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 3k6c_1_E DATA FIRST_RESID 4 DATA SEQUENCE DGYFEPTQEL SDETRDXHRA IISLREELEA VDLYNQRVNA CKDKELKAIL DATA SEQUENCE AHNRDEEKEH AAXLLEWIRR CDPAFDKELK DYLFTNKPIA H 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.328 176.300 0.047 0.000 2.045 4 D CA 0.000 54.020 54.000 0.034 0.000 0.868 4 D CB 0.000 40.852 40.800 0.087 0.000 0.688 5 G N -0.050 108.760 108.800 0.018 0.000 2.143 5 G HA2 -0.282 3.679 3.960 0.001 0.000 0.249 5 G HA3 -0.282 3.679 3.960 0.001 0.000 0.249 5 G C -0.580 174.368 174.900 0.081 0.000 0.981 5 G CA 0.245 45.476 45.100 0.219 0.000 0.665 5 G HN 0.354 nan 8.290 nan 0.000 0.528 6 Y N -0.225 119.999 120.300 -0.127 0.000 2.367 6 Y HA 0.619 5.169 4.550 0.000 0.000 0.342 6 Y C 1.068 176.840 175.900 -0.213 0.000 0.979 6 Y CA -0.918 57.072 58.100 -0.184 0.000 1.161 6 Y CB 0.711 39.041 38.460 -0.217 0.000 1.155 6 Y HN 0.054 nan 8.280 nan 0.000 0.503 7 F N -0.138 119.850 119.950 0.063 0.000 2.717 7 F HA 0.172 4.699 4.527 0.001 0.000 0.295 7 F C 0.744 176.563 175.800 0.031 0.000 1.117 7 F CA 0.180 58.203 58.000 0.038 0.000 1.361 7 F CB 0.626 39.637 39.000 0.019 0.000 1.112 7 F HN 0.300 nan 8.300 nan 0.000 0.594 8 E N 0.552 120.855 120.200 0.172 0.000 2.221 8 E HA 0.320 4.670 4.350 0.001 0.000 0.268 8 E C -2.434 174.169 176.600 0.005 0.000 0.933 8 E CA -2.443 54.003 56.400 0.078 0.000 0.809 8 E CB 0.795 30.540 29.700 0.075 0.000 1.190 8 E HN -0.179 nan 8.360 nan 0.000 0.406 9 P HA -0.053 nan 4.420 nan 0.000 0.262 9 P C 1.032 178.242 177.300 -0.150 0.000 1.182 9 P CA 0.360 63.402 63.100 -0.097 0.000 0.761 9 P CB 0.304 31.964 31.700 -0.068 0.000 0.795 10 T N -0.048 114.326 114.554 -0.301 0.000 2.778 10 T HA -0.308 4.042 4.350 0.001 0.000 0.269 10 T C 1.621 176.210 174.700 -0.184 0.000 1.050 10 T CA 1.394 63.261 62.100 -0.389 0.000 1.137 10 T CB -0.778 67.745 68.868 -0.575 0.000 0.860 10 T HN 0.458 nan 8.240 nan 0.000 0.468 11 Q N 0.860 120.579 119.800 -0.135 0.000 2.364 11 Q HA -0.111 4.229 4.340 0.001 0.000 0.209 11 Q C 1.771 177.741 176.000 -0.050 0.000 0.977 11 Q CA 1.305 57.061 55.803 -0.079 0.000 0.885 11 Q CB -0.082 28.617 28.738 -0.064 0.000 0.941 11 Q HN 0.736 nan 8.270 nan 0.000 0.464 12 E N -0.552 119.620 120.200 -0.047 0.000 2.472 12 E HA 0.146 4.496 4.350 0.001 0.000 0.196 12 E C -0.414 176.183 176.600 -0.004 0.000 1.033 12 E CA -0.229 56.159 56.400 -0.020 0.000 0.886 12 E CB 0.546 30.239 29.700 -0.012 0.000 0.944 12 E HN 0.268 nan 8.360 nan 0.000 0.492 13 L N 1.428 122.646 121.223 -0.008 0.000 2.325 13 L HA 0.254 4.594 4.340 0.001 0.000 0.279 13 L C 0.608 177.495 176.870 0.028 0.000 1.054 13 L CA -0.826 54.029 54.840 0.025 0.000 0.804 13 L CB 1.456 43.548 42.059 0.055 0.000 1.200 13 L HN -0.016 nan 8.230 nan 0.000 0.436 14 S N 0.026 115.752 115.700 0.043 0.000 2.600 14 S HA 0.066 4.536 4.470 0.001 0.000 0.265 14 S C 0.631 175.269 174.600 0.064 0.000 1.325 14 S CA -0.623 57.603 58.200 0.044 0.000 1.002 14 S CB 1.055 64.281 63.200 0.044 0.000 0.921 14 S HN 0.623 nan 8.310 nan 0.000 0.554 15 D N 1.337 121.773 120.400 0.059 0.000 2.116 15 D HA -0.183 4.458 4.640 0.001 0.000 0.193 15 D C 2.026 178.390 176.300 0.106 0.000 0.998 15 D CA 2.142 56.187 54.000 0.076 0.000 0.836 15 D CB -0.373 40.464 40.800 0.062 0.000 0.951 15 D HN 0.967 nan 8.370 nan 0.000 0.449 16 E N -0.164 120.097 120.200 0.102 0.000 2.208 16 E HA -0.083 4.267 4.350 0.001 0.000 0.193 16 E C 1.667 178.355 176.600 0.147 0.000 0.988 16 E CA 1.065 57.544 56.400 0.131 0.000 0.828 16 E CB -0.322 29.439 29.700 0.101 0.000 0.763 16 E HN 0.006 nan 8.360 nan 0.000 0.478 17 T N 0.945 115.573 114.554 0.124 0.000 2.788 17 T HA -0.075 4.276 4.350 0.001 0.000 0.268 17 T C 1.798 176.612 174.700 0.189 0.000 1.044 17 T CA 1.322 63.504 62.100 0.135 0.000 1.139 17 T CB -0.124 68.811 68.868 0.111 0.000 0.867 17 T HN 0.216 nan 8.240 nan 0.000 0.454 18 R N 0.770 121.389 120.500 0.198 0.000 2.115 18 R HA 0.027 4.368 4.340 0.001 0.000 0.226 18 R C 0.653 177.092 176.300 0.231 0.000 1.100 18 R CA 0.621 56.884 56.100 0.272 0.000 0.980 18 R CB -0.148 30.302 30.300 0.250 0.000 0.875 18 R HN 0.377 nan 8.270 nan 0.000 0.445 22 R N 1.007 121.346 120.500 -0.268 0.000 2.091 22 R HA -0.030 4.311 4.340 0.001 0.000 0.238 22 R C 2.296 178.417 176.300 -0.299 0.000 1.136 22 R CA 1.775 57.682 56.100 -0.320 0.000 0.959 22 R CB -0.331 29.865 30.300 -0.173 0.000 0.856 22 R HN 0.400 nan 8.270 nan 0.000 0.437 23 A N 0.947 123.629 122.820 -0.230 0.000 1.877 23 A HA -0.149 4.172 4.320 0.001 0.000 0.216 23 A C 2.160 179.668 177.584 -0.127 0.000 1.186 23 A CA 1.282 53.214 52.037 -0.176 0.000 0.620 23 A CB -0.469 18.537 19.000 0.010 0.000 0.822 23 A HN 0.194 nan 8.150 nan 0.000 0.443 24 I N -0.752 119.741 120.570 -0.127 0.000 2.163 24 I HA -0.209 3.962 4.170 0.001 0.000 0.240 24 I C 2.435 178.463 176.117 -0.149 0.000 1.081 24 I CA 1.436 62.663 61.300 -0.121 0.000 1.353 24 I CB -0.195 37.748 38.000 -0.095 0.000 1.054 24 I HN 0.401 nan 8.210 nan 0.000 0.407 25 I N 0.134 120.552 120.570 -0.253 0.000 2.226 25 I HA -0.305 3.866 4.170 0.001 0.000 0.245 25 I C 2.537 178.558 176.117 -0.159 0.000 1.100 25 I CA 1.399 62.562 61.300 -0.228 0.000 1.374 25 I CB 0.079 37.864 38.000 -0.358 0.000 1.057 25 I HN 0.167 nan 8.210 nan 0.000 0.413 26 S N 0.793 116.389 115.700 -0.174 0.000 2.382 26 S HA -0.191 4.280 4.470 0.001 0.000 0.228 26 S C 1.785 176.345 174.600 -0.066 0.000 1.027 26 S CA 1.449 59.580 58.200 -0.116 0.000 0.991 26 S CB -0.454 62.665 63.200 -0.136 0.000 0.823 26 S HN 0.440 nan 8.310 nan 0.000 0.469 27 L N 2.245 123.430 121.223 -0.064 0.000 2.046 27 L HA -0.025 4.315 4.340 0.001 0.000 0.208 27 L C 2.143 179.003 176.870 -0.018 0.000 1.077 27 L CA 1.695 56.520 54.840 -0.025 0.000 0.747 27 L CB -0.488 41.557 42.059 -0.022 0.000 0.896 27 L HN 0.104 nan 8.230 nan 0.000 0.432 28 R N -0.444 120.034 120.500 -0.036 0.000 2.096 28 R HA -0.149 4.191 4.340 0.001 0.000 0.235 28 R C 2.153 178.442 176.300 -0.018 0.000 1.127 28 R CA 1.636 57.721 56.100 -0.025 0.000 0.968 28 R CB -0.338 29.943 30.300 -0.031 0.000 0.861 28 R HN 0.524 nan 8.270 nan 0.000 0.440 29 E N 0.357 120.542 120.200 -0.025 0.000 2.072 29 E HA -0.146 4.204 4.350 0.001 0.000 0.191 29 E C 1.953 178.556 176.600 0.004 0.000 0.985 29 E CA 0.838 57.228 56.400 -0.016 0.000 0.801 29 E CB 0.152 29.838 29.700 -0.023 0.000 0.750 29 E HN 0.252 nan 8.360 nan 0.000 0.452 30 E N 0.630 120.842 120.200 0.020 0.000 2.077 30 E HA -0.172 4.178 4.350 0.001 0.000 0.193 30 E C 2.279 178.900 176.600 0.036 0.000 0.989 30 E CA 0.752 57.182 56.400 0.050 0.000 0.800 30 E CB -0.168 29.579 29.700 0.078 0.000 0.746 30 E HN 0.323 nan 8.360 nan 0.000 0.452 31 L N 0.826 122.062 121.223 0.022 0.000 2.046 31 L HA -0.178 4.162 4.340 0.001 0.000 0.208 31 L C 2.669 179.545 176.870 0.011 0.000 1.077 31 L CA 1.220 56.071 54.840 0.018 0.000 0.747 31 L CB -0.378 41.688 42.059 0.013 0.000 0.896 31 L HN 0.145 nan 8.230 nan 0.000 0.432 32 E N 0.307 120.506 120.200 -0.001 0.000 2.070 32 E HA -0.288 4.063 4.350 0.001 0.000 0.197 32 E C 2.209 178.790 176.600 -0.032 0.000 1.004 32 E CA 1.377 57.767 56.400 -0.017 0.000 0.805 32 E CB -0.031 29.653 29.700 -0.026 0.000 0.744 32 E HN 0.481 nan 8.360 nan 0.000 0.451 33 A N 0.330 123.136 122.820 -0.024 0.000 1.933 33 A HA -0.141 4.179 4.320 0.001 0.000 0.218 33 A C 2.380 180.003 177.584 0.065 0.000 1.175 33 A CA 1.389 53.397 52.037 -0.048 0.000 0.628 33 A CB -0.569 18.446 19.000 0.025 0.000 0.814 33 A HN 0.223 nan 8.150 nan 0.000 0.444 34 V N 0.578 120.544 119.914 0.088 0.000 2.295 34 V HA -0.260 3.860 4.120 0.001 0.000 0.246 34 V C 2.454 178.594 176.094 0.077 0.000 1.049 34 V CA 2.427 64.788 62.300 0.101 0.000 1.024 34 V CB -0.760 31.093 31.823 0.050 0.000 0.648 34 V HN 0.655 nan 8.190 nan 0.000 0.447 35 D N -0.018 120.401 120.400 0.032 0.000 2.097 35 D HA -0.147 4.493 4.640 0.001 0.000 0.195 35 D C 2.072 178.379 176.300 0.011 0.000 0.989 35 D CA 1.524 55.534 54.000 0.017 0.000 0.827 35 D CB -0.165 40.635 40.800 0.000 0.000 0.966 35 D HN 0.373 nan 8.370 nan 0.000 0.456 36 L N -0.770 120.435 121.223 -0.029 0.000 2.044 36 L HA -0.173 4.167 4.340 0.001 0.000 0.205 36 L C 2.487 179.339 176.870 -0.031 0.000 1.075 36 L CA 0.832 55.626 54.840 -0.077 0.000 0.747 36 L CB -0.581 41.369 42.059 -0.181 0.000 0.903 36 L HN 0.096 nan 8.230 nan 0.000 0.435 37 Y N 0.346 120.644 120.300 -0.003 0.000 2.207 37 Y HA -0.260 4.290 4.550 0.001 0.000 0.287 37 Y C 2.546 178.444 175.900 -0.003 0.000 1.156 37 Y CA 1.373 59.471 58.100 -0.003 0.000 1.182 37 Y CB -0.701 37.754 38.460 -0.008 0.000 0.979 37 Y HN 0.259 nan 8.280 nan 0.000 0.521 38 N N 0.048 118.840 118.700 0.154 0.000 2.058 38 N HA -0.187 4.553 4.740 0.001 0.000 0.191 38 N C 1.721 177.266 175.510 0.060 0.000 1.037 38 N CA 1.749 54.848 53.050 0.082 0.000 0.848 38 N CB -0.271 38.247 38.487 0.053 0.000 1.021 38 N HN 0.397 nan 8.380 nan 0.000 0.422 39 Q N -0.243 119.584 119.800 0.045 0.000 2.112 39 Q HA -0.127 4.214 4.340 0.001 0.000 0.206 39 Q C 2.164 178.186 176.000 0.037 0.000 0.987 39 Q CA 1.355 57.175 55.803 0.028 0.000 0.858 39 Q CB -0.098 28.647 28.738 0.011 0.000 0.905 39 Q HN 0.365 nan 8.270 nan 0.000 0.420 40 R N -0.201 120.333 120.500 0.057 0.000 2.075 40 R HA -0.085 4.255 4.340 0.001 0.000 0.232 40 R C 2.387 178.729 176.300 0.069 0.000 1.126 40 R CA 1.170 57.310 56.100 0.066 0.000 0.963 40 R CB -0.364 29.994 30.300 0.096 0.000 0.858 40 R HN 0.084 nan 8.270 nan 0.000 0.435 41 V N 2.092 122.054 119.914 0.080 0.000 2.282 41 V HA -0.319 3.801 4.120 0.001 0.000 0.249 41 V C 2.135 178.251 176.094 0.036 0.000 1.057 41 V CA 1.995 64.327 62.300 0.053 0.000 1.032 41 V CB -0.665 31.185 31.823 0.045 0.000 0.645 41 V HN 0.399 nan 8.190 nan 0.000 0.447 42 N N 0.211 118.931 118.700 0.033 0.000 2.272 42 N HA -0.129 4.612 4.740 0.001 0.000 0.185 42 N C 1.506 177.028 175.510 0.020 0.000 1.014 42 N CA 1.766 54.830 53.050 0.023 0.000 0.870 42 N CB -0.068 38.431 38.487 0.020 0.000 0.975 42 N HN 0.517 nan 8.380 nan 0.000 0.433 43 A N -0.876 121.958 122.820 0.023 0.000 2.197 43 A HA 0.171 4.491 4.320 0.001 0.000 0.210 43 A C 1.165 178.761 177.584 0.019 0.000 1.180 43 A CA -0.261 51.787 52.037 0.018 0.000 0.846 43 A CB -0.484 18.526 19.000 0.017 0.000 0.884 43 A HN 0.357 nan 8.150 nan 0.000 0.487 44 C N 1.065 120.380 119.300 0.025 0.000 2.679 44 C HA 0.252 4.712 4.460 0.001 0.000 0.417 44 C C 1.602 176.603 174.990 0.019 0.000 1.302 44 C CA 0.051 59.084 59.018 0.026 0.000 1.973 44 C CB 0.087 27.846 27.740 0.031 0.000 2.715 44 C HN 0.532 nan 8.230 nan 0.000 0.628 45 K N 1.992 122.402 120.400 0.016 0.000 2.287 45 K HA 0.112 4.433 4.320 0.001 0.000 0.199 45 K C 0.471 177.078 176.600 0.011 0.000 1.061 45 K CA 0.347 56.641 56.287 0.012 0.000 0.976 45 K CB -0.340 32.166 32.500 0.010 0.000 0.898 45 K HN 0.776 nan 8.250 nan 0.000 0.492 46 D N 1.896 122.304 120.400 0.013 0.000 2.264 46 D HA 0.058 4.698 4.640 0.001 0.000 0.250 46 D C 0.456 176.762 176.300 0.009 0.000 1.113 46 D CA 0.099 54.105 54.000 0.010 0.000 0.871 46 D CB 1.369 42.175 40.800 0.010 0.000 1.167 46 D HN -0.098 nan 8.370 nan 0.000 0.447 47 K N 2.576 122.980 120.400 0.006 0.000 2.057 47 K HA -0.172 4.148 4.320 0.001 0.000 0.207 47 K C 1.484 178.085 176.600 0.002 0.000 1.049 47 K CA 1.260 57.550 56.287 0.004 0.000 0.931 47 K CB 0.245 32.746 32.500 0.002 0.000 0.714 47 K HN 0.394 nan 8.250 nan 0.000 0.440 48 E N 0.985 121.185 120.200 -0.000 0.000 2.028 48 E HA -0.157 4.193 4.350 0.001 0.000 0.191 48 E C 1.805 178.403 176.600 -0.003 0.000 0.988 48 E CA 0.614 57.011 56.400 -0.005 0.000 0.799 48 E CB -0.294 29.402 29.700 -0.006 0.000 0.755 48 E HN 0.060 nan 8.360 nan 0.000 0.447 49 L N 1.443 122.670 121.223 0.005 0.000 2.012 49 L HA -0.213 4.127 4.340 0.001 0.000 0.210 49 L C 2.087 178.967 176.870 0.017 0.000 1.073 49 L CA 1.982 56.831 54.840 0.014 0.000 0.748 49 L CB -0.485 41.589 42.059 0.024 0.000 0.891 49 L HN 0.022 nan 8.230 nan 0.000 0.431 50 K N -0.792 119.617 120.400 0.016 0.000 2.034 50 K HA -0.269 4.051 4.320 0.001 0.000 0.214 50 K C 1.991 178.593 176.600 0.004 0.000 1.051 50 K CA 1.953 58.249 56.287 0.016 0.000 0.931 50 K CB -0.399 32.108 32.500 0.012 0.000 0.715 50 K HN 0.488 nan 8.250 nan 0.000 0.446 51 A N 1.041 123.860 122.820 -0.002 0.000 1.902 51 A HA -0.144 4.176 4.320 0.001 0.000 0.217 51 A C 2.111 179.691 177.584 -0.006 0.000 1.181 51 A CA 1.711 53.745 52.037 -0.004 0.000 0.623 51 A CB -0.642 18.353 19.000 -0.008 0.000 0.818 51 A HN 0.391 nan 8.150 nan 0.000 0.443 52 I N -0.160 120.399 120.570 -0.019 0.000 2.118 52 I HA -0.336 3.835 4.170 0.001 0.000 0.241 52 I C 2.439 178.516 176.117 -0.067 0.000 1.070 52 I CA 1.559 62.840 61.300 -0.031 0.000 1.327 52 I CB -0.538 37.448 38.000 -0.024 0.000 1.034 52 I HN 0.316 nan 8.210 nan 0.000 0.405 53 L N 0.551 121.735 121.223 -0.067 0.000 1.989 53 L HA -0.222 4.118 4.340 0.001 0.000 0.211 53 L C 2.904 179.586 176.870 -0.313 0.000 1.071 53 L CA 1.532 56.268 54.840 -0.174 0.000 0.749 53 L CB -0.913 41.191 42.059 0.074 0.000 0.890 53 L HN 0.262 nan 8.230 nan 0.000 0.431 54 A N -1.014 121.730 122.820 -0.126 0.000 1.933 54 A HA -0.275 4.045 4.320 0.001 0.000 0.218 54 A C 2.268 179.772 177.584 -0.134 0.000 1.175 54 A CA 1.699 53.671 52.037 -0.108 0.000 0.628 54 A CB -0.989 17.987 19.000 -0.040 0.000 0.814 54 A HN 0.550 nan 8.150 nan 0.000 0.444 55 H N 0.801 119.766 119.070 -0.176 0.000 2.257 55 H HA -0.201 4.356 4.556 0.001 0.000 0.292 55 H C 1.906 177.091 175.328 -0.238 0.000 1.075 55 H CA 2.406 58.353 56.048 -0.168 0.000 1.212 55 H CB -0.273 29.410 29.762 -0.131 0.000 1.354 55 H HN 0.436 nan 8.280 nan 0.000 0.497 56 N N 0.985 119.490 118.700 -0.324 0.000 2.060 56 N HA -0.191 4.550 4.740 0.001 0.000 0.195 56 N C 2.261 177.478 175.510 -0.487 0.000 1.028 56 N CA 1.210 53.994 53.050 -0.443 0.000 0.861 56 N CB -0.788 37.332 38.487 -0.611 0.000 1.029 56 N HN 0.412 nan 8.380 nan 0.000 0.428 57 R N 0.794 120.937 120.500 -0.595 0.000 2.113 57 R HA -0.177 4.163 4.340 0.001 0.000 0.244 57 R C 0.938 177.133 176.300 -0.174 0.000 1.142 57 R CA 1.966 57.934 56.100 -0.219 0.000 0.953 57 R CB -0.137 30.087 30.300 -0.126 0.000 0.860 57 R HN 0.194 nan 8.270 nan 0.000 0.438 58 D N -0.021 120.238 120.400 -0.234 0.000 2.144 58 D HA -0.118 4.522 4.640 0.001 0.000 0.200 58 D C 1.818 177.972 176.300 -0.243 0.000 0.978 58 D CA 1.036 54.917 54.000 -0.197 0.000 0.833 58 D CB -0.153 40.541 40.800 -0.178 0.000 0.961 58 D HN 0.402 nan 8.370 nan 0.000 0.470 59 E N 0.671 120.649 120.200 -0.369 0.000 2.106 59 E HA -0.139 4.211 4.350 0.001 0.000 0.192 59 E C 1.850 178.077 176.600 -0.620 0.000 0.984 59 E CA 0.658 56.792 56.400 -0.443 0.000 0.806 59 E CB 0.061 29.473 29.700 -0.481 0.000 0.750 59 E HN 0.363 nan 8.360 nan 0.000 0.458 60 E N 1.121 121.046 120.200 -0.458 0.000 2.153 60 E HA -0.175 4.175 4.350 0.001 0.000 0.194 60 E C 1.837 178.348 176.600 -0.149 0.000 0.988 60 E CA 0.821 57.029 56.400 -0.320 0.000 0.811 60 E CB -0.209 29.465 29.700 -0.042 0.000 0.746 60 E HN 0.223 nan 8.360 nan 0.000 0.466 61 K N 0.965 121.293 120.400 -0.119 0.000 2.152 61 K HA -0.194 4.127 4.320 0.001 0.000 0.206 61 K C 2.208 178.795 176.600 -0.022 0.000 1.048 61 K CA 1.454 57.713 56.287 -0.046 0.000 0.933 61 K CB -0.061 32.414 32.500 -0.042 0.000 0.721 61 K HN 0.204 nan 8.250 nan 0.000 0.447 62 E N 0.544 120.704 120.200 -0.067 0.000 2.047 62 E HA -0.203 4.147 4.350 0.001 0.000 0.191 62 E C 1.688 178.362 176.600 0.123 0.000 0.987 62 E CA 1.187 57.597 56.400 0.017 0.000 0.799 62 E CB -0.044 29.658 29.700 0.004 0.000 0.752 62 E HN 0.534 nan 8.360 nan 0.000 0.449 63 H N -0.237 118.836 119.070 0.005 0.000 2.352 63 H HA -0.122 4.434 4.556 0.001 0.000 0.299 63 H C 2.146 177.481 175.328 0.012 0.000 1.097 63 H CA 0.737 56.788 56.048 0.005 0.000 1.311 63 H CB -0.011 29.751 29.762 -0.001 0.000 1.377 63 H HN 0.328 nan 8.280 nan 0.000 0.504 64 A N 1.647 124.549 122.820 0.135 0.000 1.933 64 A HA 0.032 4.353 4.320 0.001 0.000 0.218 64 A C 1.770 179.410 177.584 0.094 0.000 1.175 64 A CA 0.813 52.904 52.037 0.089 0.000 0.628 64 A CB -0.625 18.413 19.000 0.063 0.000 0.814 64 A HN 0.418 nan 8.150 nan 0.000 0.444 68 L N 1.369 122.683 121.223 0.152 0.000 2.156 68 L HA -0.025 4.315 4.340 0.001 0.000 0.208 68 L C 2.192 179.195 176.870 0.222 0.000 1.095 68 L CA 2.074 57.018 54.840 0.173 0.000 0.770 68 L CB -0.093 42.080 42.059 0.189 0.000 0.914 68 L HN 0.329 nan 8.230 nan 0.000 0.439 69 E N -0.769 119.554 120.200 0.205 0.000 2.110 69 E HA -0.316 4.035 4.350 0.001 0.000 0.193 69 E C 1.903 178.612 176.600 0.182 0.000 0.988 69 E CA 1.875 58.386 56.400 0.185 0.000 0.804 69 E CB -0.655 29.140 29.700 0.160 0.000 0.745 69 E HN 0.603 nan 8.360 nan 0.000 0.458 70 W N 0.460 121.785 121.300 0.042 0.000 2.355 70 W HA -0.081 4.579 4.660 0.000 0.000 0.309 70 W C 1.899 178.424 176.519 0.009 0.000 1.206 70 W CA 1.912 59.269 57.345 0.020 0.000 1.284 70 W CB -0.299 29.162 29.460 0.001 0.000 1.145 70 W HN 0.085 nan 8.180 nan 0.000 0.502 71 I N 1.133 121.812 120.570 0.182 0.000 2.163 71 I HA -0.376 3.794 4.170 0.001 0.000 0.243 71 I C 2.666 178.725 176.117 -0.096 0.000 1.085 71 I CA 2.221 63.485 61.300 -0.060 0.000 1.347 71 I CB -0.725 37.175 38.000 -0.166 0.000 1.044 71 I HN 0.060 nan 8.210 nan 0.000 0.408 72 R N 1.379 121.947 120.500 0.113 0.000 2.120 72 R HA -0.106 4.234 4.340 0.001 0.000 0.234 72 R C 2.012 178.338 176.300 0.044 0.000 1.123 72 R CA 1.243 57.497 56.100 0.255 0.000 0.975 72 R CB -0.486 30.010 30.300 0.326 0.000 0.866 72 R HN 0.267 nan 8.270 nan 0.000 0.446 73 R N 0.540 120.992 120.500 -0.080 0.000 2.307 73 R HA 0.026 4.367 4.340 0.001 0.000 0.199 73 R C 0.848 177.020 176.300 -0.214 0.000 1.000 73 R CA 1.006 57.025 56.100 -0.134 0.000 1.023 73 R CB 0.247 30.452 30.300 -0.157 0.000 0.908 73 R HN 0.562 nan 8.270 nan 0.000 0.473 74 C N -1.832 117.299 119.300 -0.281 0.000 3.245 74 C HA 0.338 4.798 4.460 0.001 0.000 0.254 74 C C -0.417 174.473 174.990 -0.167 0.000 1.931 74 C CA -0.932 57.923 59.018 -0.273 0.000 1.726 74 C CB -0.170 27.291 27.740 -0.465 0.000 3.348 74 C HN 0.056 nan 8.230 nan 0.000 0.458 75 D N 1.132 121.485 120.400 -0.078 0.000 2.472 75 D HA 0.328 4.969 4.640 0.001 0.000 0.248 75 D C -1.987 174.352 176.300 0.064 0.000 1.271 75 D CA -1.239 52.762 54.000 0.001 0.000 0.888 75 D CB 1.597 42.402 40.800 0.008 0.000 1.337 75 D HN -0.003 nan 8.370 nan 0.000 0.526 76 P HA -0.091 nan 4.420 nan 0.000 0.218 76 P C 1.100 178.432 177.300 0.053 0.000 1.146 76 P CA 1.118 64.238 63.100 0.033 0.000 0.813 76 P CB 0.364 32.072 31.700 0.012 0.000 0.778 77 A N -1.807 121.057 122.820 0.073 0.000 1.970 77 A HA -0.117 4.203 4.320 0.001 0.000 0.216 77 A C 1.958 179.618 177.584 0.125 0.000 1.170 77 A CA 0.825 52.910 52.037 0.081 0.000 0.645 77 A CB -1.568 17.478 19.000 0.077 0.000 0.816 77 A HN 0.132 nan 8.150 nan 0.000 0.447 78 F N 0.683 120.633 119.950 0.001 0.000 2.259 78 F HA -0.043 4.485 4.527 0.000 0.000 0.298 78 F C 1.794 177.602 175.800 0.014 0.000 1.088 78 F CA 1.364 59.367 58.000 0.007 0.000 1.358 78 F CB -0.036 38.964 39.000 -0.000 0.000 1.040 78 F HN 0.256 nan 8.300 nan 0.000 0.505 79 D N 0.427 120.868 120.400 0.069 0.000 2.075 79 D HA -0.204 4.436 4.640 0.001 0.000 0.196 79 D C 2.255 178.524 176.300 -0.052 0.000 0.985 79 D CA 1.400 55.393 54.000 -0.011 0.000 0.834 79 D CB -0.280 40.538 40.800 0.029 0.000 0.987 79 D HN 0.167 nan 8.370 nan 0.000 0.452 80 K N 0.064 120.453 120.400 -0.018 0.000 2.097 80 K HA -0.228 4.092 4.320 0.001 0.000 0.214 80 K C 1.854 178.434 176.600 -0.033 0.000 1.052 80 K CA 1.723 57.998 56.287 -0.020 0.000 0.932 80 K CB 0.104 32.603 32.500 -0.002 0.000 0.716 80 K HN 0.076 nan 8.250 nan 0.000 0.455 81 E N 0.289 120.460 120.200 -0.048 0.000 2.158 81 E HA -0.093 4.257 4.350 0.001 0.000 0.191 81 E C 2.067 178.638 176.600 -0.050 0.000 0.982 81 E CA 0.643 57.037 56.400 -0.010 0.000 0.823 81 E CB -0.055 29.619 29.700 -0.044 0.000 0.766 81 E HN 0.379 nan 8.360 nan 0.000 0.468 82 L N 0.823 121.908 121.223 -0.230 0.000 2.027 82 L HA -0.146 4.194 4.340 0.001 0.000 0.206 82 L C 2.357 179.178 176.870 -0.082 0.000 1.074 82 L CA 1.147 55.847 54.840 -0.233 0.000 0.745 82 L CB -0.261 41.595 42.059 -0.338 0.000 0.898 82 L HN 0.071 nan 8.230 nan 0.000 0.433 83 K N -0.271 120.096 120.400 -0.054 0.000 2.103 83 K HA -0.191 4.129 4.320 0.001 0.000 0.207 83 K C 1.576 178.152 176.600 -0.040 0.000 1.048 83 K CA 1.353 57.631 56.287 -0.016 0.000 0.930 83 K CB -0.193 32.298 32.500 -0.015 0.000 0.716 83 K HN 0.326 nan 8.250 nan 0.000 0.444 84 D N -0.364 119.983 120.400 -0.089 0.000 2.149 84 D HA -0.093 4.547 4.640 0.001 0.000 0.201 84 D C 1.659 177.767 176.300 -0.320 0.000 0.972 84 D CA 1.295 55.154 54.000 -0.236 0.000 0.835 84 D CB 0.041 40.617 40.800 -0.374 0.000 0.966 84 D HN 0.248 nan 8.370 nan 0.000 0.476 85 Y N 0.162 120.405 120.300 -0.095 0.000 2.522 85 Y HA 0.245 4.795 4.550 0.001 0.000 0.277 85 Y C 1.172 176.981 175.900 -0.152 0.000 1.104 85 Y CA -0.191 57.844 58.100 -0.108 0.000 1.260 85 Y CB 0.359 38.746 38.460 -0.121 0.000 1.151 85 Y HN -0.204 nan 8.280 nan 0.000 0.539 86 L N 1.088 122.269 121.223 -0.070 0.000 2.456 86 L HA 0.011 4.351 4.340 0.001 0.000 0.272 86 L C -0.488 176.222 176.870 -0.267 0.000 1.189 86 L CA -0.194 54.420 54.840 -0.376 0.000 0.846 86 L CB -0.070 41.634 42.059 -0.592 0.000 1.111 86 L HN 0.280 nan 8.230 nan 0.000 0.475 87 F N 0.586 120.549 119.950 0.021 0.000 2.667 87 F HA -0.212 4.316 4.527 0.001 0.000 0.250 87 F C 0.473 176.275 175.800 0.004 0.000 1.029 87 F CA 0.713 58.719 58.000 0.011 0.000 0.944 87 F CB -2.335 36.667 39.000 0.004 0.000 0.994 87 F HN 0.600 nan 8.300 nan 0.000 0.842 88 T N -3.316 111.296 114.554 0.096 0.000 2.864 88 T HA 0.551 4.901 4.350 0.001 0.000 0.299 88 T C 0.627 175.354 174.700 0.045 0.000 1.166 88 T CA -0.879 61.254 62.100 0.056 0.000 1.007 88 T CB 2.354 71.229 68.868 0.012 0.000 1.219 88 T HN 0.099 nan 8.240 nan 0.000 0.506 89 N N -0.107 118.610 118.700 0.029 0.000 2.387 89 N HA 0.043 4.784 4.740 0.001 0.000 0.176 89 N C 0.628 176.150 175.510 0.019 0.000 1.022 89 N CA 0.092 53.157 53.050 0.024 0.000 0.883 89 N CB 0.067 38.565 38.487 0.017 0.000 1.019 89 N HN 0.657 nan 8.380 nan 0.000 0.435 90 K N 2.969 123.375 120.400 0.009 0.000 2.524 90 K HA 0.035 4.356 4.320 0.001 0.000 0.279 90 K C -2.377 174.243 176.600 0.035 0.000 0.993 90 K CA -0.944 55.347 56.287 0.007 0.000 1.030 90 K CB 0.329 32.818 32.500 -0.019 0.000 0.891 90 K HN -0.136 nan 8.250 nan 0.000 0.488 91 P HA -0.005 nan 4.420 nan 0.000 0.260 91 P C 0.385 177.742 177.300 0.095 0.000 1.207 91 P CA 0.190 63.328 63.100 0.064 0.000 0.780 91 P CB 0.240 31.984 31.700 0.073 0.000 0.789 92 I N 1.497 122.134 120.570 0.110 0.000 2.236 92 I HA -0.256 3.914 4.170 0.001 0.000 0.249 92 I C 1.215 177.432 176.117 0.167 0.000 1.102 92 I CA 1.544 62.949 61.300 0.175 0.000 1.365 92 I CB -0.340 37.713 38.000 0.087 0.000 1.051 92 I HN 0.344 nan 8.210 nan 0.000 0.420 93 A N -1.456 121.429 122.820 0.109 0.000 2.532 93 A HA 0.761 5.082 4.320 0.001 0.000 0.290 93 A C -0.661 177.016 177.584 0.156 0.000 1.143 93 A CA -0.362 51.739 52.037 0.107 0.000 0.728 93 A CB 1.831 20.859 19.000 0.047 0.000 1.317 93 A HN 0.267 nan 8.150 nan 0.000 0.414 94 H N 0.000 119.084 119.070 0.023 0.000 2.539 94 H HA 0.000 4.556 4.556 0.001 0.000 0.296 94 H CA 0.000 56.057 56.048 0.015 0.000 1.023 94 H CB 0.000 29.771 29.762 0.016 0.000 1.292 94 H HN 0.000 nan 8.280 nan 0.000 0.496