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 1gyj_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 0.000 177.363 177.300 0.105 0.000 0.000 1 P CA 0.000 63.137 63.100 0.062 0.000 0.000 1 P CB 0.000 31.722 31.700 0.037 0.000 0.000 2 H N 0.374 119.444 119.070 0.001 0.000 2.539 2 H HA 0.689 5.258 4.556 0.021 0.000 0.332 2 H C -1.011 174.316 175.328 -0.000 0.000 1.031 2 H CA -0.369 55.679 56.048 0.001 0.000 1.206 2 H CB 0.633 30.394 29.762 -0.002 0.000 1.446 2 H HN 0.244 nan 8.280 nan 0.000 0.496 3 I N 4.574 124.867 120.570 -0.463 0.000 2.404 3 I HA 0.209 4.392 4.170 0.022 0.000 0.293 3 I C -0.322 175.512 176.117 -0.472 0.000 0.992 3 I CA -0.430 60.660 61.300 -0.350 0.000 1.149 3 I CB 1.624 39.529 38.000 -0.158 0.000 1.315 3 I HN 0.607 nan 8.210 nan 0.000 0.446 4 D N 7.472 127.684 120.400 -0.313 0.000 2.408 4 D HA 0.422 5.075 4.640 0.022 0.000 0.243 4 D C -1.033 175.218 176.300 -0.081 0.000 1.075 4 D CA -0.341 53.545 54.000 -0.190 0.000 0.832 4 D CB 1.339 42.071 40.800 -0.114 0.000 1.162 4 D HN 0.365 nan 8.370 nan 0.000 0.515 5 I N 3.444 123.988 120.570 -0.044 0.000 2.330 5 I HA 0.262 4.445 4.170 0.022 0.000 0.289 5 I C 0.275 176.412 176.117 0.033 0.000 1.001 5 I CA -0.614 60.683 61.300 -0.005 0.000 1.193 5 I CB 1.372 39.368 38.000 -0.007 0.000 1.345 5 I HN 0.018 nan 8.210 nan 0.000 0.461 6 K N 6.285 126.730 120.400 0.074 0.000 2.274 6 K HA 0.683 5.016 4.320 0.022 0.000 0.262 6 K C -0.887 175.818 176.600 0.175 0.000 0.961 6 K CA -0.515 55.862 56.287 0.149 0.000 0.833 6 K CB 1.781 34.383 32.500 0.169 0.000 1.102 6 K HN 0.816 nan 8.250 nan 0.000 0.436 7 C N 0.251 119.596 119.300 0.076 0.000 3.323 7 C HA 0.611 5.084 4.460 0.022 0.000 0.324 7 C C -0.553 174.341 174.990 -0.159 0.000 1.428 7 C CA -1.386 57.528 59.018 -0.174 0.000 1.368 7 C CB 0.139 27.814 27.740 -0.109 0.000 1.731 7 C HN 0.582 nan 8.230 nan 0.000 0.455 8 F N 1.110 120.951 119.950 -0.180 0.000 2.440 8 F HA 0.501 5.040 4.527 0.021 0.000 0.323 8 F C -1.823 173.937 175.800 -0.066 0.000 1.192 8 F CA -1.896 56.014 58.000 -0.149 0.000 1.252 8 F CB -0.392 38.465 39.000 -0.239 0.000 1.214 8 F HN 0.341 nan 8.300 nan 0.000 0.578 9 P HA 0.155 nan 4.420 nan 0.000 0.264 9 P C -1.052 176.283 177.300 0.058 0.000 1.193 9 P CA 0.214 63.367 63.100 0.089 0.000 0.763 9 P CB 0.343 32.081 31.700 0.063 0.000 0.810 10 R N 0.945 121.470 120.500 0.041 0.000 2.710 10 R HA 0.506 4.859 4.340 0.022 0.000 0.270 10 R C -1.042 175.269 176.300 0.019 0.000 1.021 10 R CA -1.085 55.030 56.100 0.024 0.000 0.889 10 R CB 1.166 31.479 30.300 0.021 0.000 1.243 10 R HN 0.154 nan 8.270 nan 0.000 0.464 11 E N 1.523 121.730 120.200 0.012 0.000 2.259 11 E HA 0.329 4.692 4.350 0.022 0.000 0.281 11 E C -0.959 175.647 176.600 0.010 0.000 1.037 11 E CA -0.498 55.908 56.400 0.010 0.000 0.854 11 E CB 1.269 30.973 29.700 0.006 0.000 1.051 11 E HN 0.303 nan 8.360 nan 0.000 0.409 12 L N 3.654 124.884 121.223 0.012 0.000 2.580 12 L HA 0.158 4.511 4.340 0.022 0.000 0.266 12 L C -0.734 176.143 176.870 0.011 0.000 0.955 12 L CA -0.603 54.244 54.840 0.011 0.000 0.886 12 L CB 1.676 43.743 42.059 0.013 0.000 1.263 12 L HN 0.414 nan 8.230 nan 0.000 0.406 13 D N 1.638 122.043 120.400 0.009 0.000 2.451 13 D HA 0.224 4.877 4.640 0.022 0.000 0.259 13 D C 0.714 177.020 176.300 0.010 0.000 1.201 13 D CA -0.393 53.613 54.000 0.009 0.000 1.028 13 D CB 0.837 41.641 40.800 0.007 0.000 1.095 13 D HN 0.375 nan 8.370 nan 0.000 0.539 14 E N -0.366 119.840 120.200 0.010 0.000 2.070 14 E HA -0.209 4.154 4.350 0.022 0.000 0.197 14 E C 1.917 178.522 176.600 0.009 0.000 1.004 14 E CA 1.338 57.745 56.400 0.010 0.000 0.805 14 E CB -0.273 29.433 29.700 0.010 0.000 0.744 14 E HN 0.525 nan 8.360 nan 0.000 0.451 15 Q N 0.687 120.491 119.800 0.008 0.000 2.124 15 Q HA -0.146 4.207 4.340 0.022 0.000 0.202 15 Q C 2.115 178.120 176.000 0.007 0.000 0.977 15 Q CA 1.254 57.061 55.803 0.007 0.000 0.850 15 Q CB -0.431 28.311 28.738 0.006 0.000 0.901 15 Q HN 0.511 nan 8.270 nan 0.000 0.429 16 Q N 0.630 120.435 119.800 0.008 0.000 2.083 16 Q HA -0.054 4.299 4.340 0.022 0.000 0.198 16 Q C 2.057 178.062 176.000 0.008 0.000 0.969 16 Q CA 0.865 56.672 55.803 0.007 0.000 0.838 16 Q CB -0.010 28.732 28.738 0.007 0.000 0.900 16 Q HN 0.334 nan 8.270 nan 0.000 0.436 17 K N 0.623 121.029 120.400 0.010 0.000 2.057 17 K HA -0.123 4.210 4.320 0.022 0.000 0.207 17 K C 2.131 178.737 176.600 0.010 0.000 1.049 17 K CA 1.192 57.486 56.287 0.011 0.000 0.931 17 K CB -0.179 32.329 32.500 0.013 0.000 0.714 17 K HN 0.134 nan 8.250 nan 0.000 0.440 18 A N 1.621 124.447 122.820 0.010 0.000 1.877 18 A HA -0.110 4.224 4.320 0.022 0.000 0.216 18 A C 2.414 180.003 177.584 0.009 0.000 1.186 18 A CA 1.818 53.861 52.037 0.010 0.000 0.620 18 A CB -0.772 18.233 19.000 0.009 0.000 0.822 18 A HN 0.324 nan 8.150 nan 0.000 0.443 19 A N -0.459 122.366 122.820 0.008 0.000 1.908 19 A HA -0.068 4.265 4.320 0.022 0.000 0.218 19 A C 2.149 179.737 177.584 0.007 0.000 1.181 19 A CA 1.855 53.897 52.037 0.007 0.000 0.627 19 A CB -0.650 18.354 19.000 0.007 0.000 0.818 19 A HN 0.751 nan 8.150 nan 0.000 0.445 20 L N -0.176 121.051 121.223 0.007 0.000 1.994 20 L HA -0.048 4.305 4.340 0.022 0.000 0.208 20 L C 2.666 179.539 176.870 0.006 0.000 1.071 20 L CA 2.395 57.238 54.840 0.006 0.000 0.745 20 L CB -1.074 40.988 42.059 0.005 0.000 0.892 20 L HN 0.334 nan 8.230 nan 0.000 0.431 21 A N -0.294 122.530 122.820 0.006 0.000 1.908 21 A HA -0.166 4.167 4.320 0.022 0.000 0.218 21 A C 2.468 180.057 177.584 0.008 0.000 1.181 21 A CA 2.244 54.285 52.037 0.007 0.000 0.627 21 A CB -1.332 17.674 19.000 0.010 0.000 0.818 21 A HN 0.642 nan 8.150 nan 0.000 0.445 22 A N -0.584 122.241 122.820 0.009 0.000 1.902 22 A HA -0.212 4.121 4.320 0.022 0.000 0.217 22 A C 1.945 179.535 177.584 0.010 0.000 1.181 22 A CA 1.975 54.018 52.037 0.010 0.000 0.623 22 A CB -0.584 18.421 19.000 0.009 0.000 0.818 22 A HN 0.473 nan 8.150 nan 0.000 0.443 23 D N -0.257 120.149 120.400 0.010 0.000 2.117 23 D HA -0.095 4.558 4.640 0.022 0.000 0.198 23 D C 1.939 178.249 176.300 0.016 0.000 0.982 23 D CA 0.862 54.869 54.000 0.013 0.000 0.828 23 D CB -0.135 40.672 40.800 0.012 0.000 0.967 23 D HN 0.302 nan 8.370 nan 0.000 0.464 24 I N 1.026 121.602 120.570 0.011 0.000 2.226 24 I HA -0.211 3.972 4.170 0.022 0.000 0.245 24 I C 2.272 178.398 176.117 0.016 0.000 1.100 24 I CA 1.035 62.341 61.300 0.010 0.000 1.374 24 I CB -1.253 36.746 38.000 -0.002 0.000 1.057 24 I HN 0.003 nan 8.210 nan 0.000 0.413 25 T N 0.780 115.343 114.554 0.014 0.000 2.684 25 T HA -0.180 4.183 4.350 0.022 0.000 0.267 25 T C 1.523 176.236 174.700 0.021 0.000 1.036 25 T CA 1.619 63.729 62.100 0.016 0.000 1.148 25 T CB -0.229 68.647 68.868 0.014 0.000 0.863 25 T HN 0.285 nan 8.240 nan 0.000 0.436 26 D N 0.624 121.035 120.400 0.019 0.000 2.144 26 D HA -0.047 4.606 4.640 0.022 0.000 0.199 26 D C 2.238 178.557 176.300 0.031 0.000 0.984 26 D CA 0.596 54.606 54.000 0.018 0.000 0.834 26 D CB -0.470 40.338 40.800 0.013 0.000 0.955 26 D HN 0.204 nan 8.370 nan 0.000 0.465 27 V N 1.467 121.414 119.914 0.055 0.000 2.358 27 V HA -0.195 3.938 4.120 0.022 0.000 0.246 27 V C 2.434 178.618 176.094 0.150 0.000 1.047 27 V CA 0.884 63.257 62.300 0.121 0.000 1.035 27 V CB -0.164 31.726 31.823 0.111 0.000 0.658 27 V HN 0.173 nan 8.190 nan 0.000 0.452 28 I N -0.235 120.386 120.570 0.084 0.000 2.226 28 I HA -0.216 3.968 4.170 0.022 0.000 0.245 28 I C 2.357 178.511 176.117 0.060 0.000 1.100 28 I CA 1.850 63.194 61.300 0.073 0.000 1.374 28 I CB -0.892 37.130 38.000 0.038 0.000 1.057 28 I HN 0.265 nan 8.210 nan 0.000 0.413 29 I N 0.628 121.219 120.570 0.034 0.000 2.208 29 I HA -0.321 3.862 4.170 0.022 0.000 0.245 29 I C 2.734 178.845 176.117 -0.010 0.000 1.097 29 I CA 1.363 62.670 61.300 0.012 0.000 1.363 29 I CB -0.305 37.697 38.000 0.004 0.000 1.051 29 I HN 0.235 nan 8.210 nan 0.000 0.413 30 R N -0.436 120.040 120.500 -0.039 0.000 2.062 30 R HA -0.104 4.249 4.340 0.022 0.000 0.231 30 R C 2.370 178.559 176.300 -0.184 0.000 1.136 30 R CA 1.146 57.162 56.100 -0.140 0.000 0.948 30 R CB -0.584 29.564 30.300 -0.253 0.000 0.845 30 R HN 0.436 nan 8.270 nan 0.000 0.430 31 H N 0.343 119.412 119.070 -0.001 0.000 2.395 31 H HA 0.065 4.635 4.556 0.022 0.000 0.299 31 H C 1.891 177.218 175.328 -0.002 0.000 1.070 31 H CA 1.116 57.163 56.048 -0.002 0.000 1.356 31 H CB 0.258 30.018 29.762 -0.003 0.000 1.401 31 H HN 0.156 nan 8.280 nan 0.000 0.524 32 L N 0.273 121.559 121.223 0.105 0.000 2.640 32 L HA 0.061 4.414 4.340 0.022 0.000 0.230 32 L C 0.197 177.085 176.870 0.030 0.000 1.123 32 L CA -0.046 54.830 54.840 0.060 0.000 0.900 32 L CB 0.112 42.202 42.059 0.051 0.000 1.146 32 L HN 0.137 nan 8.230 nan 0.000 0.484 33 N N 0.753 119.463 118.700 0.016 0.000 2.721 33 N HA -0.181 4.572 4.740 0.022 0.000 0.249 33 N C 0.314 175.828 175.510 0.008 0.000 1.072 33 N CA 1.002 54.054 53.050 0.003 0.000 0.710 33 N CB -1.010 37.477 38.487 0.000 0.000 0.993 33 N HN 0.340 nan 8.380 nan 0.000 0.547 34 S N -0.288 115.420 115.700 0.013 0.000 2.617 34 S HA 0.299 4.782 4.470 0.022 0.000 0.269 34 S C 0.462 175.068 174.600 0.011 0.000 1.292 34 S CA -0.519 57.690 58.200 0.015 0.000 1.010 34 S CB 1.619 64.832 63.200 0.021 0.000 0.944 34 S HN 0.272 nan 8.310 nan 0.000 0.536 35 K N 1.088 121.495 120.400 0.011 0.000 2.168 35 K HA 0.078 4.412 4.320 0.022 0.000 0.258 35 K C 1.075 177.682 176.600 0.012 0.000 1.010 35 K CA -0.389 55.903 56.287 0.009 0.000 0.929 35 K CB 0.519 33.024 32.500 0.009 0.000 0.998 35 K HN 0.795 nan 8.250 nan 0.000 0.479 36 D N 0.909 121.315 120.400 0.010 0.000 2.103 36 D HA -0.149 4.504 4.640 0.022 0.000 0.199 36 D C 1.401 177.710 176.300 0.015 0.000 0.978 36 D CA 1.760 55.767 54.000 0.012 0.000 0.829 36 D CB 0.093 40.898 40.800 0.010 0.000 0.981 36 D HN 0.616 nan 8.370 nan 0.000 0.464 37 S N 0.240 115.948 115.700 0.013 0.000 2.419 37 S HA -0.164 4.319 4.470 0.022 0.000 0.235 37 S C 2.011 176.622 174.600 0.018 0.000 1.019 37 S CA 1.497 59.706 58.200 0.014 0.000 0.982 37 S CB -0.655 62.552 63.200 0.011 0.000 0.789 37 S HN 0.278 nan 8.310 nan 0.000 0.490 38 S N 0.653 116.364 115.700 0.019 0.000 2.650 38 S HA 0.343 4.826 4.470 0.022 0.000 0.219 38 S C 0.365 174.986 174.600 0.035 0.000 0.960 38 S CA -0.557 57.657 58.200 0.024 0.000 0.925 38 S CB -0.761 62.451 63.200 0.020 0.000 0.775 38 S HN 0.574 nan 8.310 nan 0.000 0.525 39 I N 2.932 123.524 120.570 0.037 0.000 2.339 39 I HA 0.363 4.546 4.170 0.022 0.000 0.290 39 I C -0.111 176.043 176.117 0.062 0.000 0.994 39 I CA -0.556 60.772 61.300 0.046 0.000 1.191 39 I CB 1.764 39.782 38.000 0.031 0.000 1.343 39 I HN 0.241 nan 8.210 nan 0.000 0.458 40 S N 7.050 122.815 115.700 0.107 0.000 2.513 40 S HA 0.824 5.307 4.470 0.022 0.000 0.299 40 S C -0.758 173.916 174.600 0.125 0.000 1.087 40 S CA -0.760 57.532 58.200 0.154 0.000 1.012 40 S CB 2.087 65.425 63.200 0.230 0.000 1.044 40 S HN 0.470 nan 8.310 nan 0.000 0.485 41 I N 1.473 122.088 120.570 0.075 0.000 2.533 41 I HA 0.678 4.861 4.170 0.022 0.000 0.290 41 I C -0.189 175.941 176.117 0.022 0.000 1.056 41 I CA -0.989 60.300 61.300 -0.019 0.000 1.057 41 I CB 2.069 40.057 38.000 -0.020 0.000 1.240 41 I HN 0.900 nan 8.210 nan 0.000 0.423 42 A N 5.857 128.660 122.820 -0.028 0.000 2.337 42 A HA 0.912 5.245 4.320 0.022 0.000 0.331 42 A C -1.348 176.239 177.584 0.005 0.000 1.137 42 A CA -0.523 51.535 52.037 0.036 0.000 0.807 42 A CB 1.721 20.782 19.000 0.102 0.000 1.250 42 A HN 0.632 nan 8.150 nan 0.000 0.468 43 L N 1.302 122.540 121.223 0.027 0.000 2.457 43 L HA 0.425 4.778 4.340 0.022 0.000 0.266 43 L C -0.831 176.064 176.870 0.041 0.000 0.979 43 L CA 0.155 55.010 54.840 0.026 0.000 0.857 43 L CB 1.503 43.575 42.059 0.022 0.000 1.213 43 L HN 0.757 nan 8.230 nan 0.000 0.418 44 Q N 4.374 124.205 119.800 0.052 0.000 2.333 44 Q HA 0.434 4.787 4.340 0.022 0.000 0.265 44 Q C -1.083 174.972 176.000 0.091 0.000 0.989 44 Q CA -0.538 55.306 55.803 0.068 0.000 0.842 44 Q CB 2.149 30.929 28.738 0.070 0.000 1.262 44 Q HN 0.567 nan 8.270 nan 0.000 0.451 45 Q N 2.749 122.603 119.800 0.090 0.000 2.314 45 Q HA 0.336 4.689 4.340 0.022 0.000 0.257 45 Q C -0.477 175.615 176.000 0.153 0.000 0.975 45 Q CA -0.234 55.635 55.803 0.110 0.000 0.933 45 Q CB 1.046 29.835 28.738 0.085 0.000 1.195 45 Q HN 0.431 nan 8.270 nan 0.000 0.426 46 I N 2.945 123.652 120.570 0.228 0.000 2.354 46 I HA 0.165 4.348 4.170 0.022 0.000 0.292 46 I C 0.355 176.694 176.117 0.369 0.000 0.989 46 I CA -0.814 60.673 61.300 0.311 0.000 1.188 46 I CB 1.277 39.564 38.000 0.479 0.000 1.342 46 I HN 0.455 nan 8.210 nan 0.000 0.457 47 Q N 7.003 126.959 119.800 0.259 0.000 2.361 47 Q HA 0.099 4.452 4.340 0.022 0.000 0.276 47 Q C -1.493 174.657 176.000 0.249 0.000 1.022 47 Q CA -1.300 54.616 55.803 0.189 0.000 0.898 47 Q CB 0.624 29.430 28.738 0.114 0.000 1.246 47 Q HN 0.338 nan 8.270 nan 0.000 0.410 48 P HA -0.198 nan 4.420 nan 0.000 0.217 48 P C 0.485 177.869 177.300 0.141 0.000 1.151 48 P CA 1.360 64.432 63.100 -0.046 0.000 0.849 48 P CB 0.386 31.843 31.700 -0.405 0.000 0.787 49 E N -1.102 119.153 120.200 0.092 0.000 2.265 49 E HA -0.079 4.284 4.350 0.022 0.000 0.196 49 E C 1.563 178.255 176.600 0.152 0.000 0.996 49 E CA 1.181 57.639 56.400 0.097 0.000 0.832 49 E CB -0.756 28.978 29.700 0.058 0.000 0.756 49 E HN 0.218 nan 8.360 nan 0.000 0.491 50 S N -0.576 115.252 115.700 0.213 0.000 2.540 50 S HA 0.046 4.529 4.470 0.022 0.000 0.218 50 S C 0.885 175.655 174.600 0.283 0.000 0.977 50 S CA -0.595 57.728 58.200 0.206 0.000 0.918 50 S CB -0.104 63.200 63.200 0.173 0.000 0.806 50 S HN 0.428 nan 8.310 nan 0.000 0.496 51 W N 2.587 124.005 121.300 0.196 0.000 2.363 51 W HA -0.214 4.447 4.660 0.002 0.000 0.296 51 W C 2.060 178.721 176.519 0.238 0.000 1.212 51 W CA 1.691 59.186 57.345 0.250 0.000 1.260 51 W CB -0.146 29.556 29.460 0.403 0.000 1.131 51 W HN 0.378 nan 8.180 nan 0.000 0.530 52 Q N 1.129 121.094 119.800 0.275 0.000 2.152 52 Q HA -0.203 4.150 4.340 0.022 0.000 0.206 52 Q C 2.178 178.249 176.000 0.118 0.000 0.985 52 Q CA 2.979 58.891 55.803 0.182 0.000 0.863 52 Q CB -0.813 28.008 28.738 0.137 0.000 0.904 52 Q HN 0.171 nan 8.270 nan 0.000 0.422 53 A N 0.177 123.038 122.820 0.068 0.000 1.902 53 A HA -0.138 4.195 4.320 0.022 0.000 0.217 53 A C 1.943 179.492 177.584 -0.058 0.000 1.181 53 A CA 1.494 53.544 52.037 0.021 0.000 0.623 53 A CB -0.624 18.390 19.000 0.023 0.000 0.818 53 A HN 0.475 nan 8.150 nan 0.000 0.443 54 I N -1.242 119.222 120.570 -0.177 0.000 2.226 54 I HA -0.228 3.955 4.170 0.022 0.000 0.245 54 I C 2.414 178.339 176.117 -0.319 0.000 1.100 54 I CA 0.841 61.926 61.300 -0.358 0.000 1.374 54 I CB -1.431 36.090 38.000 -0.800 0.000 1.057 54 I HN 0.738 nan 8.210 nan 0.000 0.413 55 W N 2.823 123.868 121.300 -0.425 0.000 2.355 55 W HA -0.229 4.446 4.660 0.024 0.000 0.309 55 W C 1.900 178.331 176.519 -0.148 0.000 1.206 55 W CA 1.676 58.871 57.345 -0.250 0.000 1.284 55 W CB -0.280 29.112 29.460 -0.112 0.000 1.145 55 W HN 0.209 nan 8.180 nan 0.000 0.502 56 D N 0.357 120.811 120.400 0.091 0.000 2.144 56 D HA -0.082 4.571 4.640 0.022 0.000 0.200 56 D C 2.033 178.282 176.300 -0.085 0.000 0.978 56 D CA 1.778 55.795 54.000 0.029 0.000 0.833 56 D CB -0.571 40.284 40.800 0.091 0.000 0.961 56 D HN 0.188 nan 8.370 nan 0.000 0.470 57 A N -0.102 122.656 122.820 -0.103 0.000 2.348 57 A HA 0.075 4.408 4.320 0.022 0.000 0.224 57 A C 1.603 179.098 177.584 -0.149 0.000 1.227 57 A CA 0.279 52.251 52.037 -0.108 0.000 0.885 57 A CB 0.486 19.441 19.000 -0.075 0.000 0.933 57 A HN -0.070 nan 8.150 nan 0.000 0.506 58 E N -0.973 119.097 120.200 -0.217 0.000 2.717 58 E HA 0.197 4.560 4.350 0.022 0.000 0.204 58 E C 1.547 177.967 176.600 -0.300 0.000 0.911 58 E CA 0.444 56.708 56.400 -0.227 0.000 1.370 58 E CB -0.062 29.505 29.700 -0.222 0.000 1.315 58 E HN 0.541 nan 8.360 nan 0.000 0.643 59 I N 1.617 121.915 120.570 -0.454 0.000 2.405 59 I HA 0.002 4.186 4.170 0.022 0.000 0.236 59 I C 2.603 178.258 176.117 -0.768 0.000 1.071 59 I CA 0.944 61.861 61.300 -0.638 0.000 1.398 59 I CB -0.517 36.958 38.000 -0.874 0.000 1.162 59 I HN -0.045 nan 8.210 nan 0.000 0.432 60 A N 2.351 124.510 122.820 -1.103 0.000 1.869 60 A HA -0.176 4.157 4.320 0.022 0.000 0.218 60 A C 0.311 177.680 177.584 -0.358 0.000 1.203 60 A CA 2.469 54.064 52.037 -0.738 0.000 0.638 60 A CB -2.363 16.330 19.000 -0.512 0.000 0.831 60 A HN 0.344 nan 8.150 nan 0.000 0.450 61 P HA -0.190 nan 4.420 nan 0.000 0.217 61 P C 0.607 177.814 177.300 -0.156 0.000 1.148 61 P CA 1.591 64.589 63.100 -0.169 0.000 0.828 61 P CB -0.228 31.387 31.700 -0.140 0.000 0.783 62 Q N -1.969 117.716 119.800 -0.191 0.000 2.188 62 Q HA 0.214 4.567 4.340 0.022 0.000 0.212 62 Q C 1.780 177.685 176.000 -0.158 0.000 0.846 62 Q CA -0.439 55.274 55.803 -0.150 0.000 0.989 62 Q CB -0.050 28.605 28.738 -0.139 0.000 1.114 62 Q HN 0.005 nan 8.270 nan 0.000 0.488 63 M N 1.627 121.112 119.600 -0.192 0.000 2.151 63 M HA -0.270 4.223 4.480 0.022 0.000 0.256 63 M C 1.217 177.450 176.300 -0.111 0.000 1.072 63 M CA 2.039 57.232 55.300 -0.178 0.000 1.090 63 M CB -0.026 32.475 32.600 -0.166 0.000 1.294 63 M HN 0.057 nan 8.290 nan 0.000 0.415 64 E N -0.527 119.622 120.200 -0.085 0.000 2.338 64 E HA 0.032 4.395 4.350 0.022 0.000 0.197 64 E C 1.646 178.212 176.600 -0.057 0.000 1.007 64 E CA 1.253 57.617 56.400 -0.059 0.000 0.849 64 E CB -0.427 29.246 29.700 -0.046 0.000 0.774 64 E HN 0.638 nan 8.360 nan 0.000 0.506 65 A N -0.093 122.686 122.820 -0.068 0.000 2.303 65 A HA 0.209 4.542 4.320 0.022 0.000 0.217 65 A C 0.570 178.115 177.584 -0.064 0.000 1.205 65 A CA -0.287 51.714 52.037 -0.060 0.000 0.875 65 A CB -0.002 18.963 19.000 -0.059 0.000 0.910 65 A HN 0.099 nan 8.150 nan 0.000 0.501 66 L N 0.805 121.982 121.223 -0.078 0.000 2.485 66 L HA 0.074 4.427 4.340 0.022 0.000 0.275 66 L C 1.641 178.477 176.870 -0.058 0.000 1.207 66 L CA -0.098 54.695 54.840 -0.077 0.000 0.855 66 L CB 0.649 42.652 42.059 -0.094 0.000 1.114 66 L HN 0.573 nan 8.230 nan 0.000 0.485 67 I N -0.496 120.043 120.570 -0.053 0.000 3.428 67 I HA 0.085 4.269 4.170 0.022 0.000 0.286 67 I C 0.595 176.688 176.117 -0.041 0.000 1.287 67 I CA 0.628 61.900 61.300 -0.047 0.000 1.396 67 I CB -0.071 37.897 38.000 -0.053 0.000 1.062 67 I HN 0.545 nan 8.210 nan 0.000 0.471 68 K N 1.901 122.277 120.400 -0.039 0.000 2.615 68 K HA 0.399 4.732 4.320 0.022 0.000 0.249 68 K C -1.233 175.354 176.600 -0.023 0.000 0.977 68 K CA -0.640 55.633 56.287 -0.023 0.000 0.833 68 K CB 1.600 34.091 32.500 -0.015 0.000 1.208 68 K HN -0.133 nan 8.250 nan 0.000 0.443 69 K N 3.759 124.149 120.400 -0.017 0.000 2.144 69 K HA 0.358 4.691 4.320 0.022 0.000 0.270 69 K C -2.223 174.384 176.600 0.013 0.000 1.005 69 K CA -1.600 54.673 56.287 -0.024 0.000 0.932 69 K CB 0.565 33.052 32.500 -0.022 0.000 1.021 69 K HN 0.451 nan 8.250 nan 0.000 0.462 70 P HA 0.112 nan 4.420 nan 0.000 0.274 70 P C 0.089 177.434 177.300 0.074 0.000 1.231 70 P CA -0.456 62.684 63.100 0.067 0.000 0.790 70 P CB 1.107 32.773 31.700 -0.057 0.000 0.951 71 G N 0.498 109.416 108.800 0.196 0.000 2.985 71 G HA2 0.142 4.115 3.960 0.022 0.000 0.209 71 G HA3 0.142 4.115 3.960 0.022 0.000 0.209 71 G C 0.141 175.178 174.900 0.228 0.000 1.165 71 G CA 0.063 45.270 45.100 0.178 0.000 0.776 71 G HN 0.635 nan 8.290 nan 0.000 0.541 72 Y N -1.744 118.641 120.300 0.141 0.000 2.659 72 Y HA 0.830 5.390 4.550 0.018 0.000 0.333 72 Y C -0.411 175.552 175.900 0.104 0.000 1.064 72 Y CA -2.511 55.643 58.100 0.089 0.000 1.141 72 Y CB 1.203 39.700 38.460 0.061 0.000 1.316 72 Y HN -0.127 nan 8.280 nan 0.000 0.509 73 S N 0.642 116.281 115.700 -0.102 0.000 2.548 73 S HA 0.535 5.018 4.470 0.022 0.000 0.276 73 S C -0.804 173.455 174.600 -0.568 0.000 1.129 73 S CA -0.897 57.090 58.200 -0.355 0.000 0.931 73 S CB 0.797 63.962 63.200 -0.059 0.000 1.068 73 S HN 0.772 nan 8.310 nan 0.000 0.480 74 M N 4.220 123.027 119.600 -1.322 0.000 2.972 74 M HA 0.276 4.770 4.480 0.022 0.000 0.323 74 M C 0.414 176.387 176.300 -0.545 0.000 1.213 74 M CA -0.263 54.460 55.300 -0.961 0.000 0.935 74 M CB -0.094 31.731 32.600 -1.292 0.000 1.289 74 M HN 0.501 nan 8.290 nan 0.000 0.525 75 N N 0.815 119.366 118.700 -0.248 0.000 2.494 75 N HA 0.070 4.823 4.740 0.022 0.000 0.182 75 N C 0.725 176.210 175.510 -0.041 0.000 1.076 75 N CA 0.234 53.254 53.050 -0.050 0.000 0.908 75 N CB 0.344 38.840 38.487 0.016 0.000 0.967 75 N HN 0.408 nan 8.380 nan 0.000 0.449 76 A N 0.000 122.779 122.820 -0.069 0.000 2.254 76 A HA 0.000 4.333 4.320 0.022 0.000 0.244 76 A CA 0.000 52.014 52.037 -0.038 0.000 0.836 76 A CB 0.000 18.979 19.000 -0.036 0.000 0.831 76 A HN 0.000 nan 8.150 nan 0.000 0.486