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 2wrl_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 Q 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 0.000 176.330 176.300 0.050 0.000 1.140 1 M CA 0.000 55.328 55.300 0.046 0.000 0.988 1 M CB 0.000 32.626 32.600 0.044 0.000 1.302 2 L N 1.912 123.166 121.223 0.052 0.000 2.518 2 L HA 0.954 5.294 4.340 -0.000 0.000 0.257 2 L C -1.507 175.359 176.870 -0.006 0.000 0.980 2 L CA -0.252 54.639 54.840 0.085 0.000 0.837 2 L CB 2.145 44.306 42.059 0.169 0.000 1.410 2 L HN 0.866 nan 8.230 nan 0.000 0.410 3 M N 1.998 121.595 119.600 -0.005 0.000 3.166 3 M HA 0.498 4.978 4.480 -0.000 0.000 0.261 3 M C -2.963 173.220 176.300 -0.195 0.000 0.905 3 M CA -1.091 54.001 55.300 -0.347 0.000 0.795 3 M CB 1.383 33.641 32.600 -0.570 0.000 1.589 3 M HN 0.380 nan 8.290 nan 0.000 0.570 4 P HA 0.231 nan 4.420 nan 0.000 0.269 4 P C -0.741 176.496 177.300 -0.105 0.000 1.215 4 P CA -0.031 62.986 63.100 -0.139 0.000 0.780 4 P CB 0.849 32.427 31.700 -0.202 0.000 0.898 5 R N 1.005 121.496 120.500 -0.015 0.000 2.146 5 R HA 0.188 4.528 4.340 -0.000 0.000 0.206 5 R C 1.354 177.646 176.300 -0.014 0.000 1.049 5 R CA 0.352 56.442 56.100 -0.017 0.000 1.029 5 R CB 0.205 30.506 30.300 0.000 0.000 0.949 5 R HN 0.459 nan 8.270 nan 0.000 0.471 6 R N 0.040 120.538 120.500 -0.003 0.000 2.960 6 R HA 0.620 4.960 4.340 -0.000 0.000 0.249 6 R C -0.796 175.510 176.300 0.010 0.000 1.192 6 R CA -0.726 55.375 56.100 0.001 0.000 1.035 6 R CB 1.982 32.283 30.300 0.002 0.000 1.234 6 R HN -0.091 nan 8.270 nan 0.000 0.493 7 M N 0.364 119.969 119.600 0.009 0.000 2.484 7 M HA 0.175 4.654 4.480 -0.000 0.000 0.292 7 M C -0.041 176.245 176.300 -0.024 0.000 1.123 7 M CA -0.433 54.883 55.300 0.027 0.000 0.910 7 M CB 2.665 35.303 32.600 0.062 0.000 1.782 7 M HN 0.415 nan 8.290 nan 0.000 0.512 8 K N 0.708 121.099 120.400 -0.015 0.000 2.167 8 K HA 0.060 4.380 4.320 -0.000 0.000 0.203 8 K C -0.674 175.563 176.600 -0.606 0.000 1.052 8 K CA 1.191 57.342 56.287 -0.228 0.000 0.956 8 K CB 0.279 32.755 32.500 -0.041 0.000 0.735 8 K HN 0.423 nan 8.250 nan 0.000 0.451 9 Y N -0.094 120.220 120.300 0.024 0.000 2.346 9 Y HA 0.301 4.851 4.550 -0.000 0.000 0.332 9 Y C 0.833 176.750 175.900 0.027 0.000 0.985 9 Y CA -1.018 57.095 58.100 0.021 0.000 1.112 9 Y CB 1.530 40.000 38.460 0.017 0.000 1.170 9 Y HN -0.233 nan 8.280 nan 0.000 0.447 10 R N 1.565 122.124 120.500 0.098 0.000 2.115 10 R HA 0.042 4.382 4.340 -0.000 0.000 0.230 10 R C -0.351 175.991 176.300 0.070 0.000 1.111 10 R CA 1.233 57.378 56.100 0.076 0.000 0.976 10 R CB 0.309 30.632 30.300 0.038 0.000 0.870 10 R HN 0.566 nan 8.270 nan 0.000 0.445 11 K N 0.214 120.668 120.400 0.089 0.000 2.371 11 K HA 0.201 4.521 4.320 -0.000 0.000 0.251 11 K C -1.166 175.471 176.600 0.062 0.000 0.934 11 K CA -0.743 55.571 56.287 0.045 0.000 0.798 11 K CB 2.277 34.794 32.500 0.028 0.000 1.204 11 K HN 0.038 nan 8.250 nan 0.000 0.427 12 Q N 0.994 120.806 119.800 0.019 0.000 2.416 12 Q HA 0.287 4.627 4.340 -0.000 0.000 0.281 12 Q C -1.134 174.873 176.000 0.012 0.000 1.067 12 Q CA -1.069 54.739 55.803 0.008 0.000 0.809 12 Q CB 1.687 30.427 28.738 0.003 0.000 1.418 12 Q HN 0.423 nan 8.270 nan 0.000 0.411 13 Q N 1.052 120.861 119.800 0.015 0.000 2.454 13 Q HA 0.135 4.475 4.340 -0.000 0.000 0.247 13 Q C 0.367 176.425 176.000 0.097 0.000 1.028 13 Q CA -0.097 55.733 55.803 0.045 0.000 0.910 13 Q CB 0.845 29.599 28.738 0.026 0.000 1.276 13 Q HN 0.566 nan 8.270 nan 0.000 0.489 14 R N 0.909 121.495 120.500 0.144 0.000 2.096 14 R HA -0.078 4.262 4.340 -0.000 0.000 0.229 14 R C 0.868 177.311 176.300 0.239 0.000 1.134 14 R CA 1.487 57.744 56.100 0.261 0.000 0.917 14 R CB -0.729 29.694 30.300 0.204 0.000 0.832 14 R HN 0.967 nan 8.270 nan 0.000 0.430 15 G N -0.155 108.718 108.800 0.122 0.000 2.796 15 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.571 15 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.571 15 G C -1.047 173.881 174.900 0.047 0.000 1.370 15 G CA -0.049 45.102 45.100 0.086 0.000 0.856 15 G HN 0.451 nan 8.290 nan 0.000 0.538 16 R N -0.881 119.630 120.500 0.017 0.000 2.686 16 R HA 0.663 5.003 4.340 -0.000 0.000 0.283 16 R C -0.068 176.213 176.300 -0.033 0.000 0.978 16 R CA -1.086 54.991 56.100 -0.040 0.000 0.897 16 R CB 0.996 31.270 30.300 -0.043 0.000 1.192 16 R HN 0.644 nan 8.270 nan 0.000 0.457 17 L N 4.565 125.737 121.223 -0.085 0.000 2.290 17 L HA 0.431 4.771 4.340 -0.000 0.000 0.284 17 L C 0.064 176.907 176.870 -0.045 0.000 1.078 17 L CA -0.783 54.022 54.840 -0.058 0.000 0.815 17 L CB 0.714 42.706 42.059 -0.110 0.000 1.162 17 L HN 0.510 nan 8.230 nan 0.000 0.435 18 K N 1.837 122.225 120.400 -0.019 0.000 2.380 18 K HA 0.606 4.926 4.320 -0.000 0.000 0.243 18 K C 0.422 177.016 176.600 -0.010 0.000 1.071 18 K CA -0.601 55.676 56.287 -0.016 0.000 0.942 18 K CB 0.741 33.237 32.500 -0.008 0.000 1.324 18 K HN 0.588 nan 8.250 nan 0.000 0.517 19 G N -0.257 108.539 108.800 -0.008 0.000 2.468 19 G HA2 0.391 4.351 3.960 -0.000 0.000 0.264 19 G HA3 0.391 4.351 3.960 -0.000 0.000 0.264 19 G C -0.034 174.869 174.900 0.004 0.000 1.460 19 G CA 0.576 45.674 45.100 -0.003 0.000 1.060 19 G HN 0.775 nan 8.290 nan 0.000 0.543 20 A N -3.400 119.425 122.820 0.007 0.000 6.088 20 A HA -0.021 4.299 4.320 -0.000 0.000 0.261 20 A C 1.118 178.712 177.584 0.018 0.000 2.138 20 A CA 1.894 53.939 52.037 0.014 0.000 0.708 20 A CB -1.409 17.600 19.000 0.014 0.000 1.068 20 A HN 1.757 nan 8.150 nan 0.000 0.364 21 T N -1.631 112.937 114.554 0.024 0.000 3.220 21 T HA 0.328 4.678 4.350 -0.000 0.000 0.262 21 T C 0.847 175.565 174.700 0.030 0.000 0.843 21 T CA 1.167 63.283 62.100 0.026 0.000 0.838 21 T CB 0.276 69.161 68.868 0.029 0.000 1.262 21 T HN 2.020 nan 8.240 nan 0.000 0.613 22 K N 0.285 120.706 120.400 0.036 0.000 3.316 22 K HA -0.125 4.195 4.320 -0.000 0.000 0.330 22 K C 0.422 177.057 176.600 0.058 0.000 0.731 22 K CA 1.798 58.109 56.287 0.040 0.000 1.453 22 K CB -1.380 31.141 32.500 0.034 0.000 1.256 22 K HN 0.784 nan 8.250 nan 0.000 0.470 23 G N -2.549 106.288 108.800 0.062 0.000 2.341 23 G HA2 0.459 4.419 3.960 -0.000 0.000 0.299 23 G HA3 0.459 4.419 3.960 -0.000 0.000 0.299 23 G C 0.416 175.339 174.900 0.039 0.000 1.274 23 G CA 0.270 45.426 45.100 0.092 0.000 0.853 23 G HN 1.262 nan 8.290 nan 0.000 0.493 24 G N 0.418 109.195 108.800 -0.038 0.000 2.412 24 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.297 24 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.297 24 G C 0.583 175.385 174.900 -0.163 0.000 0.965 24 G CA 1.391 46.338 45.100 -0.255 0.000 1.134 24 G HN 1.436 nan 8.290 nan 0.000 0.511 25 D N -1.225 119.163 120.400 -0.019 0.000 2.395 25 D HA 0.188 4.828 4.640 -0.000 0.000 0.213 25 D C 0.583 177.030 176.300 0.244 0.000 1.110 25 D CA 0.184 54.252 54.000 0.113 0.000 0.835 25 D CB -0.044 40.847 40.800 0.152 0.000 0.965 25 D HN 0.714 nan 8.370 nan 0.000 0.505 26 Y N -2.381 118.016 120.300 0.162 0.000 2.605 26 Y HA 0.568 5.118 4.550 -0.000 0.000 0.343 26 Y C 1.023 177.095 175.900 0.286 0.000 1.036 26 Y CA -1.473 56.836 58.100 0.348 0.000 1.065 26 Y CB 0.728 39.321 38.460 0.220 0.000 1.288 26 Y HN -0.319 nan 8.280 nan 0.000 0.481 27 V N 1.188 121.348 119.914 0.410 0.000 2.276 27 V HA -0.163 3.957 4.120 -0.000 0.000 0.224 27 V C 1.842 178.015 176.094 0.132 0.000 0.988 27 V CA 3.387 65.706 62.300 0.031 0.000 1.003 27 V CB -1.263 30.430 31.823 -0.217 0.000 0.653 27 V HN 1.534 nan 8.190 nan 0.000 0.478 28 A N -2.786 120.158 122.820 0.207 0.000 3.797 28 A HA -0.215 4.105 4.320 -0.000 0.000 0.251 28 A C 1.030 178.587 177.584 -0.045 0.000 0.963 28 A CA 1.906 54.062 52.037 0.198 0.000 1.494 28 A CB -1.662 17.558 19.000 0.366 0.000 0.978 28 A HN 0.539 nan 8.150 nan 0.000 0.821 29 F N -1.238 118.565 119.950 -0.245 0.000 1.996 29 F HA 0.534 5.061 4.527 -0.000 0.000 0.222 29 F C 2.093 177.604 175.800 -0.482 0.000 1.203 29 F CA 0.392 58.133 58.000 -0.431 0.000 1.296 29 F CB -0.915 37.563 39.000 -0.869 0.000 1.782 29 F HN 0.381 nan 8.300 nan 0.000 0.334 30 G N 0.099 108.599 108.800 -0.501 0.000 2.393 30 G HA2 0.072 4.032 3.960 -0.000 0.000 0.268 30 G HA3 0.072 4.032 3.960 -0.000 0.000 0.268 30 G C 0.089 174.939 174.900 -0.083 0.000 1.472 30 G CA 0.471 45.426 45.100 -0.241 0.000 1.059 30 G HN 0.323 nan 8.290 nan 0.000 0.555 31 D N -2.324 118.099 120.400 0.038 0.000 2.482 31 D HA 0.158 4.798 4.640 -0.000 0.000 0.251 31 D C -0.369 175.785 176.300 -0.243 0.000 1.073 31 D CA 0.661 54.642 54.000 -0.031 0.000 0.892 31 D CB 0.589 41.508 40.800 0.199 0.000 1.202 31 D HN 0.253 nan 8.370 nan 0.000 0.496 32 Y N 0.071 120.332 120.300 -0.065 0.000 2.499 32 Y HA 0.637 5.187 4.550 -0.000 0.000 0.347 32 Y C 0.737 176.606 175.900 -0.052 0.000 0.987 32 Y CA -1.208 56.854 58.100 -0.063 0.000 1.044 32 Y CB 2.413 40.863 38.460 -0.016 0.000 1.245 32 Y HN -0.201 nan 8.280 nan 0.000 0.461 33 G N 0.921 109.760 108.800 0.065 0.000 2.733 33 G HA2 0.634 4.594 3.960 -0.000 0.000 0.288 33 G HA3 0.634 4.594 3.960 -0.000 0.000 0.288 33 G C -2.458 172.496 174.900 0.089 0.000 1.373 33 G CA -0.867 44.269 45.100 0.060 0.000 0.895 33 G HN 0.473 nan 8.290 nan 0.000 0.479 34 L N 0.696 121.994 121.223 0.125 0.000 2.356 34 L HA 0.821 5.161 4.340 -0.000 0.000 0.277 34 L C -0.699 176.244 176.870 0.121 0.000 0.996 34 L CA -0.946 53.975 54.840 0.134 0.000 0.822 34 L CB 1.704 43.880 42.059 0.194 0.000 1.256 34 L HN 0.541 nan 8.230 nan 0.000 0.413 35 V N 4.526 124.493 119.914 0.087 0.000 2.914 35 V HA 0.908 5.028 4.120 -0.000 0.000 0.314 35 V C -0.228 175.898 176.094 0.054 0.000 1.084 35 V CA -0.264 62.075 62.300 0.066 0.000 0.963 35 V CB 2.128 33.992 31.823 0.068 0.000 1.025 35 V HN 1.050 nan 8.190 nan 0.000 0.432 36 A N 5.095 127.938 122.820 0.038 0.000 2.409 36 A HA 0.570 4.890 4.320 -0.000 0.000 0.262 36 A C 0.502 178.100 177.584 0.023 0.000 1.113 36 A CA -0.223 51.832 52.037 0.029 0.000 0.790 36 A CB 0.416 19.427 19.000 0.019 0.000 1.046 36 A HN 0.956 nan 8.150 nan 0.000 0.496 37 L N 0.974 122.207 121.223 0.018 0.000 2.316 37 L HA 0.166 4.506 4.340 -0.000 0.000 0.207 37 L C 0.679 177.552 176.870 0.005 0.000 1.070 37 L CA 0.662 55.509 54.840 0.012 0.000 0.820 37 L CB -0.120 41.944 42.059 0.009 0.000 0.992 37 L HN 0.714 nan 8.230 nan 0.000 0.466 38 E N 0.960 121.161 120.200 0.002 0.000 2.207 38 E HA 0.309 4.659 4.350 -0.000 0.000 0.270 38 E C -2.384 174.211 176.600 -0.008 0.000 0.927 38 E CA -2.147 54.249 56.400 -0.007 0.000 0.799 38 E CB 1.541 31.234 29.700 -0.011 0.000 1.172 38 E HN -0.076 nan 8.360 nan 0.000 0.404 39 P HA 0.356 nan 4.420 nan 0.000 0.277 39 P C -1.116 176.160 177.300 -0.040 0.000 1.240 39 P CA -0.076 63.011 63.100 -0.023 0.000 0.798 39 P CB 1.487 33.166 31.700 -0.035 0.000 0.979 40 A N 1.132 123.940 122.820 -0.020 0.000 2.526 40 A HA 0.550 4.870 4.320 -0.000 0.000 0.306 40 A C -2.124 175.540 177.584 0.134 0.000 1.088 40 A CA -0.577 51.444 52.037 -0.027 0.000 0.600 40 A CB 0.336 19.338 19.000 0.002 0.000 1.423 40 A HN 0.401 nan 8.150 nan 0.000 0.582 41 W N 0.575 121.829 121.300 -0.077 0.000 2.393 41 W HA 0.647 5.307 4.660 -0.000 0.000 0.315 41 W C -1.220 175.232 176.519 -0.111 0.000 1.009 41 W CA -1.249 56.029 57.345 -0.111 0.000 1.313 41 W CB 1.215 30.574 29.460 -0.169 0.000 1.269 41 W HN 0.384 nan 8.180 nan 0.000 0.420 42 I N 3.351 123.978 120.570 0.095 0.000 2.342 42 I HA 0.166 4.336 4.170 -0.000 0.000 0.291 42 I C 1.294 177.388 176.117 -0.038 0.000 1.010 42 I CA -0.356 60.962 61.300 0.030 0.000 1.308 42 I CB 0.805 38.821 38.000 0.027 0.000 1.400 42 I HN 0.288 nan 8.210 nan 0.000 0.488 43 T N 2.694 117.227 114.554 -0.034 0.000 2.828 43 T HA 0.448 4.798 4.350 -0.000 0.000 0.290 43 T C 1.282 175.979 174.700 -0.006 0.000 1.019 43 T CA -0.133 61.934 62.100 -0.055 0.000 1.031 43 T CB 1.004 69.855 68.868 -0.028 0.000 1.001 43 T HN 0.597 nan 8.240 nan 0.000 0.531 44 A N 1.366 124.192 122.820 0.011 0.000 1.898 44 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 44 A C 2.539 180.156 177.584 0.056 0.000 1.181 44 A CA 1.364 53.421 52.037 0.033 0.000 0.620 44 A CB -0.863 18.166 19.000 0.047 0.000 0.819 44 A HN 0.916 nan 8.150 nan 0.000 0.442 45 Q N -0.054 119.780 119.800 0.056 0.000 2.045 45 Q HA -0.308 4.032 4.340 -0.000 0.000 0.206 45 Q C 1.954 177.991 176.000 0.062 0.000 0.991 45 Q CA 2.038 57.876 55.803 0.057 0.000 0.851 45 Q CB -0.883 27.888 28.738 0.056 0.000 0.911 45 Q HN 0.741 nan 8.270 nan 0.000 0.418 46 Q N 0.713 120.550 119.800 0.062 0.000 2.062 46 Q HA -0.150 4.190 4.340 -0.000 0.000 0.209 46 Q C 2.313 178.382 176.000 0.114 0.000 0.996 46 Q CA 2.266 58.114 55.803 0.076 0.000 0.859 46 Q CB -0.285 28.496 28.738 0.072 0.000 0.920 46 Q HN 0.484 nan 8.270 nan 0.000 0.415 47 I N -0.102 120.550 120.570 0.137 0.000 2.052 47 I HA -0.324 3.846 4.170 -0.000 0.000 0.235 47 I C 2.377 178.605 176.117 0.185 0.000 1.046 47 I CA 1.574 63.012 61.300 0.230 0.000 1.308 47 I CB -0.572 37.528 38.000 0.167 0.000 1.031 47 I HN 0.251 nan 8.210 nan 0.000 0.395 48 E N 1.423 121.695 120.200 0.122 0.000 2.086 48 E HA -0.301 4.049 4.350 -0.000 0.000 0.205 48 E C 2.061 178.690 176.600 0.047 0.000 1.027 48 E CA 2.175 58.625 56.400 0.082 0.000 0.830 48 E CB -0.352 29.386 29.700 0.063 0.000 0.751 48 E HN 0.451 nan 8.360 nan 0.000 0.456 49 A N 0.425 123.271 122.820 0.043 0.000 1.958 49 A HA -0.184 4.136 4.320 -0.000 0.000 0.221 49 A C 2.372 179.947 177.584 -0.015 0.000 1.178 49 A CA 2.649 54.696 52.037 0.017 0.000 0.642 49 A CB -1.072 17.945 19.000 0.028 0.000 0.816 49 A HN 0.457 nan 8.150 nan 0.000 0.453 50 A N -0.781 122.028 122.820 -0.019 0.000 1.831 50 A HA -0.012 4.308 4.320 -0.000 0.000 0.213 50 A C 2.169 179.636 177.584 -0.195 0.000 1.223 50 A CA 1.398 53.357 52.037 -0.130 0.000 0.604 50 A CB -0.692 18.201 19.000 -0.178 0.000 0.878 50 A HN 0.499 nan 8.150 nan 0.000 0.450 51 R N -0.212 120.202 120.500 -0.143 0.000 2.190 51 R HA -0.215 4.125 4.340 -0.000 0.000 0.255 51 R C 1.904 178.143 176.300 -0.102 0.000 1.143 51 R CA 2.395 58.436 56.100 -0.098 0.000 0.965 51 R CB -0.746 29.593 30.300 0.065 0.000 0.889 51 R HN 0.317 nan 8.270 nan 0.000 0.448 52 V N 0.663 120.537 119.914 -0.066 0.000 2.222 52 V HA -0.258 3.862 4.120 -0.000 0.000 0.240 52 V C 2.468 178.497 176.094 -0.109 0.000 1.040 52 V CA 2.095 64.357 62.300 -0.063 0.000 0.988 52 V CB -1.089 30.714 31.823 -0.033 0.000 0.633 52 V HN 0.633 nan 8.190 nan 0.000 0.452 53 A N -0.739 122.020 122.820 -0.102 0.000 2.054 53 A HA -0.374 3.946 4.320 -0.000 0.000 0.223 53 A C 2.124 179.591 177.584 -0.194 0.000 1.169 53 A CA 2.876 54.845 52.037 -0.113 0.000 0.655 53 A CB -0.719 18.229 19.000 -0.087 0.000 0.812 53 A HN 0.596 nan 8.150 nan 0.000 0.462 54 M N -0.856 118.586 119.600 -0.263 0.000 2.126 54 M HA -0.114 4.366 4.480 -0.000 0.000 0.259 54 M C 2.033 177.946 176.300 -0.644 0.000 1.073 54 M CA 2.391 57.444 55.300 -0.413 0.000 1.103 54 M CB -0.680 31.702 32.600 -0.362 0.000 1.284 54 M HN 0.155 nan 8.290 nan 0.000 0.420 55 V N 0.608 120.258 119.914 -0.441 0.000 2.255 55 V HA -0.337 3.783 4.120 -0.000 0.000 0.247 55 V C 2.612 178.538 176.094 -0.280 0.000 1.051 55 V CA 2.062 64.147 62.300 -0.358 0.000 1.018 55 V CB -0.578 31.211 31.823 -0.057 0.000 0.641 55 V HN 0.543 nan 8.190 nan 0.000 0.445 56 R N -0.443 119.960 120.500 -0.162 0.000 2.162 56 R HA -0.273 4.067 4.340 -0.000 0.000 0.245 56 R C 2.268 178.521 176.300 -0.077 0.000 1.129 56 R CA 2.439 58.487 56.100 -0.086 0.000 0.940 56 R CB -1.794 28.463 30.300 -0.071 0.000 0.875 56 R HN 0.796 nan 8.270 nan 0.000 0.437 57 H N 0.732 119.660 119.070 -0.236 0.000 2.394 57 H HA -0.186 4.370 4.556 -0.000 0.000 0.297 57 H C 0.294 175.595 175.328 -0.044 0.000 1.113 57 H CA 1.769 57.714 56.048 -0.171 0.000 1.277 57 H CB -0.070 29.556 29.762 -0.225 0.000 1.370 57 H HN 0.175 nan 8.280 nan 0.000 0.506 58 F N 1.401 121.445 119.950 0.157 0.000 2.664 58 F HA 0.360 4.887 4.527 -0.000 0.000 0.322 58 F C -0.020 175.790 175.800 0.017 0.000 1.324 58 F CA -1.725 56.322 58.000 0.078 0.000 1.154 58 F CB -0.959 38.147 39.000 0.176 0.000 1.236 58 F HN -0.126 nan 8.300 nan 0.000 0.532 59 R N 1.079 121.710 120.500 0.219 0.000 2.489 59 R HA -0.018 4.322 4.340 -0.000 0.000 0.287 59 R C 0.196 176.575 176.300 0.131 0.000 0.902 59 R CA 0.501 56.687 56.100 0.144 0.000 1.136 59 R CB -0.324 30.009 30.300 0.055 0.000 0.872 59 R HN 0.707 nan 8.270 nan 0.000 0.421 60 R N -0.001 120.569 120.500 0.116 0.000 3.774 60 R HA -0.152 4.188 4.340 -0.000 0.000 0.320 60 R C 0.528 176.825 176.300 -0.005 0.000 1.175 60 R CA 0.800 56.930 56.100 0.050 0.000 0.849 60 R CB -2.051 28.262 30.300 0.021 0.000 1.365 60 R HN 0.956 nan 8.270 nan 0.000 0.502 61 G N -0.556 108.234 108.800 -0.017 0.000 2.543 61 G HA2 0.582 4.542 3.960 -0.000 0.000 0.290 61 G HA3 0.582 4.542 3.960 -0.000 0.000 0.290 61 G C 0.915 175.631 174.900 -0.307 0.000 1.310 61 G CA -0.234 44.638 45.100 -0.380 0.000 1.025 61 G HN 0.203 nan 8.290 nan 0.000 0.502 62 G N -1.088 107.458 108.800 -0.423 0.000 2.313 62 G HA2 0.254 4.214 3.960 -0.000 0.000 0.283 62 G HA3 0.254 4.214 3.960 -0.000 0.000 0.283 62 G C 0.153 175.011 174.900 -0.072 0.000 1.476 62 G CA -0.101 44.888 45.100 -0.186 0.000 1.054 62 G HN 0.615 nan 8.290 nan 0.000 0.550 63 K N -0.531 119.874 120.400 0.009 0.000 2.182 63 K HA 0.527 4.847 4.320 -0.000 0.000 0.262 63 K C -0.715 175.952 176.600 0.110 0.000 0.957 63 K CA -0.480 55.796 56.287 -0.019 0.000 0.842 63 K CB 1.023 33.420 32.500 -0.171 0.000 1.099 63 K HN 0.305 nan 8.250 nan 0.000 0.438 64 I N 4.261 124.874 120.570 0.072 0.000 2.412 64 I HA 0.337 4.507 4.170 -0.000 0.000 0.296 64 I C -0.789 175.413 176.117 0.142 0.000 0.987 64 I CA -0.860 60.589 61.300 0.249 0.000 1.180 64 I CB 1.179 39.306 38.000 0.212 0.000 1.340 64 I HN 0.463 nan 8.210 nan 0.000 0.455 65 F N 5.966 125.989 119.950 0.121 0.000 2.427 65 F HA 0.468 4.995 4.527 -0.000 0.000 0.348 65 F C 0.302 176.144 175.800 0.070 0.000 1.125 65 F CA -1.062 56.963 58.000 0.043 0.000 0.989 65 F CB 1.299 40.263 39.000 -0.060 0.000 1.165 65 F HN 0.282 nan 8.300 nan 0.000 0.442 66 I N 0.852 121.543 120.570 0.202 0.000 2.281 66 I HA 0.428 4.598 4.170 -0.000 0.000 0.293 66 I C 0.811 176.881 176.117 -0.078 0.000 1.085 66 I CA -0.331 61.029 61.300 0.099 0.000 1.257 66 I CB 0.946 39.014 38.000 0.114 0.000 1.430 66 I HN 0.714 nan 8.210 nan 0.000 0.489 67 R N 5.066 125.455 120.500 -0.185 0.000 2.313 67 R HA 0.299 4.639 4.340 -0.000 0.000 0.199 67 R C 0.403 176.585 176.300 -0.196 0.000 0.958 67 R CA 0.236 56.199 56.100 -0.228 0.000 1.047 67 R CB 0.057 30.198 30.300 -0.264 0.000 0.955 67 R HN 0.832 nan 8.270 nan 0.000 0.481 68 I N -3.278 117.169 120.570 -0.206 0.000 2.693 68 I HA 0.521 4.691 4.170 -0.000 0.000 0.303 68 I C -1.251 174.892 176.117 0.043 0.000 1.025 68 I CA -1.063 60.167 61.300 -0.118 0.000 1.086 68 I CB 1.895 39.775 38.000 -0.201 0.000 1.268 68 I HN -0.263 nan 8.210 nan 0.000 0.440 69 F N 6.671 126.551 119.950 -0.117 0.000 2.671 69 F HA 0.628 5.155 4.527 -0.000 0.000 0.332 69 F C -2.669 173.087 175.800 -0.073 0.000 1.189 69 F CA -2.612 55.334 58.000 -0.089 0.000 0.988 69 F CB 1.701 40.654 39.000 -0.077 0.000 1.258 69 F HN 0.366 nan 8.300 nan 0.000 0.471 70 P HA 0.204 nan 4.420 nan 0.000 0.269 70 P C -0.696 176.109 177.300 -0.826 0.000 1.209 70 P CA 0.411 63.206 63.100 -0.509 0.000 0.776 70 P CB 1.250 32.762 31.700 -0.314 0.000 0.876 71 D N -0.788 119.372 120.400 -0.401 0.000 2.901 71 D HA -0.015 4.625 4.640 -0.000 0.000 0.392 71 D C -0.227 176.058 176.300 -0.025 0.000 1.336 71 D CA -0.165 53.669 54.000 -0.277 0.000 0.983 71 D CB -0.776 39.843 40.800 -0.301 0.000 1.715 71 D HN 0.317 nan 8.370 nan 0.000 0.357 72 K N 1.717 122.080 120.400 -0.062 0.000 2.316 72 K HA 0.458 4.778 4.320 -0.000 0.000 0.267 72 K C -2.793 173.677 176.600 -0.217 0.000 1.025 72 K CA -1.748 54.453 56.287 -0.144 0.000 0.896 72 K CB 1.514 33.817 32.500 -0.328 0.000 1.124 72 K HN -0.271 nan 8.250 nan 0.000 0.451 73 P HA -0.137 nan 4.420 nan 0.000 0.260 73 P C -1.428 175.677 177.300 -0.325 0.000 1.185 73 P CA 0.153 62.981 63.100 -0.453 0.000 0.763 73 P CB 0.078 31.646 31.700 -0.219 0.000 0.776 74 Y N 4.603 124.564 120.300 -0.564 0.000 2.383 74 Y HA 0.280 4.830 4.550 -0.000 0.000 0.344 74 Y C 0.233 175.982 175.900 -0.252 0.000 0.986 74 Y CA -0.484 57.388 58.100 -0.380 0.000 1.175 74 Y CB 0.027 38.285 38.460 -0.337 0.000 1.152 74 Y HN 0.256 nan 8.280 nan 0.000 0.511 75 T N 5.699 120.139 114.554 -0.190 0.000 2.881 75 T HA 0.568 4.918 4.350 -0.000 0.000 0.278 75 T C -0.962 173.500 174.700 -0.396 0.000 0.982 75 T CA -0.796 61.154 62.100 -0.250 0.000 0.989 75 T CB 1.181 69.988 68.868 -0.101 0.000 1.058 75 T HN 0.565 nan 8.240 nan 0.000 0.529 76 K N 0.948 121.192 120.400 -0.261 0.000 2.577 76 K HA 0.219 4.539 4.320 -0.000 0.000 0.267 76 K C -1.489 175.031 176.600 -0.133 0.000 0.979 76 K CA -0.479 55.671 56.287 -0.228 0.000 0.942 76 K CB 0.861 33.168 32.500 -0.323 0.000 1.343 76 K HN 0.378 nan 8.250 nan 0.000 0.436 77 K N 4.226 124.573 120.400 -0.089 0.000 2.202 77 K HA 0.326 4.646 4.320 -0.000 0.000 0.264 77 K C -2.166 174.400 176.600 -0.056 0.000 1.010 77 K CA -1.820 54.431 56.287 -0.060 0.000 0.940 77 K CB 0.515 32.991 32.500 -0.040 0.000 0.983 77 K HN 0.470 nan 8.250 nan 0.000 0.475 78 P HA -0.087 nan 4.420 nan 0.000 0.272 78 P C -0.388 176.894 177.300 -0.030 0.000 1.243 78 P CA -0.013 63.065 63.100 -0.036 0.000 0.803 78 P CB 0.447 32.131 31.700 -0.027 0.000 0.974 79 L N 0.840 122.049 121.223 -0.024 0.000 2.421 79 L HA 0.135 4.475 4.340 -0.000 0.000 0.263 79 L C 0.464 177.326 176.870 -0.014 0.000 1.122 79 L CA -0.275 54.554 54.840 -0.018 0.000 0.804 79 L CB 0.039 42.090 42.059 -0.014 0.000 1.150 79 L HN 0.537 nan 8.230 nan 0.000 0.457 80 E N 0.967 121.161 120.200 -0.011 0.000 2.222 80 E HA -0.209 4.141 4.350 -0.000 0.000 0.189 80 E C -1.028 175.567 176.600 -0.009 0.000 1.415 80 E CA 0.443 56.838 56.400 -0.008 0.000 0.689 80 E CB -0.865 28.831 29.700 -0.007 0.000 1.107 80 E HN 0.315 nan 8.360 nan 0.000 0.350 81 V N -0.397 119.511 119.914 -0.010 0.000 2.932 81 V HA 0.532 4.652 4.120 -0.000 0.000 0.307 81 V C -0.128 175.960 176.094 -0.009 0.000 1.147 81 V CA -0.932 61.362 62.300 -0.010 0.000 0.951 81 V CB 1.991 33.806 31.823 -0.013 0.000 1.031 81 V HN 0.296 nan 8.190 nan 0.000 0.426 82 R N 4.505 125.000 120.500 -0.007 0.000 2.652 82 R HA 0.554 4.894 4.340 -0.000 0.000 0.272 82 R C 0.334 176.630 176.300 -0.006 0.000 1.162 82 R CA -0.822 55.275 56.100 -0.006 0.000 1.199 82 R CB 0.273 30.570 30.300 -0.004 0.000 1.166 82 R HN 0.712 nan 8.270 nan 0.000 0.597 83 M N 0.228 119.825 119.600 -0.005 0.000 2.113 83 M HA 0.145 4.625 4.480 -0.000 0.000 0.288 83 M C 1.144 177.442 176.300 -0.004 0.000 1.225 83 M CA 0.695 55.993 55.300 -0.004 0.000 1.148 83 M CB -0.631 31.968 32.600 -0.002 0.000 1.388 83 M HN 0.886 nan 8.290 nan 0.000 0.469 84 G N 0.349 109.147 108.800 -0.003 0.000 2.553 84 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.242 84 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.242 84 G C -0.105 174.793 174.900 -0.004 0.000 1.277 84 G CA -0.016 45.083 45.100 -0.002 0.000 0.910 84 G HN 0.760 nan 8.290 nan 0.000 0.576 85 K N -0.693 119.705 120.400 -0.003 0.000 3.160 85 K HA -0.092 4.228 4.320 -0.000 0.000 0.280 85 K C 1.550 178.148 176.600 -0.004 0.000 1.154 85 K CA 2.385 58.669 56.287 -0.004 0.000 0.822 85 K CB -1.966 30.531 32.500 -0.006 0.000 1.239 85 K HN 2.892 nan 8.250 nan 0.000 0.489 86 G N -0.221 108.578 108.800 -0.002 0.000 2.527 86 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.227 86 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.227 86 G C 0.006 174.904 174.900 -0.003 0.000 1.291 86 G CA 0.416 45.515 45.100 -0.001 0.000 0.904 86 G HN 0.324 nan 8.290 nan 0.000 0.577 87 K N -0.730 119.667 120.400 -0.004 0.000 2.727 87 K HA 0.657 4.977 4.320 -0.000 0.000 0.299 87 K C 0.958 177.546 176.600 -0.020 0.000 0.996 87 K CA 0.157 56.439 56.287 -0.009 0.000 1.212 87 K CB 0.492 32.990 32.500 -0.005 0.000 1.529 87 K HN 1.190 nan 8.250 nan 0.000 0.646 88 G N -0.093 108.688 108.800 -0.032 0.000 2.630 88 G HA2 0.358 4.318 3.960 -0.000 0.000 0.296 88 G HA3 0.358 4.318 3.960 -0.000 0.000 0.296 88 G C -1.383 173.481 174.900 -0.060 0.000 1.285 88 G CA -0.833 44.237 45.100 -0.050 0.000 0.958 88 G HN 0.604 nan 8.290 nan 0.000 0.479 89 N N -1.336 117.321 118.700 -0.070 0.000 2.434 89 N HA 0.460 5.200 4.740 -0.000 0.000 0.266 89 N C 0.158 175.600 175.510 -0.112 0.000 1.223 89 N CA -0.508 52.499 53.050 -0.071 0.000 0.972 89 N CB 1.485 39.938 38.487 -0.057 0.000 1.207 89 N HN 0.270 nan 8.380 nan 0.000 0.525 90 V N 0.942 120.790 119.914 -0.110 0.000 2.775 90 V HA 0.067 4.187 4.120 -0.000 0.000 0.299 90 V C 1.078 177.073 176.094 -0.165 0.000 1.062 90 V CA 0.169 62.366 62.300 -0.171 0.000 1.063 90 V CB 1.118 32.836 31.823 -0.176 0.000 0.994 90 V HN 0.687 nan 8.190 nan 0.000 0.483 91 E N 1.595 121.663 120.200 -0.220 0.000 2.280 91 E HA 0.299 4.649 4.350 -0.000 0.000 0.197 91 E C 0.702 177.267 176.600 -0.057 0.000 0.913 91 E CA 0.969 57.274 56.400 -0.158 0.000 0.995 91 E CB 1.142 30.669 29.700 -0.288 0.000 0.991 91 E HN 0.859 nan 8.360 nan 0.000 0.484 92 G N -0.967 107.803 108.800 -0.051 0.000 2.896 92 G HA2 0.505 4.465 3.960 -0.000 0.000 0.247 92 G HA3 0.505 4.465 3.960 -0.000 0.000 0.247 92 G C -1.588 173.174 174.900 -0.230 0.000 1.187 92 G CA -0.485 44.637 45.100 0.037 0.000 0.837 92 G HN 0.029 nan 8.290 nan 0.000 0.559 93 Y N -1.548 118.736 120.300 -0.027 0.000 2.615 93 Y HA 0.669 5.219 4.550 -0.000 0.000 0.341 93 Y C -0.006 175.747 175.900 -0.245 0.000 1.089 93 Y CA -0.732 57.280 58.100 -0.147 0.000 1.049 93 Y CB 2.482 40.833 38.460 -0.182 0.000 1.296 93 Y HN 0.698 nan 8.280 nan 0.000 0.470 94 V N -1.160 118.620 119.914 -0.223 0.000 3.147 94 V HA 1.017 5.137 4.120 -0.000 0.000 0.306 94 V C -1.411 174.492 176.094 -0.318 0.000 1.209 94 V CA -1.193 60.906 62.300 -0.335 0.000 1.023 94 V CB 1.585 33.024 31.823 -0.640 0.000 1.059 94 V HN 1.076 nan 8.190 nan 0.000 0.435 95 A N 2.269 124.955 122.820 -0.224 0.000 2.303 95 A HA 0.790 5.110 4.320 -0.000 0.000 0.320 95 A C -0.399 177.145 177.584 -0.067 0.000 1.192 95 A CA -0.694 51.247 52.037 -0.160 0.000 0.821 95 A CB 1.451 20.379 19.000 -0.120 0.000 1.188 95 A HN 1.522 nan 8.150 nan 0.000 0.492 96 V N 4.012 123.919 119.914 -0.012 0.000 2.390 96 V HA 0.106 4.226 4.120 -0.000 0.000 0.260 96 V C 0.224 176.381 176.094 0.104 0.000 1.043 96 V CA 0.123 62.526 62.300 0.171 0.000 1.047 96 V CB 0.354 32.302 31.823 0.209 0.000 1.066 96 V HN 0.584 nan 8.190 nan 0.000 0.481 97 V N 6.817 126.795 119.914 0.106 0.000 2.481 97 V HA 0.464 4.584 4.120 -0.000 0.000 0.286 97 V C 0.235 176.354 176.094 0.041 0.000 1.042 97 V CA -0.594 61.733 62.300 0.045 0.000 0.928 97 V CB 1.810 33.647 31.823 0.022 0.000 0.986 97 V HN 0.832 nan 8.190 nan 0.000 0.462 98 K N 4.781 125.194 120.400 0.022 0.000 2.395 98 K HA 0.540 4.860 4.320 -0.000 0.000 0.247 98 K C -2.827 173.780 176.600 0.011 0.000 0.973 98 K CA -2.044 54.252 56.287 0.015 0.000 0.828 98 K CB 1.989 34.499 32.500 0.016 0.000 1.272 98 K HN 0.309 nan 8.250 nan 0.000 0.439 99 P HA -0.022 nan 4.420 nan 0.000 0.264 99 P C 0.354 177.665 177.300 0.019 0.000 1.193 99 P CA 0.947 64.055 63.100 0.012 0.000 0.763 99 P CB 0.424 32.128 31.700 0.007 0.000 0.810 100 G N 1.639 110.455 108.800 0.026 0.000 2.176 100 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.232 100 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.232 100 G C 0.216 175.138 174.900 0.037 0.000 0.986 100 G CA -0.445 44.678 45.100 0.037 0.000 0.643 100 G HN 0.675 nan 8.290 nan 0.000 0.522 101 R N 1.085 121.596 120.500 0.018 0.000 2.254 101 R HA 0.562 4.902 4.340 -0.000 0.000 0.318 101 R C 0.304 176.593 176.300 -0.018 0.000 1.031 101 R CA -0.575 55.521 56.100 -0.007 0.000 0.905 101 R CB 0.888 31.177 30.300 -0.019 0.000 1.050 101 R HN 0.323 nan 8.270 nan 0.000 0.456 102 V N 7.956 127.844 119.914 -0.043 0.000 2.397 102 V HA 0.046 4.166 4.120 -0.000 0.000 0.262 102 V C 1.442 177.467 176.094 -0.115 0.000 1.047 102 V CA 0.108 62.377 62.300 -0.050 0.000 1.003 102 V CB 0.217 31.991 31.823 -0.082 0.000 1.037 102 V HN 0.874 nan 8.190 nan 0.000 0.480 103 M N 3.722 123.255 119.600 -0.112 0.000 2.134 103 M HA 0.206 4.686 4.480 -0.000 0.000 0.262 103 M C -0.014 175.960 176.300 -0.543 0.000 1.076 103 M CA 2.019 57.107 55.300 -0.353 0.000 1.143 103 M CB 0.088 32.512 32.600 -0.294 0.000 1.346 103 M HN 0.527 nan 8.290 nan 0.000 0.421 104 F N -0.303 119.643 119.950 -0.005 0.000 2.675 104 F HA 0.521 5.048 4.527 -0.000 0.000 0.324 104 F C -0.739 175.066 175.800 0.010 0.000 1.106 104 F CA -1.427 56.582 58.000 0.015 0.000 0.970 104 F CB 1.292 40.318 39.000 0.044 0.000 1.385 104 F HN 0.011 nan 8.300 nan 0.000 0.489 105 E N -0.516 119.857 120.200 0.288 0.000 2.422 105 E HA 0.572 4.922 4.350 -0.000 0.000 0.289 105 E C -2.074 174.679 176.600 0.254 0.000 0.985 105 E CA -1.111 55.384 56.400 0.158 0.000 0.812 105 E CB 1.884 31.565 29.700 -0.032 0.000 1.226 105 E HN 0.482 nan 8.360 nan 0.000 0.419 106 V N -0.514 119.548 119.914 0.248 0.000 2.713 106 V HA 0.976 5.096 4.120 -0.000 0.000 0.307 106 V C -0.076 176.186 176.094 0.281 0.000 1.052 106 V CA -0.366 62.124 62.300 0.318 0.000 0.967 106 V CB 1.203 33.186 31.823 0.267 0.000 1.019 106 V HN 0.931 nan 8.190 nan 0.000 0.459 107 A N 1.966 124.986 122.820 0.334 0.000 2.422 107 A HA 0.864 5.184 4.320 -0.000 0.000 0.302 107 A C 0.473 178.147 177.584 0.150 0.000 1.041 107 A CA -0.273 51.926 52.037 0.269 0.000 0.708 107 A CB 1.186 20.433 19.000 0.412 0.000 1.257 107 A HN 2.716 nan 8.150 nan 0.000 0.414 108 G N 0.291 109.149 108.800 0.097 0.000 2.531 108 G HA2 0.250 4.210 3.960 -0.000 0.000 0.283 108 G HA3 0.250 4.210 3.960 -0.000 0.000 0.283 108 G C -0.409 174.446 174.900 -0.075 0.000 1.068 108 G CA 0.179 45.291 45.100 0.020 0.000 1.273 108 G HN 1.804 nan 8.290 nan 0.000 0.532 109 V N -0.096 119.766 119.914 -0.085 0.000 3.236 109 V HA 0.692 4.812 4.120 -0.000 0.000 0.287 109 V C 0.562 176.573 176.094 -0.138 0.000 1.491 109 V CA -0.360 61.840 62.300 -0.166 0.000 1.037 109 V CB 1.794 33.453 31.823 -0.273 0.000 1.160 109 V HN 1.091 nan 8.190 nan 0.000 0.453 110 T N 0.329 114.813 114.554 -0.116 0.000 2.916 110 T HA 0.087 4.437 4.350 -0.000 0.000 0.303 110 T C 1.127 175.726 174.700 -0.167 0.000 1.025 110 T CA 0.935 62.981 62.100 -0.091 0.000 1.142 110 T CB 0.728 69.569 68.868 -0.045 0.000 0.947 110 T HN 0.938 nan 8.240 nan 0.000 0.544 111 E N 2.540 122.638 120.200 -0.170 0.000 2.086 111 E HA -0.266 4.084 4.350 -0.000 0.000 0.200 111 E C 1.778 178.267 176.600 -0.184 0.000 1.012 111 E CA 2.098 58.333 56.400 -0.275 0.000 0.812 111 E CB -0.123 29.555 29.700 -0.038 0.000 0.743 111 E HN 0.935 nan 8.360 nan 0.000 0.453 112 E N -0.096 120.060 120.200 -0.073 0.000 2.097 112 E HA -0.291 4.059 4.350 -0.000 0.000 0.196 112 E C 2.155 178.744 176.600 -0.017 0.000 1.000 112 E CA 1.757 58.142 56.400 -0.026 0.000 0.804 112 E CB 0.019 29.723 29.700 0.007 0.000 0.740 112 E HN 0.398 nan 8.360 nan 0.000 0.454 113 Q N -0.428 119.367 119.800 -0.009 0.000 2.096 113 Q HA -0.058 4.282 4.340 -0.000 0.000 0.197 113 Q C 2.254 178.243 176.000 -0.019 0.000 0.964 113 Q CA 0.988 56.839 55.803 0.080 0.000 0.838 113 Q CB -0.079 28.753 28.738 0.157 0.000 0.906 113 Q HN 0.348 nan 8.270 nan 0.000 0.444 114 A N 1.174 123.909 122.820 -0.141 0.000 1.883 114 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 114 A C 2.002 179.487 177.584 -0.164 0.000 1.186 114 A CA 1.379 53.290 52.037 -0.210 0.000 0.624 114 A CB -0.447 18.160 19.000 -0.655 0.000 0.822 114 A HN 0.269 nan 8.150 nan 0.000 0.444 115 M N -1.027 118.472 119.600 -0.168 0.000 2.700 115 M HA -0.037 4.443 4.480 -0.000 0.000 0.249 115 M C 1.649 177.904 176.300 -0.074 0.000 1.082 115 M CA 1.230 56.488 55.300 -0.069 0.000 1.077 115 M CB -0.602 31.982 32.600 -0.026 0.000 1.477 115 M HN 0.548 nan 8.290 nan 0.000 0.529 116 E N 0.423 120.542 120.200 -0.135 0.000 2.228 116 E HA 0.199 4.549 4.350 -0.000 0.000 0.197 116 E C 1.917 178.304 176.600 -0.356 0.000 0.909 116 E CA 1.125 57.405 56.400 -0.201 0.000 0.911 116 E CB -0.123 29.463 29.700 -0.190 0.000 0.887 116 E HN 0.240 nan 8.360 nan 0.000 0.481 117 A N 1.275 123.795 122.820 -0.501 0.000 1.908 117 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 117 A C 2.266 179.685 177.584 -0.276 0.000 1.181 117 A CA 1.497 53.234 52.037 -0.501 0.000 0.627 117 A CB -0.868 17.880 19.000 -0.419 0.000 0.818 117 A HN 0.327 nan 8.150 nan 0.000 0.445 118 L N -1.329 119.792 121.223 -0.170 0.000 2.017 118 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 118 L C 2.828 179.641 176.870 -0.094 0.000 1.073 118 L CA 1.754 56.527 54.840 -0.111 0.000 0.745 118 L CB -0.518 41.523 42.059 -0.030 0.000 0.894 118 L HN 0.465 nan 8.230 nan 0.000 0.432 119 R N 0.348 120.802 120.500 -0.077 0.000 2.105 119 R HA -0.201 4.139 4.340 -0.000 0.000 0.239 119 R C 2.173 178.482 176.300 0.015 0.000 1.135 119 R CA 1.428 57.507 56.100 -0.035 0.000 0.967 119 R CB -0.007 30.288 30.300 -0.008 0.000 0.861 119 R HN 0.278 nan 8.270 nan 0.000 0.442 120 I N 0.506 121.067 120.570 -0.015 0.000 2.233 120 I HA -0.128 4.042 4.170 -0.000 0.000 0.243 120 I C 2.603 178.725 176.117 0.008 0.000 1.093 120 I CA 1.245 62.571 61.300 0.043 0.000 1.380 120 I CB -1.767 36.204 38.000 -0.048 0.000 1.067 120 I HN 0.182 nan 8.210 nan 0.000 0.413 121 A N 1.718 124.473 122.820 -0.109 0.000 1.869 121 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 121 A C 2.521 180.064 177.584 -0.068 0.000 1.203 121 A CA 2.523 54.461 52.037 -0.166 0.000 0.638 121 A CB -1.622 17.181 19.000 -0.328 0.000 0.831 121 A HN 0.448 nan 8.150 nan 0.000 0.450 122 G N -1.933 106.829 108.800 -0.064 0.000 2.517 122 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.222 122 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.222 122 G C 1.460 176.306 174.900 -0.089 0.000 1.109 122 G CA 1.272 46.331 45.100 -0.068 0.000 0.746 122 G HN 0.733 nan 8.290 nan 0.000 0.576 123 H N 0.306 119.364 119.070 -0.019 0.000 2.436 123 H HA 0.056 4.612 4.556 -0.000 0.000 0.294 123 H C 2.262 177.588 175.328 -0.004 0.000 1.048 123 H CA 1.144 57.186 56.048 -0.010 0.000 1.353 123 H CB 0.291 30.042 29.762 -0.018 0.000 1.414 123 H HN 0.218 nan 8.280 nan 0.000 0.536 124 K N 0.850 121.313 120.400 0.105 0.000 2.288 124 K HA 0.058 4.378 4.320 -0.000 0.000 0.201 124 K C 0.992 177.632 176.600 0.067 0.000 1.048 124 K CA 0.130 56.457 56.287 0.066 0.000 0.956 124 K CB -0.196 32.323 32.500 0.032 0.000 0.746 124 K HN 0.216 nan 8.250 nan 0.000 0.461 125 L N 3.033 124.296 121.223 0.067 0.000 2.417 125 L HA 0.078 4.418 4.340 -0.000 0.000 0.268 125 L C -1.023 175.877 176.870 0.051 0.000 1.158 125 L CA -1.262 53.622 54.840 0.073 0.000 0.819 125 L CB 0.587 42.701 42.059 0.091 0.000 1.112 125 L HN -0.057 nan 8.230 nan 0.000 0.458 126 P HA 0.037 nan 4.420 nan 0.000 0.245 126 P C -0.071 177.243 177.300 0.023 0.000 1.206 126 P CA 0.659 63.780 63.100 0.036 0.000 0.781 126 P CB 0.176 31.899 31.700 0.037 0.000 0.994 127 I N -3.831 116.752 120.570 0.023 0.000 2.910 127 I HA 0.542 4.712 4.170 -0.000 0.000 0.310 127 I C -0.385 175.733 176.117 0.001 0.000 1.043 127 I CA -1.730 59.576 61.300 0.011 0.000 1.053 127 I CB 2.101 40.110 38.000 0.016 0.000 1.242 127 I HN -0.408 nan 8.210 nan 0.000 0.452 128 K N 2.225 122.622 120.400 -0.005 0.000 2.270 128 K HA 0.425 4.745 4.320 -0.000 0.000 0.276 128 K C -0.419 176.178 176.600 -0.004 0.000 1.023 128 K CA -0.064 56.213 56.287 -0.016 0.000 0.955 128 K CB 1.106 33.598 32.500 -0.014 0.000 0.975 128 K HN 0.854 nan 8.250 nan 0.000 0.471 129 T N -0.344 114.204 114.554 -0.011 0.000 2.883 129 T HA 0.463 4.813 4.350 -0.000 0.000 0.296 129 T C -0.972 173.734 174.700 0.010 0.000 1.117 129 T CA -1.108 60.998 62.100 0.011 0.000 1.006 129 T CB 1.971 70.856 68.868 0.027 0.000 1.191 129 T HN 0.464 nan 8.240 nan 0.000 0.508 130 K N 0.503 120.921 120.400 0.030 0.000 2.328 130 K HA 0.698 5.018 4.320 -0.000 0.000 0.246 130 K C -1.341 175.289 176.600 0.051 0.000 0.955 130 K CA -1.116 55.193 56.287 0.036 0.000 0.817 130 K CB 1.664 34.190 32.500 0.043 0.000 1.208 130 K HN 0.678 nan 8.250 nan 0.000 0.432 131 I N 4.655 125.256 120.570 0.053 0.000 2.328 131 I HA 0.202 4.372 4.170 -0.000 0.000 0.287 131 I C -0.024 176.136 176.117 0.071 0.000 1.012 131 I CA -1.084 60.257 61.300 0.068 0.000 1.195 131 I CB 1.445 39.488 38.000 0.072 0.000 1.350 131 I HN 0.373 nan 8.210 nan 0.000 0.464 132 V N 3.714 123.662 119.914 0.057 0.000 2.834 132 V HA 0.575 4.695 4.120 -0.000 0.000 0.313 132 V C 0.503 176.536 176.094 -0.102 0.000 1.060 132 V CA -0.619 61.700 62.300 0.031 0.000 0.989 132 V CB 2.149 34.030 31.823 0.097 0.000 1.041 132 V HN 0.746 nan 8.190 nan 0.000 0.459 133 R N 0.561 120.964 120.500 -0.162 0.000 1.741 133 R HA 0.516 4.856 4.340 -0.000 0.000 0.135 133 R C 1.048 177.027 176.300 -0.536 0.000 2.034 133 R CA -0.228 55.649 56.100 -0.372 0.000 1.732 133 R CB 0.147 30.288 30.300 -0.264 0.000 1.201 133 R HN 0.665 nan 8.270 nan 0.000 0.485 134 R N 0.226 120.514 120.500 -0.354 0.000 2.371 134 R HA 0.009 4.349 4.340 -0.000 0.000 0.261 134 R C 0.280 176.689 176.300 0.181 0.000 0.768 134 R CA 0.194 56.075 56.100 -0.364 0.000 0.992 134 R CB 0.364 30.484 30.300 -0.301 0.000 1.687 134 R HN 0.553 nan 8.270 nan 0.000 0.463 135 D N 1.498 122.052 120.400 0.256 0.000 2.323 135 D HA -0.239 4.401 4.640 -0.000 0.000 0.271 135 D C 1.008 177.432 176.300 0.207 0.000 1.395 135 D CA 1.530 55.655 54.000 0.208 0.000 1.158 135 D CB -0.413 40.473 40.800 0.144 0.000 1.976 135 D HN 0.092 nan 8.370 nan 0.000 0.644 136 A N -0.569 122.288 122.820 0.062 0.000 2.281 136 A HA 0.050 4.370 4.320 -0.000 0.000 0.231 136 A C 0.336 177.815 177.584 -0.175 0.000 1.317 136 A CA -0.211 51.774 52.037 -0.087 0.000 0.959 136 A CB -1.207 17.692 19.000 -0.167 0.000 0.900 136 A HN 0.344 nan 8.150 nan 0.000 0.497 137 Y N 0.750 121.050 120.300 -0.000 0.000 2.496 137 Y HA 0.092 4.642 4.550 -0.000 0.000 0.313 137 Y C -0.108 175.788 175.900 -0.007 0.000 1.184 137 Y CA -1.148 56.973 58.100 0.035 0.000 1.275 137 Y CB -0.232 38.286 38.460 0.096 0.000 1.103 137 Y HN 0.348 nan 8.280 nan 0.000 0.513 138 D N 1.833 122.264 120.400 0.053 0.000 2.295 138 D HA 0.105 4.745 4.640 -0.000 0.000 0.248 138 D C -0.068 176.189 176.300 -0.071 0.000 1.154 138 D CA 0.031 54.034 54.000 0.004 0.000 0.857 138 D CB 1.039 41.841 40.800 0.004 0.000 1.117 138 D HN 0.016 nan 8.370 nan 0.000 0.468 139 E N 0.716 120.867 120.200 -0.082 0.000 6.456 139 E HA -0.125 4.225 4.350 -0.000 0.000 0.224 139 E C -1.244 175.208 176.600 -0.247 0.000 1.370 139 E CA 0.267 56.592 56.400 -0.126 0.000 1.397 139 E CB -0.872 28.775 29.700 -0.089 0.000 0.962 139 E HN 0.655 nan 8.360 nan 0.000 0.301 140 A N 4.859 127.469 122.820 -0.351 0.000 3.200 140 A HA 0.301 4.621 4.320 -0.000 0.000 0.274 140 A C 0.056 177.431 177.584 -0.348 0.000 1.220 140 A CA -0.572 51.080 52.037 -0.641 0.000 0.904 140 A CB 0.625 18.578 19.000 -1.746 0.000 1.415 140 A HN 0.255 nan 8.150 nan 0.000 0.630 141 Q N 0.000 119.721 119.800 -0.132 0.000 2.315 141 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 141 Q CA 0.000 55.799 55.803 -0.007 0.000 1.022 141 Q CB 0.000 28.732 28.738 -0.010 0.000 1.108 141 Q HN 0.000 nan 8.270 nan 0.000 0.481