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 3d5b_1_Q DATA FIRST_RESID 6 DATA SEQUENCE RMKYRKQQRG RLKGATKGGD YVAFGDFGLV ALEPAWITAQ QIEAARVAMV DATA SEQUENCE RHFRRGGKIF IRIFPDKPYT KKPLEVRMGK GKGNVEGYVA VVKPGRVMFE DATA SEQUENCE VAGVTEEQAM EALRIAGHKL PIKTKIVRRD AYDEAQ 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.279 176.300 -0.036 0.000 0.893 6 R CA 0.000 56.066 56.100 -0.056 0.000 0.921 6 R CB 0.000 30.203 30.300 -0.161 0.000 0.687 7 M N 1.269 120.850 119.600 -0.033 0.000 2.638 7 M HA 0.175 4.655 4.480 -0.000 0.000 0.140 7 M C -1.787 174.524 176.300 0.019 0.000 0.876 7 M CA 0.020 55.322 55.300 0.003 0.000 0.677 7 M CB 0.314 32.921 32.600 0.010 0.000 2.797 7 M HN 0.754 nan 8.290 nan 0.000 0.339 8 K N 2.826 123.251 120.400 0.042 0.000 2.836 8 K HA 0.439 4.759 4.320 -0.000 0.000 0.269 8 K C -1.194 175.552 176.600 0.243 0.000 2.221 8 K CA -0.065 56.278 56.287 0.094 0.000 1.199 8 K CB 0.905 33.396 32.500 -0.015 0.000 2.572 8 K HN 0.604 nan 8.250 nan 0.000 0.395 9 Y N -0.116 120.199 120.300 0.025 0.000 2.609 9 Y HA 0.529 5.079 4.550 -0.000 0.000 0.336 9 Y C 0.625 176.550 175.900 0.042 0.000 1.129 9 Y CA -1.635 56.483 58.100 0.029 0.000 1.040 9 Y CB 0.894 39.365 38.460 0.018 0.000 1.310 9 Y HN 0.019 nan 8.280 nan 0.000 0.460 10 R N 1.694 122.311 120.500 0.195 0.000 2.383 10 R HA -0.192 4.148 4.340 -0.000 0.000 0.213 10 R C -0.318 176.006 176.300 0.039 0.000 1.056 10 R CA 1.908 58.071 56.100 0.106 0.000 0.805 10 R CB -1.229 29.133 30.300 0.103 0.000 0.844 10 R HN 0.844 nan 8.270 nan 0.000 0.417 11 K N 0.568 120.981 120.400 0.022 0.000 2.245 11 K HA 0.444 4.764 4.320 -0.000 0.000 0.234 11 K C 0.054 176.611 176.600 -0.070 0.000 1.021 11 K CA -0.602 55.668 56.287 -0.029 0.000 0.898 11 K CB 1.312 33.800 32.500 -0.020 0.000 1.163 11 K HN 0.127 nan 8.250 nan 0.000 0.459 12 Q N 0.233 119.983 119.800 -0.083 0.000 2.534 12 Q HA 0.157 4.497 4.340 -0.000 0.000 0.290 12 Q C -1.285 174.671 176.000 -0.074 0.000 0.991 12 Q CA -0.852 54.898 55.803 -0.088 0.000 0.783 12 Q CB 2.495 31.165 28.738 -0.114 0.000 1.470 12 Q HN 0.393 nan 8.270 nan 0.000 0.406 13 Q N 0.257 120.031 119.800 -0.044 0.000 2.697 13 Q HA 0.074 4.414 4.340 -0.000 0.000 0.196 13 Q C 0.597 176.595 176.000 -0.004 0.000 1.121 13 Q CA 0.774 56.570 55.803 -0.012 0.000 1.151 13 Q CB 0.590 29.337 28.738 0.015 0.000 1.250 13 Q HN 0.412 nan 8.270 nan 0.000 0.658 14 R N -0.410 120.130 120.500 0.068 0.000 2.048 14 R HA 0.325 4.665 4.340 -0.000 0.000 0.221 14 R C -0.259 176.218 176.300 0.295 0.000 1.174 14 R CA 0.972 57.194 56.100 0.203 0.000 0.971 14 R CB -0.525 29.907 30.300 0.219 0.000 0.863 14 R HN 0.860 nan 8.270 nan 0.000 0.439 15 G N 1.578 110.490 108.800 0.187 0.000 3.276 15 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.679 15 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.679 15 G C -0.541 174.471 174.900 0.185 0.000 0.911 15 G CA 0.192 45.390 45.100 0.163 0.000 0.797 15 G HN 0.359 nan 8.290 nan 0.000 0.503 16 R N 1.081 121.637 120.500 0.094 0.000 2.822 16 R HA 0.496 4.836 4.340 -0.000 0.000 0.277 16 R C 0.617 176.943 176.300 0.042 0.000 1.102 16 R CA -0.374 55.748 56.100 0.037 0.000 1.207 16 R CB 0.125 30.431 30.300 0.010 0.000 1.139 16 R HN 0.537 nan 8.270 nan 0.000 0.557 17 L N 3.314 124.527 121.223 -0.017 0.000 2.435 17 L HA 0.331 4.671 4.340 -0.000 0.000 0.253 17 L C 0.385 177.247 176.870 -0.013 0.000 1.087 17 L CA -0.540 54.294 54.840 -0.010 0.000 0.950 17 L CB 0.965 42.981 42.059 -0.071 0.000 1.304 17 L HN 0.622 nan 8.230 nan 0.000 0.453 18 K N 1.049 121.452 120.400 0.005 0.000 2.797 18 K HA 0.186 4.506 4.320 -0.000 0.000 0.307 18 K C 1.014 177.613 176.600 -0.002 0.000 1.072 18 K CA 0.105 56.393 56.287 0.001 0.000 0.981 18 K CB 0.135 32.641 32.500 0.009 0.000 1.078 18 K HN 0.540 nan 8.250 nan 0.000 0.459 19 G N -0.335 108.465 108.800 -0.000 0.000 2.568 19 G HA2 0.110 4.070 3.960 -0.000 0.000 0.231 19 G HA3 0.110 4.070 3.960 -0.000 0.000 0.231 19 G C 0.163 175.063 174.900 -0.000 0.000 1.261 19 G CA 0.227 45.326 45.100 -0.002 0.000 0.855 19 G HN 0.569 nan 8.290 nan 0.000 0.576 20 A N 1.842 124.660 122.820 -0.004 0.000 2.604 20 A HA 0.349 4.669 4.320 -0.000 0.000 0.248 20 A C 1.815 179.398 177.584 -0.002 0.000 1.466 20 A CA 0.796 52.830 52.037 -0.004 0.000 1.222 20 A CB -1.145 17.850 19.000 -0.009 0.000 0.945 20 A HN 1.011 nan 8.150 nan 0.000 0.600 21 T N -1.115 113.440 114.554 0.002 0.000 5.569 21 T HA -0.111 4.239 4.350 -0.000 0.000 0.221 21 T C 1.566 176.268 174.700 0.003 0.000 0.898 21 T CA 1.042 63.145 62.100 0.005 0.000 1.651 21 T CB -0.196 68.677 68.868 0.009 0.000 1.047 21 T HN 0.268 nan 8.240 nan 0.000 0.263 22 K N 1.732 122.136 120.400 0.006 0.000 2.362 22 K HA -0.041 4.279 4.320 -0.000 0.000 0.202 22 K C 1.550 178.143 176.600 -0.011 0.000 1.045 22 K CA 0.903 57.191 56.287 0.001 0.000 0.936 22 K CB -1.137 31.368 32.500 0.008 0.000 0.747 22 K HN 0.719 nan 8.250 nan 0.000 0.467 23 G N 1.008 109.805 108.800 -0.005 0.000 2.852 23 G HA2 0.339 4.299 3.960 -0.000 0.000 0.280 23 G HA3 0.339 4.299 3.960 -0.000 0.000 0.280 23 G C -0.069 174.816 174.900 -0.025 0.000 0.731 23 G CA 0.379 45.473 45.100 -0.010 0.000 2.037 23 G HN 0.281 nan 8.290 nan 0.000 0.560 24 G N 0.993 109.764 108.800 -0.048 0.000 2.226 24 G HA2 0.380 4.340 3.960 -0.000 0.000 0.257 24 G HA3 0.380 4.340 3.960 -0.000 0.000 0.257 24 G C -0.953 173.886 174.900 -0.101 0.000 1.732 24 G CA -0.592 44.472 45.100 -0.060 0.000 0.914 24 G HN 0.247 nan 8.290 nan 0.000 0.742 25 D N -0.384 119.915 120.400 -0.168 0.000 3.576 25 D HA 0.537 5.177 4.640 -0.000 0.000 0.159 25 D C -0.362 175.807 176.300 -0.219 0.000 1.244 25 D CA 0.603 54.367 54.000 -0.393 0.000 1.449 25 D CB 0.615 40.968 40.800 -0.744 0.000 1.315 25 D HN 0.742 nan 8.370 nan 0.000 0.294 26 Y N -1.756 118.529 120.300 -0.025 0.000 2.702 26 Y HA 0.462 5.012 4.550 -0.000 0.000 0.336 26 Y C -0.971 174.904 175.900 -0.042 0.000 1.203 26 Y CA -1.407 56.674 58.100 -0.032 0.000 1.072 26 Y CB 0.637 39.073 38.460 -0.039 0.000 1.327 26 Y HN -0.116 nan 8.280 nan 0.000 0.456 27 V N 2.278 122.298 119.914 0.177 0.000 2.364 27 V HA 0.392 4.512 4.120 -0.000 0.000 0.252 27 V C 0.890 177.001 176.094 0.029 0.000 1.075 27 V CA 0.752 63.102 62.300 0.084 0.000 1.033 27 V CB -0.371 31.489 31.823 0.061 0.000 1.116 27 V HN 1.065 nan 8.190 nan 0.000 0.488 28 A N 4.789 127.551 122.820 -0.097 0.000 1.943 28 A HA 0.380 4.700 4.320 -0.000 0.000 0.213 28 A C 0.639 177.740 177.584 -0.804 0.000 1.181 28 A CA 0.792 52.544 52.037 -0.474 0.000 0.653 28 A CB 0.070 18.609 19.000 -0.767 0.000 0.833 28 A HN 0.583 nan 8.150 nan 0.000 0.451 29 F N -2.484 117.346 119.950 -0.200 0.000 2.661 29 F HA 0.638 5.165 4.527 -0.000 0.000 0.347 29 F C 1.187 176.844 175.800 -0.237 0.000 1.086 29 F CA -0.585 57.178 58.000 -0.394 0.000 1.016 29 F CB 0.104 38.476 39.000 -1.046 0.000 1.368 29 F HN 0.484 nan 8.300 nan 0.000 0.505 30 G N 0.853 109.698 108.800 0.075 0.000 2.601 30 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.261 30 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.261 30 G C -0.215 174.739 174.900 0.090 0.000 1.289 30 G CA 0.551 45.796 45.100 0.241 0.000 0.920 30 G HN 0.638 nan 8.290 nan 0.000 0.571 31 D N -1.259 119.178 120.400 0.061 0.000 2.932 31 D HA 0.265 4.905 4.640 -0.000 0.000 0.294 31 D C 0.921 177.026 176.300 -0.325 0.000 1.119 31 D CA 0.689 54.575 54.000 -0.189 0.000 0.980 31 D CB 0.199 40.820 40.800 -0.297 0.000 1.361 31 D HN 0.224 nan 8.370 nan 0.000 0.466 32 F N 0.579 120.586 119.950 0.095 0.000 2.457 32 F HA 0.646 5.173 4.527 -0.000 0.000 0.330 32 F C 1.051 176.923 175.800 0.120 0.000 1.069 32 F CA -0.605 57.449 58.000 0.090 0.000 1.009 32 F CB 1.955 40.998 39.000 0.071 0.000 1.276 32 F HN -0.171 nan 8.300 nan 0.000 0.492 33 G N 0.369 109.358 108.800 0.314 0.000 2.690 33 G HA2 0.609 4.569 3.960 -0.000 0.000 0.291 33 G HA3 0.609 4.569 3.960 -0.000 0.000 0.291 33 G C -2.609 172.408 174.900 0.195 0.000 1.403 33 G CA -0.689 44.549 45.100 0.230 0.000 0.864 33 G HN 0.491 nan 8.290 nan 0.000 0.480 34 L N 1.245 122.577 121.223 0.182 0.000 2.349 34 L HA 0.759 5.099 4.340 -0.000 0.000 0.278 34 L C -0.503 176.419 176.870 0.086 0.000 0.996 34 L CA -0.953 53.980 54.840 0.156 0.000 0.825 34 L CB 1.589 43.804 42.059 0.260 0.000 1.243 34 L HN 0.519 nan 8.230 nan 0.000 0.412 35 V N 4.946 124.894 119.914 0.057 0.000 2.667 35 V HA 0.929 5.049 4.120 -0.000 0.000 0.308 35 V C -0.017 176.083 176.094 0.011 0.000 1.048 35 V CA -0.162 62.150 62.300 0.020 0.000 0.928 35 V CB 1.891 33.723 31.823 0.016 0.000 1.004 35 V HN 0.988 nan 8.190 nan 0.000 0.444 36 A N 5.209 128.026 122.820 -0.005 0.000 2.316 36 A HA 0.685 5.005 4.320 -0.000 0.000 0.284 36 A C 0.369 177.948 177.584 -0.009 0.000 1.115 36 A CA -0.443 51.590 52.037 -0.006 0.000 0.812 36 A CB 0.925 19.918 19.000 -0.013 0.000 1.064 36 A HN 0.988 nan 8.150 nan 0.000 0.489 37 L N -0.020 121.197 121.223 -0.009 0.000 2.609 37 L HA 0.242 4.582 4.340 -0.000 0.000 0.230 37 L C 0.617 177.478 176.870 -0.015 0.000 1.064 37 L CA 0.480 55.313 54.840 -0.011 0.000 0.873 37 L CB 0.006 42.059 42.059 -0.011 0.000 1.139 37 L HN 0.714 nan 8.230 nan 0.000 0.490 38 E N 0.980 121.170 120.200 -0.016 0.000 2.263 38 E HA 0.363 4.713 4.350 -0.000 0.000 0.264 38 E C -2.517 174.068 176.600 -0.025 0.000 0.923 38 E CA -2.088 54.298 56.400 -0.022 0.000 0.802 38 E CB 1.998 31.683 29.700 -0.025 0.000 1.228 38 E HN -0.151 nan 8.360 nan 0.000 0.417 39 P HA 0.457 nan 4.420 nan 0.000 0.298 39 P C -1.470 175.787 177.300 -0.073 0.000 1.314 39 P CA -0.249 62.826 63.100 -0.042 0.000 0.854 39 P CB 1.554 33.225 31.700 -0.047 0.000 1.019 40 A N 2.608 125.394 122.820 -0.057 0.000 2.515 40 A HA 0.542 4.862 4.320 -0.000 0.000 0.292 40 A C -1.808 175.805 177.584 0.048 0.000 1.065 40 A CA -0.727 51.248 52.037 -0.103 0.000 0.641 40 A CB 0.506 19.466 19.000 -0.068 0.000 1.306 40 A HN 0.314 nan 8.150 nan 0.000 0.441 41 W N 0.534 121.842 121.300 0.013 0.000 2.322 41 W HA 0.559 5.219 4.660 -0.000 0.000 0.307 41 W C -0.643 175.867 176.519 -0.015 0.000 1.220 41 W CA -0.837 56.516 57.345 0.012 0.000 1.210 41 W CB 0.720 30.207 29.460 0.045 0.000 1.223 41 W HN 0.347 nan 8.180 nan 0.000 0.511 42 I N 3.096 123.783 120.570 0.196 0.000 2.331 42 I HA 0.113 4.283 4.170 -0.000 0.000 0.292 42 I C 1.063 177.205 176.117 0.041 0.000 0.998 42 I CA -0.508 60.845 61.300 0.088 0.000 1.267 42 I CB 0.933 38.961 38.000 0.047 0.000 1.386 42 I HN 0.267 nan 8.210 nan 0.000 0.476 43 T N 2.897 117.456 114.554 0.008 0.000 2.913 43 T HA 0.534 4.884 4.350 -0.000 0.000 0.287 43 T C 1.281 175.962 174.700 -0.032 0.000 1.008 43 T CA -0.179 61.895 62.100 -0.043 0.000 1.067 43 T CB 1.360 70.174 68.868 -0.090 0.000 0.996 43 T HN 0.610 nan 8.240 nan 0.000 0.513 44 A N 2.214 125.008 122.820 -0.044 0.000 1.883 44 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 44 A C 2.493 180.063 177.584 -0.024 0.000 1.186 44 A CA 1.746 53.756 52.037 -0.045 0.000 0.624 44 A CB -0.927 18.055 19.000 -0.030 0.000 0.822 44 A HN 0.953 nan 8.150 nan 0.000 0.444 45 Q N -0.127 119.658 119.800 -0.026 0.000 2.234 45 Q HA -0.268 4.072 4.340 -0.000 0.000 0.206 45 Q C 1.812 177.811 176.000 -0.002 0.000 0.980 45 Q CA 1.866 57.658 55.803 -0.018 0.000 0.869 45 Q CB -0.640 28.081 28.738 -0.028 0.000 0.912 45 Q HN 0.842 nan 8.270 nan 0.000 0.436 46 Q N 0.190 119.995 119.800 0.009 0.000 2.083 46 Q HA -0.046 4.294 4.340 -0.000 0.000 0.198 46 Q C 2.189 178.245 176.000 0.094 0.000 0.969 46 Q CA 0.928 56.757 55.803 0.043 0.000 0.838 46 Q CB -0.074 28.693 28.738 0.048 0.000 0.900 46 Q HN 0.285 nan 8.270 nan 0.000 0.436 47 I N 0.976 121.606 120.570 0.100 0.000 2.069 47 I HA -0.320 3.850 4.170 -0.000 0.000 0.237 47 I C 2.422 178.610 176.117 0.118 0.000 1.053 47 I CA 1.678 63.088 61.300 0.182 0.000 1.311 47 I CB -0.376 37.679 38.000 0.093 0.000 1.030 47 I HN 0.169 nan 8.210 nan 0.000 0.398 48 E N 0.994 121.220 120.200 0.043 0.000 2.070 48 E HA -0.252 4.098 4.350 -0.000 0.000 0.197 48 E C 2.151 178.737 176.600 -0.023 0.000 1.004 48 E CA 1.862 58.265 56.400 0.005 0.000 0.805 48 E CB -0.476 29.220 29.700 -0.006 0.000 0.744 48 E HN 0.418 nan 8.360 nan 0.000 0.451 49 A N 0.850 123.662 122.820 -0.013 0.000 1.903 49 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 49 A C 2.501 180.044 177.584 -0.068 0.000 1.191 49 A CA 2.848 54.868 52.037 -0.029 0.000 0.638 49 A CB -1.279 17.716 19.000 -0.008 0.000 0.823 49 A HN 0.456 nan 8.150 nan 0.000 0.451 50 A N -0.643 122.125 122.820 -0.086 0.000 1.929 50 A HA -0.073 4.247 4.320 -0.000 0.000 0.216 50 A C 2.200 179.573 177.584 -0.353 0.000 1.176 50 A CA 1.602 53.493 52.037 -0.244 0.000 0.628 50 A CB -0.483 18.303 19.000 -0.356 0.000 0.816 50 A HN 0.630 nan 8.150 nan 0.000 0.444 51 R N -0.264 120.085 120.500 -0.251 0.000 2.096 51 R HA -0.130 4.210 4.340 -0.000 0.000 0.229 51 R C 2.051 178.250 176.300 -0.169 0.000 1.134 51 R CA 2.176 58.160 56.100 -0.193 0.000 0.917 51 R CB -0.944 29.320 30.300 -0.059 0.000 0.832 51 R HN 0.266 nan 8.270 nan 0.000 0.430 52 V N 1.163 121.006 119.914 -0.119 0.000 2.278 52 V HA -0.281 3.839 4.120 -0.000 0.000 0.251 52 V C 2.398 178.405 176.094 -0.146 0.000 1.062 52 V CA 2.440 64.672 62.300 -0.113 0.000 1.038 52 V CB -0.835 30.942 31.823 -0.077 0.000 0.646 52 V HN 0.629 nan 8.190 nan 0.000 0.447 53 A N -0.855 121.881 122.820 -0.141 0.000 1.892 53 A HA -0.300 4.020 4.320 -0.000 0.000 0.218 53 A C 2.194 179.662 177.584 -0.194 0.000 1.188 53 A CA 2.755 54.712 52.037 -0.134 0.000 0.631 53 A CB -0.692 18.242 19.000 -0.110 0.000 0.822 53 A HN 0.631 nan 8.150 nan 0.000 0.447 54 M N -0.246 119.198 119.600 -0.259 0.000 2.126 54 M HA -0.150 4.330 4.480 -0.000 0.000 0.259 54 M C 2.229 178.128 176.300 -0.669 0.000 1.073 54 M CA 2.423 57.512 55.300 -0.352 0.000 1.103 54 M CB -0.517 31.923 32.600 -0.267 0.000 1.284 54 M HN 0.510 nan 8.290 nan 0.000 0.420 55 V N -0.935 118.682 119.914 -0.496 0.000 2.469 55 V HA -0.272 3.848 4.120 -0.000 0.000 0.251 55 V C 2.202 178.017 176.094 -0.465 0.000 1.064 55 V CA 2.386 64.378 62.300 -0.514 0.000 1.066 55 V CB -0.859 30.842 31.823 -0.204 0.000 0.667 55 V HN 0.590 nan 8.190 nan 0.000 0.461 56 R N -1.039 119.272 120.500 -0.315 0.000 2.090 56 R HA -0.114 4.226 4.340 -0.000 0.000 0.228 56 R C 2.509 178.681 176.300 -0.213 0.000 1.110 56 R CA 1.365 57.341 56.100 -0.206 0.000 0.973 56 R CB -0.605 29.614 30.300 -0.135 0.000 0.869 56 R HN 0.858 nan 8.270 nan 0.000 0.440 57 H N 0.692 119.542 119.070 -0.367 0.000 2.280 57 H HA -0.196 4.360 4.556 -0.000 0.000 0.294 57 H C -0.038 175.186 175.328 -0.172 0.000 1.064 57 H CA 1.925 57.820 56.048 -0.256 0.000 1.208 57 H CB -0.402 29.218 29.762 -0.238 0.000 1.365 57 H HN 0.131 nan 8.280 nan 0.000 0.511 58 F N 2.946 122.957 119.950 0.101 0.000 2.567 58 F HA 0.319 4.846 4.527 -0.000 0.000 0.352 58 F C 0.508 176.304 175.800 -0.007 0.000 1.229 58 F CA -1.092 56.919 58.000 0.018 0.000 1.228 58 F CB -0.555 38.531 39.000 0.144 0.000 1.568 58 F HN 0.053 nan 8.300 nan 0.000 0.634 59 R N 1.224 121.736 120.500 0.020 0.000 2.587 59 R HA 0.056 4.396 4.340 -0.000 0.000 0.268 59 R C 0.068 176.420 176.300 0.088 0.000 0.978 59 R CA -0.407 55.701 56.100 0.013 0.000 1.097 59 R CB -0.059 30.230 30.300 -0.018 0.000 0.917 59 R HN 0.712 nan 8.270 nan 0.000 0.414 60 R N -0.012 120.529 120.500 0.068 0.000 3.264 60 R HA -0.157 4.183 4.340 -0.000 0.000 0.251 60 R C 0.332 176.723 176.300 0.152 0.000 0.971 60 R CA 0.984 57.133 56.100 0.081 0.000 0.658 60 R CB -2.123 28.209 30.300 0.052 0.000 1.095 60 R HN 0.959 nan 8.270 nan 0.000 0.443 61 G N -0.601 108.357 108.800 0.263 0.000 2.572 61 G HA2 0.472 4.432 3.960 -0.000 0.000 0.261 61 G HA3 0.472 4.432 3.960 -0.000 0.000 0.261 61 G C 1.089 176.106 174.900 0.195 0.000 1.197 61 G CA -0.345 45.022 45.100 0.445 0.000 0.870 61 G HN 0.294 nan 8.290 nan 0.000 0.548 62 G N -0.289 108.562 108.800 0.084 0.000 2.781 62 G HA2 0.286 4.245 3.960 -0.000 0.000 0.157 62 G HA3 0.286 4.245 3.960 -0.000 0.000 0.157 62 G C 0.042 174.949 174.900 0.012 0.000 1.823 62 G CA 0.495 45.609 45.100 0.024 0.000 0.932 62 G HN 0.662 nan 8.290 nan 0.000 0.398 63 K N -0.058 120.314 120.400 -0.047 0.000 2.413 63 K HA 0.518 4.838 4.320 -0.000 0.000 0.257 63 K C -0.879 175.558 176.600 -0.270 0.000 0.946 63 K CA -0.401 55.759 56.287 -0.211 0.000 0.823 63 K CB 0.967 33.262 32.500 -0.343 0.000 1.109 63 K HN 0.248 nan 8.250 nan 0.000 0.427 64 I N 5.598 126.032 120.570 -0.226 0.000 2.328 64 I HA 0.315 4.485 4.170 -0.000 0.000 0.287 64 I C -0.601 175.424 176.117 -0.155 0.000 1.012 64 I CA -0.822 60.434 61.300 -0.074 0.000 1.195 64 I CB 0.541 38.576 38.000 0.059 0.000 1.350 64 I HN 0.424 nan 8.210 nan 0.000 0.464 65 F N 6.850 126.886 119.950 0.144 0.000 2.411 65 F HA 0.377 4.904 4.527 -0.000 0.000 0.355 65 F C 0.752 176.661 175.800 0.182 0.000 1.117 65 F CA -0.765 57.292 58.000 0.095 0.000 1.139 65 F CB 0.882 39.909 39.000 0.044 0.000 1.120 65 F HN 0.322 nan 8.300 nan 0.000 0.493 66 I N 2.005 122.760 120.570 0.309 0.000 2.442 66 I HA 0.455 4.625 4.170 -0.000 0.000 0.279 66 I C 0.830 177.026 176.117 0.133 0.000 1.081 66 I CA -0.599 60.858 61.300 0.263 0.000 1.197 66 I CB 0.907 39.087 38.000 0.299 0.000 1.394 66 I HN 0.642 nan 8.210 nan 0.000 0.488 67 R N 3.814 124.360 120.500 0.076 0.000 2.083 67 R HA -0.029 4.311 4.340 -0.000 0.000 0.237 67 R C 1.300 177.624 176.300 0.039 0.000 1.137 67 R CA 1.545 57.678 56.100 0.056 0.000 0.951 67 R CB -0.315 30.016 30.300 0.051 0.000 0.851 67 R HN 0.755 nan 8.270 nan 0.000 0.434 68 I N -2.196 118.355 120.570 -0.031 0.000 3.246 68 I HA 0.135 4.305 4.170 -0.000 0.000 0.280 68 I C -0.361 175.841 176.117 0.142 0.000 1.239 68 I CA 0.148 61.450 61.300 0.003 0.000 1.336 68 I CB 0.295 38.237 38.000 -0.097 0.000 1.383 68 I HN -0.121 nan 8.210 nan 0.000 0.617 69 F N 3.606 123.529 119.950 -0.045 0.000 2.767 69 F HA 0.446 4.973 4.527 -0.000 0.000 0.341 69 F C -2.651 173.128 175.800 -0.035 0.000 1.192 69 F CA -1.369 56.611 58.000 -0.034 0.000 1.127 69 F CB 1.363 40.343 39.000 -0.034 0.000 1.388 69 F HN 0.420 nan 8.300 nan 0.000 0.574 70 P HA 0.271 nan 4.420 nan 0.000 0.271 70 P C -0.834 176.365 177.300 -0.168 0.000 1.216 70 P CA 0.225 63.198 63.100 -0.213 0.000 0.776 70 P CB 1.372 32.928 31.700 -0.240 0.000 0.881 71 D N -0.506 119.869 120.400 -0.043 0.000 2.601 71 D HA 0.004 4.644 4.640 -0.000 0.000 0.350 71 D C -0.101 176.213 176.300 0.024 0.000 1.386 71 D CA -0.120 53.853 54.000 -0.046 0.000 0.929 71 D CB -0.590 40.235 40.800 0.041 0.000 1.456 71 D HN 0.254 nan 8.370 nan 0.000 0.430 72 K N 1.815 122.236 120.400 0.035 0.000 2.266 72 K HA 0.391 4.711 4.320 -0.000 0.000 0.274 72 K C -2.588 174.023 176.600 0.018 0.000 1.090 72 K CA -1.937 54.323 56.287 -0.045 0.000 0.925 72 K CB 1.070 33.417 32.500 -0.254 0.000 1.225 72 K HN -0.231 nan 8.250 nan 0.000 0.458 73 P HA -0.155 nan 4.420 nan 0.000 0.254 73 P C -1.253 175.894 177.300 -0.256 0.000 1.186 73 P CA 0.201 63.210 63.100 -0.153 0.000 0.868 73 P CB -0.158 31.504 31.700 -0.063 0.000 0.856 74 Y N 5.068 125.115 120.300 -0.422 0.000 2.587 74 Y HA 0.089 4.639 4.550 -0.000 0.000 0.344 74 Y C 0.839 176.599 175.900 -0.233 0.000 1.061 74 Y CA 0.108 58.014 58.100 -0.323 0.000 1.370 74 Y CB -0.130 38.180 38.460 -0.250 0.000 1.163 74 Y HN 0.292 nan 8.280 nan 0.000 0.527 75 T N 2.912 117.112 114.554 -0.589 0.000 2.899 75 T HA 0.614 4.964 4.350 -0.000 0.000 0.284 75 T C -0.668 173.741 174.700 -0.484 0.000 1.004 75 T CA -0.809 61.043 62.100 -0.412 0.000 1.043 75 T CB 1.849 70.553 68.868 -0.273 0.000 1.013 75 T HN 0.622 nan 8.240 nan 0.000 0.518 76 K N 0.055 120.312 120.400 -0.238 0.000 2.653 76 K HA 0.329 4.649 4.320 -0.000 0.000 0.274 76 K C -1.926 174.632 176.600 -0.070 0.000 0.974 76 K CA -0.465 55.735 56.287 -0.144 0.000 0.868 76 K CB 1.425 33.886 32.500 -0.065 0.000 1.408 76 K HN 0.701 nan 8.250 nan 0.000 0.397 77 K N 2.864 123.238 120.400 -0.042 0.000 2.203 77 K HA 0.499 4.819 4.320 -0.000 0.000 0.251 77 K C -2.213 174.382 176.600 -0.008 0.000 0.944 77 K CA -2.064 54.208 56.287 -0.024 0.000 0.829 77 K CB 1.562 34.048 32.500 -0.022 0.000 1.125 77 K HN 0.345 nan 8.250 nan 0.000 0.430 78 P HA 0.229 nan 4.420 nan 0.000 0.212 78 P C -1.002 176.299 177.300 0.002 0.000 1.816 78 P CA -0.284 62.816 63.100 0.000 0.000 0.944 78 P CB -0.022 31.677 31.700 -0.001 0.000 1.896 79 L N -1.704 119.521 121.223 0.003 0.000 3.938 79 L HA -0.237 4.103 4.340 -0.000 0.000 0.405 79 L C 0.753 177.624 176.870 0.001 0.000 1.202 79 L CA 1.177 56.019 54.840 0.004 0.000 0.920 79 L CB -2.196 39.866 42.059 0.005 0.000 2.054 79 L HN 0.170 nan 8.230 nan 0.000 0.815 80 E N -1.595 118.605 120.200 -0.001 0.000 4.236 80 E HA 0.796 5.146 4.350 -0.000 0.000 0.249 80 E C 0.791 177.390 176.600 -0.002 0.000 0.928 80 E CA 0.294 56.693 56.400 -0.001 0.000 1.368 80 E CB 0.468 30.166 29.700 -0.002 0.000 1.964 80 E HN -0.097 nan 8.360 nan 0.000 0.435 81 V N -0.235 119.677 119.914 -0.003 0.000 6.580 81 V HA 0.448 4.568 4.120 -0.000 0.000 0.148 81 V C -0.381 175.710 176.094 -0.005 0.000 1.377 81 V CA -0.639 61.659 62.300 -0.003 0.000 1.053 81 V CB 0.251 32.072 31.823 -0.002 0.000 2.181 81 V HN 0.204 nan 8.190 nan 0.000 0.312 82 R N 1.918 122.415 120.500 -0.004 0.000 2.782 82 R HA 0.395 4.735 4.340 -0.000 0.000 0.293 82 R C -0.628 175.669 176.300 -0.005 0.000 1.333 82 R CA -0.057 56.040 56.100 -0.005 0.000 1.479 82 R CB 0.310 30.607 30.300 -0.004 0.000 1.306 82 R HN 0.807 nan 8.270 nan 0.000 0.654 83 M N -1.114 118.483 119.600 -0.005 0.000 2.852 83 M HA 0.523 5.003 4.480 -0.000 0.000 0.321 83 M C 0.474 176.771 176.300 -0.005 0.000 1.337 83 M CA -0.099 55.199 55.300 -0.004 0.000 1.406 83 M CB 0.967 33.565 32.600 -0.003 0.000 1.152 83 M HN 0.367 nan 8.290 nan 0.000 0.508 84 G N 2.212 111.009 108.800 -0.005 0.000 2.584 84 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.229 84 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.229 84 G C -0.980 173.914 174.900 -0.009 0.000 1.320 84 G CA -0.243 44.854 45.100 -0.005 0.000 0.891 84 G HN 0.925 nan 8.290 nan 0.000 0.573 85 K N 0.732 121.126 120.400 -0.010 0.000 2.098 85 K HA 0.628 4.948 4.320 -0.000 0.000 0.261 85 K C 1.080 177.665 176.600 -0.025 0.000 0.987 85 K CA 0.546 56.823 56.287 -0.017 0.000 0.916 85 K CB 0.733 33.224 32.500 -0.014 0.000 1.039 85 K HN 1.428 nan 8.250 nan 0.000 0.455 86 G N 2.192 110.968 108.800 -0.039 0.000 2.559 86 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.235 86 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.235 86 G C 0.321 175.190 174.900 -0.051 0.000 1.266 86 G CA -0.115 44.954 45.100 -0.051 0.000 0.847 86 G HN 0.756 nan 8.290 nan 0.000 0.583 87 K N 1.084 121.457 120.400 -0.046 0.000 2.103 87 K HA 0.168 4.488 4.320 -0.000 0.000 0.204 87 K C 1.602 178.163 176.600 -0.065 0.000 1.052 87 K CA 1.494 57.756 56.287 -0.041 0.000 0.945 87 K CB -0.663 31.820 32.500 -0.028 0.000 0.722 87 K HN 1.452 nan 8.250 nan 0.000 0.443 88 G N 0.221 108.968 108.800 -0.088 0.000 2.641 88 G HA2 -0.419 3.541 3.960 -0.000 0.000 0.254 88 G HA3 -0.419 3.541 3.960 -0.000 0.000 0.254 88 G C 0.078 174.915 174.900 -0.105 0.000 1.315 88 G CA 0.356 45.380 45.100 -0.127 0.000 0.907 88 G HN 0.605 nan 8.290 nan 0.000 0.572 89 N N -3.487 115.118 118.700 -0.159 0.000 2.961 89 N HA -0.312 4.428 4.740 -0.000 0.000 0.223 89 N C 1.458 176.912 175.510 -0.094 0.000 0.866 89 N CA 1.283 54.210 53.050 -0.206 0.000 1.030 89 N CB -1.294 37.105 38.487 -0.146 0.000 1.037 89 N HN 0.910 nan 8.380 nan 0.000 0.608 90 V N 1.139 121.047 119.914 -0.011 0.000 2.219 90 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 90 V C 2.194 178.297 176.094 0.015 0.000 1.053 90 V CA 2.295 64.609 62.300 0.024 0.000 1.009 90 V CB -0.323 31.540 31.823 0.066 0.000 0.636 90 V HN 0.338 nan 8.190 nan 0.000 0.445 91 E N -0.592 119.637 120.200 0.048 0.000 2.371 91 E HA 0.182 4.532 4.350 -0.000 0.000 0.194 91 E C 1.413 177.947 176.600 -0.110 0.000 1.012 91 E CA 0.956 57.303 56.400 -0.089 0.000 0.860 91 E CB 0.311 29.801 29.700 -0.350 0.000 0.811 91 E HN 0.662 nan 8.360 nan 0.000 0.502 92 G N 0.128 108.851 108.800 -0.130 0.000 3.035 92 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.242 92 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.242 92 G C -0.572 174.002 174.900 -0.543 0.000 1.524 92 G CA -0.115 44.829 45.100 -0.259 0.000 1.038 92 G HN 0.164 nan 8.290 nan 0.000 0.561 93 Y N -0.539 119.722 120.300 -0.064 0.000 2.669 93 Y HA 0.756 5.306 4.550 -0.000 0.000 0.335 93 Y C 0.597 176.416 175.900 -0.135 0.000 1.116 93 Y CA -0.392 57.652 58.100 -0.094 0.000 1.081 93 Y CB 1.913 40.304 38.460 -0.114 0.000 1.297 93 Y HN 1.157 nan 8.280 nan 0.000 0.484 94 V N -1.991 117.927 119.914 0.006 0.000 3.181 94 V HA 1.040 5.160 4.120 -0.000 0.000 0.307 94 V C -1.324 174.733 176.094 -0.061 0.000 1.310 94 V CA -1.377 60.892 62.300 -0.052 0.000 1.067 94 V CB 1.420 33.202 31.823 -0.069 0.000 1.081 94 V HN 1.116 nan 8.190 nan 0.000 0.453 95 A N 0.004 122.824 122.820 0.000 0.000 2.386 95 A HA 0.801 5.121 4.320 -0.000 0.000 0.311 95 A C -0.563 177.096 177.584 0.126 0.000 1.068 95 A CA -0.703 51.352 52.037 0.030 0.000 0.743 95 A CB 1.846 20.854 19.000 0.014 0.000 1.258 95 A HN 1.577 nan 8.150 nan 0.000 0.429 96 V N 2.781 122.771 119.914 0.127 0.000 2.382 96 V HA 0.078 4.198 4.120 -0.000 0.000 0.250 96 V C -0.066 176.100 176.094 0.121 0.000 1.069 96 V CA 0.266 62.680 62.300 0.191 0.000 1.130 96 V CB -0.297 31.611 31.823 0.142 0.000 1.165 96 V HN 0.490 nan 8.190 nan 0.000 0.483 97 V N 7.047 127.038 119.914 0.128 0.000 2.294 97 V HA 0.348 4.468 4.120 -0.000 0.000 0.272 97 V C 0.305 176.419 176.094 0.033 0.000 1.027 97 V CA -0.744 61.589 62.300 0.055 0.000 0.823 97 V CB 0.806 32.653 31.823 0.040 0.000 1.030 97 V HN 0.912 nan 8.190 nan 0.000 0.457 98 K N 4.693 125.103 120.400 0.017 0.000 2.208 98 K HA 0.707 5.027 4.320 -0.000 0.000 0.247 98 K C -3.035 173.560 176.600 -0.009 0.000 0.953 98 K CA -2.413 53.875 56.287 0.002 0.000 0.837 98 K CB 1.351 33.855 32.500 0.006 0.000 1.131 98 K HN 0.161 nan 8.250 nan 0.000 0.431 99 P HA -0.145 nan 4.420 nan 0.000 0.261 99 P C 0.666 177.956 177.300 -0.017 0.000 1.165 99 P CA 1.644 64.735 63.100 -0.015 0.000 0.759 99 P CB 0.318 32.009 31.700 -0.015 0.000 0.772 100 G N 1.478 110.267 108.800 -0.019 0.000 2.259 100 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.217 100 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.217 100 G C 0.488 175.367 174.900 -0.035 0.000 1.001 100 G CA -0.156 44.931 45.100 -0.023 0.000 0.627 100 G HN 0.692 nan 8.290 nan 0.000 0.501 101 R N 0.445 120.921 120.500 -0.039 0.000 2.861 101 R HA 0.457 4.797 4.340 -0.000 0.000 0.268 101 R C 0.314 176.578 176.300 -0.060 0.000 1.027 101 R CA 0.736 56.801 56.100 -0.058 0.000 1.163 101 R CB 0.487 30.756 30.300 -0.052 0.000 1.060 101 R HN 0.421 nan 8.270 nan 0.000 0.483 102 V N 5.276 125.142 119.914 -0.081 0.000 2.276 102 V HA 0.128 4.248 4.120 -0.000 0.000 0.268 102 V C 0.620 176.646 176.094 -0.112 0.000 1.032 102 V CA -0.417 61.847 62.300 -0.060 0.000 0.810 102 V CB 0.776 32.572 31.823 -0.044 0.000 1.060 102 V HN 0.825 nan 8.190 nan 0.000 0.446 103 M N 2.617 122.091 119.600 -0.211 0.000 2.086 103 M HA 0.124 4.604 4.480 -0.000 0.000 0.261 103 M C 0.195 176.048 176.300 -0.745 0.000 1.067 103 M CA 2.419 57.371 55.300 -0.579 0.000 1.116 103 M CB -0.075 32.036 32.600 -0.813 0.000 1.348 103 M HN 0.507 nan 8.290 nan 0.000 0.407 104 F N -0.920 119.091 119.950 0.102 0.000 2.640 104 F HA 0.525 5.052 4.527 -0.000 0.000 0.324 104 F C -0.721 175.186 175.800 0.178 0.000 1.077 104 F CA -1.278 56.806 58.000 0.139 0.000 0.965 104 F CB 1.627 40.696 39.000 0.116 0.000 1.351 104 F HN -0.018 nan 8.300 nan 0.000 0.487 105 E N -0.305 120.168 120.200 0.454 0.000 2.597 105 E HA 0.524 4.874 4.350 -0.000 0.000 0.310 105 E C -1.931 174.939 176.600 0.450 0.000 0.970 105 E CA -0.997 55.642 56.400 0.398 0.000 0.819 105 E CB 1.465 31.368 29.700 0.338 0.000 1.267 105 E HN 0.493 nan 8.360 nan 0.000 0.411 106 V N -0.083 120.054 119.914 0.371 0.000 3.096 106 V HA 1.027 5.147 4.120 -0.000 0.000 0.319 106 V C 0.039 176.318 176.094 0.308 0.000 1.082 106 V CA 0.020 62.501 62.300 0.301 0.000 1.022 106 V CB 1.183 33.120 31.823 0.190 0.000 1.103 106 V HN 1.118 nan 8.190 nan 0.000 0.455 107 A N -0.192 122.755 122.820 0.210 0.000 2.564 107 A HA 0.777 5.097 4.320 -0.000 0.000 0.291 107 A C 0.683 178.322 177.584 0.090 0.000 1.102 107 A CA -0.092 52.060 52.037 0.192 0.000 0.660 107 A CB 0.508 19.696 19.000 0.313 0.000 1.283 107 A HN 2.642 nan 8.150 nan 0.000 0.430 108 G N -1.534 107.315 108.800 0.081 0.000 2.200 108 G HA2 0.053 4.013 3.960 -0.000 0.000 0.267 108 G HA3 0.053 4.013 3.960 -0.000 0.000 0.267 108 G C 0.687 175.588 174.900 0.002 0.000 0.993 108 G CA 1.478 46.604 45.100 0.043 0.000 0.701 108 G HN 2.316 nan 8.290 nan 0.000 0.524 109 V N -3.543 116.362 119.914 -0.014 0.000 3.182 109 V HA 0.970 5.090 4.120 -0.000 0.000 0.311 109 V C 0.668 176.751 176.094 -0.018 0.000 1.221 109 V CA 0.006 62.253 62.300 -0.087 0.000 1.060 109 V CB 1.358 32.999 31.823 -0.303 0.000 1.164 109 V HN 1.100 nan 8.190 nan 0.000 0.466 110 T N -1.867 112.655 114.554 -0.054 0.000 2.882 110 T HA 0.393 4.743 4.350 -0.000 0.000 0.287 110 T C 0.758 175.456 174.700 -0.003 0.000 1.014 110 T CA 0.283 62.385 62.100 0.003 0.000 1.049 110 T CB 1.091 69.954 68.868 -0.008 0.000 1.001 110 T HN 0.818 nan 8.240 nan 0.000 0.525 111 E N 0.959 121.188 120.200 0.049 0.000 2.077 111 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 111 E C 2.195 178.647 176.600 -0.248 0.000 0.989 111 E CA 1.327 57.666 56.400 -0.103 0.000 0.800 111 E CB 0.009 29.768 29.700 0.099 0.000 0.746 111 E HN 0.843 nan 8.360 nan 0.000 0.452 112 E N 1.748 121.887 120.200 -0.101 0.000 2.058 112 E HA -0.261 4.089 4.350 -0.000 0.000 0.194 112 E C 1.991 178.556 176.600 -0.058 0.000 0.997 112 E CA 1.150 57.508 56.400 -0.070 0.000 0.801 112 E CB -0.555 29.142 29.700 -0.006 0.000 0.746 112 E HN 0.382 nan 8.360 nan 0.000 0.450 113 Q N 0.830 120.607 119.800 -0.038 0.000 2.096 113 Q HA -0.125 4.215 4.340 -0.000 0.000 0.204 113 Q C 2.322 178.265 176.000 -0.095 0.000 0.982 113 Q CA 1.981 57.796 55.803 0.020 0.000 0.850 113 Q CB -0.294 28.367 28.738 -0.128 0.000 0.901 113 Q HN 0.434 nan 8.270 nan 0.000 0.422 114 A N 0.996 123.674 122.820 -0.237 0.000 1.835 114 A HA -0.239 4.081 4.320 -0.000 0.000 0.215 114 A C 2.074 179.499 177.584 -0.265 0.000 1.199 114 A CA 1.646 53.519 52.037 -0.273 0.000 0.615 114 A CB -0.748 17.941 19.000 -0.517 0.000 0.838 114 A HN 0.447 nan 8.150 nan 0.000 0.444 115 M N -0.962 118.421 119.600 -0.361 0.000 2.089 115 M HA -0.256 4.224 4.480 -0.000 0.000 0.257 115 M C 2.023 178.233 176.300 -0.150 0.000 1.071 115 M CA 2.628 57.779 55.300 -0.248 0.000 1.096 115 M CB -0.145 32.324 32.600 -0.219 0.000 1.330 115 M HN 0.497 nan 8.290 nan 0.000 0.403 116 E N 0.159 120.268 120.200 -0.152 0.000 2.046 116 E HA -0.072 4.278 4.350 -0.000 0.000 0.190 116 E C 1.743 178.183 176.600 -0.266 0.000 0.982 116 E CA 1.774 58.076 56.400 -0.164 0.000 0.800 116 E CB -0.337 29.284 29.700 -0.131 0.000 0.756 116 E HN 0.562 nan 8.360 nan 0.000 0.449 117 A N 0.940 123.550 122.820 -0.350 0.000 1.841 117 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 117 A C 2.339 179.852 177.584 -0.118 0.000 1.199 117 A CA 1.801 53.678 52.037 -0.268 0.000 0.621 117 A CB -1.141 17.907 19.000 0.081 0.000 0.835 117 A HN 0.339 nan 8.150 nan 0.000 0.445 118 L N -0.929 120.260 121.223 -0.057 0.000 2.137 118 L HA -0.267 4.073 4.340 -0.000 0.000 0.213 118 L C 2.803 179.652 176.870 -0.036 0.000 1.085 118 L CA 1.937 56.764 54.840 -0.021 0.000 0.760 118 L CB -0.622 41.448 42.059 0.019 0.000 0.893 118 L HN 0.493 nan 8.230 nan 0.000 0.434 119 R N 0.488 120.958 120.500 -0.049 0.000 2.070 119 R HA -0.172 4.168 4.340 -0.000 0.000 0.233 119 R C 2.367 178.691 176.300 0.041 0.000 1.137 119 R CA 1.494 57.577 56.100 -0.028 0.000 0.945 119 R CB -0.041 30.263 30.300 0.008 0.000 0.845 119 R HN 0.196 nan 8.270 nan 0.000 0.430 120 I N 1.130 121.747 120.570 0.079 0.000 2.142 120 I HA -0.212 3.958 4.170 -0.000 0.000 0.240 120 I C 2.552 178.730 176.117 0.102 0.000 1.078 120 I CA 1.582 62.986 61.300 0.174 0.000 1.343 120 I CB -1.576 36.437 38.000 0.021 0.000 1.046 120 I HN 0.282 nan 8.210 nan 0.000 0.405 121 A N 0.900 123.700 122.820 -0.033 0.000 2.076 121 A HA -0.105 4.215 4.320 -0.000 0.000 0.220 121 A C 2.464 180.031 177.584 -0.028 0.000 1.160 121 A CA 1.712 53.692 52.037 -0.095 0.000 0.653 121 A CB -1.245 17.600 19.000 -0.259 0.000 0.801 121 A HN 0.475 nan 8.150 nan 0.000 0.455 122 G N -1.312 107.462 108.800 -0.044 0.000 2.408 122 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.217 122 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.217 122 G C 1.415 176.239 174.900 -0.127 0.000 1.150 122 G CA 0.960 46.005 45.100 -0.092 0.000 0.776 122 G HN 0.734 nan 8.290 nan 0.000 0.542 123 H N 0.750 119.822 119.070 0.004 0.000 2.457 123 H HA 0.035 4.591 4.556 -0.000 0.000 0.294 123 H C 2.103 177.432 175.328 0.003 0.000 1.064 123 H CA 1.043 57.092 56.048 0.001 0.000 1.330 123 H CB 0.192 29.949 29.762 -0.009 0.000 1.395 123 H HN 0.253 nan 8.280 nan 0.000 0.541 124 K N 0.901 121.362 120.400 0.101 0.000 2.442 124 K HA 0.048 4.368 4.320 -0.000 0.000 0.198 124 K C 0.826 177.463 176.600 0.061 0.000 1.042 124 K CA 0.250 56.572 56.287 0.058 0.000 0.958 124 K CB 0.086 32.597 32.500 0.018 0.000 0.766 124 K HN 0.240 nan 8.250 nan 0.000 0.474 125 L N 1.094 122.356 121.223 0.065 0.000 2.334 125 L HA 0.186 4.526 4.340 -0.000 0.000 0.275 125 L C -1.539 175.354 176.870 0.039 0.000 1.036 125 L CA -1.892 52.988 54.840 0.066 0.000 0.807 125 L CB 1.279 43.392 42.059 0.090 0.000 1.231 125 L HN -0.201 nan 8.230 nan 0.000 0.438 126 P HA 0.092 nan 4.420 nan 0.000 0.227 126 P C 0.078 177.383 177.300 0.009 0.000 1.161 126 P CA 0.794 63.906 63.100 0.019 0.000 0.788 126 P CB 0.365 32.075 31.700 0.016 0.000 0.822 127 I N 0.020 120.596 120.570 0.009 0.000 2.440 127 I HA 0.150 4.320 4.170 -0.000 0.000 0.294 127 I C 0.880 176.992 176.117 -0.009 0.000 0.995 127 I CA -1.075 60.224 61.300 -0.002 0.000 1.306 127 I CB 0.864 38.864 38.000 0.000 0.000 1.407 127 I HN -0.230 nan 8.210 nan 0.000 0.501 128 K N 4.169 124.561 120.400 -0.015 0.000 2.448 128 K HA 0.161 4.481 4.320 -0.000 0.000 0.278 128 K C -0.233 176.354 176.600 -0.020 0.000 1.009 128 K CA 0.155 56.428 56.287 -0.023 0.000 0.995 128 K CB 0.530 33.019 32.500 -0.017 0.000 0.917 128 K HN 0.813 nan 8.250 nan 0.000 0.481 129 T N 0.657 115.193 114.554 -0.030 0.000 2.887 129 T HA 0.472 4.822 4.350 -0.000 0.000 0.292 129 T C -0.962 173.731 174.700 -0.013 0.000 1.087 129 T CA -1.071 61.020 62.100 -0.015 0.000 1.009 129 T CB 1.835 70.701 68.868 -0.004 0.000 1.203 129 T HN 0.552 nan 8.240 nan 0.000 0.518 130 K N 0.185 120.589 120.400 0.006 0.000 2.444 130 K HA 0.707 5.027 4.320 -0.000 0.000 0.252 130 K C -1.576 175.045 176.600 0.034 0.000 0.993 130 K CA -1.172 55.122 56.287 0.013 0.000 0.847 130 K CB 1.916 34.424 32.500 0.014 0.000 1.340 130 K HN 0.732 nan 8.250 nan 0.000 0.446 131 I N 2.722 123.318 120.570 0.042 0.000 2.411 131 I HA 0.245 4.415 4.170 -0.000 0.000 0.284 131 I C -0.682 175.495 176.117 0.101 0.000 1.012 131 I CA -1.093 60.250 61.300 0.072 0.000 1.119 131 I CB 1.831 39.859 38.000 0.048 0.000 1.261 131 I HN 0.177 nan 8.210 nan 0.000 0.448 132 V N 6.896 126.885 119.914 0.124 0.000 2.481 132 V HA 0.394 4.514 4.120 -0.000 0.000 0.286 132 V C 1.082 177.292 176.094 0.193 0.000 1.042 132 V CA -0.457 61.919 62.300 0.127 0.000 0.928 132 V CB 1.803 33.678 31.823 0.086 0.000 0.986 132 V HN 0.740 nan 8.190 nan 0.000 0.462 133 R N 1.830 122.434 120.500 0.175 0.000 1.730 133 R HA 0.091 4.431 4.340 -0.000 0.000 0.133 133 R C 1.622 177.915 176.300 -0.011 0.000 0.773 133 R CA 1.135 57.319 56.100 0.140 0.000 1.633 133 R CB 0.002 30.364 30.300 0.104 0.000 0.594 133 R HN 0.615 nan 8.270 nan 0.000 0.666 134 R N -1.159 119.320 120.500 -0.034 0.000 3.718 134 R HA 0.077 4.417 4.340 -0.000 0.000 0.136 134 R C -0.443 175.876 176.300 0.031 0.000 0.698 134 R CA 1.161 57.236 56.100 -0.042 0.000 1.110 134 R CB -0.064 30.153 30.300 -0.139 0.000 1.594 134 R HN 0.522 nan 8.270 nan 0.000 0.490 135 D N -0.743 119.673 120.400 0.026 0.000 4.235 135 D HA -0.207 4.433 4.640 -0.000 0.000 0.139 135 D C 0.065 176.343 176.300 -0.038 0.000 0.834 135 D CA 2.558 56.589 54.000 0.053 0.000 1.081 135 D CB -1.570 39.389 40.800 0.265 0.000 0.567 135 D HN 0.513 nan 8.370 nan 0.000 0.575 136 A N -1.562 121.204 122.820 -0.090 0.000 2.584 136 A HA 0.252 4.572 4.320 -0.000 0.000 0.220 136 A C -0.671 176.795 177.584 -0.196 0.000 1.182 136 A CA -0.401 51.539 52.037 -0.162 0.000 1.043 136 A CB -0.129 18.744 19.000 -0.211 0.000 1.164 136 A HN 0.343 nan 8.150 nan 0.000 0.506 137 Y N 2.379 122.640 120.300 -0.065 0.000 2.730 137 Y HA 0.204 4.754 4.550 -0.000 0.000 0.357 137 Y C 0.635 176.454 175.900 -0.134 0.000 1.167 137 Y CA 0.524 58.577 58.100 -0.078 0.000 1.579 137 Y CB 0.167 38.600 38.460 -0.045 0.000 1.262 137 Y HN 0.374 nan 8.280 nan 0.000 0.510 138 D N 0.663 121.016 120.400 -0.077 0.000 3.112 138 D HA 0.128 4.768 4.640 -0.000 0.000 0.212 138 D C -0.265 175.910 176.300 -0.208 0.000 1.376 138 D CA 0.028 53.912 54.000 -0.193 0.000 1.411 138 D CB 0.546 41.242 40.800 -0.174 0.000 0.965 138 D HN 0.251 nan 8.370 nan 0.000 0.192 139 E N 0.050 120.155 120.200 -0.158 0.000 3.198 139 E HA 0.459 4.809 4.350 -0.000 0.000 0.350 139 E C -1.613 174.926 176.600 -0.101 0.000 1.074 139 E CA 0.033 56.358 56.400 -0.125 0.000 0.666 139 E CB 0.228 29.838 29.700 -0.150 0.000 1.304 139 E HN 0.333 nan 8.360 nan 0.000 0.459 140 A N 3.274 126.043 122.820 -0.084 0.000 4.729 140 A HA 0.808 5.128 4.320 -0.000 0.000 0.170 140 A C -0.866 176.682 177.584 -0.059 0.000 0.741 140 A CA -0.310 51.684 52.037 -0.072 0.000 0.936 140 A CB 1.052 20.005 19.000 -0.078 0.000 1.982 140 A HN 0.341 nan 8.150 nan 0.000 0.938 141 Q N 0.000 119.766 119.800 -0.057 0.000 2.315 141 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 141 Q CA 0.000 55.774 55.803 -0.048 0.000 1.022 141 Q CB 0.000 28.715 28.738 -0.039 0.000 1.108 141 Q HN 0.000 nan 8.270 nan 0.000 0.481