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 1ynr_1_A DATA FIRST_RESID 1 DATA SEQUENCE NEQLAKQKGC MACHDLKAKK VGPAYADVAK KYAGRKDAVD YLAGKIKKGG DATA SEQUENCE SGVWGSVPMP PQNVTDAEAK QLAQWILSIK 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 174.692 175.510 -1.363 0.000 1.280 1 N CA 0.000 52.618 53.050 -0.720 0.000 0.885 1 N CB 0.000 38.259 38.487 -0.379 0.000 1.341 2 E N -0.306 118.968 120.200 -1.544 0.000 2.106 2 E HA -0.156 4.194 4.350 0.000 0.000 0.192 2 E C 1.266 177.462 176.600 -0.673 0.000 0.984 2 E CA 1.353 56.918 56.400 -1.392 0.000 0.806 2 E CB 0.109 29.448 29.700 -0.602 0.000 0.750 2 E HN 0.404 nan 8.360 nan 0.000 0.458 3 Q N 0.276 119.814 119.800 -0.438 0.000 2.167 3 Q HA -0.144 4.196 4.340 0.000 0.000 0.202 3 Q C 2.270 178.128 176.000 -0.237 0.000 0.970 3 Q CA 0.669 56.318 55.803 -0.256 0.000 0.855 3 Q CB -0.209 28.421 28.738 -0.180 0.000 0.911 3 Q HN 0.299 nan 8.270 nan 0.000 0.438 4 L N 0.617 121.667 121.223 -0.287 0.000 2.027 4 L HA -0.080 4.261 4.340 0.000 0.000 0.206 4 L C 2.139 178.890 176.870 -0.199 0.000 1.074 4 L CA 2.151 56.864 54.840 -0.211 0.000 0.745 4 L CB -0.969 40.971 42.059 -0.199 0.000 0.898 4 L HN 0.106 nan 8.230 nan 0.000 0.433 5 A N -0.615 122.016 122.820 -0.315 0.000 1.883 5 A HA -0.265 4.055 4.320 0.000 0.000 0.217 5 A C 2.387 179.924 177.584 -0.079 0.000 1.186 5 A CA 2.137 54.056 52.037 -0.197 0.000 0.624 5 A CB -0.583 18.210 19.000 -0.344 0.000 0.822 5 A HN 0.506 nan 8.150 nan 0.000 0.444 6 K N -1.144 119.186 120.400 -0.117 0.000 2.026 6 K HA -0.220 4.100 4.320 0.000 0.000 0.208 6 K C 2.423 179.004 176.600 -0.031 0.000 1.048 6 K CA 1.715 57.977 56.287 -0.041 0.000 0.929 6 K CB -0.153 32.313 32.500 -0.057 0.000 0.713 6 K HN 0.561 nan 8.250 nan 0.000 0.439 7 Q N 1.484 121.249 119.800 -0.059 0.000 2.096 7 Q HA -0.151 4.189 4.340 0.000 0.000 0.204 7 Q C 1.531 177.517 176.000 -0.024 0.000 0.982 7 Q CA 1.722 57.499 55.803 -0.043 0.000 0.850 7 Q CB 0.109 28.812 28.738 -0.058 0.000 0.901 7 Q HN -0.027 nan 8.270 nan 0.000 0.422 8 K N -0.915 119.471 120.400 -0.024 0.000 2.439 8 K HA 0.066 4.386 4.320 0.000 0.000 0.197 8 K C 1.001 177.613 176.600 0.019 0.000 1.041 8 K CA 0.882 57.166 56.287 -0.004 0.000 0.970 8 K CB -0.015 32.483 32.500 -0.003 0.000 0.773 8 K HN 0.491 nan 8.250 nan 0.000 0.479 9 G N 0.573 109.389 108.800 0.027 0.000 2.141 9 G HA2 -0.285 3.675 3.960 0.000 0.000 0.231 9 G HA3 -0.285 3.675 3.960 0.000 0.000 0.231 9 G C 1.165 176.115 174.900 0.084 0.000 0.984 9 G CA 0.248 45.374 45.100 0.044 0.000 0.660 9 G HN 0.275 nan 8.290 nan 0.000 0.525 10 C N -0.067 119.307 119.300 0.123 0.000 2.413 10 C HA -0.015 4.445 4.460 0.000 0.000 0.277 10 C C 2.723 177.878 174.990 0.275 0.000 1.265 10 C CA 1.736 60.896 59.018 0.236 0.000 1.752 10 C CB -0.843 27.075 27.740 0.296 0.000 1.998 10 C HN 0.546 nan 8.230 nan 0.000 0.489 11 M N 1.500 121.231 119.600 0.220 0.000 2.700 11 M HA 0.057 4.537 4.480 0.000 0.000 0.249 11 M C 2.135 178.483 176.300 0.079 0.000 1.082 11 M CA 0.845 56.252 55.300 0.178 0.000 1.077 11 M CB -0.743 31.955 32.600 0.164 0.000 1.477 11 M HN 0.397 nan 8.290 nan 0.000 0.529 12 A N -1.483 121.371 122.820 0.058 0.000 1.972 12 A HA -0.153 4.167 4.320 0.000 0.000 0.219 12 A C 2.101 179.666 177.584 -0.033 0.000 1.169 12 A CA 1.776 53.821 52.037 0.013 0.000 0.635 12 A CB -0.680 18.327 19.000 0.013 0.000 0.810 12 A HN 0.594 nan 8.150 nan 0.000 0.446 13 C N -2.121 117.140 119.300 -0.065 0.000 3.545 13 C HA 0.358 4.818 4.460 0.000 0.000 0.368 13 C C 0.436 175.172 174.990 -0.423 0.000 1.400 13 C CA -0.622 58.259 59.018 -0.229 0.000 1.848 13 C CB -0.602 26.968 27.740 -0.284 0.000 2.576 13 C HN 0.544 nan 8.230 nan 0.000 0.683 14 H N 0.662 119.633 119.070 -0.165 0.000 2.572 14 H HA 0.506 5.062 4.556 0.000 0.000 0.359 14 H C -1.514 173.607 175.328 -0.345 0.000 1.134 14 H CA 0.035 55.846 56.048 -0.395 0.000 1.187 14 H CB 2.029 31.349 29.762 -0.736 0.000 1.597 14 H HN 0.212 nan 8.280 nan 0.000 0.524 15 D N 0.748 120.996 120.400 -0.253 0.000 2.490 15 D HA 0.232 4.872 4.640 0.000 0.000 0.232 15 D C 1.105 177.351 176.300 -0.091 0.000 1.053 15 D CA -0.655 53.295 54.000 -0.083 0.000 0.914 15 D CB 1.791 42.565 40.800 -0.042 0.000 1.431 15 D HN 0.337 nan 8.370 nan 0.000 0.483 16 L N 0.966 122.291 121.223 0.170 0.000 2.042 16 L HA -0.119 4.221 4.340 0.000 0.000 0.210 16 L C 1.769 178.671 176.870 0.053 0.000 1.076 16 L CA 1.159 56.122 54.840 0.206 0.000 0.749 16 L CB -0.216 41.955 42.059 0.188 0.000 0.893 16 L HN 0.407 nan 8.230 nan 0.000 0.432 17 K N -1.371 119.040 120.400 0.019 0.000 2.493 17 K HA 0.299 4.619 4.320 0.000 0.000 0.201 17 K C 0.567 177.153 176.600 -0.023 0.000 1.355 17 K CA 0.441 56.727 56.287 -0.001 0.000 0.953 17 K CB 0.490 32.999 32.500 0.014 0.000 1.316 17 K HN 0.086 nan 8.250 nan 0.000 0.522 18 A N 2.184 124.988 122.820 -0.027 0.000 2.351 18 A HA 0.251 4.571 4.320 0.000 0.000 0.257 18 A C -0.367 177.174 177.584 -0.071 0.000 1.087 18 A CA -0.029 51.985 52.037 -0.038 0.000 0.798 18 A CB 0.193 19.177 19.000 -0.027 0.000 1.033 18 A HN 0.064 nan 8.150 nan 0.000 0.488 19 K N 2.343 122.706 120.400 -0.062 0.000 2.250 19 K HA 0.208 4.529 4.320 0.000 0.000 0.280 19 K C 0.129 176.678 176.600 -0.086 0.000 1.098 19 K CA -0.229 56.009 56.287 -0.081 0.000 0.916 19 K CB 1.021 33.493 32.500 -0.046 0.000 1.209 19 K HN 0.642 nan 8.250 nan 0.000 0.461 20 K N 0.999 121.321 120.400 -0.129 0.000 4.085 20 K HA 0.153 4.473 4.320 0.000 0.000 0.195 20 K C 1.566 178.082 176.600 -0.140 0.000 1.134 20 K CA -0.370 55.843 56.287 -0.125 0.000 1.809 20 K CB -0.123 32.293 32.500 -0.140 0.000 2.561 20 K HN 0.073 nan 8.250 nan 0.000 0.604 21 V N 1.204 121.007 119.914 -0.184 0.000 2.346 21 V HA -0.037 4.083 4.120 0.000 0.000 0.244 21 V C 1.312 177.271 176.094 -0.226 0.000 1.037 21 V CA 1.590 63.786 62.300 -0.172 0.000 1.029 21 V CB -0.276 31.450 31.823 -0.162 0.000 0.663 21 V HN 0.664 nan 8.190 nan 0.000 0.454 22 G N 0.175 108.715 108.800 -0.434 0.000 2.511 22 G HA2 0.518 4.478 3.960 0.000 0.000 0.316 22 G HA3 0.518 4.478 3.960 0.000 0.000 0.316 22 G C -2.763 171.913 174.900 -0.373 0.000 1.210 22 G CA -1.217 43.592 45.100 -0.486 0.000 0.969 22 G HN 0.182 nan 8.290 nan 0.000 0.492 23 P HA 0.245 nan 4.420 nan 0.000 0.269 23 P C 0.106 177.197 177.300 -0.349 0.000 1.215 23 P CA -0.013 62.761 63.100 -0.544 0.000 0.780 23 P CB 0.696 31.512 31.700 -1.473 0.000 0.898 24 A N 2.682 125.323 122.820 -0.298 0.000 2.531 24 A HA 0.003 4.323 4.320 0.000 0.000 0.236 24 A C 1.036 178.470 177.584 -0.249 0.000 1.062 24 A CA 0.074 51.963 52.037 -0.246 0.000 0.760 24 A CB -0.719 18.201 19.000 -0.133 0.000 0.995 24 A HN 0.601 nan 8.150 nan 0.000 0.501 25 Y N 1.957 122.180 120.300 -0.128 0.000 2.165 25 Y HA -0.266 4.284 4.550 0.000 0.000 0.286 25 Y C 2.650 178.436 175.900 -0.190 0.000 1.155 25 Y CA 1.619 59.590 58.100 -0.216 0.000 1.164 25 Y CB -0.324 37.954 38.460 -0.304 0.000 0.978 25 Y HN 0.739 nan 8.280 nan 0.000 0.513 26 A N 0.274 123.101 122.820 0.013 0.000 1.940 26 A HA -0.222 4.098 4.320 0.000 0.000 0.219 26 A C 1.697 179.285 177.584 0.006 0.000 1.176 26 A CA 2.140 54.169 52.037 -0.014 0.000 0.631 26 A CB -0.602 18.392 19.000 -0.010 0.000 0.814 26 A HN 0.382 nan 8.150 nan 0.000 0.446 27 D N -0.442 119.952 120.400 -0.010 0.000 2.149 27 D HA -0.057 4.583 4.640 0.000 0.000 0.201 27 D C 2.049 178.446 176.300 0.162 0.000 0.972 27 D CA 1.189 55.220 54.000 0.051 0.000 0.835 27 D CB -0.404 40.396 40.800 0.001 0.000 0.966 27 D HN 0.231 nan 8.370 nan 0.000 0.476 28 V N 1.532 121.482 119.914 0.060 0.000 2.295 28 V HA -0.249 3.871 4.120 0.000 0.000 0.246 28 V C 2.555 178.832 176.094 0.305 0.000 1.049 28 V CA 1.833 64.311 62.300 0.297 0.000 1.024 28 V CB -0.868 31.073 31.823 0.196 0.000 0.648 28 V HN 0.184 nan 8.190 nan 0.000 0.447 29 A N 0.092 122.996 122.820 0.139 0.000 1.883 29 A HA -0.303 4.017 4.320 0.000 0.000 0.217 29 A C 2.346 179.986 177.584 0.093 0.000 1.186 29 A CA 2.406 54.498 52.037 0.093 0.000 0.624 29 A CB -0.522 18.471 19.000 -0.011 0.000 0.822 29 A HN 0.576 nan 8.150 nan 0.000 0.444 30 K N -0.064 120.377 120.400 0.069 0.000 2.026 30 K HA -0.194 4.127 4.320 0.000 0.000 0.208 30 K C 2.169 178.769 176.600 -0.001 0.000 1.048 30 K CA 1.833 58.142 56.287 0.037 0.000 0.929 30 K CB -0.236 32.286 32.500 0.037 0.000 0.713 30 K HN 0.408 nan 8.250 nan 0.000 0.439 31 K N -0.396 119.991 120.400 -0.022 0.000 2.063 31 K HA -0.189 4.131 4.320 0.000 0.000 0.208 31 K C 1.179 177.540 176.600 -0.399 0.000 1.048 31 K CA 1.801 57.920 56.287 -0.281 0.000 0.928 31 K CB -0.107 32.119 32.500 -0.456 0.000 0.713 31 K HN 0.312 nan 8.250 nan 0.000 0.442 32 Y N 0.058 120.406 120.300 0.080 0.000 2.485 32 Y HA 0.340 4.890 4.550 0.000 0.000 0.260 32 Y C 0.407 176.321 175.900 0.024 0.000 1.173 32 Y CA -0.519 57.607 58.100 0.043 0.000 1.252 32 Y CB 0.446 38.959 38.460 0.089 0.000 1.123 32 Y HN 0.028 nan 8.280 nan 0.000 0.524 33 A N 0.807 123.692 122.820 0.107 0.000 2.566 33 A HA 0.346 4.666 4.320 0.000 0.000 0.245 33 A C 1.626 179.241 177.584 0.051 0.000 1.056 33 A CA 1.115 53.192 52.037 0.067 0.000 0.757 33 A CB -0.845 18.174 19.000 0.032 0.000 0.979 33 A HN 0.944 nan 8.150 nan 0.000 0.508 34 G N 2.158 110.987 108.800 0.049 0.000 2.199 34 G HA2 -0.222 3.738 3.960 0.000 0.000 0.254 34 G HA3 -0.222 3.738 3.960 0.000 0.000 0.254 34 G C 0.403 175.325 174.900 0.037 0.000 0.982 34 G CA 0.233 45.353 45.100 0.033 0.000 0.632 34 G HN 0.835 nan 8.290 nan 0.000 0.529 35 R N 0.654 121.190 120.500 0.060 0.000 2.347 35 R HA 0.339 4.679 4.340 0.000 0.000 0.304 35 R C 1.400 177.727 176.300 0.044 0.000 1.072 35 R CA 0.183 56.315 56.100 0.054 0.000 0.980 35 R CB 1.161 31.514 30.300 0.089 0.000 0.986 35 R HN 0.466 nan 8.270 nan 0.000 0.448 36 K N 1.939 122.356 120.400 0.028 0.000 2.074 36 K HA -0.184 4.136 4.320 0.000 0.000 0.209 36 K C 0.667 177.285 176.600 0.030 0.000 1.048 36 K CA 2.157 58.459 56.287 0.025 0.000 0.926 36 K CB 0.201 32.712 32.500 0.017 0.000 0.713 36 K HN 0.595 nan 8.250 nan 0.000 0.444 37 D N -0.685 119.734 120.400 0.031 0.000 2.395 37 D HA 0.072 4.712 4.640 0.000 0.000 0.226 37 D C 1.128 177.466 176.300 0.063 0.000 1.146 37 D CA 0.357 54.383 54.000 0.043 0.000 0.830 37 D CB 0.452 41.278 40.800 0.043 0.000 0.958 37 D HN 0.245 nan 8.370 nan 0.000 0.501 38 A N 0.593 123.446 122.820 0.055 0.000 1.908 38 A HA -0.132 4.188 4.320 0.000 0.000 0.218 38 A C 2.279 179.894 177.584 0.051 0.000 1.181 38 A CA 1.414 53.483 52.037 0.055 0.000 0.627 38 A CB -0.732 18.318 19.000 0.083 0.000 0.818 38 A HN 0.203 nan 8.150 nan 0.000 0.445 39 V N 0.459 120.397 119.914 0.040 0.000 2.261 39 V HA -0.242 3.878 4.120 0.000 0.000 0.246 39 V C 2.223 178.325 176.094 0.013 0.000 1.047 39 V CA 2.402 64.715 62.300 0.023 0.000 1.015 39 V CB -0.837 30.998 31.823 0.022 0.000 0.642 39 V HN 0.498 nan 8.190 nan 0.000 0.446 40 D N -1.251 119.167 120.400 0.029 0.000 2.117 40 D HA -0.180 4.460 4.640 0.000 0.000 0.198 40 D C 1.892 178.199 176.300 0.011 0.000 0.982 40 D CA 1.408 55.420 54.000 0.019 0.000 0.828 40 D CB -0.359 40.460 40.800 0.032 0.000 0.967 40 D HN 0.568 nan 8.370 nan 0.000 0.464 41 Y N 1.301 121.560 120.300 -0.068 0.000 2.097 41 Y HA -0.188 4.362 4.550 0.000 0.000 0.282 41 Y C 2.060 177.887 175.900 -0.122 0.000 1.152 41 Y CA 1.546 59.586 58.100 -0.100 0.000 1.136 41 Y CB -0.412 37.959 38.460 -0.148 0.000 0.975 41 Y HN -0.067 nan 8.280 nan 0.000 0.498 42 L N -0.413 120.674 121.223 -0.227 0.000 2.109 42 L HA -0.128 4.212 4.340 0.000 0.000 0.207 42 L C 2.812 179.562 176.870 -0.199 0.000 1.086 42 L CA 0.868 55.539 54.840 -0.281 0.000 0.760 42 L CB -1.033 40.955 42.059 -0.119 0.000 0.910 42 L HN 0.349 nan 8.230 nan 0.000 0.437 43 A N 0.696 123.443 122.820 -0.121 0.000 1.892 43 A HA -0.202 4.118 4.320 0.000 0.000 0.218 43 A C 2.396 179.915 177.584 -0.108 0.000 1.188 43 A CA 2.070 54.058 52.037 -0.082 0.000 0.631 43 A CB -1.322 17.651 19.000 -0.045 0.000 0.822 43 A HN 0.448 nan 8.150 nan 0.000 0.447 44 G N -0.615 108.093 108.800 -0.154 0.000 2.402 44 G HA2 -0.183 3.777 3.960 0.000 0.000 0.216 44 G HA3 -0.183 3.777 3.960 0.000 0.000 0.216 44 G C 1.591 176.389 174.900 -0.171 0.000 1.162 44 G CA 1.043 46.056 45.100 -0.145 0.000 0.777 44 G HN 0.394 nan 8.290 nan 0.000 0.539 45 K N 0.455 120.682 120.400 -0.288 0.000 2.097 45 K HA 0.043 4.363 4.320 0.000 0.000 0.206 45 K C 2.397 178.940 176.600 -0.096 0.000 1.049 45 K CA 0.627 56.780 56.287 -0.224 0.000 0.933 45 K CB -0.530 31.770 32.500 -0.334 0.000 0.717 45 K HN 0.418 nan 8.250 nan 0.000 0.442 46 I N 0.891 121.410 120.570 -0.086 0.000 2.202 46 I HA -0.281 3.889 4.170 0.000 0.000 0.242 46 I C 2.210 178.318 176.117 -0.016 0.000 1.091 46 I CA 1.319 62.603 61.300 -0.027 0.000 1.368 46 I CB -0.138 37.849 38.000 -0.022 0.000 1.058 46 I HN 0.123 nan 8.210 nan 0.000 0.410 47 K N 0.721 121.101 120.400 -0.033 0.000 2.026 47 K HA -0.142 4.178 4.320 0.000 0.000 0.208 47 K C 1.984 178.574 176.600 -0.015 0.000 1.048 47 K CA 1.359 57.633 56.287 -0.022 0.000 0.929 47 K CB -0.016 32.467 32.500 -0.029 0.000 0.713 47 K HN 0.226 nan 8.250 nan 0.000 0.439 48 K N -0.316 120.069 120.400 -0.026 0.000 2.352 48 K HA 0.107 4.427 4.320 0.000 0.000 0.194 48 K C 0.840 177.439 176.600 -0.002 0.000 1.038 48 K CA 0.476 56.753 56.287 -0.015 0.000 1.023 48 K CB 0.904 33.389 32.500 -0.024 0.000 0.840 48 K HN 0.322 nan 8.250 nan 0.000 0.519 49 G N 0.949 109.749 108.800 0.001 0.000 2.601 49 G HA2 -0.067 3.893 3.960 0.000 0.000 0.252 49 G HA3 -0.067 3.893 3.960 0.000 0.000 0.252 49 G C 0.100 175.017 174.900 0.028 0.000 1.294 49 G CA -0.524 44.591 45.100 0.025 0.000 0.912 49 G HN 0.613 nan 8.290 nan 0.000 0.574 50 G N -2.775 106.057 108.800 0.053 0.000 2.337 50 G HA2 0.664 4.624 3.960 0.000 0.000 0.298 50 G HA3 0.664 4.624 3.960 0.000 0.000 0.298 50 G C -0.714 174.242 174.900 0.093 0.000 1.335 50 G CA 0.780 45.921 45.100 0.068 0.000 0.875 50 G HN 2.090 nan 8.290 nan 0.000 0.579 51 S N -2.057 113.704 115.700 0.100 0.000 2.579 51 S HA 0.731 5.202 4.470 0.000 0.000 0.272 51 S C 0.871 175.536 174.600 0.108 0.000 1.141 51 S CA 1.210 59.472 58.200 0.102 0.000 0.843 51 S CB 1.246 64.487 63.200 0.069 0.000 1.122 51 S HN 2.784 nan 8.310 nan 0.000 0.468 52 G N 0.573 109.437 108.800 0.106 0.000 2.199 52 G HA2 -0.250 3.710 3.960 0.000 0.000 0.254 52 G HA3 -0.250 3.710 3.960 0.000 0.000 0.254 52 G C 0.771 175.698 174.900 0.046 0.000 0.982 52 G CA 0.526 45.668 45.100 0.070 0.000 0.632 52 G HN 0.836 nan 8.290 nan 0.000 0.529 53 V N -1.496 118.465 119.914 0.078 0.000 2.407 53 V HA 0.079 4.199 4.120 0.000 0.000 0.245 53 V C 2.077 177.997 176.094 -0.291 0.000 1.041 53 V CA 2.413 64.662 62.300 -0.085 0.000 1.040 53 V CB -0.418 31.417 31.823 0.020 0.000 0.671 53 V HN 0.554 nan 8.190 nan 0.000 0.455 54 W N -0.700 120.643 121.300 0.071 0.000 2.901 54 W HA 0.595 5.255 4.660 0.000 0.000 0.281 54 W C 0.909 177.445 176.519 0.030 0.000 1.167 54 W CA 0.758 58.133 57.345 0.050 0.000 1.506 54 W CB 0.609 30.108 29.460 0.066 0.000 0.985 54 W HN 0.292 nan 8.180 nan 0.000 0.590 55 G N -0.565 108.370 108.800 0.224 0.000 2.428 55 G HA2 0.264 4.224 3.960 0.000 0.000 0.304 55 G HA3 0.264 4.224 3.960 0.000 0.000 0.304 55 G C 0.062 175.022 174.900 0.099 0.000 1.303 55 G CA 0.098 45.280 45.100 0.136 0.000 0.825 55 G HN -0.126 nan 8.290 nan 0.000 0.484 56 S N -1.539 114.202 115.700 0.068 0.000 2.535 56 S HA 0.261 4.731 4.470 0.000 0.000 0.214 56 S C 0.699 175.329 174.600 0.049 0.000 0.980 56 S CA 0.295 58.526 58.200 0.052 0.000 0.907 56 S CB 0.298 63.519 63.200 0.036 0.000 0.790 56 S HN 0.706 nan 8.310 nan 0.000 0.510 57 V N 4.815 124.759 119.914 0.050 0.000 2.455 57 V HA 0.362 4.482 4.120 0.000 0.000 0.273 57 V C -2.185 173.937 176.094 0.047 0.000 1.045 57 V CA -1.700 60.621 62.300 0.036 0.000 0.976 57 V CB 0.600 32.434 31.823 0.019 0.000 0.993 57 V HN 0.347 nan 8.190 nan 0.000 0.475 58 P HA 0.252 nan 4.420 nan 0.000 0.279 58 P C -0.386 176.939 177.300 0.042 0.000 1.239 58 P CA -0.588 62.542 63.100 0.049 0.000 0.789 58 P CB 0.646 32.370 31.700 0.039 0.000 0.933 59 M N 4.718 124.353 119.600 0.059 0.000 2.200 59 M HA 0.290 4.770 4.480 0.000 0.000 0.355 59 M C -2.340 173.986 176.300 0.044 0.000 1.283 59 M CA -1.842 53.490 55.300 0.054 0.000 1.124 59 M CB 0.656 33.310 32.600 0.089 0.000 1.625 59 M HN 0.147 nan 8.290 nan 0.000 0.463 60 P HA 0.274 nan 4.420 nan 0.000 0.272 60 P C -2.701 174.617 177.300 0.029 0.000 1.230 60 P CA -0.924 62.192 63.100 0.027 0.000 0.788 60 P CB -0.419 31.294 31.700 0.021 0.000 0.949 61 P HA 0.088 nan 4.420 nan 0.000 0.272 61 P C -0.795 176.515 177.300 0.018 0.000 1.230 61 P CA 0.125 63.235 63.100 0.016 0.000 0.788 61 P CB 0.583 32.289 31.700 0.009 0.000 0.949 62 Q N 0.964 120.773 119.800 0.015 0.000 2.377 62 Q HA 0.244 4.584 4.340 0.000 0.000 0.271 62 Q C -0.295 175.711 176.000 0.009 0.000 1.077 62 Q CA -0.736 55.078 55.803 0.018 0.000 0.820 62 Q CB 1.278 30.032 28.738 0.026 0.000 1.347 62 Q HN 0.345 nan 8.270 nan 0.000 0.444 63 N N 1.313 120.018 118.700 0.009 0.000 3.103 63 N HA 0.173 4.913 4.740 0.000 0.000 0.305 63 N C -1.070 174.440 175.510 -0.001 0.000 1.232 63 N CA 0.003 53.054 53.050 0.003 0.000 1.190 63 N CB -0.187 38.301 38.487 0.002 0.000 1.461 63 N HN 0.366 nan 8.380 nan 0.000 0.538 64 V N -0.955 118.957 119.914 -0.003 0.000 2.876 64 V HA 0.694 4.814 4.120 0.000 0.000 0.312 64 V C 0.571 176.660 176.094 -0.009 0.000 1.085 64 V CA -1.007 61.289 62.300 -0.007 0.000 0.945 64 V CB 1.022 32.841 31.823 -0.006 0.000 1.017 64 V HN 0.336 nan 8.190 nan 0.000 0.428 65 T N -1.284 113.263 114.554 -0.011 0.000 2.788 65 T HA 0.252 4.602 4.350 0.000 0.000 0.287 65 T C 0.741 175.434 174.700 -0.011 0.000 1.007 65 T CA 0.787 62.881 62.100 -0.011 0.000 1.005 65 T CB 1.093 69.955 68.868 -0.011 0.000 1.012 65 T HN 0.902 nan 8.240 nan 0.000 0.530 66 D N 0.696 121.089 120.400 -0.011 0.000 2.123 66 D HA -0.093 4.547 4.640 0.000 0.000 0.196 66 D C 2.286 178.580 176.300 -0.010 0.000 0.992 66 D CA 1.779 55.772 54.000 -0.011 0.000 0.833 66 D CB -0.586 40.209 40.800 -0.009 0.000 0.954 66 D HN 0.709 nan 8.370 nan 0.000 0.455 67 A N 0.277 123.091 122.820 -0.009 0.000 1.908 67 A HA -0.214 4.106 4.320 0.000 0.000 0.218 67 A C 2.120 179.698 177.584 -0.011 0.000 1.181 67 A CA 1.825 53.857 52.037 -0.009 0.000 0.627 67 A CB -0.694 18.300 19.000 -0.010 0.000 0.818 67 A HN 0.351 nan 8.150 nan 0.000 0.445 68 E N -0.364 119.827 120.200 -0.014 0.000 2.072 68 E HA -0.066 4.284 4.350 0.000 0.000 0.191 68 E C 2.319 178.911 176.600 -0.012 0.000 0.985 68 E CA 0.894 57.283 56.400 -0.018 0.000 0.801 68 E CB -0.289 29.398 29.700 -0.022 0.000 0.750 68 E HN 0.618 nan 8.360 nan 0.000 0.452 69 A N 1.717 124.530 122.820 -0.011 0.000 1.933 69 A HA -0.250 4.070 4.320 0.000 0.000 0.218 69 A C 2.065 179.645 177.584 -0.006 0.000 1.175 69 A CA 1.754 53.785 52.037 -0.010 0.000 0.628 69 A CB -0.389 18.600 19.000 -0.019 0.000 0.814 69 A HN 0.096 nan 8.150 nan 0.000 0.444 70 K N -0.454 119.943 120.400 -0.004 0.000 2.026 70 K HA -0.226 4.094 4.320 0.000 0.000 0.208 70 K C 2.295 178.905 176.600 0.016 0.000 1.048 70 K CA 1.713 58.002 56.287 0.003 0.000 0.929 70 K CB -0.243 32.258 32.500 0.001 0.000 0.713 70 K HN 0.594 nan 8.250 nan 0.000 0.439 71 Q N 0.503 120.311 119.800 0.013 0.000 2.084 71 Q HA -0.154 4.186 4.340 0.000 0.000 0.202 71 Q C 2.075 178.112 176.000 0.062 0.000 0.978 71 Q CA 1.524 57.342 55.803 0.025 0.000 0.844 71 Q CB -0.039 28.697 28.738 -0.005 0.000 0.898 71 Q HN 0.394 nan 8.270 nan 0.000 0.426 72 L N -0.003 121.250 121.223 0.049 0.000 2.093 72 L HA -0.110 4.230 4.340 0.000 0.000 0.208 72 L C 2.572 179.516 176.870 0.123 0.000 1.085 72 L CA 0.873 55.776 54.840 0.104 0.000 0.755 72 L CB -0.572 41.518 42.059 0.052 0.000 0.904 72 L HN 0.288 nan 8.230 nan 0.000 0.435 73 A N -0.267 122.585 122.820 0.054 0.000 1.877 73 A HA -0.267 4.053 4.320 0.000 0.000 0.216 73 A C 2.236 179.839 177.584 0.032 0.000 1.186 73 A CA 1.696 53.748 52.037 0.025 0.000 0.620 73 A CB -0.544 18.456 19.000 0.001 0.000 0.822 73 A HN 0.455 nan 8.150 nan 0.000 0.443 74 Q N -2.076 117.755 119.800 0.052 0.000 2.096 74 Q HA -0.243 4.097 4.340 0.000 0.000 0.204 74 Q C 1.918 177.960 176.000 0.071 0.000 0.982 74 Q CA 1.770 57.604 55.803 0.053 0.000 0.850 74 Q CB -0.297 28.475 28.738 0.056 0.000 0.901 74 Q HN 0.891 nan 8.270 nan 0.000 0.422 75 W N 1.376 122.635 121.300 -0.069 0.000 2.354 75 W HA -0.176 4.484 4.660 0.000 0.000 0.315 75 W C 1.611 178.063 176.519 -0.112 0.000 1.206 75 W CA 1.351 58.638 57.345 -0.096 0.000 1.290 75 W CB -0.387 28.992 29.460 -0.135 0.000 1.152 75 W HN 0.008 nan 8.180 nan 0.000 0.489 76 I N 0.590 120.933 120.570 -0.379 0.000 2.163 76 I HA -0.368 3.802 4.170 0.000 0.000 0.243 76 I C 2.417 178.337 176.117 -0.329 0.000 1.085 76 I CA 1.659 62.619 61.300 -0.568 0.000 1.347 76 I CB -0.858 36.987 38.000 -0.258 0.000 1.044 76 I HN -0.006 nan 8.210 nan 0.000 0.408 77 L N 0.440 121.577 121.223 -0.144 0.000 2.353 77 L HA -0.159 4.181 4.340 0.000 0.000 0.220 77 L C 2.576 179.393 176.870 -0.089 0.000 1.133 77 L CA 1.268 56.073 54.840 -0.057 0.000 0.798 77 L CB -0.563 41.501 42.059 0.009 0.000 0.922 77 L HN 0.375 nan 8.230 nan 0.000 0.445 78 S N -0.503 115.102 115.700 -0.158 0.000 2.522 78 S HA 0.058 4.528 4.470 0.000 0.000 0.227 78 S C 0.864 175.363 174.600 -0.168 0.000 0.986 78 S CA -0.209 57.913 58.200 -0.130 0.000 0.929 78 S CB -0.456 62.692 63.200 -0.086 0.000 0.769 78 S HN 0.262 nan 8.310 nan 0.000 0.529 79 I N 2.696 123.105 120.570 -0.268 0.000 2.436 79 I HA 0.171 4.341 4.170 0.000 0.000 0.289 79 I C 0.482 176.532 176.117 -0.111 0.000 1.083 79 I CA -0.362 60.796 61.300 -0.236 0.000 1.372 79 I CB 0.593 38.386 38.000 -0.346 0.000 1.408 79 I HN 0.089 nan 8.210 nan 0.000 0.516 80 K N 0.000 120.359 120.400 -0.068 0.000 2.780 80 K HA 0.000 4.320 4.320 0.000 0.000 0.191 80 K CA 0.000 56.268 56.287 -0.032 0.000 0.838 80 K CB 0.000 32.489 32.500 -0.018 0.000 1.064 80 K HN 0.000 nan 8.250 nan 0.000 0.543