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 1r8d_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKYQVKQVAE ISGVSIRTLH HYDNIELLNP SALTDAGYRL YSDADLERLQ DATA SEQUENCE QILFFKEIGF RLDEIKEMLD HPNFDRKAAL QSQKEILMKK KQRMDEMIQT DATA SEQUENCE IDRTLLSVD 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 0.000 176.163 176.300 -0.228 0.000 1.140 1 M CA 0.000 55.208 55.300 -0.153 0.000 0.988 1 M CB 0.000 32.550 32.600 -0.083 0.000 1.302 2 K N 0.047 120.278 120.400 -0.282 0.000 2.221 2 K HA 0.766 5.086 4.320 -0.000 0.000 0.243 2 K C -1.733 174.649 176.600 -0.363 0.000 0.968 2 K CA -0.145 56.035 56.287 -0.179 0.000 0.846 2 K CB 1.341 33.825 32.500 -0.026 0.000 1.141 2 K HN 0.286 nan 8.250 nan 0.000 0.434 3 Y N -0.133 120.247 120.300 0.133 0.000 2.512 3 Y HA 0.360 4.910 4.550 -0.000 0.000 0.348 3 Y C -0.190 175.845 175.900 0.226 0.000 0.990 3 Y CA -1.076 57.112 58.100 0.147 0.000 1.033 3 Y CB 1.842 40.377 38.460 0.125 0.000 1.259 3 Y HN 0.444 nan 8.280 nan 0.000 0.461 4 Q N 0.527 120.524 119.800 0.328 0.000 2.297 4 Q HA 0.568 4.908 4.340 -0.000 0.000 0.268 4 Q C 0.776 176.914 176.000 0.230 0.000 1.045 4 Q CA -0.827 55.156 55.803 0.298 0.000 0.861 4 Q CB 2.307 31.171 28.738 0.210 0.000 1.344 4 Q HN 0.669 nan 8.270 nan 0.000 0.452 5 V N -0.650 119.396 119.914 0.221 0.000 2.255 5 V HA -0.473 3.646 4.120 -0.000 0.000 0.258 5 V C 2.218 178.311 176.094 -0.002 0.000 1.069 5 V CA 2.838 65.180 62.300 0.071 0.000 1.082 5 V CB -1.438 30.413 31.823 0.047 0.000 0.707 5 V HN 1.060 nan 8.190 nan 0.000 0.466 6 K N 1.314 121.721 120.400 0.012 0.000 2.071 6 K HA -0.324 3.995 4.320 -0.000 0.000 0.217 6 K C 2.183 178.786 176.600 0.005 0.000 1.054 6 K CA 2.794 59.080 56.287 -0.001 0.000 0.937 6 K CB -0.802 31.707 32.500 0.016 0.000 0.719 6 K HN 0.793 nan 8.250 nan 0.000 0.454 7 Q N -0.378 119.452 119.800 0.051 0.000 2.046 7 Q HA -0.062 4.278 4.340 -0.000 0.000 0.200 7 Q C 2.207 178.206 176.000 -0.003 0.000 0.975 7 Q CA 1.673 57.518 55.803 0.070 0.000 0.836 7 Q CB -0.097 28.755 28.738 0.191 0.000 0.896 7 Q HN 0.167 nan 8.270 nan 0.000 0.428 8 V N 1.150 121.038 119.914 -0.043 0.000 2.343 8 V HA -0.297 3.822 4.120 -0.000 0.000 0.247 8 V C 2.269 178.254 176.094 -0.181 0.000 1.051 8 V CA 1.812 63.997 62.300 -0.191 0.000 1.036 8 V CB -1.049 30.544 31.823 -0.383 0.000 0.654 8 V HN 0.429 nan 8.190 nan 0.000 0.451 9 A N -0.100 122.631 122.820 -0.149 0.000 1.883 9 A HA -0.300 4.020 4.320 -0.000 0.000 0.217 9 A C 2.299 179.827 177.584 -0.095 0.000 1.186 9 A CA 2.143 54.099 52.037 -0.135 0.000 0.624 9 A CB -0.538 18.388 19.000 -0.124 0.000 0.822 9 A HN 0.671 nan 8.150 nan 0.000 0.444 10 E N -0.176 119.983 120.200 -0.067 0.000 2.051 10 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 10 E C 1.883 178.452 176.600 -0.053 0.000 0.991 10 E CA 1.381 57.754 56.400 -0.046 0.000 0.799 10 E CB -0.271 29.416 29.700 -0.021 0.000 0.748 10 E HN 0.637 nan 8.360 nan 0.000 0.449 11 I N 1.096 121.624 120.570 -0.071 0.000 2.286 11 I HA -0.233 3.937 4.170 -0.000 0.000 0.248 11 I C 2.505 178.572 176.117 -0.084 0.000 1.115 11 I CA 1.522 62.771 61.300 -0.085 0.000 1.392 11 I CB -0.185 37.726 38.000 -0.148 0.000 1.065 11 I HN 0.238 nan 8.210 nan 0.000 0.418 12 S N -0.493 115.150 115.700 -0.096 0.000 2.517 12 S HA 0.231 4.701 4.470 -0.000 0.000 0.214 12 S C 1.684 176.253 174.600 -0.051 0.000 0.991 12 S CA 0.401 58.556 58.200 -0.074 0.000 0.906 12 S CB 0.750 63.897 63.200 -0.090 0.000 0.789 12 S HN 0.570 nan 8.310 nan 0.000 0.513 13 G N 0.971 109.737 108.800 -0.057 0.000 2.179 13 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.260 13 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.260 13 G C 0.270 175.139 174.900 -0.053 0.000 0.977 13 G CA 0.432 45.506 45.100 -0.044 0.000 0.641 13 G HN 1.596 nan 8.290 nan 0.000 0.533 14 V N -0.446 119.423 119.914 -0.075 0.000 2.973 14 V HA 0.909 5.029 4.120 -0.000 0.000 0.314 14 V C 0.803 176.817 176.094 -0.133 0.000 1.066 14 V CA 0.190 62.430 62.300 -0.100 0.000 1.021 14 V CB 1.568 33.316 31.823 -0.125 0.000 1.076 14 V HN 1.468 nan 8.190 nan 0.000 0.462 15 S N 1.755 117.362 115.700 -0.154 0.000 2.617 15 S HA 0.422 4.892 4.470 -0.000 0.000 0.269 15 S C 0.905 175.368 174.600 -0.228 0.000 1.292 15 S CA -0.300 57.804 58.200 -0.161 0.000 1.010 15 S CB 0.752 63.868 63.200 -0.140 0.000 0.944 15 S HN 0.707 nan 8.310 nan 0.000 0.536 16 I N 0.566 120.999 120.570 -0.229 0.000 2.226 16 I HA -0.153 4.017 4.170 -0.000 0.000 0.245 16 I C 2.881 178.674 176.117 -0.540 0.000 1.100 16 I CA 1.419 62.506 61.300 -0.354 0.000 1.374 16 I CB -0.396 37.437 38.000 -0.279 0.000 1.057 16 I HN 0.693 nan 8.210 nan 0.000 0.413 17 R N 1.115 121.417 120.500 -0.331 0.000 2.117 17 R HA -0.173 4.167 4.340 -0.000 0.000 0.243 17 R C 2.063 178.241 176.300 -0.203 0.000 1.143 17 R CA 2.278 58.254 56.100 -0.206 0.000 0.968 17 R CB -1.127 29.123 30.300 -0.084 0.000 0.863 17 R HN 0.291 nan 8.270 nan 0.000 0.444 18 T N 0.933 115.311 114.554 -0.293 0.000 2.777 18 T HA -0.057 4.293 4.350 -0.000 0.000 0.266 18 T C 1.777 176.160 174.700 -0.528 0.000 1.040 18 T CA 1.512 63.342 62.100 -0.450 0.000 1.141 18 T CB -0.194 68.357 68.868 -0.528 0.000 0.868 18 T HN 0.160 nan 8.240 nan 0.000 0.444 19 L N 0.088 121.077 121.223 -0.390 0.000 2.042 19 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 19 L C 2.534 179.424 176.870 0.034 0.000 1.076 19 L CA 1.637 56.356 54.840 -0.200 0.000 0.749 19 L CB -0.743 41.194 42.059 -0.204 0.000 0.893 19 L HN 0.460 nan 8.230 nan 0.000 0.432 20 H N -2.103 116.981 119.070 0.022 0.000 2.293 20 H HA -0.236 4.320 4.556 -0.000 0.000 0.300 20 H C 2.384 177.764 175.328 0.087 0.000 1.082 20 H CA 1.530 57.617 56.048 0.065 0.000 1.308 20 H CB -0.077 29.712 29.762 0.045 0.000 1.375 20 H HN 0.331 nan 8.280 nan 0.000 0.495 21 H N 0.080 119.224 119.070 0.122 0.000 2.319 21 H HA -0.213 4.343 4.556 -0.000 0.000 0.297 21 H C 1.610 177.092 175.328 0.257 0.000 1.097 21 H CA 1.872 57.999 56.048 0.132 0.000 1.285 21 H CB -0.233 29.570 29.762 0.068 0.000 1.368 21 H HN 0.340 nan 8.280 nan 0.000 0.495 22 Y N 0.064 120.421 120.300 0.096 0.000 2.421 22 Y HA -0.104 4.446 4.550 -0.000 0.000 0.292 22 Y C 2.299 178.210 175.900 0.019 0.000 1.136 22 Y CA 1.213 59.336 58.100 0.039 0.000 1.255 22 Y CB -0.689 37.821 38.460 0.084 0.000 0.991 22 Y HN 0.432 nan 8.280 nan 0.000 0.552 23 D N -0.218 120.314 120.400 0.219 0.000 2.120 23 D HA -0.127 4.512 4.640 -0.000 0.000 0.202 23 D C 1.642 177.977 176.300 0.058 0.000 0.972 23 D CA 1.074 55.163 54.000 0.150 0.000 0.837 23 D CB -0.085 40.822 40.800 0.179 0.000 0.989 23 D HN 0.115 nan 8.370 nan 0.000 0.469 24 N N 0.408 119.122 118.700 0.022 0.000 2.149 24 N HA -0.127 4.613 4.740 -0.000 0.000 0.188 24 N C 1.952 177.418 175.510 -0.074 0.000 1.019 24 N CA 0.684 53.714 53.050 -0.034 0.000 0.857 24 N CB -0.185 38.271 38.487 -0.052 0.000 0.997 24 N HN 0.400 nan 8.380 nan 0.000 0.426 25 I N 0.228 120.724 120.570 -0.125 0.000 2.928 25 I HA -0.084 4.086 4.170 -0.000 0.000 0.266 25 I C 0.423 176.502 176.117 -0.063 0.000 1.234 25 I CA 0.375 61.603 61.300 -0.121 0.000 1.483 25 I CB -0.054 37.843 38.000 -0.172 0.000 1.097 25 I HN 0.055 nan 8.210 nan 0.000 0.455 26 E N -0.841 119.340 120.200 -0.031 0.000 3.547 26 E HA -0.245 4.105 4.350 -0.000 0.000 0.309 26 E C 1.024 177.604 176.600 -0.034 0.000 0.855 26 E CA 0.286 56.672 56.400 -0.023 0.000 1.122 26 E CB -1.379 28.300 29.700 -0.036 0.000 1.569 26 E HN 0.375 nan 8.360 nan 0.000 0.429 27 L N 0.009 121.209 121.223 -0.037 0.000 2.044 27 L HA 0.264 4.604 4.340 -0.000 0.000 0.205 27 L C 0.573 177.428 176.870 -0.025 0.000 1.075 27 L CA 2.009 56.797 54.840 -0.085 0.000 0.747 27 L CB 0.180 42.121 42.059 -0.197 0.000 0.903 27 L HN 0.281 nan 8.230 nan 0.000 0.435 28 L N 0.799 122.067 121.223 0.076 0.000 2.471 28 L HA 0.442 4.782 4.340 -0.000 0.000 0.263 28 L C -1.258 175.723 176.870 0.185 0.000 0.985 28 L CA -0.234 54.695 54.840 0.149 0.000 0.868 28 L CB 0.845 43.050 42.059 0.243 0.000 1.203 28 L HN 0.186 nan 8.230 nan 0.000 0.429 29 N N 5.966 124.733 118.700 0.113 0.000 2.426 29 N HA 0.529 5.269 4.740 -0.000 0.000 0.275 29 N C -2.471 173.056 175.510 0.029 0.000 1.019 29 N CA -1.442 51.650 53.050 0.069 0.000 0.941 29 N CB 1.029 39.528 38.487 0.021 0.000 1.123 29 N HN 0.404 nan 8.380 nan 0.000 0.486 30 P HA -0.071 nan 4.420 nan 0.000 0.269 30 P C 0.460 177.654 177.300 -0.177 0.000 1.211 30 P CA -0.017 62.837 63.100 -0.410 0.000 0.781 30 P CB 0.566 31.875 31.700 -0.651 0.000 0.877 31 S N 0.487 116.103 115.700 -0.140 0.000 2.461 31 S HA 0.286 4.756 4.470 -0.000 0.000 0.228 31 S C 0.693 175.260 174.600 -0.056 0.000 1.005 31 S CA 0.577 58.749 58.200 -0.048 0.000 0.942 31 S CB -0.224 62.981 63.200 0.008 0.000 0.776 31 S HN 0.657 nan 8.310 nan 0.000 0.514 32 A N -0.164 122.600 122.820 -0.093 0.000 2.599 32 A HA 0.775 5.095 4.320 -0.000 0.000 0.290 32 A C -2.009 175.534 177.584 -0.069 0.000 1.101 32 A CA -0.732 51.268 52.037 -0.061 0.000 0.674 32 A CB 0.855 19.835 19.000 -0.033 0.000 1.277 32 A HN 0.240 nan 8.150 nan 0.000 0.419 33 L N 0.513 121.716 121.223 -0.035 0.000 2.422 33 L HA 0.664 5.004 4.340 -0.000 0.000 0.264 33 L C 0.698 177.566 176.870 -0.004 0.000 0.984 33 L CA 0.103 54.937 54.840 -0.010 0.000 0.819 33 L CB 2.258 44.312 42.059 -0.008 0.000 1.330 33 L HN 1.033 nan 8.230 nan 0.000 0.410 34 T N -2.916 111.646 114.554 0.013 0.000 2.849 34 T HA 0.199 4.549 4.350 -0.000 0.000 0.284 34 T C 0.720 175.389 174.700 -0.051 0.000 1.004 34 T CA -0.572 61.503 62.100 -0.043 0.000 1.021 34 T CB 0.653 69.447 68.868 -0.124 0.000 1.013 34 T HN 0.582 nan 8.240 nan 0.000 0.527 35 D N 1.105 121.460 120.400 -0.075 0.000 2.228 35 D HA -0.116 4.523 4.640 -0.000 0.000 0.203 35 D C 1.865 178.128 176.300 -0.061 0.000 0.988 35 D CA 1.506 55.470 54.000 -0.061 0.000 0.864 35 D CB -0.300 40.460 40.800 -0.067 0.000 0.928 35 D HN 0.771 nan 8.370 nan 0.000 0.469 36 A N -0.251 122.501 122.820 -0.113 0.000 2.251 36 A HA 0.431 4.751 4.320 -0.000 0.000 0.209 36 A C 1.853 179.478 177.584 0.069 0.000 1.187 36 A CA 0.980 52.965 52.037 -0.086 0.000 0.823 36 A CB 0.080 18.904 19.000 -0.292 0.000 0.846 36 A HN 0.265 nan 8.150 nan 0.000 0.486 37 G N -1.987 106.857 108.800 0.074 0.000 2.217 37 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.246 37 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.246 37 G C 0.013 175.048 174.900 0.225 0.000 0.990 37 G CA 0.111 45.288 45.100 0.128 0.000 0.627 37 G HN 0.338 nan 8.290 nan 0.000 0.522 38 Y N 1.663 121.963 120.300 -0.001 0.000 2.810 38 Y HA 0.311 4.861 4.550 -0.000 0.000 0.332 38 Y C 1.545 177.446 175.900 0.002 0.000 1.243 38 Y CA -0.406 57.705 58.100 0.018 0.000 1.537 38 Y CB 0.249 38.725 38.460 0.026 0.000 1.265 38 Y HN 0.210 nan 8.280 nan 0.000 0.572 39 R N 3.736 124.318 120.500 0.136 0.000 2.401 39 R HA 0.348 4.688 4.340 -0.000 0.000 0.299 39 R C -0.959 175.327 176.300 -0.024 0.000 1.064 39 R CA -0.218 55.880 56.100 -0.005 0.000 1.000 39 R CB 0.265 30.571 30.300 0.011 0.000 0.973 39 R HN 0.567 nan 8.270 nan 0.000 0.438 40 L N 5.045 126.178 121.223 -0.149 0.000 2.319 40 L HA 0.384 4.724 4.340 -0.000 0.000 0.281 40 L C -0.991 175.792 176.870 -0.145 0.000 1.005 40 L CA -0.825 53.990 54.840 -0.042 0.000 0.828 40 L CB 0.913 42.976 42.059 0.007 0.000 1.227 40 L HN 0.516 nan 8.230 nan 0.000 0.415 41 Y N 0.987 121.384 120.300 0.163 0.000 2.334 41 Y HA 0.386 4.936 4.550 -0.000 0.000 0.328 41 Y C 0.931 176.986 175.900 0.257 0.000 1.130 41 Y CA -0.382 57.822 58.100 0.173 0.000 1.163 41 Y CB 1.894 40.440 38.460 0.143 0.000 1.207 41 Y HN 0.591 nan 8.280 nan 0.000 0.471 42 S N 0.263 116.154 115.700 0.319 0.000 2.713 42 S HA 0.229 4.699 4.470 -0.000 0.000 0.283 42 S C 0.516 175.273 174.600 0.263 0.000 1.161 42 S CA -0.777 57.587 58.200 0.273 0.000 0.999 42 S CB 1.232 64.523 63.200 0.152 0.000 1.039 42 S HN 0.684 nan 8.310 nan 0.000 0.548 43 D N 1.036 121.584 120.400 0.246 0.000 2.149 43 D HA -0.086 4.554 4.640 -0.000 0.000 0.198 43 D C 2.158 178.511 176.300 0.088 0.000 0.990 43 D CA 1.676 55.768 54.000 0.153 0.000 0.839 43 D CB -0.630 40.260 40.800 0.149 0.000 0.948 43 D HN 0.698 nan 8.370 nan 0.000 0.460 44 A N 1.506 124.383 122.820 0.096 0.000 1.877 44 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 44 A C 1.835 179.469 177.584 0.083 0.000 1.186 44 A CA 1.654 53.735 52.037 0.074 0.000 0.620 44 A CB -0.375 18.665 19.000 0.067 0.000 0.822 44 A HN 0.058 nan 8.150 nan 0.000 0.443 45 D N 0.111 120.584 120.400 0.122 0.000 2.182 45 D HA -0.141 4.499 4.640 -0.000 0.000 0.201 45 D C 1.886 178.245 176.300 0.098 0.000 0.986 45 D CA 1.144 55.241 54.000 0.162 0.000 0.847 45 D CB -0.308 40.684 40.800 0.320 0.000 0.942 45 D HN 0.496 nan 8.370 nan 0.000 0.467 46 L N 0.686 121.934 121.223 0.040 0.000 2.093 46 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 46 L C 2.391 179.255 176.870 -0.009 0.000 1.085 46 L CA 0.959 55.773 54.840 -0.042 0.000 0.755 46 L CB -0.294 41.684 42.059 -0.134 0.000 0.904 46 L HN -0.040 nan 8.230 nan 0.000 0.435 47 E N 0.062 120.272 120.200 0.017 0.000 2.031 47 E HA -0.267 4.083 4.350 -0.000 0.000 0.193 47 E C 2.199 178.829 176.600 0.050 0.000 0.994 47 E CA 1.141 57.557 56.400 0.027 0.000 0.800 47 E CB -0.082 29.637 29.700 0.032 0.000 0.752 47 E HN 0.256 nan 8.360 nan 0.000 0.447 48 R N 1.030 121.566 120.500 0.060 0.000 2.112 48 R HA -0.225 4.115 4.340 -0.000 0.000 0.242 48 R C 2.341 178.690 176.300 0.082 0.000 1.137 48 R CA 1.482 57.625 56.100 0.072 0.000 0.944 48 R CB -0.601 29.741 30.300 0.070 0.000 0.857 48 R HN 0.169 nan 8.270 nan 0.000 0.435 49 L N 0.643 121.909 121.223 0.071 0.000 2.079 49 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 49 L C 2.001 178.923 176.870 0.087 0.000 1.081 49 L CA 1.843 56.730 54.840 0.079 0.000 0.752 49 L CB -0.560 41.514 42.059 0.026 0.000 0.896 49 L HN 0.316 nan 8.230 nan 0.000 0.433 50 Q N -0.453 119.385 119.800 0.064 0.000 2.119 50 Q HA -0.194 4.146 4.340 -0.000 0.000 0.201 50 Q C 2.174 178.256 176.000 0.136 0.000 0.972 50 Q CA 1.797 57.642 55.803 0.071 0.000 0.847 50 Q CB -0.235 28.519 28.738 0.027 0.000 0.903 50 Q HN 0.718 nan 8.270 nan 0.000 0.433 51 Q N 0.157 120.053 119.800 0.160 0.000 2.083 51 Q HA -0.123 4.217 4.340 -0.000 0.000 0.198 51 Q C 2.227 178.448 176.000 0.368 0.000 0.969 51 Q CA 1.311 57.278 55.803 0.274 0.000 0.838 51 Q CB -0.402 28.506 28.738 0.282 0.000 0.900 51 Q HN 0.453 nan 8.270 nan 0.000 0.436 52 I N -1.060 119.651 120.570 0.236 0.000 2.394 52 I HA -0.197 3.973 4.170 -0.000 0.000 0.251 52 I C 1.911 178.137 176.117 0.181 0.000 1.136 52 I CA 1.274 62.678 61.300 0.174 0.000 1.425 52 I CB -0.327 37.670 38.000 -0.004 0.000 1.079 52 I HN 0.005 nan 8.210 nan 0.000 0.425 53 L N -0.196 121.135 121.223 0.181 0.000 2.093 53 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 53 L C 2.248 179.226 176.870 0.181 0.000 1.085 53 L CA 1.680 56.622 54.840 0.170 0.000 0.755 53 L CB -1.146 40.999 42.059 0.143 0.000 0.904 53 L HN 0.486 nan 8.230 nan 0.000 0.435 54 F N -0.534 119.434 119.950 0.029 0.000 2.084 54 F HA -0.203 4.324 4.527 -0.000 0.000 0.296 54 F C 2.147 177.919 175.800 -0.046 0.000 1.111 54 F CA 1.348 59.310 58.000 -0.063 0.000 1.224 54 F CB -0.941 37.947 39.000 -0.186 0.000 0.991 54 F HN 0.036 nan 8.300 nan 0.000 0.471 55 F N 1.083 120.803 119.950 -0.384 0.000 2.236 55 F HA -0.200 4.327 4.527 -0.000 0.000 0.302 55 F C 2.363 178.121 175.800 -0.070 0.000 1.073 55 F CA 1.389 59.153 58.000 -0.395 0.000 1.336 55 F CB -0.559 38.229 39.000 -0.353 0.000 1.040 55 F HN -0.073 nan 8.300 nan 0.000 0.507 56 K N 0.530 121.006 120.400 0.128 0.000 2.097 56 K HA -0.156 4.164 4.320 -0.000 0.000 0.205 56 K C 1.855 178.501 176.600 0.076 0.000 1.050 56 K CA 1.294 57.656 56.287 0.126 0.000 0.938 56 K CB -0.386 32.187 32.500 0.122 0.000 0.718 56 K HN 0.409 nan 8.250 nan 0.000 0.442 57 E N 0.474 120.693 120.200 0.033 0.000 2.153 57 E HA -0.106 4.243 4.350 -0.000 0.000 0.194 57 E C 1.776 178.374 176.600 -0.004 0.000 0.988 57 E CA 0.738 57.156 56.400 0.030 0.000 0.811 57 E CB -0.080 29.669 29.700 0.082 0.000 0.746 57 E HN 0.286 nan 8.360 nan 0.000 0.466 58 I N -0.007 120.533 120.570 -0.051 0.000 3.444 58 I HA 0.003 4.173 4.170 -0.000 0.000 0.287 58 I C 1.377 177.440 176.117 -0.092 0.000 1.302 58 I CA 0.510 61.780 61.300 -0.049 0.000 1.368 58 I CB -0.126 37.872 38.000 -0.003 0.000 1.048 58 I HN 0.237 nan 8.210 nan 0.000 0.487 59 G N 0.793 109.577 108.800 -0.026 0.000 2.157 59 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.239 59 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.239 59 G C 0.248 175.102 174.900 -0.078 0.000 0.982 59 G CA -0.512 44.546 45.100 -0.070 0.000 0.650 59 G HN 0.229 nan 8.290 nan 0.000 0.527 60 F N 0.701 120.656 119.950 0.008 0.000 2.480 60 F HA 0.593 5.120 4.527 -0.000 0.000 0.319 60 F C 1.578 177.377 175.800 -0.001 0.000 1.230 60 F CA 0.064 58.072 58.000 0.013 0.000 1.285 60 F CB 0.466 39.485 39.000 0.032 0.000 1.208 60 F HN -0.004 nan 8.300 nan 0.000 0.579 61 R N 0.890 121.520 120.500 0.217 0.000 2.598 61 R HA 0.380 4.720 4.340 -0.000 0.000 0.279 61 R C 1.035 177.365 176.300 0.049 0.000 0.984 61 R CA -0.807 55.354 56.100 0.101 0.000 0.999 61 R CB 0.980 31.321 30.300 0.067 0.000 1.114 61 R HN 0.615 nan 8.270 nan 0.000 0.493 62 L N 1.203 122.432 121.223 0.010 0.000 2.089 62 L HA -0.307 4.033 4.340 -0.000 0.000 0.213 62 L C 1.442 178.262 176.870 -0.084 0.000 1.079 62 L CA 1.400 56.200 54.840 -0.066 0.000 0.758 62 L CB -0.589 41.448 42.059 -0.036 0.000 0.891 62 L HN 0.721 nan 8.230 nan 0.000 0.433 63 D N 0.146 120.520 120.400 -0.044 0.000 2.117 63 D HA -0.184 4.455 4.640 -0.000 0.000 0.198 63 D C 1.820 178.062 176.300 -0.096 0.000 0.982 63 D CA 1.214 55.177 54.000 -0.062 0.000 0.828 63 D CB -0.377 40.403 40.800 -0.033 0.000 0.967 63 D HN 0.499 nan 8.370 nan 0.000 0.464 64 E N 0.686 120.852 120.200 -0.057 0.000 2.072 64 E HA -0.073 4.277 4.350 -0.000 0.000 0.191 64 E C 2.543 178.991 176.600 -0.253 0.000 0.985 64 E CA 0.470 56.821 56.400 -0.082 0.000 0.801 64 E CB -0.069 29.716 29.700 0.142 0.000 0.750 64 E HN 0.338 nan 8.360 nan 0.000 0.452 65 I N 1.334 121.748 120.570 -0.260 0.000 2.226 65 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 65 I C 2.657 178.554 176.117 -0.367 0.000 1.100 65 I CA 1.129 62.169 61.300 -0.434 0.000 1.374 65 I CB -0.301 37.536 38.000 -0.272 0.000 1.057 65 I HN 0.043 nan 8.210 nan 0.000 0.413 66 K N 1.397 121.648 120.400 -0.248 0.000 1.978 66 K HA -0.258 4.062 4.320 -0.000 0.000 0.214 66 K C 2.342 178.813 176.600 -0.215 0.000 1.049 66 K CA 2.389 58.552 56.287 -0.206 0.000 0.939 66 K CB -0.266 32.141 32.500 -0.155 0.000 0.721 66 K HN 0.313 nan 8.250 nan 0.000 0.441 67 E N 0.788 120.863 120.200 -0.210 0.000 2.219 67 E HA -0.207 4.143 4.350 -0.000 0.000 0.198 67 E C 1.773 178.229 176.600 -0.239 0.000 0.998 67 E CA 1.948 58.229 56.400 -0.198 0.000 0.818 67 E CB -0.652 28.893 29.700 -0.260 0.000 0.741 67 E HN 0.506 nan 8.360 nan 0.000 0.477 68 M N -0.823 118.591 119.600 -0.311 0.000 2.334 68 M HA 0.188 4.668 4.480 -0.000 0.000 0.266 68 M C 2.400 178.581 176.300 -0.199 0.000 1.082 68 M CA 0.813 55.965 55.300 -0.247 0.000 1.141 68 M CB 0.162 32.479 32.600 -0.472 0.000 1.380 68 M HN 0.248 nan 8.290 nan 0.000 0.440 69 L N -0.446 120.628 121.223 -0.248 0.000 2.162 69 L HA -0.101 4.239 4.340 -0.000 0.000 0.205 69 L C 1.646 178.435 176.870 -0.135 0.000 1.086 69 L CA 0.610 55.355 54.840 -0.158 0.000 0.778 69 L CB -0.436 41.533 42.059 -0.151 0.000 0.928 69 L HN 0.214 nan 8.230 nan 0.000 0.446 70 D N -1.437 118.844 120.400 -0.199 0.000 2.277 70 D HA -0.047 4.593 4.640 -0.000 0.000 0.208 70 D C 0.587 176.623 176.300 -0.441 0.000 0.962 70 D CA 1.057 54.873 54.000 -0.307 0.000 0.865 70 D CB 0.189 40.763 40.800 -0.376 0.000 0.939 70 D HN 0.283 nan 8.370 nan 0.000 0.510 71 H N -0.515 118.510 119.070 -0.075 0.000 2.423 71 H HA 0.209 4.765 4.556 -0.000 0.000 0.237 71 H C -1.711 173.629 175.328 0.019 0.000 1.391 71 H CA -1.569 54.456 56.048 -0.037 0.000 1.453 71 H CB 1.683 31.402 29.762 -0.071 0.000 1.484 71 H HN -0.068 nan 8.280 nan 0.000 0.505 72 P HA -0.198 nan 4.420 nan 0.000 0.216 72 P C 1.595 178.974 177.300 0.132 0.000 1.150 72 P CA 1.132 64.293 63.100 0.101 0.000 0.843 72 P CB 0.395 32.134 31.700 0.064 0.000 0.787 73 N N -0.427 118.356 118.700 0.138 0.000 2.184 73 N HA -0.224 4.516 4.740 -0.000 0.000 0.190 73 N C 0.621 176.219 175.510 0.147 0.000 1.011 73 N CA 0.648 53.768 53.050 0.118 0.000 0.867 73 N CB -1.386 37.163 38.487 0.104 0.000 0.993 73 N HN 0.123 nan 8.380 nan 0.000 0.433 74 F N 3.901 123.860 119.950 0.016 0.000 2.506 74 F HA -0.047 4.480 4.527 -0.000 0.000 0.387 74 F C 0.462 176.266 175.800 0.007 0.000 1.053 74 F CA -0.867 57.132 58.000 -0.001 0.000 1.083 74 F CB -0.462 38.529 39.000 -0.014 0.000 1.010 74 F HN -0.008 nan 8.300 nan 0.000 0.551 75 D N 5.581 125.773 120.400 -0.347 0.000 2.581 75 D HA -0.069 4.571 4.640 -0.000 0.000 0.238 75 D C 1.056 177.113 176.300 -0.404 0.000 1.145 75 D CA 0.537 54.352 54.000 -0.308 0.000 0.866 75 D CB 0.724 41.369 40.800 -0.259 0.000 1.151 75 D HN 0.685 nan 8.370 nan 0.000 0.500 76 R N 2.904 123.313 120.500 -0.151 0.000 2.100 76 R HA 0.004 4.344 4.340 -0.000 0.000 0.220 76 R C 2.442 178.739 176.300 -0.005 0.000 1.091 76 R CA 1.200 57.274 56.100 -0.044 0.000 0.986 76 R CB -0.341 30.010 30.300 0.085 0.000 0.888 76 R HN 0.465 nan 8.270 nan 0.000 0.444 77 K N 1.485 121.873 120.400 -0.019 0.000 2.001 77 K HA -0.098 4.222 4.320 -0.000 0.000 0.214 77 K C 2.179 178.777 176.600 -0.003 0.000 1.050 77 K CA 1.782 58.072 56.287 0.005 0.000 0.934 77 K CB -1.322 31.173 32.500 -0.008 0.000 0.718 77 K HN 0.317 nan 8.250 nan 0.000 0.443 78 A N 0.856 123.642 122.820 -0.056 0.000 1.978 78 A HA 0.197 4.517 4.320 -0.000 0.000 0.220 78 A C 2.758 180.335 177.584 -0.012 0.000 1.170 78 A CA 2.351 54.357 52.037 -0.052 0.000 0.636 78 A CB -0.814 18.123 19.000 -0.105 0.000 0.810 78 A HN 1.009 nan 8.150 nan 0.000 0.448 79 A N -0.491 122.319 122.820 -0.016 0.000 1.897 79 A HA 0.064 4.384 4.320 -0.000 0.000 0.215 79 A C 2.134 179.888 177.584 0.283 0.000 1.181 79 A CA 1.280 53.410 52.037 0.155 0.000 0.620 79 A CB -0.527 18.575 19.000 0.170 0.000 0.821 79 A HN 0.448 nan 8.150 nan 0.000 0.443 80 L N -0.777 120.590 121.223 0.240 0.000 2.131 80 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 80 L C 2.891 179.830 176.870 0.115 0.000 1.092 80 L CA 1.416 56.398 54.840 0.237 0.000 0.759 80 L CB -0.396 41.773 42.059 0.184 0.000 0.903 80 L HN 0.522 nan 8.230 nan 0.000 0.435 81 Q N -0.960 118.884 119.800 0.074 0.000 2.033 81 Q HA -0.128 4.212 4.340 -0.000 0.000 0.196 81 Q C 2.412 178.423 176.000 0.018 0.000 0.970 81 Q CA 1.646 57.470 55.803 0.035 0.000 0.828 81 Q CB -0.038 28.714 28.738 0.022 0.000 0.895 81 Q HN 0.390 nan 8.270 nan 0.000 0.440 82 S N 1.277 116.993 115.700 0.027 0.000 2.372 82 S HA -0.279 4.191 4.470 -0.000 0.000 0.227 82 S C 1.900 176.483 174.600 -0.028 0.000 1.044 82 S CA 1.719 59.926 58.200 0.012 0.000 1.050 82 S CB -0.368 62.856 63.200 0.040 0.000 0.901 82 S HN 0.277 nan 8.310 nan 0.000 0.447 83 Q N 1.891 121.658 119.800 -0.055 0.000 2.135 83 Q HA -0.099 4.241 4.340 -0.000 0.000 0.204 83 Q C 1.962 177.873 176.000 -0.149 0.000 0.981 83 Q CA 1.831 57.505 55.803 -0.216 0.000 0.856 83 Q CB -0.367 28.088 28.738 -0.472 0.000 0.902 83 Q HN 0.582 nan 8.270 nan 0.000 0.425 84 K N 0.013 120.370 120.400 -0.072 0.000 2.002 84 K HA -0.204 4.116 4.320 -0.000 0.000 0.209 84 K C 1.882 178.456 176.600 -0.043 0.000 1.048 84 K CA 1.708 57.968 56.287 -0.046 0.000 0.930 84 K CB -0.148 32.344 32.500 -0.013 0.000 0.714 84 K HN 0.334 nan 8.250 nan 0.000 0.438 85 E N 0.648 120.829 120.200 -0.032 0.000 2.070 85 E HA -0.233 4.117 4.350 -0.000 0.000 0.197 85 E C 2.145 178.724 176.600 -0.035 0.000 1.004 85 E CA 1.774 58.158 56.400 -0.025 0.000 0.805 85 E CB -0.265 29.425 29.700 -0.016 0.000 0.744 85 E HN 0.388 nan 8.360 nan 0.000 0.451 86 I N 1.045 121.584 120.570 -0.051 0.000 2.163 86 I HA -0.312 3.857 4.170 -0.000 0.000 0.243 86 I C 2.501 178.582 176.117 -0.060 0.000 1.085 86 I CA 1.104 62.369 61.300 -0.058 0.000 1.347 86 I CB -0.309 37.640 38.000 -0.084 0.000 1.044 86 I HN 0.125 nan 8.210 nan 0.000 0.408 87 L N -0.197 120.981 121.223 -0.075 0.000 2.012 87 L HA -0.276 4.064 4.340 -0.000 0.000 0.210 87 L C 2.759 179.605 176.870 -0.041 0.000 1.073 87 L CA 1.624 56.425 54.840 -0.064 0.000 0.748 87 L CB -0.444 41.572 42.059 -0.071 0.000 0.891 87 L HN 0.283 nan 8.230 nan 0.000 0.431 88 M N -0.658 118.921 119.600 -0.034 0.000 2.082 88 M HA -0.278 4.202 4.480 -0.000 0.000 0.258 88 M C 2.295 178.583 176.300 -0.020 0.000 1.069 88 M CA 1.862 57.149 55.300 -0.023 0.000 1.102 88 M CB -0.499 32.090 32.600 -0.018 0.000 1.336 88 M HN 0.154 nan 8.290 nan 0.000 0.404 89 K N 0.285 120.672 120.400 -0.022 0.000 2.057 89 K HA -0.135 4.185 4.320 -0.000 0.000 0.207 89 K C 1.984 178.573 176.600 -0.018 0.000 1.049 89 K CA 1.222 57.498 56.287 -0.018 0.000 0.931 89 K CB -0.132 32.358 32.500 -0.018 0.000 0.714 89 K HN 0.322 nan 8.250 nan 0.000 0.440 90 K N 0.997 121.382 120.400 -0.024 0.000 2.103 90 K HA -0.193 4.127 4.320 -0.000 0.000 0.207 90 K C 2.140 178.730 176.600 -0.018 0.000 1.048 90 K CA 1.260 57.534 56.287 -0.022 0.000 0.930 90 K CB -0.036 32.447 32.500 -0.029 0.000 0.716 90 K HN 0.085 nan 8.250 nan 0.000 0.444 91 K N 1.387 121.776 120.400 -0.018 0.000 2.057 91 K HA -0.215 4.105 4.320 -0.000 0.000 0.206 91 K C 2.216 178.809 176.600 -0.011 0.000 1.050 91 K CA 1.373 57.651 56.287 -0.014 0.000 0.935 91 K CB 0.052 32.544 32.500 -0.014 0.000 0.715 91 K HN 0.110 nan 8.250 nan 0.000 0.439 92 Q N 0.014 119.808 119.800 -0.011 0.000 2.124 92 Q HA -0.226 4.114 4.340 -0.000 0.000 0.202 92 Q C 2.286 178.281 176.000 -0.008 0.000 0.977 92 Q CA 2.006 57.804 55.803 -0.009 0.000 0.850 92 Q CB -0.059 28.673 28.738 -0.009 0.000 0.901 92 Q HN 0.356 nan 8.270 nan 0.000 0.429 93 R N 0.566 121.060 120.500 -0.009 0.000 2.073 93 R HA -0.109 4.231 4.340 -0.000 0.000 0.234 93 R C 2.022 178.317 176.300 -0.007 0.000 1.134 93 R CA 1.921 58.016 56.100 -0.008 0.000 0.952 93 R CB -1.466 28.829 30.300 -0.009 0.000 0.850 93 R HN 0.425 nan 8.270 nan 0.000 0.433 94 M N 0.668 120.263 119.600 -0.008 0.000 2.202 94 M HA -0.125 4.355 4.480 -0.000 0.000 0.262 94 M C 1.512 177.809 176.300 -0.006 0.000 1.063 94 M CA 1.674 56.969 55.300 -0.007 0.000 1.097 94 M CB -0.473 32.123 32.600 -0.008 0.000 1.382 94 M HN 0.358 nan 8.290 nan 0.000 0.413 95 D N 0.951 121.348 120.400 -0.006 0.000 2.078 95 D HA -0.144 4.496 4.640 -0.000 0.000 0.193 95 D C 1.867 178.164 176.300 -0.004 0.000 0.990 95 D CA 1.411 55.408 54.000 -0.005 0.000 0.827 95 D CB -0.247 40.550 40.800 -0.005 0.000 0.975 95 D HN 0.472 nan 8.370 nan 0.000 0.451 96 E N 0.113 120.310 120.200 -0.005 0.000 2.171 96 E HA -0.188 4.162 4.350 -0.000 0.000 0.197 96 E C 2.249 178.847 176.600 -0.004 0.000 0.997 96 E CA 0.809 57.207 56.400 -0.004 0.000 0.810 96 E CB -0.174 29.523 29.700 -0.004 0.000 0.738 96 E HN 0.346 nan 8.360 nan 0.000 0.467 97 M N 0.349 119.947 119.600 -0.004 0.000 2.132 97 M HA -0.123 4.357 4.480 -0.000 0.000 0.263 97 M C 2.360 178.658 176.300 -0.003 0.000 1.065 97 M CA 1.369 56.666 55.300 -0.004 0.000 1.122 97 M CB -0.171 32.426 32.600 -0.004 0.000 1.365 97 M HN 0.101 nan 8.290 nan 0.000 0.411 98 I N -0.216 120.352 120.570 -0.004 0.000 2.315 98 I HA -0.290 3.880 4.170 -0.000 0.000 0.248 98 I C 2.406 178.521 176.117 -0.003 0.000 1.117 98 I CA 1.305 62.603 61.300 -0.003 0.000 1.404 98 I CB -0.444 37.554 38.000 -0.003 0.000 1.071 98 I HN 0.404 nan 8.210 nan 0.000 0.419 99 Q N 0.237 120.035 119.800 -0.003 0.000 2.020 99 Q HA -0.192 4.148 4.340 -0.000 0.000 0.202 99 Q C 2.228 178.226 176.000 -0.002 0.000 0.982 99 Q CA 2.248 58.050 55.803 -0.003 0.000 0.838 99 Q CB -0.299 28.437 28.738 -0.003 0.000 0.899 99 Q HN 0.445 nan 8.270 nan 0.000 0.423 100 T N 1.366 115.918 114.554 -0.002 0.000 2.737 100 T HA -0.164 4.186 4.350 -0.000 0.000 0.269 100 T C 1.806 176.505 174.700 -0.002 0.000 1.040 100 T CA 1.153 63.251 62.100 -0.002 0.000 1.142 100 T CB -0.200 68.666 68.868 -0.002 0.000 0.861 100 T HN 0.232 nan 8.240 nan 0.000 0.456 101 I N 0.910 121.479 120.570 -0.002 0.000 2.233 101 I HA -0.129 4.041 4.170 -0.000 0.000 0.243 101 I C 2.379 178.494 176.117 -0.002 0.000 1.093 101 I CA 1.148 62.447 61.300 -0.002 0.000 1.380 101 I CB -0.420 37.579 38.000 -0.002 0.000 1.067 101 I HN 0.150 nan 8.210 nan 0.000 0.413 102 D N 0.933 121.332 120.400 -0.002 0.000 2.084 102 D HA -0.208 4.431 4.640 -0.000 0.000 0.194 102 D C 2.167 178.466 176.300 -0.002 0.000 0.990 102 D CA 1.184 55.182 54.000 -0.002 0.000 0.826 102 D CB -0.342 40.457 40.800 -0.002 0.000 0.971 102 D HN 0.193 nan 8.370 nan 0.000 0.453 103 R N 0.190 120.689 120.500 -0.002 0.000 2.355 103 R HA -0.086 4.254 4.340 -0.000 0.000 0.219 103 R C 1.223 177.522 176.300 -0.001 0.000 1.107 103 R CA 1.136 57.235 56.100 -0.002 0.000 1.021 103 R CB 0.095 30.394 30.300 -0.002 0.000 0.852 103 R HN 0.062 nan 8.270 nan 0.000 0.475 104 T N -0.546 114.007 114.554 -0.002 0.000 2.978 104 T HA 0.165 4.515 4.350 -0.000 0.000 0.248 104 T C 1.209 175.908 174.700 -0.001 0.000 1.018 104 T CA -0.097 62.002 62.100 -0.001 0.000 1.026 104 T CB 0.296 69.163 68.868 -0.002 0.000 1.032 104 T HN 0.122 nan 8.240 nan 0.000 0.485 105 L N 1.243 122.465 121.223 -0.001 0.000 2.622 105 L HA 0.233 4.572 4.340 -0.000 0.000 0.233 105 L C 0.349 177.218 176.870 -0.001 0.000 1.156 105 L CA 0.481 55.320 54.840 -0.001 0.000 0.866 105 L CB -0.292 41.766 42.059 -0.001 0.000 0.980 105 L HN 0.173 nan 8.230 nan 0.000 0.448 106 L N 1.129 122.351 121.223 -0.001 0.000 2.423 106 L HA 0.136 4.475 4.340 -0.000 0.000 0.249 106 L C -0.097 176.773 176.870 -0.001 0.000 1.276 106 L CA -0.033 54.807 54.840 -0.001 0.000 1.199 106 L CB -0.396 41.662 42.059 -0.001 0.000 1.407 106 L HN 0.206 nan 8.230 nan 0.000 0.410 107 S N -0.377 115.322 115.700 -0.001 0.000 2.305 107 S HA 0.402 4.872 4.470 -0.000 0.000 0.208 107 S C -0.107 174.493 174.600 -0.001 0.000 0.797 107 S CA -0.335 57.865 58.200 -0.001 0.000 1.007 107 S CB 0.661 63.860 63.200 -0.001 0.000 1.334 107 S HN 0.832 nan 8.310 nan 0.000 0.380 108 V N 0.334 120.247 119.914 -0.001 0.000 6.472 108 V HA -0.089 4.031 4.120 -0.000 0.000 0.324 108 V C 0.030 176.123 176.094 -0.001 0.000 0.493 108 V CA 1.256 63.555 62.300 -0.001 0.000 0.721 108 V CB -2.158 29.664 31.823 -0.001 0.000 0.485 108 V HN 1.134 nan 8.190 nan 0.000 0.753 109 D N 0.000 120.399 120.400 -0.001 0.000 6.856 109 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 109 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 109 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 109 D HN 0.000 nan 8.370 nan 0.000 0.683