan 0.000 0.527 63 K N -0.910 119.386 120.400 -0.174 0.000 2.427 63 K HA 0.543 4.863 4.320 -0.000 0.000 0.252 63 K C -1.068 175.362 176.600 -0.283 0.000 0.931 63 K CA -0.652 55.514 56.287 -0.202 0.000 0.793 63 K CB 1.599 33.932 32.500 -0.279 0.000 1.211 63 K HN 0.334 nan 8.250 nan 0.000 0.426 64 I N 3.372 123.825 120.570 -0.195 0.000 2.460 64 I HA 0.361 4.531 4.170 -0.000 0.000 0.298 64 I C -0.880 175.138 176.117 -0.165 0.000 0.989 64 I CA -0.942 60.296 61.300 -0.104 0.000 1.173 64 I CB 1.039 39.091 38.000 0.086 0.000 1.338 64 I HN 0.426 nan 8.210 nan 0.000 0.456 65 F N 5.846 125.891 119.950 0.159 0.000 2.402 65 F HA 0.437 4.964 4.527 -0.000 0.000 0.355 65 F C 0.311 176.151 175.800 0.066 0.000 1.123 65 F CA -1.063 56.970 58.000 0.056 0.000 1.021 65 F CB 1.191 40.172 39.000 -0.032 0.000 1.160 65 F HN 0.206 nan 8.300 nan 0.000 0.451 66 I N 1.291 121.993 120.570 0.219 0.000 2.310 66 I HA 0.500 4.670 4.170 -0.000 0.000 0.287 66 I C 1.020 177.089 176.117 -0.080 0.000 1.073 66 I CA -0.732 60.621 61.300 0.088 0.000 1.216 66 I CB 1.123 39.228 38.000 0.175 0.000 1.415 66 I HN 0.468 nan 8.210 nan 0.000 0.480 67 R N 4.905 125.279 120.500 -0.210 0.000 2.148 67 R HA 0.164 4.504 4.340 -0.000 0.000 0.227 67 R C 0.810 177.002 176.300 -0.181 0.000 1.103 67 R CA 0.995 56.953 56.100 -0.236 0.000 0.983 67 R CB -0.143 30.005 30.300 -0.253 0.000 0.874 67 R HN 0.884 nan 8.270 nan 0.000 0.451 68 I N -2.698 117.747 120.570 -0.209 0.000 2.488 68 I HA 0.404 4.574 4.170 -0.000 0.000 0.299 68 I C -0.953 175.184 176.117 0.033 0.000 0.984 68 I CA -0.878 60.355 61.300 -0.113 0.000 1.250 68 I CB 1.387 39.278 38.000 -0.181 0.000 1.389 68 I HN -0.190 nan 8.210 nan 0.000 0.488 69 F N 7.011 126.900 119.950 -0.103 0.000 2.562 69 F HA 0.569 5.096 4.527 -0.000 0.000 0.319 69 F C -2.530 173.236 175.800 -0.057 0.000 1.154 69 F CA -2.505 55.450 58.000 -0.074 0.000 0.931 69 F CB 2.224 41.181 39.000 -0.071 0.000 1.198 69 F HN 0.343 nan 8.300 nan 0.000 0.444 70 P HA 0.139 nan 4.420 nan 0.000 0.271 70 P C -0.665 176.298 177.300 -0.561 0.000 1.380 70 P CA 0.157 62.959 63.100 -0.497 0.000 0.992 70 P CB 0.521 31.993 31.700 -0.380 0.000 1.230 71 D N 1.890 122.156 120.400 -0.223 0.000 2.469 71 D HA 0.041 4.681 4.640 -0.000 0.000 0.213 71 D C 0.235 176.574 176.300 0.066 0.000 1.135 71 D CA -0.118 53.853 54.000 -0.049 0.000 0.834 71 D CB 0.473 41.336 40.800 0.105 0.000 1.009 71 D HN 0.266 nan 8.370 nan 0.000 0.507 72 K N 1.687 122.084 120.400 -0.005 0.000 2.234 72 K HA 0.357 4.677 4.320 -0.000 0.000 0.277 72 K C -2.794 173.743 176.600 -0.104 0.000 1.038 72 K CA -1.896 54.338 56.287 -0.089 0.000 0.888 72 K CB 1.491 33.809 32.500 -0.302 0.000 1.091 72 K HN -0.219 nan 8.250 nan 0.000 0.467 73 P HA -0.013 nan 4.420 nan 0.000 0.276 73 P C -1.566 175.553 177.300 -0.302 0.000 1.243 73 P CA -0.124 62.735 63.100 -0.401 0.000 0.768 73 P CB 0.235 31.804 31.700 -0.219 0.000 0.856 74 Y N 3.304 123.322 120.300 -0.470 0.000 2.326 74 Y HA 0.400 4.950 4.550 -0.000 0.000 0.337 74 Y C 0.064 175.850 175.900 -0.191 0.000 1.023 74 Y CA -0.019 57.909 58.100 -0.287 0.000 1.143 74 Y CB 0.823 39.158 38.460 -0.208 0.000 1.183 74 Y HN 0.219 nan 8.280 nan 0.000 0.485 75 T N 6.271 120.468 114.554 -0.594 0.000 2.895 75 T HA 0.498 4.848 4.350 -0.000 0.000 0.283 75 T C -1.326 173.028 174.700 -0.577 0.000 1.014 75 T CA -0.784 61.046 62.100 -0.449 0.000 1.037 75 T CB 0.811 69.525 68.868 -0.257 0.000 1.006 75 T HN 0.536 nan 8.240 nan 0.000 0.468 76 K N 2.496 122.703 120.400 -0.322 0.000 2.619 76 K HA 0.327 4.647 4.320 -0.000 0.000 0.251 76 K C -0.754 175.777 176.600 -0.115 0.000 0.987 76 K CA -0.555 55.599 56.287 -0.221 0.000 0.844 76 K CB 0.919 33.321 32.500 -0.162 0.000 1.237 76 K HN 0.354 nan 8.250 nan 0.000 0.447 77 K N 3.721 124.068 120.400 -0.088 0.000 2.276 77 K HA 0.196 4.516 4.320 -0.000 0.000 0.259 77 K C -2.059 174.519 176.600 -0.037 0.000 1.001 77 K CA -1.434 54.820 56.287 -0.056 0.000 0.927 77 K CB 0.188 32.662 32.500 -0.044 0.000 0.969 77 K HN 0.474 nan 8.250 nan 0.000 0.490 78 P HA -0.033 nan 4.420 nan 0.000 0.273 78 P C -0.436 176.857 177.300 -0.012 0.000 1.258 78 P CA -0.115 62.975 63.100 -0.017 0.000 0.802 78 P CB 0.429 32.121 31.700 -0.014 0.000 1.040 79 L N 0.697 121.917 121.223 -0.006 0.000 2.395 79 L HA 0.103 4.443 4.340 -0.000 0.000 0.269 79 L C 0.697 177.564 176.870 -0.004 0.000 1.133 79 L CA -0.059 54.780 54.840 -0.003 0.000 0.812 79 L CB -0.061 41.999 42.059 0.001 0.000 1.125 79 L HN 0.580 nan 8.230 nan 0.000 0.452 80 E N 0.321 120.519 120.200 -0.003 0.000 2.360 80 E HA -0.217 4.133 4.350 -0.000 0.000 0.238 80 E C -0.698 175.899 176.600 -0.005 0.000 1.186 80 E CA 0.354 56.752 56.400 -0.003 0.000 0.719 80 E CB -1.137 28.562 29.700 -0.002 0.000 1.236 80 E HN 0.391 nan 8.360 nan 0.000 0.386 81 V N -3.072 116.837 119.914 -0.007 0.000 3.019 81 V HA 0.644 4.764 4.120 -0.000 0.000 0.317 81 V C 0.687 176.775 176.094 -0.010 0.000 1.094 81 V CA -1.030 61.265 62.300 -0.009 0.000 1.000 81 V CB 2.066 33.883 31.823 -0.011 0.000 1.060 81 V HN 0.150 nan 8.190 nan 0.000 0.443 82 R N 1.587 122.081 120.500 -0.009 0.000 2.519 82 R HA 0.571 4.911 4.340 -0.000 0.000 0.244 82 R C -0.072 176.221 176.300 -0.012 0.000 1.241 82 R CA -0.964 55.131 56.100 -0.010 0.000 1.120 82 R CB 0.197 30.492 30.300 -0.008 0.000 1.333 82 R HN 0.620 nan 8.270 nan 0.000 0.587 83 M N 0.141 119.734 119.600 -0.012 0.000 2.197 83 M HA 0.243 4.723 4.480 -0.000 0.000 0.305 83 M C 0.835 177.127 176.300 -0.014 0.000 1.162 83 M CA 0.248 55.539 55.300 -0.014 0.000 1.099 83 M CB 0.163 32.756 32.600 -0.012 0.000 1.430 83 M HN 0.856 nan 8.290 nan 0.000 0.481 84 G N 1.085 109.876 108.800 -0.015 0.000 2.828 84 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.463 84 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.463 84 G C -0.447 174.444 174.900 -0.016 0.000 1.394 84 G CA -0.104 44.987 45.100 -0.015 0.000 0.862 84 G HN 0.790 nan 8.290 nan 0.000 0.540 85 K N -1.531 118.860 120.400 -0.015 0.000 3.261 85 K HA 0.294 4.614 4.320 -0.000 0.000 0.272 85 K C 1.356 177.946 176.600 -0.017 0.000 1.212 85 K CA 2.320 58.598 56.287 -0.014 0.000 0.808 85 K CB -1.470 31.022 32.500 -0.013 0.000 1.344 85 K HN 2.849 nan 8.250 nan 0.000 0.517 86 G N -0.377 108.411 108.800 -0.019 0.000 2.781 86 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.683 86 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.683 86 G C -0.490 174.393 174.900 -0.029 0.000 1.390 86 G CA -0.231 44.855 45.100 -0.023 0.000 0.850 86 G HN 0.338 nan 8.290 nan 0.000 0.557 87 K N 0.169 120.549 120.400 -0.033 0.000 2.258 87 K HA 0.537 4.857 4.320 -0.000 0.000 0.264 87 K C 1.519 178.089 176.600 -0.050 0.000 1.007 87 K CA 0.314 56.575 56.287 -0.044 0.000 0.941 87 K CB 0.221 32.693 32.500 -0.047 0.000 0.966 87 K HN 1.061 nan 8.250 nan 0.000 0.480 88 G N 2.036 110.797 108.800 -0.066 0.000 2.486 88 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.272 88 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.272 88 G C -0.432 174.424 174.900 -0.074 0.000 1.426 88 G CA -0.462 44.596 45.100 -0.070 0.000 1.058 88 G HN 0.759 nan 8.290 nan 0.000 0.531 89 N N -2.336 116.318 118.700 -0.076 0.000 2.448 89 N HA 0.459 5.199 4.740 -0.000 0.000 0.274 89 N C -0.530 174.916 175.510 -0.107 0.000 1.239 89 N CA -0.557 52.451 53.050 -0.070 0.000 0.982 89 N CB 1.492 39.951 38.487 -0.046 0.000 1.199 89 N HN 0.222 nan 8.380 nan 0.000 0.576 90 V N 0.871 120.725 119.914 -0.100 0.000 2.407 90 V HA 0.201 4.321 4.120 -0.000 0.000 0.278 90 V C 0.728 176.754 176.094 -0.114 0.000 1.037 90 V CA -0.226 61.980 62.300 -0.156 0.000 0.900 90 V CB 1.286 32.998 31.823 -0.185 0.000 0.983 90 V HN 0.695 nan 8.190 nan 0.000 0.459 91 E N 2.691 122.836 120.200 -0.092 0.000 2.290 91 E HA 0.303 4.653 4.350 -0.000 0.000 0.197 91 E C 0.863 177.476 176.600 0.022 0.000 0.948 91 E CA 0.806 57.213 56.400 0.012 0.000 0.895 91 E CB 1.320 31.083 29.700 0.106 0.000 0.865 91 E HN 0.906 nan 8.360 nan 0.000 0.486 92 G N -0.457 108.311 108.800 -0.054 0.000 2.578 92 G HA2 0.433 4.393 3.960 -0.000 0.000 0.302 92 G HA3 0.433 4.393 3.960 -0.000 0.000 0.302 92 G C -1.918 172.735 174.900 -0.413 0.000 1.243 92 G CA -0.743 44.308 45.100 -0.082 0.000 0.843 92 G HN -0.001 nan 8.290 nan 0.000 0.486 93 Y N -0.565 119.701 120.300 -0.057 0.000 2.457 93 Y HA 0.598 5.148 4.550 -0.000 0.000 0.343 93 Y C 0.319 176.105 175.900 -0.190 0.000 0.994 93 Y CA -0.882 57.138 58.100 -0.133 0.000 1.031 93 Y CB 2.384 40.739 38.460 -0.174 0.000 1.246 93 Y HN 0.569 nan 8.280 nan 0.000 0.449 94 V N -0.462 119.370 119.914 -0.137 0.000 3.019 94 V HA 1.031 5.151 4.120 -0.000 0.000 0.317 94 V C -0.496 175.486 176.094 -0.185 0.000 1.094 94 V CA -1.284 60.909 62.300 -0.178 0.000 1.000 94 V CB 1.693 33.354 31.823 -0.269 0.000 1.060 94 V HN 0.914 nan 8.190 nan 0.000 0.443 95 A N 1.982 124.732 122.820 -0.116 0.000 2.304 95 A HA 0.765 5.085 4.320 -0.000 0.000 0.314 95 A C -0.364 177.204 177.584 -0.027 0.000 1.187 95 A CA -0.662 51.318 52.037 -0.096 0.000 0.810 95 A CB 1.036 19.984 19.000 -0.086 0.000 1.183 95 A HN 1.246 nan 8.150 nan 0.000 0.487 96 V N 2.552 122.452 119.914 -0.023 0.000 2.585 96 V HA 0.267 4.387 4.120 -0.000 0.000 0.296 96 V C 0.032 176.166 176.094 0.066 0.000 1.035 96 V CA 0.055 62.409 62.300 0.091 0.000 1.084 96 V CB 0.844 32.718 31.823 0.085 0.000 0.953 96 V HN 0.565 nan 8.190 nan 0.000 0.483 97 V N 5.711 125.681 119.914 0.093 0.000 2.462 97 V HA 0.365 4.485 4.120 -0.000 0.000 0.288 97 V C 0.008 176.122 176.094 0.033 0.000 1.020 97 V CA -0.953 61.368 62.300 0.036 0.000 0.857 97 V CB 1.367 33.202 31.823 0.019 0.000 1.013 97 V HN 0.875 nan 8.190 nan 0.000 0.431 98 K N 4.258 124.667 120.400 0.015 0.000 2.090 98 K HA 0.525 4.845 4.320 -0.000 0.000 0.249 98 K C -2.680 173.915 176.600 -0.007 0.000 0.995 98 K CA -1.968 54.323 56.287 0.008 0.000 0.914 98 K CB 1.006 33.510 32.500 0.007 0.000 1.057 98 K HN 0.295 nan 8.250 nan 0.000 0.462 99 P HA -0.055 nan 4.420 nan 0.000 0.260 99 P C 0.315 177.602 177.300 -0.020 0.000 1.185 99 P CA 0.974 64.066 63.100 -0.012 0.000 0.763 99 P CB 0.279 31.973 31.700 -0.010 0.000 0.776 100 G N 2.151 110.936 108.800 -0.025 0.000 2.192 100 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.193 100 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.193 100 G C 0.239 175.103 174.900 -0.059 0.000 0.999 100 G CA -0.548 44.529 45.100 -0.039 0.000 0.659 100 G HN 0.647 nan 8.290 nan 0.000 0.503 101 R N 0.744 121.210 120.500 -0.057 0.000 2.390 101 R HA 0.550 4.890 4.340 -0.000 0.000 0.291 101 R C 0.321 176.574 176.300 -0.078 0.000 1.070 101 R CA -0.194 55.858 56.100 -0.080 0.000 1.014 101 R CB 0.945 31.200 30.300 -0.075 0.000 1.007 101 R HN 0.133 nan 8.270 nan 0.000 0.466 102 V N 7.945 127.799 119.914 -0.099 0.000 2.356 102 V HA 0.042 4.162 4.120 -0.000 0.000 0.258 102 V C 1.179 177.201 176.094 -0.121 0.000 1.065 102 V CA 0.132 62.389 62.300 -0.071 0.000 0.935 102 V CB 0.512 32.300 31.823 -0.059 0.000 1.061 102 V HN 0.939 nan 8.190 nan 0.000 0.484 103 M N 3.671 123.189 119.600 -0.136 0.000 2.160 103 M HA 0.170 4.650 4.480 -0.000 0.000 0.264 103 M C -0.025 175.876 176.300 -0.665 0.000 1.073 103 M CA 1.954 57.013 55.300 -0.402 0.000 1.142 103 M CB 0.129 32.506 32.600 -0.372 0.000 1.358 103 M HN 0.444 nan 8.290 nan 0.000 0.422 104 F N -0.499 119.479 119.950 0.047 0.000 2.593 104 F HA 0.495 5.022 4.527 -0.000 0.000 0.320 104 F C -0.481 175.398 175.800 0.132 0.000 1.060 104 F CA -1.000 57.050 58.000 0.082 0.000 0.940 104 F CB 1.668 40.712 39.000 0.072 0.000 1.268 104 F HN -0.146 nan 8.300 nan 0.000 0.475 105 E N 0.975 121.419 120.200 0.406 0.000 2.321 105 E HA 0.636 4.986 4.350 -0.000 0.000 0.278 105 E C -1.737 175.106 176.600 0.405 0.000 0.902 105 E CA -0.894 55.750 56.400 0.406 0.000 0.758 105 E CB 3.130 33.095 29.700 0.441 0.000 1.213 105 E HN 0.437 nan 8.360 nan 0.000 0.426 106 V N -0.768 119.352 119.914 0.344 0.000 2.841 106 V HA 1.021 5.141 4.120 -0.000 0.000 0.310 106 V C -0.731 175.499 176.094 0.227 0.000 1.090 106 V CA -0.662 61.775 62.300 0.228 0.000 0.930 106 V CB 1.450 33.427 31.823 0.258 0.000 1.014 106 V HN 0.764 nan 8.190 nan 0.000 0.425 107 A N 2.096 124.973 122.820 0.095 0.000 2.532 107 A HA 0.971 5.291 4.320 -0.000 0.000 0.290 107 A C 0.696 178.270 177.584 -0.017 0.000 1.143 107 A CA -0.362 51.740 52.037 0.108 0.000 0.728 107 A CB 1.223 20.331 19.000 0.180 0.000 1.317 107 A HN 2.780 nan 8.150 nan 0.000 0.414 108 G N -1.271 107.532 108.800 0.005 0.000 2.225 108 G HA2 0.149 4.109 3.960 -0.000 0.000 0.264 108 G HA3 0.149 4.109 3.960 -0.000 0.000 0.264 108 G C -0.164 174.662 174.900 -0.125 0.000 1.060 108 G CA 0.371 45.440 45.100 -0.052 0.000 0.833 108 G HN 1.750 nan 8.290 nan 0.000 0.498 109 V N -1.176 118.681 119.914 -0.094 0.000 3.178 109 V HA 0.749 4.869 4.120 -0.000 0.000 0.302 109 V C 0.692 176.752 176.094 -0.058 0.000 1.262 109 V CA -0.372 61.834 62.300 -0.157 0.000 1.030 109 V CB 1.692 33.305 31.823 -0.350 0.000 1.074 109 V HN 0.795 nan 8.190 nan 0.000 0.438 110 T N 0.037 114.555 114.554 -0.061 0.000 2.937 110 T HA 0.027 4.377 4.350 -0.000 0.000 0.316 110 T C 1.169 175.817 174.700 -0.088 0.000 1.079 110 T CA 0.941 63.023 62.100 -0.029 0.000 1.131 110 T CB 0.674 69.532 68.868 -0.016 0.000 1.000 110 T HN 0.976 nan 8.240 nan 0.000 0.549 111 E N 1.940 122.099 120.200 -0.069 0.000 2.130 111 E HA -0.238 4.112 4.350 -0.000 0.000 0.196 111 E C 1.790 178.228 176.600 -0.271 0.000 0.998 111 E CA 1.863 58.116 56.400 -0.245 0.000 0.806 111 E CB -0.081 29.617 29.700 -0.002 0.000 0.738 111 E HN 0.912 nan 8.360 nan 0.000 0.459 112 E N 0.076 120.209 120.200 -0.111 0.000 2.077 112 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 112 E C 2.117 178.679 176.600 -0.063 0.000 0.989 112 E CA 1.090 57.450 56.400 -0.067 0.000 0.800 112 E CB 0.033 29.729 29.700 -0.007 0.000 0.746 112 E HN 0.358 nan 8.360 nan 0.000 0.452 113 Q N -0.490 119.289 119.800 -0.035 0.000 2.291 113 Q HA -0.085 4.255 4.340 -0.000 0.000 0.205 113 Q C 1.914 177.888 176.000 -0.044 0.000 0.970 113 Q CA 0.870 56.698 55.803 0.041 0.000 0.876 113 Q CB 0.113 28.923 28.738 0.120 0.000 0.935 113 Q HN 0.313 nan 8.270 nan 0.000 0.455 114 A N 0.666 123.378 122.820 -0.179 0.000 1.843 114 A HA -0.133 4.187 4.320 -0.000 0.000 0.213 114 A C 2.022 179.481 177.584 -0.208 0.000 1.202 114 A CA 0.843 52.755 52.037 -0.208 0.000 0.607 114 A CB -0.310 18.340 19.000 -0.584 0.000 0.847 114 A HN 0.187 nan 8.150 nan 0.000 0.445 115 M N -0.487 118.950 119.600 -0.271 0.000 2.110 115 M HA -0.217 4.263 4.480 -0.000 0.000 0.257 115 M C 2.033 178.264 176.300 -0.117 0.000 1.071 115 M CA 2.263 57.474 55.300 -0.148 0.000 1.096 115 M CB -1.461 31.070 32.600 -0.115 0.000 1.300 115 M HN 0.530 nan 8.290 nan 0.000 0.411 116 E N 0.162 120.278 120.200 -0.139 0.000 2.153 116 E HA -0.057 4.293 4.350 -0.000 0.000 0.194 116 E C 1.914 178.317 176.600 -0.329 0.000 0.988 116 E CA 1.643 57.953 56.400 -0.149 0.000 0.811 116 E CB -0.204 29.471 29.700 -0.042 0.000 0.746 116 E HN 0.428 nan 8.360 nan 0.000 0.466 117 A N 0.339 122.865 122.820 -0.491 0.000 1.873 117 A HA -0.113 4.207 4.320 -0.000 0.000 0.215 117 A C 2.279 179.702 177.584 -0.268 0.000 1.186 117 A CA 1.393 53.114 52.037 -0.527 0.000 0.616 117 A CB -0.737 18.040 19.000 -0.372 0.000 0.823 117 A HN 0.328 nan 8.150 nan 0.000 0.442 118 L N -1.130 120.003 121.223 -0.151 0.000 2.141 118 L HA -0.135 4.205 4.340 -0.000 0.000 0.209 118 L C 2.759 179.583 176.870 -0.077 0.000 1.094 118 L CA 1.398 56.184 54.840 -0.090 0.000 0.763 118 L CB -0.477 41.584 42.059 0.003 0.000 0.908 118 L HN 0.461 nan 8.230 nan 0.000 0.437 119 R N 0.640 121.104 120.500 -0.060 0.000 2.091 119 R HA -0.184 4.156 4.340 -0.000 0.000 0.238 119 R C 2.208 178.544 176.300 0.059 0.000 1.136 119 R CA 1.415 57.511 56.100 -0.007 0.000 0.959 119 R CB -0.005 30.314 30.300 0.032 0.000 0.856 119 R HN 0.235 nan 8.270 nan 0.000 0.437 120 I N 0.812 121.397 120.570 0.026 0.000 2.315 120 I HA -0.146 4.024 4.170 -0.000 0.000 0.248 120 I C 2.514 178.633 176.117 0.003 0.000 1.117 120 I CA 1.239 62.575 61.300 0.060 0.000 1.404 120 I CB -1.660 36.331 38.000 -0.016 0.000 1.071 120 I HN 0.215 nan 8.210 nan 0.000 0.419 121 A N 1.389 124.145 122.820 -0.108 0.000 1.877 121 A HA -0.100 4.220 4.320 -0.000 0.000 0.216 121 A C 2.488 180.015 177.584 -0.096 0.000 1.186 121 A CA 1.888 53.813 52.037 -0.187 0.000 0.620 121 A CB -1.382 17.394 19.000 -0.373 0.000 0.822 121 A HN 0.425 nan 8.150 nan 0.000 0.443 122 G N -2.221 106.532 108.800 -0.079 0.000 2.509 122 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.218 122 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.218 122 G C 1.378 176.200 174.900 -0.129 0.000 1.124 122 G CA 0.904 45.951 45.100 -0.089 0.000 0.776 122 G HN 0.675 nan 8.290 nan 0.000 0.547 123 H N 0.137 119.191 119.070 -0.027 0.000 2.535 123 H HA 0.112 4.668 4.556 -0.000 0.000 0.273 123 H C 1.708 177.024 175.328 -0.021 0.000 0.983 123 H CA 0.773 56.808 56.048 -0.021 0.000 1.238 123 H CB 0.530 30.276 29.762 -0.026 0.000 1.412 123 H HN 0.220 nan 8.280 nan 0.000 0.562 124 K N 0.516 120.957 120.400 0.068 0.000 2.367 124 K HA 0.195 4.515 4.320 -0.000 0.000 0.194 124 K C 0.627 177.245 176.600 0.031 0.000 1.027 124 K CA 0.039 56.346 56.287 0.034 0.000 1.075 124 K CB 0.855 33.353 32.500 -0.003 0.000 0.845 124 K HN 0.185 nan 8.250 nan 0.000 0.529 125 L N 3.302 124.543 121.223 0.030 0.000 2.325 125 L HA 0.213 4.553 4.340 -0.000 0.000 0.279 125 L C -1.311 175.574 176.870 0.025 0.000 1.054 125 L CA -1.724 53.142 54.840 0.043 0.000 0.804 125 L CB 1.196 43.296 42.059 0.069 0.000 1.200 125 L HN -0.168 nan 8.230 nan 0.000 0.436 126 P HA -0.015 nan 4.420 nan 0.000 0.251 126 P C -0.186 177.115 177.300 0.001 0.000 1.251 126 P CA 0.852 63.957 63.100 0.009 0.000 0.763 126 P CB -0.101 31.603 31.700 0.007 0.000 1.067 127 I N -4.666 115.906 120.570 0.003 0.000 3.550 127 I HA 0.539 4.709 4.170 -0.000 0.000 0.307 127 I C -1.025 175.082 176.117 -0.017 0.000 1.178 127 I CA -1.835 59.461 61.300 -0.005 0.000 1.001 127 I CB 1.671 39.672 38.000 0.001 0.000 1.360 127 I HN -0.449 nan 8.210 nan 0.000 0.477 128 K N 0.891 121.281 120.400 -0.016 0.000 2.110 128 K HA 0.619 4.939 4.320 -0.000 0.000 0.263 128 K C -0.597 175.994 176.600 -0.015 0.000 0.975 128 K CA -0.485 55.787 56.287 -0.026 0.000 0.895 128 K CB 1.890 34.379 32.500 -0.019 0.000 1.060 128 K HN 0.825 nan 8.250 nan 0.000 0.448 129 T N -1.309 113.231 114.554 -0.023 0.000 2.773 129 T HA 0.583 4.933 4.350 -0.000 0.000 0.278 129 T C -0.998 173.706 174.700 0.006 0.000 1.011 129 T CA -0.982 61.119 62.100 0.001 0.000 1.014 129 T CB 1.859 70.731 68.868 0.006 0.000 1.293 129 T HN 0.521 nan 8.240 nan 0.000 0.554 130 K N -0.068 120.349 120.400 0.029 0.000 2.578 130 K HA 0.578 4.898 4.320 -0.000 0.000 0.269 130 K C -1.778 174.864 176.600 0.069 0.000 0.941 130 K CA -0.851 55.460 56.287 0.040 0.000 0.847 130 K CB 1.963 34.484 32.500 0.036 0.000 1.397 130 K HN 0.744 nan 8.250 nan 0.000 0.422 131 I N 3.131 123.753 120.570 0.087 0.000 2.648 131 I HA 0.564 4.734 4.170 -0.000 0.000 0.304 131 I C 0.090 176.308 176.117 0.169 0.000 1.009 131 I CA -1.133 60.248 61.300 0.134 0.000 1.114 131 I CB 1.746 39.825 38.000 0.131 0.000 1.293 131 I HN 0.473 nan 8.210 nan 0.000 0.449 132 V N 1.557 121.608 119.914 0.228 0.000 3.103 132 V HA 0.626 4.746 4.120 -0.000 0.000 0.311 132 V C -0.176 176.067 176.094 0.248 0.000 1.322 132 V CA -0.722 61.733 62.300 0.257 0.000 1.063 132 V CB 2.135 34.119 31.823 0.268 0.000 1.090 132 V HN 0.866 nan 8.190 nan 0.000 0.462 133 R N -0.919 119.702 120.500 0.202 0.000 1.836 133 R HA 0.608 4.948 4.340 -0.000 0.000 0.128 133 R C 0.372 176.534 176.300 -0.230 0.000 2.038 133 R CA -0.339 55.695 56.100 -0.110 0.000 1.737 133 R CB 0.628 30.835 30.300 -0.156 0.000 1.399 133 R HN 0.727 nan 8.270 nan 0.000 0.485 134 R N 0.653 120.751 120.500 -0.670 0.000 2.512 134 R HA 0.032 4.372 4.340 -0.000 0.000 0.191 134 R C -0.729 175.015 176.300 -0.926 0.000 0.622 134 R CA 0.052 55.623 56.100 -0.882 0.000 0.844 134 R CB 0.296 30.390 30.300 -0.343 0.000 1.228 134 R HN 0.505 nan 8.270 nan 0.000 0.587 135 D N 0.938 120.658 120.400 -1.134 0.000 1.966 135 D HA -0.103 4.537 4.640 -0.000 0.000 0.256 135 D C 1.399 177.522 176.300 -0.295 0.000 0.991 135 D CA 0.899 54.589 54.000 -0.517 0.000 0.928 135 D CB -0.143 40.489 40.800 -0.279 0.000 1.166 135 D HN 0.161 nan 8.370 nan 0.000 0.469 136 A N -0.119 122.666 122.820 -0.059 0.000 2.259 136 A HA -0.013 4.307 4.320 -0.000 0.000 0.208 136 A C 0.693 178.402 177.584 0.209 0.000 1.201 136 A CA -0.269 51.821 52.037 0.089 0.000 0.824 136 A CB -1.215 17.864 19.000 0.132 0.000 0.838 136 A HN 0.390 nan 8.150 nan 0.000 0.485 137 Y N 1.288 121.553 120.300 -0.057 0.000 3.096 137 Y HA 0.083 4.633 4.550 -0.000 0.000 0.377 137 Y C -0.537 175.225 175.900 -0.231 0.000 1.107 137 Y CA -0.650 57.388 58.100 -0.104 0.000 2.045 137 Y CB -0.361 38.087 38.460 -0.019 0.000 2.203 137 Y HN 0.332 nan 8.280 nan 0.000 0.408 138 D N 1.223 121.562 120.400 -0.102 0.000 2.468 138 D HA 0.095 4.735 4.640 -0.000 0.000 0.272 138 D C -0.000 176.182 176.300 -0.196 0.000 1.221 138 D CA -0.176 53.724 54.000 -0.167 0.000 0.860 138 D CB 1.139 41.878 40.800 -0.102 0.000 1.190 138 D HN 0.381 nan 8.370 nan 0.000 0.509 139 E N 0.438 120.425 120.200 -0.356 0.000 2.419 139 E HA 0.246 4.596 4.350 -0.000 0.000 0.190 139 E C 0.273 176.776 176.600 -0.162 0.000 1.040 139 E CA -0.130 56.123 56.400 -0.245 0.000 0.900 139 E CB 0.672 30.195 29.700 -0.295 0.000 1.054 139 E HN 0.485 nan 8.360 nan 0.000 0.462 140 A N 0.000 122.722 122.820 -0.163 0.000 2.254 140 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 140 A CA 0.000 51.975 52.037 -0.103 0.000 0.836 140 A CB 0.000 18.932 19.000 -0.114 0.000 0.831 140 A HN 0.000 nan 8.150 nan 0.000 0.486