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 1gyx_1_B DATA FIRST_RESID 1 DATA SEQUENCE PHIDIKCFPR ELDEQQKAAL AADITDVIIR HLNSKDSSIS IALQQIQPES DATA SEQUENCE WQAIWDAEIA PQMEALIKKP GYSMNA 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 P HA 0.000 nan 4.420 nan 0.000 0.000 1 P C 0.000 177.362 177.300 0.103 0.000 0.000 1 P CA 0.000 63.138 63.100 0.062 0.000 0.000 1 P CB 0.000 31.723 31.700 0.037 0.000 0.000 2 H N 1.007 120.082 119.070 0.009 0.000 2.589 2 H HA 0.722 4.459 4.556 -1.365 0.000 0.335 2 H C -1.140 174.194 175.328 0.010 0.000 1.019 2 H CA -0.431 55.622 56.048 0.009 0.000 1.213 2 H CB 0.586 30.352 29.762 0.007 0.000 1.472 2 H HN 0.216 nan 8.280 nan 0.000 0.508 3 I N 4.307 124.555 120.570 -0.536 0.000 2.378 3 I HA 0.207 3.559 4.170 -1.363 0.000 0.291 3 I C -0.421 175.412 176.117 -0.473 0.000 0.992 3 I CA -0.377 60.709 61.300 -0.356 0.000 1.154 3 I CB 1.718 39.618 38.000 -0.167 0.000 1.315 3 I HN 0.661 nan 8.210 nan 0.000 0.448 4 D N 6.526 126.765 120.400 -0.269 0.000 2.391 4 D HA 0.600 4.422 4.640 -1.363 0.000 0.245 4 D C -1.025 175.251 176.300 -0.040 0.000 1.069 4 D CA -0.282 53.637 54.000 -0.135 0.000 0.831 4 D CB 1.065 41.844 40.800 -0.034 0.000 1.204 4 D HN 0.357 nan 8.370 nan 0.000 0.503 5 I N 3.755 124.324 120.570 -0.003 0.000 2.354 5 I HA 0.307 3.659 4.170 -1.363 0.000 0.286 5 I C -0.029 176.146 176.117 0.098 0.000 1.007 5 I CA -0.738 60.589 61.300 0.045 0.000 1.167 5 I CB 1.386 39.407 38.000 0.036 0.000 1.320 5 I HN 0.141 nan 8.210 nan 0.000 0.458 6 K N 6.069 126.564 120.400 0.158 0.000 2.206 6 K HA 0.752 4.254 4.320 -1.363 0.000 0.264 6 K C -0.887 175.958 176.600 0.407 0.000 0.967 6 K CA -0.535 55.907 56.287 0.259 0.000 0.844 6 K CB 1.904 34.531 32.500 0.211 0.000 1.099 6 K HN 0.824 nan 8.250 nan 0.000 0.441 7 C N 0.248 119.777 119.300 0.382 0.000 3.321 7 C HA 0.567 4.209 4.460 -1.363 0.000 0.329 7 C C -0.555 174.616 174.990 0.303 0.000 1.394 7 C CA -1.357 57.797 59.018 0.226 0.000 1.291 7 C CB 0.172 27.965 27.740 0.089 0.000 1.606 7 C HN 0.578 nan 8.230 nan 0.000 0.463 8 F N 1.632 121.510 119.950 -0.120 0.000 2.485 8 F HA 0.450 4.154 4.527 -1.370 0.000 0.327 8 F C -1.722 174.061 175.800 -0.028 0.000 1.203 8 F CA -1.653 56.294 58.000 -0.088 0.000 1.295 8 F CB -0.426 38.461 39.000 -0.189 0.000 1.191 8 F HN 0.378 nan 8.300 nan 0.000 0.588 9 P HA 0.178 nan 4.420 nan 0.000 0.268 9 P C -0.730 176.609 177.300 0.064 0.000 1.205 9 P CA 0.123 63.267 63.100 0.075 0.000 0.771 9 P CB 0.510 32.223 31.700 0.022 0.000 0.858 10 R N -0.529 120.000 120.500 0.049 0.000 2.664 10 R HA 0.619 4.141 4.340 -1.363 0.000 0.266 10 R C -1.107 175.209 176.300 0.027 0.000 1.046 10 R CA -0.874 55.246 56.100 0.034 0.000 0.885 10 R CB 0.395 30.714 30.300 0.030 0.000 1.254 10 R HN 0.318 nan 8.270 nan 0.000 0.465 11 E N 3.138 123.349 120.200 0.019 0.000 2.180 11 E HA 0.445 3.977 4.350 -1.363 0.000 0.283 11 E C -0.696 175.913 176.600 0.016 0.000 1.061 11 E CA -0.570 55.840 56.400 0.016 0.000 0.861 11 E CB 0.537 30.244 29.700 0.011 0.000 1.056 11 E HN 0.327 nan 8.360 nan 0.000 0.407 12 L N 3.835 125.069 121.223 0.018 0.000 2.356 12 L HA 0.393 3.915 4.340 -1.363 0.000 0.277 12 L C -0.036 176.843 176.870 0.015 0.000 0.996 12 L CA -1.165 53.685 54.840 0.017 0.000 0.822 12 L CB 1.275 43.346 42.059 0.020 0.000 1.256 12 L HN 0.914 nan 8.230 nan 0.000 0.413 13 D N 1.774 122.182 120.400 0.013 0.000 2.433 13 D HA 0.110 3.932 4.640 -1.363 0.000 0.255 13 D C 0.727 177.035 176.300 0.013 0.000 1.226 13 D CA -0.351 53.656 54.000 0.012 0.000 1.015 13 D CB 1.161 41.967 40.800 0.009 0.000 1.091 13 D HN 0.326 nan 8.370 nan 0.000 0.527 14 E N -0.594 119.613 120.200 0.012 0.000 2.077 14 E HA -0.232 3.300 4.350 -1.363 0.000 0.193 14 E C 1.723 178.330 176.600 0.012 0.000 0.989 14 E CA 1.053 57.460 56.400 0.012 0.000 0.800 14 E CB -0.264 29.443 29.700 0.012 0.000 0.746 14 E HN 0.718 nan 8.360 nan 0.000 0.452 15 Q N 0.675 120.481 119.800 0.010 0.000 2.084 15 Q HA -0.202 3.320 4.340 -1.363 0.000 0.202 15 Q C 2.123 178.128 176.000 0.010 0.000 0.978 15 Q CA 1.468 57.276 55.803 0.009 0.000 0.844 15 Q CB 0.060 28.803 28.738 0.008 0.000 0.898 15 Q HN 0.313 nan 8.270 nan 0.000 0.426 16 Q N 0.113 119.920 119.800 0.010 0.000 2.084 16 Q HA -0.172 3.350 4.340 -1.363 0.000 0.202 16 Q C 2.068 178.075 176.000 0.013 0.000 0.978 16 Q CA 1.617 57.426 55.803 0.011 0.000 0.844 16 Q CB 0.035 28.779 28.738 0.011 0.000 0.898 16 Q HN 0.285 nan 8.270 nan 0.000 0.426 17 K N 0.259 120.668 120.400 0.014 0.000 2.057 17 K HA -0.112 3.390 4.320 -1.363 0.000 0.207 17 K C 2.087 178.696 176.600 0.015 0.000 1.049 17 K CA 1.181 57.478 56.287 0.017 0.000 0.931 17 K CB -0.153 32.358 32.500 0.019 0.000 0.714 17 K HN 0.143 nan 8.250 nan 0.000 0.440 18 A N 1.304 124.132 122.820 0.014 0.000 1.930 18 A HA -0.048 3.454 4.320 -1.363 0.000 0.217 18 A C 2.320 179.912 177.584 0.012 0.000 1.175 18 A CA 1.650 53.695 52.037 0.013 0.000 0.627 18 A CB -0.538 18.470 19.000 0.012 0.000 0.815 18 A HN 0.322 nan 8.150 nan 0.000 0.443 19 A N -0.326 122.501 122.820 0.011 0.000 1.898 19 A HA 0.037 3.539 4.320 -1.363 0.000 0.216 19 A C 2.108 179.699 177.584 0.011 0.000 1.181 19 A CA 1.603 53.647 52.037 0.010 0.000 0.620 19 A CB -0.600 18.406 19.000 0.009 0.000 0.819 19 A HN 0.752 nan 8.150 nan 0.000 0.442 20 L N -0.010 121.220 121.223 0.011 0.000 2.017 20 L HA -0.059 3.463 4.340 -1.363 0.000 0.208 20 L C 2.565 179.441 176.870 0.011 0.000 1.073 20 L CA 2.354 57.201 54.840 0.011 0.000 0.745 20 L CB -0.892 41.174 42.059 0.012 0.000 0.894 20 L HN 0.315 nan 8.230 nan 0.000 0.432 21 A N -0.341 122.486 122.820 0.011 0.000 1.940 21 A HA -0.104 3.398 4.320 -1.363 0.000 0.219 21 A C 2.457 180.048 177.584 0.011 0.000 1.176 21 A CA 1.945 53.988 52.037 0.011 0.000 0.631 21 A CB -1.195 17.813 19.000 0.013 0.000 0.814 21 A HN 0.633 nan 8.150 nan 0.000 0.446 22 A N -0.209 122.618 122.820 0.012 0.000 1.898 22 A HA -0.137 3.365 4.320 -1.363 0.000 0.216 22 A C 1.800 179.392 177.584 0.013 0.000 1.181 22 A CA 1.850 53.894 52.037 0.012 0.000 0.620 22 A CB -0.553 18.453 19.000 0.011 0.000 0.819 22 A HN 0.427 nan 8.150 nan 0.000 0.442 23 D N 0.006 120.414 120.400 0.013 0.000 2.117 23 D HA -0.115 3.706 4.640 -1.363 0.000 0.197 23 D C 1.875 178.187 176.300 0.020 0.000 0.987 23 D CA 0.879 54.889 54.000 0.016 0.000 0.829 23 D CB -0.198 40.610 40.800 0.015 0.000 0.961 23 D HN 0.321 nan 8.370 nan 0.000 0.460 24 I N 0.928 121.507 120.570 0.015 0.000 2.179 24 I HA -0.212 3.140 4.170 -1.363 0.000 0.242 24 I C 2.221 178.350 176.117 0.020 0.000 1.088 24 I CA 1.140 62.449 61.300 0.014 0.000 1.357 24 I CB -1.282 36.720 38.000 0.003 0.000 1.051 24 I HN 0.024 nan 8.210 nan 0.000 0.409 25 T N 0.960 115.524 114.554 0.017 0.000 2.665 25 T HA -0.200 3.332 4.350 -1.363 0.000 0.268 25 T C 1.503 176.217 174.700 0.024 0.000 1.035 25 T CA 1.818 63.929 62.100 0.019 0.000 1.151 25 T CB -0.254 68.623 68.868 0.016 0.000 0.862 25 T HN 0.289 nan 8.240 nan 0.000 0.438 26 D N 0.499 120.913 120.400 0.023 0.000 2.144 26 D HA -0.026 3.796 4.640 -1.363 0.000 0.200 26 D C 2.245 178.567 176.300 0.037 0.000 0.978 26 D CA 0.480 54.493 54.000 0.021 0.000 0.833 26 D CB -0.511 40.298 40.800 0.015 0.000 0.961 26 D HN 0.208 nan 8.370 nan 0.000 0.470 27 V N 1.538 121.490 119.914 0.063 0.000 2.295 27 V HA -0.210 3.092 4.120 -1.363 0.000 0.246 27 V C 2.450 178.644 176.094 0.166 0.000 1.049 27 V CA 0.986 63.367 62.300 0.135 0.000 1.024 27 V CB -0.206 31.685 31.823 0.113 0.000 0.648 27 V HN 0.188 nan 8.190 nan 0.000 0.447 28 I N -0.334 120.292 120.570 0.092 0.000 2.226 28 I HA -0.219 3.133 4.170 -1.363 0.000 0.245 28 I C 2.382 178.536 176.117 0.062 0.000 1.100 28 I CA 1.863 63.210 61.300 0.079 0.000 1.374 28 I CB -0.876 37.149 38.000 0.041 0.000 1.057 28 I HN 0.274 nan 8.210 nan 0.000 0.413 29 I N 0.512 121.103 120.570 0.035 0.000 2.208 29 I HA -0.329 3.023 4.170 -1.363 0.000 0.245 29 I C 2.814 178.922 176.117 -0.014 0.000 1.097 29 I CA 1.406 62.713 61.300 0.011 0.000 1.363 29 I CB -0.363 37.639 38.000 0.004 0.000 1.051 29 I HN 0.212 nan 8.210 nan 0.000 0.413 30 R N -0.410 120.064 120.500 -0.043 0.000 2.070 30 R HA -0.141 3.381 4.340 -1.363 0.000 0.233 30 R C 2.352 178.510 176.300 -0.236 0.000 1.137 30 R CA 1.290 57.290 56.100 -0.166 0.000 0.945 30 R CB -0.393 29.743 30.300 -0.274 0.000 0.845 30 R HN 0.487 nan 8.270 nan 0.000 0.430 31 H N -0.321 118.749 119.070 0.000 0.000 2.482 31 H HA 0.084 3.823 4.556 -1.361 0.000 0.286 31 H C 1.690 177.018 175.328 -0.000 0.000 1.017 31 H CA 0.930 56.978 56.048 -0.000 0.000 1.322 31 H CB 0.417 30.178 29.762 -0.001 0.000 1.426 31 H HN 0.152 nan 8.280 nan 0.000 0.546 32 L N 0.265 121.546 121.223 0.096 0.000 2.693 32 L HA 0.084 3.606 4.340 -1.363 0.000 0.235 32 L C 0.465 177.352 176.870 0.028 0.000 1.127 32 L CA -0.140 54.735 54.840 0.058 0.000 0.914 32 L CB 0.123 42.214 42.059 0.054 0.000 1.193 32 L HN 0.137 nan 8.230 nan 0.000 0.502 33 N N 0.524 119.232 118.700 0.012 0.000 2.735 33 N HA -0.173 3.749 4.740 -1.363 0.000 0.248 33 N C -0.141 175.373 175.510 0.007 0.000 1.083 33 N CA 0.656 53.707 53.050 0.001 0.000 0.703 33 N CB -0.960 37.527 38.487 0.001 0.000 1.005 33 N HN 0.236 nan 8.380 nan 0.000 0.550 34 S N 0.041 115.748 115.700 0.012 0.000 2.645 34 S HA 0.405 4.057 4.470 -1.363 0.000 0.266 34 S C 0.455 175.061 174.600 0.010 0.000 1.258 34 S CA -0.485 57.723 58.200 0.014 0.000 0.990 34 S CB 1.068 64.281 63.200 0.021 0.000 0.967 34 S HN 0.135 nan 8.310 nan 0.000 0.556 35 K N 1.475 121.882 120.400 0.012 0.000 2.118 35 K HA 0.226 3.728 4.320 -1.363 0.000 0.254 35 K C 0.767 177.375 176.600 0.014 0.000 0.961 35 K CA -0.663 55.630 56.287 0.010 0.000 0.876 35 K CB 0.999 33.504 32.500 0.009 0.000 1.077 35 K HN 0.650 nan 8.250 nan 0.000 0.440 36 D N 0.817 121.224 120.400 0.012 0.000 2.123 36 D HA -0.147 3.675 4.640 -1.363 0.000 0.196 36 D C 0.892 177.202 176.300 0.018 0.000 0.992 36 D CA 1.690 55.699 54.000 0.015 0.000 0.833 36 D CB 0.357 41.164 40.800 0.012 0.000 0.954 36 D HN 0.436 nan 8.370 nan 0.000 0.455 37 S N -0.989 114.721 115.700 0.016 0.000 2.447 37 S HA -0.133 3.519 4.470 -1.363 0.000 0.233 37 S C 1.928 176.541 174.600 0.022 0.000 1.006 37 S CA 0.983 59.193 58.200 0.017 0.000 0.957 37 S CB -0.319 62.889 63.200 0.013 0.000 0.773 37 S HN 0.485 nan 8.310 nan 0.000 0.507 38 S N 0.580 116.294 115.700 0.023 0.000 2.527 38 S HA 0.189 3.840 4.470 -1.363 0.000 0.222 38 S C 0.489 175.114 174.600 0.041 0.000 0.985 38 S CA -0.044 58.173 58.200 0.028 0.000 0.921 38 S CB -0.423 62.792 63.200 0.025 0.000 0.772 38 S HN 0.377 nan 8.310 nan 0.000 0.529 39 I N 3.016 123.611 120.570 0.040 0.000 2.353 39 I HA 0.363 3.715 4.170 -1.363 0.000 0.293 39 I C -0.101 176.054 176.117 0.064 0.000 0.992 39 I CA -0.449 60.881 61.300 0.048 0.000 1.268 39 I CB 1.633 39.651 38.000 0.031 0.000 1.387 39 I HN 0.244 nan 8.210 nan 0.000 0.478 40 S N 6.754 122.517 115.700 0.105 0.000 2.542 40 S HA 0.823 4.475 4.470 -1.363 0.000 0.293 40 S C -0.782 173.867 174.600 0.081 0.000 1.089 40 S CA -0.807 57.484 58.200 0.151 0.000 0.961 40 S CB 2.085 65.442 63.200 0.262 0.000 1.062 40 S HN 0.453 nan 8.310 nan 0.000 0.483 41 I N 1.295 121.891 120.570 0.044 0.000 2.534 41 I HA 0.653 4.005 4.170 -1.363 0.000 0.288 41 I C -0.300 175.819 176.117 0.003 0.000 1.077 41 I CA -0.919 60.346 61.300 -0.059 0.000 1.051 41 I CB 2.015 39.995 38.000 -0.033 0.000 1.234 41 I HN 0.906 nan 8.210 nan 0.000 0.425 42 A N 6.060 128.857 122.820 -0.039 0.000 2.340 42 A HA 0.894 4.396 4.320 -1.363 0.000 0.331 42 A C -1.318 176.279 177.584 0.021 0.000 1.140 42 A CA -0.509 51.555 52.037 0.044 0.000 0.801 42 A CB 1.613 20.682 19.000 0.115 0.000 1.234 42 A HN 0.620 nan 8.150 nan 0.000 0.469 43 L N 1.448 122.698 121.223 0.044 0.000 2.372 43 L HA 0.453 3.975 4.340 -1.363 0.000 0.273 43 L C -0.707 176.204 176.870 0.068 0.000 0.989 43 L CA 0.181 55.052 54.840 0.051 0.000 0.841 43 L CB 1.532 43.618 42.059 0.044 0.000 1.225 43 L HN 0.760 nan 8.230 nan 0.000 0.414 44 Q N 4.514 124.365 119.800 0.086 0.000 2.341 44 Q HA 0.427 3.949 4.340 -1.363 0.000 0.268 44 Q C -1.131 174.949 176.000 0.133 0.000 1.013 44 Q CA -0.522 55.338 55.803 0.096 0.000 0.798 44 Q CB 2.105 30.898 28.738 0.091 0.000 1.253 44 Q HN 0.574 nan 8.270 nan 0.000 0.457 45 Q N 2.746 122.617 119.800 0.119 0.000 2.294 45 Q HA 0.342 3.864 4.340 -1.363 0.000 0.257 45 Q C -0.431 175.663 176.000 0.157 0.000 0.955 45 Q CA -0.154 55.734 55.803 0.142 0.000 0.936 45 Q CB 1.105 29.901 28.738 0.096 0.000 1.188 45 Q HN 0.414 nan 8.270 nan 0.000 0.420 46 I N 3.005 123.723 120.570 0.247 0.000 2.354 46 I HA 0.169 3.521 4.170 -1.363 0.000 0.292 46 I C 0.349 176.563 176.117 0.162 0.000 0.989 46 I CA -0.806 60.652 61.300 0.263 0.000 1.188 46 I CB 1.374 39.663 38.000 0.483 0.000 1.342 46 I HN 0.485 nan 8.210 nan 0.000 0.457 47 Q N 7.063 126.890 119.800 0.044 0.000 2.421 47 Q HA 0.141 3.663 4.340 -1.363 0.000 0.255 47 Q C -1.531 174.334 176.000 -0.226 0.000 1.013 47 Q CA -1.408 54.327 55.803 -0.113 0.000 0.895 47 Q CB 0.537 29.233 28.738 -0.070 0.000 1.271 47 Q HN 0.320 nan 8.270 nan 0.000 0.460 48 P HA -0.179 nan 4.420 nan 0.000 0.215 48 P C 0.426 177.640 177.300 -0.142 0.000 1.153 48 P CA 1.424 64.098 63.100 -0.709 0.000 0.853 48 P CB 0.338 31.583 31.700 -0.758 0.000 0.788 49 E N -0.931 119.213 120.200 -0.092 0.000 2.265 49 E HA -0.072 3.460 4.350 -1.363 0.000 0.196 49 E C 1.527 178.163 176.600 0.060 0.000 0.996 49 E CA 1.054 57.452 56.400 -0.003 0.000 0.832 49 E CB -0.869 28.820 29.700 -0.018 0.000 0.756 49 E HN 0.186 nan 8.360 nan 0.000 0.491 50 S N -0.246 115.506 115.700 0.085 0.000 2.556 50 S HA 0.035 3.687 4.470 -1.363 0.000 0.216 50 S C 0.696 175.409 174.600 0.189 0.000 0.970 50 S CA -0.506 57.760 58.200 0.110 0.000 0.912 50 S CB -0.136 63.113 63.200 0.081 0.000 0.790 50 S HN 0.443 nan 8.310 nan 0.000 0.504 51 W N 2.317 123.679 121.300 0.103 0.000 2.436 51 W HA -0.119 3.734 4.660 -1.345 0.000 0.284 51 W C 1.957 178.605 176.519 0.214 0.000 1.225 51 W CA 1.220 58.690 57.345 0.208 0.000 1.271 51 W CB -0.119 29.546 29.460 0.342 0.000 1.114 51 W HN 0.369 nan 8.180 nan 0.000 0.559 52 Q N 1.145 121.098 119.800 0.256 0.000 2.135 52 Q HA -0.184 3.338 4.340 -1.363 0.000 0.204 52 Q C 2.249 178.331 176.000 0.137 0.000 0.981 52 Q CA 2.910 58.827 55.803 0.190 0.000 0.856 52 Q CB -0.753 28.064 28.738 0.133 0.000 0.902 52 Q HN 0.149 nan 8.270 nan 0.000 0.425 53 A N 0.109 122.965 122.820 0.061 0.000 1.933 53 A HA -0.150 3.352 4.320 -1.363 0.000 0.218 53 A C 1.901 179.452 177.584 -0.055 0.000 1.175 53 A CA 1.502 53.548 52.037 0.015 0.000 0.628 53 A CB -0.617 18.386 19.000 0.005 0.000 0.814 53 A HN 0.459 nan 8.150 nan 0.000 0.444 54 I N -1.287 119.173 120.570 -0.183 0.000 2.202 54 I HA -0.220 3.132 4.170 -1.363 0.000 0.242 54 I C 2.412 178.391 176.117 -0.230 0.000 1.091 54 I CA 0.729 61.826 61.300 -0.339 0.000 1.368 54 I CB -1.546 35.975 38.000 -0.799 0.000 1.058 54 I HN 0.737 nan 8.210 nan 0.000 0.410 55 W N 2.820 123.922 121.300 -0.330 0.000 2.333 55 W HA -0.266 4.382 4.660 -0.020 0.000 0.316 55 W C 1.927 178.404 176.519 -0.071 0.000 1.215 55 W CA 1.911 59.185 57.345 -0.119 0.000 1.278 55 W CB -0.351 29.131 29.460 0.036 0.000 1.154 55 W HN 0.207 nan 8.180 nan 0.000 0.486 56 D N 0.240 120.722 120.400 0.136 0.000 2.144 56 D HA -0.098 3.724 4.640 -1.363 0.000 0.200 56 D C 2.230 178.489 176.300 -0.068 0.000 0.978 56 D CA 1.987 56.018 54.000 0.052 0.000 0.833 56 D CB -0.628 40.238 40.800 0.111 0.000 0.961 56 D HN 0.210 nan 8.370 nan 0.000 0.470 57 A N 0.209 122.981 122.820 -0.081 0.000 1.997 57 A HA 0.014 3.516 4.320 -1.363 0.000 0.212 57 A C 1.790 179.298 177.584 -0.127 0.000 1.178 57 A CA 0.572 52.555 52.037 -0.090 0.000 0.698 57 A CB 0.207 19.165 19.000 -0.070 0.000 0.842 57 A HN 0.099 nan 8.150 nan 0.000 0.458 58 E N -1.139 118.958 120.200 -0.172 0.000 2.421 58 E HA 0.232 3.764 4.350 -1.363 0.000 0.209 58 E C 1.326 177.786 176.600 -0.233 0.000 0.871 58 E CA 0.171 56.467 56.400 -0.174 0.000 1.064 58 E CB 0.305 29.912 29.700 -0.155 0.000 1.075 58 E HN 0.590 nan 8.360 nan 0.000 0.513 59 I N 1.147 121.500 120.570 -0.363 0.000 2.962 59 I HA 0.053 3.405 4.170 -1.363 0.000 0.246 59 I C 2.547 178.270 176.117 -0.656 0.000 1.091 59 I CA 0.632 61.622 61.300 -0.516 0.000 1.469 59 I CB -0.260 37.367 38.000 -0.621 0.000 1.324 59 I HN -0.039 nan 8.210 nan 0.000 0.461 60 A N 2.050 124.310 122.820 -0.933 0.000 1.883 60 A HA -0.121 3.381 4.320 -1.363 0.000 0.217 60 A C -0.079 177.308 177.584 -0.327 0.000 1.186 60 A CA 2.000 53.626 52.037 -0.685 0.000 0.624 60 A CB -2.126 16.528 19.000 -0.576 0.000 0.822 60 A HN 0.323 nan 8.150 nan 0.000 0.444 61 P HA -0.066 nan 4.420 nan 0.000 0.229 61 P C 0.790 178.008 177.300 -0.136 0.000 1.160 61 P CA 0.985 63.996 63.100 -0.149 0.000 0.777 61 P CB -0.005 31.626 31.700 -0.116 0.000 0.814 62 Q N -1.782 117.918 119.800 -0.167 0.000 2.198 62 Q HA 0.226 3.748 4.340 -1.363 0.000 0.209 62 Q C 1.569 177.485 176.000 -0.141 0.000 0.848 62 Q CA -0.302 55.421 55.803 -0.134 0.000 0.974 62 Q CB -0.072 28.588 28.738 -0.130 0.000 1.115 62 Q HN 0.063 nan 8.270 nan 0.000 0.494 63 M N 1.404 120.902 119.600 -0.171 0.000 2.088 63 M HA -0.258 3.404 4.480 -1.363 0.000 0.256 63 M C 1.593 177.830 176.300 -0.106 0.000 1.071 63 M CA 1.965 57.166 55.300 -0.165 0.000 1.097 63 M CB -0.000 32.499 32.600 -0.167 0.000 1.315 63 M HN 0.142 nan 8.290 nan 0.000 0.406 64 E N -0.932 119.220 120.200 -0.081 0.000 2.118 64 E HA -0.171 3.361 4.350 -1.363 0.000 0.195 64 E C 1.793 178.361 176.600 -0.054 0.000 0.992 64 E CA 1.235 57.601 56.400 -0.057 0.000 0.804 64 E CB -0.256 29.417 29.700 -0.045 0.000 0.741 64 E HN 0.671 nan 8.360 nan 0.000 0.458 65 A N 0.811 123.594 122.820 -0.061 0.000 2.123 65 A HA 0.059 3.561 4.320 -1.363 0.000 0.214 65 A C 1.119 178.669 177.584 -0.056 0.000 1.152 65 A CA -0.043 51.962 52.037 -0.053 0.000 0.728 65 A CB -0.181 18.788 19.000 -0.052 0.000 0.814 65 A HN 0.063 nan 8.150 nan 0.000 0.464 66 L N 0.546 121.727 121.223 -0.070 0.000 2.514 66 L HA -0.028 3.494 4.340 -1.363 0.000 0.280 66 L C 1.677 178.516 176.870 -0.051 0.000 1.223 66 L CA 0.056 54.856 54.840 -0.067 0.000 0.864 66 L CB 0.457 42.465 42.059 -0.084 0.000 1.118 66 L HN 0.600 nan 8.230 nan 0.000 0.494 67 I N -0.601 119.942 120.570 -0.046 0.000 3.059 67 I HA 0.056 3.408 4.170 -1.363 0.000 0.270 67 I C 0.757 176.849 176.117 -0.040 0.000 1.238 67 I CA 0.812 62.087 61.300 -0.042 0.000 1.478 67 I CB -0.054 37.919 38.000 -0.045 0.000 1.097 67 I HN 0.500 nan 8.210 nan 0.000 0.455 68 K N 2.024 122.401 120.400 -0.038 0.000 2.637 68 K HA 0.391 3.893 4.320 -1.363 0.000 0.248 68 K C -1.166 175.414 176.600 -0.033 0.000 0.971 68 K CA -0.650 55.620 56.287 -0.029 0.000 0.858 68 K CB 1.555 34.043 32.500 -0.019 0.000 1.170 68 K HN -0.097 nan 8.250 nan 0.000 0.443 69 K N 3.710 124.087 120.400 -0.038 0.000 2.185 69 K HA 0.315 3.817 4.320 -1.363 0.000 0.271 69 K C -2.373 174.197 176.600 -0.049 0.000 1.013 69 K CA -1.717 54.536 56.287 -0.057 0.000 0.943 69 K CB 0.504 32.972 32.500 -0.054 0.000 0.998 69 K HN 0.390 nan 8.250 nan 0.000 0.468 70 P HA 0.030 nan 4.420 nan 0.000 0.271 70 P C 0.183 177.424 177.300 -0.098 0.000 1.216 70 P CA -0.177 62.836 63.100 -0.144 0.000 0.776 70 P CB 1.138 32.563 31.700 -0.459 0.000 0.881 71 G N 2.086 110.883 108.800 -0.004 0.000 2.511 71 G HA2 -0.056 3.086 3.960 -1.363 0.000 0.217 71 G HA3 -0.056 3.086 3.960 -1.363 0.000 0.217 71 G C 0.404 175.350 174.900 0.078 0.000 1.133 71 G CA 0.302 45.429 45.100 0.044 0.000 0.792 71 G HN 0.654 nan 8.290 nan 0.000 0.539 72 Y N -0.143 120.201 120.300 0.073 0.000 2.392 72 Y HA 0.741 4.477 4.550 -1.356 0.000 0.323 72 Y C 0.013 175.966 175.900 0.088 0.000 1.291 72 Y CA -1.634 56.490 58.100 0.040 0.000 1.345 72 Y CB 1.138 39.592 38.460 -0.011 0.000 1.320 72 Y HN -0.070 nan 8.280 nan 0.000 0.518 73 S N 1.249 116.985 115.700 0.059 0.000 2.541 73 S HA 0.461 4.112 4.470 -1.363 0.000 0.280 73 S C -0.480 173.902 174.600 -0.362 0.000 1.112 73 S CA -1.017 57.104 58.200 -0.131 0.000 0.925 73 S CB 1.000 64.216 63.200 0.027 0.000 1.067 73 S HN 0.866 nan 8.310 nan 0.000 0.479 74 M N 3.326 122.279 119.600 -1.078 0.000 2.475 74 M HA 0.311 3.973 4.480 -1.363 0.000 0.261 74 M C 0.308 176.346 176.300 -0.436 0.000 1.177 74 M CA 0.049 54.834 55.300 -0.858 0.000 0.979 74 M CB -0.174 31.635 32.600 -1.318 0.000 1.482 74 M HN 0.520 nan 8.290 nan 0.000 0.484 75 N N 1.140 119.735 118.700 -0.174 0.000 2.646 75 N HA 0.374 4.296 4.740 -1.363 0.000 0.303 75 N C -0.850 174.674 175.510 0.024 0.000 1.921 75 N CA -0.095 52.962 53.050 0.012 0.000 0.872 75 N CB 0.567 39.159 38.487 0.174 0.000 1.327 75 N HN 0.199 nan 8.380 nan 0.000 0.492 76 A N 0.000 122.812 122.820 -0.013 0.000 2.254 76 A HA 0.000 3.502 4.320 -1.363 0.000 0.244 76 A CA 0.000 52.039 52.037 0.004 0.000 0.836 76 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 76 A HN 0.000 nan 8.150 nan 0.000 0.486