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_J DATA FIRST_RESID 4 DATA SEQUENCE DGYFEPTQEL SDETRDXHRA IISLREELEA VDLYNQRVNA CKDKELKAIL DATA SEQUENCE AHNRDEEKEH AAXLLEWIRR CDPAFDKELK DYLFTNKPIA 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 0.000 176.348 176.300 0.079 0.000 2.045 4 D CA 0.000 54.076 54.000 0.127 0.000 0.868 4 D CB 0.000 40.831 40.800 0.053 0.000 0.688 5 G N -1.436 107.421 108.800 0.095 0.000 2.189 5 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.267 5 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.267 5 G C -0.556 174.377 174.900 0.055 0.000 0.975 5 G CA 0.657 45.866 45.100 0.181 0.000 0.644 5 G HN 0.439 nan 8.290 nan 0.000 0.537 6 Y N -0.176 120.130 120.300 0.009 0.000 2.425 6 Y HA 0.604 5.154 4.550 -0.000 0.000 0.347 6 Y C 1.051 176.938 175.900 -0.021 0.000 0.976 6 Y CA -1.018 57.027 58.100 -0.092 0.000 1.190 6 Y CB 0.540 38.917 38.460 -0.139 0.000 1.136 6 Y HN 0.022 nan 8.280 nan 0.000 0.517 7 F N 0.158 120.136 119.950 0.046 0.000 2.664 7 F HA 0.106 4.633 4.527 -0.000 0.000 0.296 7 F C 0.800 176.613 175.800 0.021 0.000 1.125 7 F CA 0.457 58.473 58.000 0.026 0.000 1.444 7 F CB 0.413 39.417 39.000 0.006 0.000 1.114 7 F HN 0.334 nan 8.300 nan 0.000 0.576 8 E N 0.118 120.421 120.200 0.172 0.000 2.227 8 E HA 0.318 4.668 4.350 -0.000 0.000 0.268 8 E C -2.445 174.156 176.600 0.002 0.000 0.907 8 E CA -2.514 53.931 56.400 0.075 0.000 0.786 8 E CB 0.821 30.563 29.700 0.070 0.000 1.191 8 E HN -0.165 nan 8.360 nan 0.000 0.411 9 P HA -0.054 nan 4.420 nan 0.000 0.264 9 P C 1.048 178.257 177.300 -0.152 0.000 1.193 9 P CA 0.363 63.406 63.100 -0.095 0.000 0.763 9 P CB 0.364 32.023 31.700 -0.068 0.000 0.810 10 T N -0.169 114.202 114.554 -0.305 0.000 2.778 10 T HA -0.264 4.086 4.350 -0.000 0.000 0.269 10 T C 1.463 176.040 174.700 -0.205 0.000 1.050 10 T CA 1.176 63.016 62.100 -0.433 0.000 1.137 10 T CB -0.692 67.785 68.868 -0.651 0.000 0.860 10 T HN 0.507 nan 8.240 nan 0.000 0.468 11 Q N 1.281 120.992 119.800 -0.148 0.000 2.437 11 Q HA -0.015 4.325 4.340 -0.000 0.000 0.210 11 Q C 1.263 177.232 176.000 -0.052 0.000 0.972 11 Q CA 1.155 56.907 55.803 -0.086 0.000 0.903 11 Q CB -0.373 28.322 28.738 -0.072 0.000 0.967 11 Q HN 0.708 nan 8.270 nan 0.000 0.486 12 E N 0.508 120.679 120.200 -0.049 0.000 2.474 12 E HA 0.254 4.604 4.350 -0.000 0.000 0.195 12 E C -0.238 176.358 176.600 -0.006 0.000 1.039 12 E CA -0.168 56.219 56.400 -0.021 0.000 0.881 12 E CB 0.411 30.102 29.700 -0.015 0.000 0.970 12 E HN 0.283 nan 8.360 nan 0.000 0.486 13 L N 0.618 121.836 121.223 -0.008 0.000 2.330 13 L HA 0.325 4.665 4.340 -0.000 0.000 0.271 13 L C 0.468 177.356 176.870 0.030 0.000 1.013 13 L CA -1.048 53.806 54.840 0.023 0.000 0.816 13 L CB 1.709 43.797 42.059 0.048 0.000 1.287 13 L HN -0.093 nan 8.230 nan 0.000 0.435 14 S N -0.941 114.786 115.700 0.046 0.000 2.600 14 S HA 0.096 4.566 4.470 -0.000 0.000 0.265 14 S C 0.543 175.186 174.600 0.071 0.000 1.325 14 S CA -0.577 57.653 58.200 0.050 0.000 1.002 14 S CB 0.899 64.130 63.200 0.051 0.000 0.921 14 S HN 0.642 nan 8.310 nan 0.000 0.554 15 D N 0.827 121.267 120.400 0.066 0.000 2.158 15 D HA -0.161 4.479 4.640 -0.000 0.000 0.197 15 D C 1.728 178.097 176.300 0.115 0.000 0.995 15 D CA 1.812 55.861 54.000 0.082 0.000 0.846 15 D CB -0.331 40.510 40.800 0.067 0.000 0.941 15 D HN 0.904 nan 8.370 nan 0.000 0.456 16 E N 0.046 120.312 120.200 0.111 0.000 2.051 16 E HA -0.144 4.206 4.350 -0.000 0.000 0.192 16 E C 1.739 178.433 176.600 0.157 0.000 0.991 16 E CA 1.555 58.037 56.400 0.137 0.000 0.799 16 E CB 0.065 29.824 29.700 0.098 0.000 0.748 16 E HN 0.059 nan 8.360 nan 0.000 0.449 17 T N 0.424 115.056 114.554 0.129 0.000 2.821 17 T HA -0.078 4.272 4.350 -0.000 0.000 0.267 17 T C 1.806 176.622 174.700 0.194 0.000 1.046 17 T CA 1.252 63.436 62.100 0.139 0.000 1.139 17 T CB -0.148 68.784 68.868 0.108 0.000 0.871 17 T HN 0.185 nan 8.240 nan 0.000 0.454 18 R N 0.800 121.422 120.500 0.202 0.000 2.090 18 R HA 0.041 4.381 4.340 -0.000 0.000 0.228 18 R C 0.754 177.183 176.300 0.216 0.000 1.110 18 R CA 0.588 56.853 56.100 0.276 0.000 0.973 18 R CB -0.138 30.317 30.300 0.258 0.000 0.869 18 R HN 0.361 nan 8.270 nan 0.000 0.440 22 R N 0.909 121.245 120.500 -0.273 0.000 2.103 22 R HA -0.074 4.266 4.340 -0.000 0.000 0.242 22 R C 2.220 178.339 176.300 -0.302 0.000 1.142 22 R CA 1.925 57.826 56.100 -0.332 0.000 0.960 22 R CB -0.276 29.906 30.300 -0.198 0.000 0.858 22 R HN 0.414 nan 8.270 nan 0.000 0.439 23 A N 0.728 123.410 122.820 -0.230 0.000 1.854 23 A HA -0.101 4.219 4.320 -0.000 0.000 0.214 23 A C 2.136 179.670 177.584 -0.084 0.000 1.192 23 A CA 1.077 53.019 52.037 -0.157 0.000 0.611 23 A CB -0.423 18.576 19.000 -0.003 0.000 0.832 23 A HN 0.170 nan 8.150 nan 0.000 0.442 24 I N -0.463 120.065 120.570 -0.070 0.000 2.127 24 I HA -0.257 3.913 4.170 -0.000 0.000 0.241 24 I C 2.425 178.467 176.117 -0.124 0.000 1.075 24 I CA 1.591 62.844 61.300 -0.078 0.000 1.334 24 I CB -0.229 37.733 38.000 -0.064 0.000 1.040 24 I HN 0.398 nan 8.210 nan 0.000 0.405 25 I N 0.070 120.503 120.570 -0.228 0.000 2.264 25 I HA -0.337 3.833 4.170 -0.000 0.000 0.248 25 I C 2.557 178.580 176.117 -0.157 0.000 1.111 25 I CA 1.447 62.612 61.300 -0.225 0.000 1.382 25 I CB 0.047 37.810 38.000 -0.395 0.000 1.060 25 I HN 0.188 nan 8.210 nan 0.000 0.418 26 S N 0.602 116.203 115.700 -0.165 0.000 2.368 26 S HA -0.190 4.280 4.470 -0.000 0.000 0.225 26 S C 1.778 176.346 174.600 -0.054 0.000 1.030 26 S CA 1.515 59.651 58.200 -0.107 0.000 0.999 26 S CB -0.425 62.702 63.200 -0.121 0.000 0.844 26 S HN 0.434 nan 8.310 nan 0.000 0.459 27 L N 2.155 123.352 121.223 -0.043 0.000 2.046 27 L HA -0.015 4.325 4.340 -0.000 0.000 0.208 27 L C 2.160 179.024 176.870 -0.010 0.000 1.077 27 L CA 1.688 56.526 54.840 -0.004 0.000 0.747 27 L CB -0.493 41.575 42.059 0.015 0.000 0.896 27 L HN 0.099 nan 8.230 nan 0.000 0.432 28 R N -0.401 120.079 120.500 -0.033 0.000 2.105 28 R HA -0.190 4.150 4.340 -0.000 0.000 0.239 28 R C 2.166 178.453 176.300 -0.023 0.000 1.135 28 R CA 1.880 57.963 56.100 -0.029 0.000 0.967 28 R CB -0.329 29.948 30.300 -0.039 0.000 0.861 28 R HN 0.540 nan 8.270 nan 0.000 0.442 29 E N -0.041 120.142 120.200 -0.028 0.000 2.112 29 E HA -0.109 4.241 4.350 -0.000 0.000 0.190 29 E C 1.907 178.506 176.600 -0.002 0.000 0.979 29 E CA 0.539 56.926 56.400 -0.022 0.000 0.814 29 E CB 0.211 29.894 29.700 -0.029 0.000 0.762 29 E HN 0.236 nan 8.360 nan 0.000 0.460 30 E N 0.710 120.920 120.200 0.017 0.000 2.077 30 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 30 E C 2.242 178.860 176.600 0.030 0.000 0.989 30 E CA 0.801 57.230 56.400 0.047 0.000 0.800 30 E CB -0.147 29.603 29.700 0.083 0.000 0.746 30 E HN 0.321 nan 8.360 nan 0.000 0.452 31 L N 0.724 121.957 121.223 0.017 0.000 2.017 31 L HA -0.173 4.166 4.340 -0.000 0.000 0.208 31 L C 2.687 179.557 176.870 0.001 0.000 1.073 31 L CA 1.279 56.125 54.840 0.010 0.000 0.745 31 L CB -0.409 41.653 42.059 0.006 0.000 0.894 31 L HN 0.141 nan 8.230 nan 0.000 0.432 32 E N 0.348 120.542 120.200 -0.011 0.000 2.085 32 E HA -0.276 4.074 4.350 -0.000 0.000 0.194 32 E C 2.193 178.766 176.600 -0.044 0.000 0.994 32 E CA 1.299 57.683 56.400 -0.027 0.000 0.801 32 E CB -0.008 29.672 29.700 -0.033 0.000 0.743 32 E HN 0.474 nan 8.360 nan 0.000 0.453 33 A N 0.348 123.143 122.820 -0.041 0.000 1.933 33 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 33 A C 2.367 179.964 177.584 0.021 0.000 1.175 33 A CA 1.349 53.340 52.037 -0.077 0.000 0.628 33 A CB -0.568 18.420 19.000 -0.019 0.000 0.814 33 A HN 0.217 nan 8.150 nan 0.000 0.444 34 V N 0.680 120.632 119.914 0.063 0.000 2.233 34 V HA -0.282 3.838 4.120 -0.000 0.000 0.247 34 V C 2.475 178.610 176.094 0.067 0.000 1.050 34 V CA 2.457 64.809 62.300 0.087 0.000 1.010 34 V CB -0.817 31.029 31.823 0.039 0.000 0.637 34 V HN 0.666 nan 8.190 nan 0.000 0.444 35 D N -0.081 120.333 120.400 0.023 0.000 2.133 35 D HA -0.177 4.463 4.640 -0.000 0.000 0.195 35 D C 2.023 178.323 176.300 -0.001 0.000 0.997 35 D CA 1.623 55.627 54.000 0.008 0.000 0.840 35 D CB -0.186 40.610 40.800 -0.007 0.000 0.947 35 D HN 0.403 nan 8.370 nan 0.000 0.452 36 L N -0.938 120.259 121.223 -0.043 0.000 2.095 36 L HA -0.144 4.196 4.340 -0.000 0.000 0.204 36 L C 2.385 179.223 176.870 -0.055 0.000 1.080 36 L CA 0.629 55.414 54.840 -0.091 0.000 0.759 36 L CB -0.440 41.507 42.059 -0.187 0.000 0.914 36 L HN 0.078 nan 8.230 nan 0.000 0.439 37 Y N 0.386 120.680 120.300 -0.009 0.000 2.224 37 Y HA -0.236 4.314 4.550 -0.000 0.000 0.289 37 Y C 2.418 178.313 175.900 -0.007 0.000 1.146 37 Y CA 1.319 59.414 58.100 -0.008 0.000 1.182 37 Y CB -0.794 37.657 38.460 -0.015 0.000 0.983 37 Y HN 0.238 nan 8.280 nan 0.000 0.524 38 N N -0.283 118.506 118.700 0.149 0.000 2.061 38 N HA -0.228 4.512 4.740 -0.000 0.000 0.193 38 N C 1.753 177.297 175.510 0.056 0.000 1.030 38 N CA 1.864 54.961 53.050 0.078 0.000 0.856 38 N CB -0.140 38.377 38.487 0.049 0.000 1.023 38 N HN 0.434 nan 8.380 nan 0.000 0.424 39 Q N -0.183 119.643 119.800 0.042 0.000 2.046 39 Q HA -0.068 4.272 4.340 -0.000 0.000 0.200 39 Q C 2.057 178.078 176.000 0.035 0.000 0.975 39 Q CA 1.112 56.930 55.803 0.026 0.000 0.836 39 Q CB -0.055 28.688 28.738 0.008 0.000 0.896 39 Q HN 0.328 nan 8.270 nan 0.000 0.428 40 R N -0.022 120.509 120.500 0.052 0.000 2.115 40 R HA -0.087 4.253 4.340 -0.000 0.000 0.230 40 R C 2.293 178.635 176.300 0.070 0.000 1.111 40 R CA 0.927 57.065 56.100 0.063 0.000 0.976 40 R CB -0.233 30.122 30.300 0.092 0.000 0.870 40 R HN 0.075 nan 8.270 nan 0.000 0.445 41 V N 1.646 121.608 119.914 0.079 0.000 2.295 41 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 41 V C 2.151 178.266 176.094 0.035 0.000 1.049 41 V CA 1.857 64.190 62.300 0.055 0.000 1.024 41 V CB -0.596 31.257 31.823 0.050 0.000 0.648 41 V HN 0.398 nan 8.190 nan 0.000 0.447 42 N N 0.763 119.482 118.700 0.031 0.000 2.069 42 N HA -0.150 4.590 4.740 -0.000 0.000 0.191 42 N C 1.627 177.148 175.510 0.019 0.000 1.031 42 N CA 2.057 55.120 53.050 0.021 0.000 0.852 42 N CB -0.178 38.321 38.487 0.019 0.000 1.018 42 N HN 0.458 nan 8.380 nan 0.000 0.423 43 A N -0.382 122.451 122.820 0.021 0.000 2.178 43 A HA 0.126 4.446 4.320 -0.000 0.000 0.211 43 A C 1.250 178.846 177.584 0.019 0.000 1.157 43 A CA -0.142 51.905 52.037 0.017 0.000 0.780 43 A CB -0.634 18.376 19.000 0.015 0.000 0.828 43 A HN 0.430 nan 8.150 nan 0.000 0.476 44 C N 0.999 120.314 119.300 0.025 0.000 2.662 44 C HA 0.293 4.753 4.460 -0.000 0.000 0.420 44 C C 1.633 176.634 174.990 0.018 0.000 1.314 44 C CA -0.257 58.776 59.018 0.025 0.000 1.963 44 C CB 0.080 27.840 27.740 0.032 0.000 2.686 44 C HN 0.552 nan 8.230 nan 0.000 0.609 45 K N 2.360 122.770 120.400 0.016 0.000 2.161 45 K HA 0.085 4.404 4.320 -0.000 0.000 0.205 45 K C 0.643 177.250 176.600 0.011 0.000 1.035 45 K CA 0.468 56.762 56.287 0.012 0.000 0.970 45 K CB -0.724 31.782 32.500 0.010 0.000 0.866 45 K HN 0.772 nan 8.250 nan 0.000 0.461 46 D N 2.427 122.834 120.400 0.012 0.000 2.434 46 D HA -0.032 4.608 4.640 -0.000 0.000 0.252 46 D C 0.509 176.814 176.300 0.008 0.000 1.185 46 D CA 0.250 54.256 54.000 0.009 0.000 0.886 46 D CB 0.945 41.751 40.800 0.010 0.000 1.148 46 D HN 0.051 nan 8.370 nan 0.000 0.483 47 K N 3.145 123.548 120.400 0.004 0.000 2.057 47 K HA -0.189 4.130 4.320 -0.000 0.000 0.207 47 K C 1.656 178.256 176.600 -0.000 0.000 1.049 47 K CA 1.166 57.454 56.287 0.002 0.000 0.931 47 K CB 0.146 32.645 32.500 -0.000 0.000 0.714 47 K HN 0.398 nan 8.250 nan 0.000 0.440 48 E N 1.181 121.380 120.200 -0.002 0.000 2.051 48 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 48 E C 1.865 178.463 176.600 -0.002 0.000 0.991 48 E CA 0.792 57.188 56.400 -0.006 0.000 0.799 48 E CB -0.228 29.468 29.700 -0.007 0.000 0.748 48 E HN 0.075 nan 8.360 nan 0.000 0.449 49 L N 1.374 122.601 121.223 0.007 0.000 2.012 49 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 49 L C 2.054 178.935 176.870 0.017 0.000 1.073 49 L CA 1.935 56.785 54.840 0.017 0.000 0.748 49 L CB -0.373 41.702 42.059 0.027 0.000 0.891 49 L HN -0.008 nan 8.230 nan 0.000 0.431 50 K N -0.989 119.419 120.400 0.015 0.000 2.063 50 K HA -0.210 4.110 4.320 -0.000 0.000 0.208 50 K C 1.989 178.589 176.600 0.000 0.000 1.048 50 K CA 1.430 57.725 56.287 0.014 0.000 0.928 50 K CB -0.247 32.261 32.500 0.012 0.000 0.713 50 K HN 0.482 nan 8.250 nan 0.000 0.442 51 A N 1.238 124.055 122.820 -0.004 0.000 1.877 51 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 51 A C 2.059 179.638 177.584 -0.008 0.000 1.186 51 A CA 1.562 53.593 52.037 -0.009 0.000 0.620 51 A CB -0.573 18.416 19.000 -0.018 0.000 0.822 51 A HN 0.333 nan 8.150 nan 0.000 0.443 52 I N -0.413 120.149 120.570 -0.014 0.000 2.286 52 I HA -0.248 3.922 4.170 -0.000 0.000 0.248 52 I C 2.298 178.375 176.117 -0.066 0.000 1.115 52 I CA 0.994 62.288 61.300 -0.009 0.000 1.392 52 I CB -0.329 37.670 38.000 -0.002 0.000 1.065 52 I HN 0.282 nan 8.210 nan 0.000 0.418 53 L N 0.442 121.616 121.223 -0.083 0.000 2.056 53 L HA -0.142 4.198 4.340 -0.000 0.000 0.207 53 L C 2.850 179.532 176.870 -0.314 0.000 1.078 53 L CA 1.219 55.937 54.840 -0.204 0.000 0.749 53 L CB -0.685 41.391 42.059 0.028 0.000 0.901 53 L HN 0.216 nan 8.230 nan 0.000 0.433 54 A N -0.373 122.370 122.820 -0.130 0.000 1.898 54 A HA -0.285 4.035 4.320 -0.000 0.000 0.216 54 A C 2.140 179.650 177.584 -0.124 0.000 1.181 54 A CA 1.884 53.861 52.037 -0.100 0.000 0.620 54 A CB -0.834 18.147 19.000 -0.031 0.000 0.819 54 A HN 0.560 nan 8.150 nan 0.000 0.442 55 H N 0.246 119.211 119.070 -0.175 0.000 2.389 55 H HA -0.071 4.485 4.556 -0.000 0.000 0.299 55 H C 1.828 177.029 175.328 -0.211 0.000 1.081 55 H CA 2.002 57.957 56.048 -0.155 0.000 1.345 55 H CB -0.095 29.600 29.762 -0.112 0.000 1.393 55 H HN 0.412 nan 8.280 nan 0.000 0.520 56 N N 0.378 118.807 118.700 -0.451 0.000 2.135 56 N HA -0.122 4.618 4.740 -0.000 0.000 0.186 56 N C 2.005 177.207 175.510 -0.515 0.000 1.027 56 N CA 1.151 53.863 53.050 -0.563 0.000 0.849 56 N CB -0.424 37.615 38.487 -0.747 0.000 1.002 56 N HN 0.379 nan 8.380 nan 0.000 0.425 57 R N 0.851 121.009 120.500 -0.569 0.000 2.091 57 R HA -0.132 4.208 4.340 -0.000 0.000 0.238 57 R C 0.676 176.882 176.300 -0.157 0.000 1.136 57 R CA 1.633 57.617 56.100 -0.193 0.000 0.959 57 R CB -0.023 30.217 30.300 -0.100 0.000 0.856 57 R HN 0.152 nan 8.270 nan 0.000 0.437 58 D N 0.044 120.322 120.400 -0.203 0.000 2.120 58 D HA -0.112 4.528 4.640 -0.000 0.000 0.202 58 D C 1.703 177.870 176.300 -0.221 0.000 0.972 58 D CA 0.946 54.850 54.000 -0.159 0.000 0.837 58 D CB -0.212 40.517 40.800 -0.119 0.000 0.989 58 D HN 0.332 nan 8.370 nan 0.000 0.469 59 E N 0.495 120.495 120.200 -0.335 0.000 2.130 59 E HA -0.191 4.159 4.350 -0.000 0.000 0.196 59 E C 1.739 177.983 176.600 -0.594 0.000 0.998 59 E CA 0.947 57.099 56.400 -0.412 0.000 0.806 59 E CB 0.194 29.618 29.700 -0.460 0.000 0.738 59 E HN 0.211 nan 8.360 nan 0.000 0.459 60 E N 0.446 120.383 120.200 -0.439 0.000 2.204 60 E HA -0.183 4.167 4.350 -0.000 0.000 0.195 60 E C 1.799 178.269 176.600 -0.217 0.000 0.990 60 E CA 0.850 57.030 56.400 -0.368 0.000 0.821 60 E CB -0.110 29.561 29.700 -0.048 0.000 0.750 60 E HN 0.268 nan 8.360 nan 0.000 0.477 61 K N 0.927 121.234 120.400 -0.156 0.000 2.063 61 K HA -0.199 4.121 4.320 -0.000 0.000 0.208 61 K C 2.198 178.773 176.600 -0.040 0.000 1.048 61 K CA 1.473 57.717 56.287 -0.071 0.000 0.928 61 K CB -0.104 32.364 32.500 -0.054 0.000 0.713 61 K HN 0.146 nan 8.250 nan 0.000 0.442 62 E N 0.557 120.709 120.200 -0.081 0.000 2.058 62 E HA -0.242 4.108 4.350 -0.000 0.000 0.194 62 E C 1.752 178.434 176.600 0.137 0.000 0.997 62 E CA 1.533 57.942 56.400 0.014 0.000 0.801 62 E CB -0.027 29.675 29.700 0.004 0.000 0.746 62 E HN 0.517 nan 8.360 nan 0.000 0.450 63 H N -0.254 118.822 119.070 0.010 0.000 2.265 63 H HA -0.162 4.394 4.556 -0.000 0.000 0.295 63 H C 2.225 177.567 175.328 0.024 0.000 1.084 63 H CA 0.710 56.766 56.048 0.012 0.000 1.261 63 H CB -0.203 29.560 29.762 0.002 0.000 1.360 63 H HN 0.336 nan 8.280 nan 0.000 0.487 64 A N 1.929 124.837 122.820 0.147 0.000 1.903 64 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 64 A C 1.842 179.489 177.584 0.105 0.000 1.191 64 A CA 1.213 53.309 52.037 0.097 0.000 0.638 64 A CB -0.995 18.042 19.000 0.060 0.000 0.823 64 A HN 0.476 nan 8.150 nan 0.000 0.451 68 L N 1.019 122.362 121.223 0.200 0.000 2.313 68 L HA -0.018 4.321 4.340 -0.000 0.000 0.214 68 L C 2.153 179.169 176.870 0.243 0.000 1.119 68 L CA 1.259 56.239 54.840 0.233 0.000 0.809 68 L CB 0.234 42.419 42.059 0.209 0.000 0.933 68 L HN 0.292 nan 8.230 nan 0.000 0.449 69 E N -0.651 119.677 120.200 0.214 0.000 2.072 69 E HA -0.284 4.066 4.350 -0.000 0.000 0.190 69 E C 1.870 178.577 176.600 0.178 0.000 0.982 69 E CA 1.457 57.960 56.400 0.171 0.000 0.803 69 E CB -0.521 29.266 29.700 0.145 0.000 0.755 69 E HN 0.520 nan 8.360 nan 0.000 0.453 70 W N 0.672 122.012 121.300 0.068 0.000 2.342 70 W HA -0.107 4.553 4.660 -0.000 0.000 0.297 70 W C 1.738 178.297 176.519 0.066 0.000 1.213 70 W CA 1.916 59.294 57.345 0.054 0.000 1.251 70 W CB -0.150 29.331 29.460 0.035 0.000 1.136 70 W HN 0.093 nan 8.180 nan 0.000 0.526 71 I N 0.908 121.641 120.570 0.272 0.000 2.202 71 I HA -0.329 3.841 4.170 -0.000 0.000 0.242 71 I C 2.641 178.769 176.117 0.018 0.000 1.091 71 I CA 2.066 63.444 61.300 0.130 0.000 1.368 71 I CB -0.685 37.447 38.000 0.221 0.000 1.058 71 I HN 0.028 nan 8.210 nan 0.000 0.410 72 R N 1.298 121.881 120.500 0.137 0.000 2.075 72 R HA -0.102 4.238 4.340 -0.000 0.000 0.232 72 R C 2.231 178.510 176.300 -0.035 0.000 1.126 72 R CA 1.132 57.303 56.100 0.117 0.000 0.963 72 R CB -0.699 29.666 30.300 0.107 0.000 0.858 72 R HN 0.156 nan 8.270 nan 0.000 0.435 73 R N 0.408 120.843 120.500 -0.109 0.000 2.211 73 R HA -0.125 4.215 4.340 -0.000 0.000 0.240 73 R C 1.198 177.343 176.300 -0.258 0.000 1.144 73 R CA 1.520 57.516 56.100 -0.173 0.000 0.992 73 R CB -0.286 29.900 30.300 -0.191 0.000 0.869 73 R HN 0.646 nan 8.270 nan 0.000 0.462 74 C N -2.143 116.934 119.300 -0.370 0.000 3.115 74 C HA 0.338 4.798 4.460 -0.000 0.000 0.277 74 C C -0.398 174.482 174.990 -0.183 0.000 1.460 74 C CA -1.023 57.804 59.018 -0.319 0.000 1.789 74 C CB -0.118 27.329 27.740 -0.488 0.000 2.674 74 C HN 0.009 nan 8.230 nan 0.000 0.582 75 D N 1.365 121.708 120.400 -0.094 0.000 2.389 75 D HA 0.382 5.022 4.640 -0.000 0.000 0.256 75 D C -2.146 174.186 176.300 0.053 0.000 1.239 75 D CA -1.444 52.560 54.000 0.007 0.000 0.925 75 D CB 2.109 42.953 40.800 0.074 0.000 1.145 75 D HN 0.005 nan 8.370 nan 0.000 0.542 76 P HA 0.050 nan 4.420 nan 0.000 0.222 76 P C 1.040 178.370 177.300 0.051 0.000 1.153 76 P CA 0.573 63.687 63.100 0.024 0.000 0.798 76 P CB 0.397 32.100 31.700 0.005 0.000 0.796 77 A N -1.721 121.146 122.820 0.077 0.000 2.067 77 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 77 A C 1.889 179.581 177.584 0.180 0.000 1.158 77 A CA 1.124 53.222 52.037 0.101 0.000 0.661 77 A CB -1.462 17.592 19.000 0.089 0.000 0.801 77 A HN 0.130 nan 8.150 nan 0.000 0.452 78 F N 0.389 120.342 119.950 0.005 0.000 2.437 78 F HA 0.087 4.614 4.527 -0.000 0.000 0.288 78 F C 1.700 177.513 175.800 0.022 0.000 1.085 78 F CA 0.806 58.815 58.000 0.016 0.000 1.430 78 F CB -0.219 38.787 39.000 0.011 0.000 1.120 78 F HN 0.356 nan 8.300 nan 0.000 0.556 79 D N 0.615 121.021 120.400 0.011 0.000 2.182 79 D HA -0.267 4.373 4.640 -0.000 0.000 0.201 79 D C 2.100 178.342 176.300 -0.098 0.000 0.986 79 D CA 1.884 55.839 54.000 -0.074 0.000 0.847 79 D CB -0.250 40.542 40.800 -0.014 0.000 0.942 79 D HN 0.477 nan 8.370 nan 0.000 0.467 80 K N 0.103 120.470 120.400 -0.055 0.000 2.025 80 K HA -0.150 4.170 4.320 -0.000 0.000 0.207 80 K C 1.938 178.499 176.600 -0.065 0.000 1.049 80 K CA 1.156 57.416 56.287 -0.045 0.000 0.933 80 K CB -0.220 32.274 32.500 -0.009 0.000 0.714 80 K HN -0.053 nan 8.250 nan 0.000 0.438 81 E N 1.468 121.620 120.200 -0.080 0.000 2.058 81 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 81 E C 2.235 178.789 176.600 -0.077 0.000 0.997 81 E CA 1.348 57.726 56.400 -0.036 0.000 0.801 81 E CB -0.411 29.265 29.700 -0.040 0.000 0.746 81 E HN 0.406 nan 8.360 nan 0.000 0.450 82 L N 0.785 121.817 121.223 -0.317 0.000 2.042 82 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 82 L C 2.472 179.301 176.870 -0.068 0.000 1.076 82 L CA 1.357 56.061 54.840 -0.227 0.000 0.749 82 L CB -0.506 41.361 42.059 -0.321 0.000 0.893 82 L HN 0.083 nan 8.230 nan 0.000 0.432 83 K N 0.028 120.385 120.400 -0.072 0.000 2.074 83 K HA -0.205 4.115 4.320 -0.000 0.000 0.209 83 K C 1.709 178.274 176.600 -0.059 0.000 1.048 83 K CA 1.748 58.013 56.287 -0.037 0.000 0.926 83 K CB -0.280 32.194 32.500 -0.044 0.000 0.713 83 K HN 0.364 nan 8.250 nan 0.000 0.444 84 D N -0.317 120.016 120.400 -0.113 0.000 2.103 84 D HA -0.122 4.517 4.640 -0.000 0.000 0.199 84 D C 1.891 177.986 176.300 -0.342 0.000 0.978 84 D CA 1.459 55.291 54.000 -0.280 0.000 0.829 84 D CB -0.192 40.321 40.800 -0.478 0.000 0.981 84 D HN 0.259 nan 8.370 nan 0.000 0.464 85 Y N -0.077 120.190 120.300 -0.056 0.000 2.389 85 Y HA 0.149 4.699 4.550 -0.000 0.000 0.292 85 Y C 0.900 176.754 175.900 -0.077 0.000 1.117 85 Y CA -0.408 57.656 58.100 -0.061 0.000 1.195 85 Y CB 0.028 38.445 38.460 -0.072 0.000 1.076 85 Y HN -0.098 nan 8.280 nan 0.000 0.548 86 L N 0.421 121.670 121.223 0.044 0.000 2.416 86 L HA 0.108 4.447 4.340 -0.000 0.000 0.272 86 L C -0.362 176.520 176.870 0.020 0.000 1.161 86 L CA -0.305 54.470 54.840 -0.108 0.000 0.845 86 L CB -0.747 41.250 42.059 -0.104 0.000 1.119 86 L HN 0.396 nan 8.230 nan 0.000 0.464 87 F N 0.624 120.582 119.950 0.012 0.000 3.074 87 F HA -0.254 4.273 4.527 -0.000 0.000 0.289 87 F C 0.813 176.612 175.800 -0.001 0.000 0.863 87 F CA 0.870 58.872 58.000 0.004 0.000 1.121 87 F CB -2.558 36.440 39.000 -0.004 0.000 1.169 87 F HN 0.593 nan 8.300 nan 0.000 0.570 88 T N -3.684 110.922 114.554 0.086 0.000 2.937 88 T HA 0.577 4.927 4.350 -0.000 0.000 0.283 88 T C 0.927 175.651 174.700 0.039 0.000 1.012 88 T CA -0.497 61.635 62.100 0.053 0.000 0.997 88 T CB 2.114 70.995 68.868 0.021 0.000 1.136 88 T HN 0.069 nan 8.240 nan 0.000 0.551 89 N N -0.506 118.211 118.700 0.028 0.000 2.348 89 N HA 0.111 4.851 4.740 -0.000 0.000 0.183 89 N C -0.110 175.412 175.510 0.019 0.000 1.094 89 N CA -0.026 53.038 53.050 0.022 0.000 0.885 89 N CB 0.219 38.718 38.487 0.019 0.000 1.065 89 N HN 0.590 nan 8.380 nan 0.000 0.472 90 K N 2.148 122.557 120.400 0.016 0.000 2.485 90 K HA 0.111 4.431 4.320 -0.000 0.000 0.277 90 K C -2.327 174.295 176.600 0.036 0.000 0.990 90 K CA -0.949 55.347 56.287 0.016 0.000 0.994 90 K CB -0.188 32.310 32.500 -0.003 0.000 0.906 90 K HN -0.034 nan 8.250 nan 0.000 0.488 91 P HA -0.055 nan 4.420 nan 0.000 0.262 91 P C 0.592 177.941 177.300 0.081 0.000 1.199 91 P CA -0.028 63.098 63.100 0.043 0.000 0.763 91 P CB 0.274 31.993 31.700 0.032 0.000 0.790 92 I N 2.072 122.696 120.570 0.091 0.000 2.194 92 I HA -0.240 3.930 4.170 -0.000 0.000 0.246 92 I C 1.383 177.565 176.117 0.109 0.000 1.093 92 I CA 1.341 62.723 61.300 0.137 0.000 1.355 92 I CB -2.050 35.970 38.000 0.033 0.000 1.046 92 I HN 0.522 nan 8.210 nan 0.000 0.413 93 A N 0.000 122.852 122.820 0.053 0.000 2.254 93 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 93 A CA 0.000 52.058 52.037 0.036 0.000 0.836 93 A CB 0.000 19.028 19.000 0.046 0.000 0.831 93 A HN 0.000 nan 8.150 nan 0.000 0.486