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_C 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 0.000 176.335 176.300 0.058 0.000 2.045 4 D CA 0.000 54.038 54.000 0.064 0.000 0.868 4 D CB 0.000 40.877 40.800 0.128 0.000 0.688 5 G N -0.296 108.552 108.800 0.080 0.000 2.195 5 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.246 5 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.246 5 G C -0.373 174.556 174.900 0.049 0.000 0.984 5 G CA 0.108 45.311 45.100 0.171 0.000 0.633 5 G HN 0.314 nan 8.290 nan 0.000 0.525 6 Y N 0.078 120.385 120.300 0.011 0.000 2.404 6 Y HA 0.612 5.161 4.550 -0.001 0.000 0.344 6 Y C 1.050 176.961 175.900 0.019 0.000 0.995 6 Y CA -0.726 57.328 58.100 -0.078 0.000 1.201 6 Y CB 0.594 38.969 38.460 -0.141 0.000 1.151 6 Y HN 0.027 nan 8.280 nan 0.000 0.517 7 F N 0.159 120.146 119.950 0.062 0.000 2.714 7 F HA 0.144 4.671 4.527 -0.000 0.000 0.294 7 F C 0.653 176.471 175.800 0.029 0.000 1.120 7 F CA 0.402 58.423 58.000 0.035 0.000 1.398 7 F CB 0.489 39.497 39.000 0.015 0.000 1.120 7 F HN 0.333 nan 8.300 nan 0.000 0.589 8 E N 0.233 120.544 120.200 0.185 0.000 2.238 8 E HA 0.324 4.674 4.350 -0.001 0.000 0.267 8 E C -2.465 174.139 176.600 0.008 0.000 0.887 8 E CA -2.514 53.937 56.400 0.084 0.000 0.769 8 E CB 1.065 30.814 29.700 0.083 0.000 1.187 8 E HN -0.178 nan 8.360 nan 0.000 0.416 9 P HA -0.063 nan 4.420 nan 0.000 0.264 9 P C 1.117 178.319 177.300 -0.163 0.000 1.183 9 P CA 0.377 63.419 63.100 -0.097 0.000 0.763 9 P CB 0.383 32.042 31.700 -0.068 0.000 0.807 10 T N -0.111 114.250 114.554 -0.322 0.000 2.759 10 T HA -0.272 4.078 4.350 -0.001 0.000 0.269 10 T C 1.418 175.995 174.700 -0.204 0.000 1.042 10 T CA 1.328 63.172 62.100 -0.426 0.000 1.140 10 T CB -0.825 67.689 68.868 -0.591 0.000 0.864 10 T HN 0.418 nan 8.240 nan 0.000 0.455 11 Q N 0.800 120.513 119.800 -0.145 0.000 2.368 11 Q HA -0.061 4.278 4.340 -0.001 0.000 0.210 11 Q C 1.815 177.781 176.000 -0.057 0.000 0.982 11 Q CA 1.231 56.983 55.803 -0.085 0.000 0.884 11 Q CB -0.176 28.522 28.738 -0.067 0.000 0.933 11 Q HN 0.732 nan 8.270 nan 0.000 0.460 12 E N 0.000 120.166 120.200 -0.057 0.000 2.463 12 E HA 0.138 4.487 4.350 -0.001 0.000 0.193 12 E C -0.367 176.224 176.600 -0.014 0.000 1.041 12 E CA -0.090 56.293 56.400 -0.028 0.000 0.879 12 E CB 0.465 30.153 29.700 -0.019 0.000 0.997 12 E HN 0.212 nan 8.360 nan 0.000 0.478 13 L N 1.168 122.378 121.223 -0.023 0.000 2.346 13 L HA 0.299 4.638 4.340 -0.001 0.000 0.276 13 L C 0.449 177.329 176.870 0.017 0.000 1.006 13 L CA -0.965 53.881 54.840 0.009 0.000 0.817 13 L CB 1.814 43.887 42.059 0.024 0.000 1.272 13 L HN -0.014 nan 8.230 nan 0.000 0.421 14 S N -0.269 115.452 115.700 0.035 0.000 2.584 14 S HA 0.043 4.513 4.470 -0.001 0.000 0.270 14 S C 0.608 175.244 174.600 0.060 0.000 1.346 14 S CA -0.614 57.611 58.200 0.040 0.000 1.018 14 S CB 0.926 64.152 63.200 0.043 0.000 0.899 14 S HN 0.616 nan 8.310 nan 0.000 0.542 15 D N 0.785 121.219 120.400 0.057 0.000 2.190 15 D HA -0.166 4.474 4.640 -0.001 0.000 0.200 15 D C 1.725 178.088 176.300 0.105 0.000 0.992 15 D CA 1.782 55.826 54.000 0.073 0.000 0.854 15 D CB -0.242 40.595 40.800 0.061 0.000 0.936 15 D HN 0.921 nan 8.370 nan 0.000 0.462 16 E N -0.089 120.174 120.200 0.104 0.000 2.158 16 E HA -0.090 4.259 4.350 -0.001 0.000 0.191 16 E C 1.472 178.164 176.600 0.152 0.000 0.982 16 E CA 0.917 57.397 56.400 0.134 0.000 0.823 16 E CB 0.167 29.928 29.700 0.102 0.000 0.766 16 E HN 0.037 nan 8.360 nan 0.000 0.468 17 T N 0.640 115.270 114.554 0.128 0.000 2.857 17 T HA -0.006 4.343 4.350 -0.001 0.000 0.266 17 T C 1.770 176.586 174.700 0.194 0.000 1.048 17 T CA 0.898 63.081 62.100 0.138 0.000 1.139 17 T CB -0.060 68.871 68.868 0.105 0.000 0.874 17 T HN 0.186 nan 8.240 nan 0.000 0.455 18 R N 0.956 121.577 120.500 0.201 0.000 2.115 18 R HA 0.049 4.388 4.340 -0.001 0.000 0.226 18 R C 0.605 177.039 176.300 0.224 0.000 1.100 18 R CA 0.575 56.843 56.100 0.280 0.000 0.980 18 R CB -0.149 30.299 30.300 0.247 0.000 0.875 18 R HN 0.358 nan 8.270 nan 0.000 0.445 22 R N 0.895 121.236 120.500 -0.265 0.000 2.105 22 R HA 0.005 4.344 4.340 -0.001 0.000 0.239 22 R C 2.220 178.335 176.300 -0.308 0.000 1.135 22 R CA 1.628 57.534 56.100 -0.325 0.000 0.967 22 R CB -0.218 29.970 30.300 -0.186 0.000 0.861 22 R HN 0.391 nan 8.270 nan 0.000 0.442 23 A N 1.023 123.694 122.820 -0.249 0.000 1.841 23 A HA -0.122 4.198 4.320 -0.001 0.000 0.214 23 A C 2.141 179.656 177.584 -0.114 0.000 1.195 23 A CA 1.146 53.074 52.037 -0.181 0.000 0.611 23 A CB -0.488 18.502 19.000 -0.017 0.000 0.835 23 A HN 0.165 nan 8.150 nan 0.000 0.443 24 I N -0.433 120.074 120.570 -0.105 0.000 2.163 24 I HA -0.258 3.912 4.170 -0.001 0.000 0.243 24 I C 2.457 178.485 176.117 -0.148 0.000 1.085 24 I CA 1.702 62.936 61.300 -0.110 0.000 1.347 24 I CB -0.223 37.720 38.000 -0.095 0.000 1.044 24 I HN 0.444 nan 8.210 nan 0.000 0.408 25 I N -0.039 120.377 120.570 -0.258 0.000 2.315 25 I HA -0.267 3.902 4.170 -0.001 0.000 0.248 25 I C 2.548 178.568 176.117 -0.163 0.000 1.117 25 I CA 1.263 62.422 61.300 -0.236 0.000 1.404 25 I CB 0.064 37.840 38.000 -0.373 0.000 1.071 25 I HN 0.142 nan 8.210 nan 0.000 0.419 26 S N 0.926 116.522 115.700 -0.174 0.000 2.383 26 S HA -0.203 4.267 4.470 -0.001 0.000 0.229 26 S C 1.775 176.342 174.600 -0.056 0.000 1.030 26 S CA 1.653 59.789 58.200 -0.108 0.000 1.002 26 S CB -0.442 62.684 63.200 -0.123 0.000 0.829 26 S HN 0.459 nan 8.310 nan 0.000 0.467 27 L N 1.942 123.133 121.223 -0.054 0.000 2.072 27 L HA 0.067 4.406 4.340 -0.001 0.000 0.205 27 L C 2.108 178.969 176.870 -0.014 0.000 1.079 27 L CA 1.615 56.447 54.840 -0.014 0.000 0.752 27 L CB -0.528 41.527 42.059 -0.007 0.000 0.906 27 L HN 0.075 nan 8.230 nan 0.000 0.436 28 R N -0.311 120.166 120.500 -0.037 0.000 2.096 28 R HA -0.161 4.178 4.340 -0.001 0.000 0.235 28 R C 2.140 178.428 176.300 -0.020 0.000 1.127 28 R CA 1.780 57.862 56.100 -0.029 0.000 0.968 28 R CB -0.302 29.974 30.300 -0.040 0.000 0.861 28 R HN 0.521 nan 8.270 nan 0.000 0.440 29 E N 0.045 120.230 120.200 -0.025 0.000 2.107 29 E HA -0.176 4.174 4.350 -0.001 0.000 0.191 29 E C 1.784 178.387 176.600 0.005 0.000 0.982 29 E CA 0.853 57.243 56.400 -0.016 0.000 0.809 29 E CB 0.137 29.824 29.700 -0.022 0.000 0.756 29 E HN 0.221 nan 8.360 nan 0.000 0.459 30 E N 0.595 120.809 120.200 0.023 0.000 2.107 30 E HA -0.100 4.250 4.350 -0.001 0.000 0.191 30 E C 1.862 178.485 176.600 0.038 0.000 0.982 30 E CA 0.625 57.056 56.400 0.052 0.000 0.809 30 E CB 0.050 29.802 29.700 0.087 0.000 0.756 30 E HN 0.156 nan 8.360 nan 0.000 0.459 31 L N 0.470 121.708 121.223 0.024 0.000 2.046 31 L HA -0.174 4.166 4.340 -0.001 0.000 0.208 31 L C 2.566 179.442 176.870 0.010 0.000 1.077 31 L CA 1.417 56.268 54.840 0.019 0.000 0.747 31 L CB -0.431 41.636 42.059 0.013 0.000 0.896 31 L HN 0.229 nan 8.230 nan 0.000 0.432 32 E N 0.281 120.479 120.200 -0.004 0.000 2.085 32 E HA -0.280 4.069 4.350 -0.001 0.000 0.194 32 E C 2.231 178.810 176.600 -0.035 0.000 0.994 32 E CA 1.310 57.698 56.400 -0.021 0.000 0.801 32 E CB -0.004 29.679 29.700 -0.029 0.000 0.743 32 E HN 0.490 nan 8.360 nan 0.000 0.453 33 A N 0.472 123.276 122.820 -0.025 0.000 1.883 33 A HA -0.172 4.148 4.320 -0.001 0.000 0.217 33 A C 2.428 180.046 177.584 0.057 0.000 1.186 33 A CA 1.590 53.602 52.037 -0.042 0.000 0.624 33 A CB -0.799 18.232 19.000 0.050 0.000 0.822 33 A HN 0.207 nan 8.150 nan 0.000 0.444 34 V N 0.717 120.684 119.914 0.090 0.000 2.252 34 V HA -0.294 3.826 4.120 -0.001 0.000 0.249 34 V C 2.486 178.628 176.094 0.081 0.000 1.056 34 V CA 2.525 64.888 62.300 0.106 0.000 1.022 34 V CB -0.828 31.029 31.823 0.056 0.000 0.641 34 V HN 0.670 nan 8.190 nan 0.000 0.445 35 D N -0.021 120.398 120.400 0.032 0.000 2.104 35 D HA -0.157 4.483 4.640 -0.001 0.000 0.194 35 D C 2.079 178.382 176.300 0.005 0.000 0.994 35 D CA 1.585 55.594 54.000 0.016 0.000 0.830 35 D CB -0.222 40.578 40.800 -0.001 0.000 0.959 35 D HN 0.390 nan 8.370 nan 0.000 0.452 36 L N -0.649 120.549 121.223 -0.043 0.000 2.046 36 L HA -0.197 4.142 4.340 -0.001 0.000 0.208 36 L C 2.531 179.359 176.870 -0.070 0.000 1.077 36 L CA 0.887 55.668 54.840 -0.098 0.000 0.747 36 L CB -0.538 41.401 42.059 -0.199 0.000 0.896 36 L HN 0.104 nan 8.230 nan 0.000 0.432 37 Y N 0.025 120.323 120.300 -0.003 0.000 2.224 37 Y HA -0.238 4.311 4.550 -0.001 0.000 0.289 37 Y C 2.571 178.470 175.900 -0.002 0.000 1.146 37 Y CA 1.311 59.409 58.100 -0.002 0.000 1.182 37 Y CB -0.691 37.765 38.460 -0.007 0.000 0.983 37 Y HN 0.243 nan 8.280 nan 0.000 0.524 38 N N 0.120 118.907 118.700 0.146 0.000 2.104 38 N HA -0.181 4.559 4.740 -0.001 0.000 0.190 38 N C 1.616 177.162 175.510 0.059 0.000 1.024 38 N CA 1.670 54.770 53.050 0.083 0.000 0.853 38 N CB -0.145 38.374 38.487 0.053 0.000 1.008 38 N HN 0.454 nan 8.380 nan 0.000 0.424 39 Q N -0.431 119.395 119.800 0.044 0.000 2.083 39 Q HA 0.010 4.349 4.340 -0.001 0.000 0.198 39 Q C 2.118 178.139 176.000 0.034 0.000 0.969 39 Q CA 0.937 56.756 55.803 0.027 0.000 0.838 39 Q CB -0.052 28.691 28.738 0.009 0.000 0.900 39 Q HN 0.311 nan 8.270 nan 0.000 0.436 40 R N 0.093 120.622 120.500 0.049 0.000 2.120 40 R HA -0.104 4.236 4.340 -0.001 0.000 0.234 40 R C 2.303 178.643 176.300 0.067 0.000 1.123 40 R CA 1.036 57.172 56.100 0.059 0.000 0.975 40 R CB -0.302 30.047 30.300 0.082 0.000 0.866 40 R HN 0.077 nan 8.270 nan 0.000 0.446 41 V N 1.662 121.623 119.914 0.079 0.000 2.237 41 V HA -0.300 3.819 4.120 -0.001 0.000 0.245 41 V C 2.144 178.261 176.094 0.037 0.000 1.046 41 V CA 1.995 64.330 62.300 0.058 0.000 1.007 41 V CB -0.656 31.200 31.823 0.054 0.000 0.638 41 V HN 0.396 nan 8.190 nan 0.000 0.445 42 N N 0.606 119.326 118.700 0.033 0.000 2.091 42 N HA -0.200 4.540 4.740 -0.001 0.000 0.193 42 N C 1.529 177.051 175.510 0.020 0.000 1.021 42 N CA 2.196 55.260 53.050 0.023 0.000 0.862 42 N CB -0.204 38.295 38.487 0.021 0.000 1.018 42 N HN 0.500 nan 8.380 nan 0.000 0.429 43 A N -0.670 122.164 122.820 0.023 0.000 2.169 43 A HA 0.155 4.475 4.320 -0.001 0.000 0.210 43 A C 1.307 178.903 177.584 0.019 0.000 1.168 43 A CA -0.151 51.897 52.037 0.018 0.000 0.813 43 A CB -0.600 18.409 19.000 0.015 0.000 0.861 43 A HN 0.417 nan 8.150 nan 0.000 0.481 44 C N 0.663 119.978 119.300 0.025 0.000 2.702 44 C HA 0.224 4.684 4.460 -0.001 0.000 0.411 44 C C 1.664 176.665 174.990 0.018 0.000 1.286 44 C CA 0.109 59.142 59.018 0.025 0.000 1.979 44 C CB 0.141 27.899 27.740 0.031 0.000 2.728 44 C HN 0.559 nan 8.230 nan 0.000 0.652 45 K N 1.653 122.062 120.400 0.015 0.000 2.273 45 K HA 0.111 4.430 4.320 -0.001 0.000 0.206 45 K C 0.513 177.120 176.600 0.010 0.000 1.072 45 K CA 0.253 56.547 56.287 0.012 0.000 0.953 45 K CB -0.716 31.790 32.500 0.009 0.000 1.043 45 K HN 0.782 nan 8.250 nan 0.000 0.477 46 D N 2.478 122.884 120.400 0.011 0.000 2.401 46 D HA -0.048 4.591 4.640 -0.001 0.000 0.254 46 D C 0.639 176.944 176.300 0.008 0.000 1.192 46 D CA 0.231 54.236 54.000 0.009 0.000 0.885 46 D CB 0.991 41.796 40.800 0.009 0.000 1.147 46 D HN -0.178 nan 8.370 nan 0.000 0.478 47 K N 3.201 123.604 120.400 0.005 0.000 2.211 47 K HA -0.114 4.206 4.320 -0.001 0.000 0.203 47 K C 1.515 178.115 176.600 0.001 0.000 1.050 47 K CA 0.862 57.151 56.287 0.004 0.000 0.945 47 K CB 0.187 32.688 32.500 0.002 0.000 0.732 47 K HN 0.501 nan 8.250 nan 0.000 0.451 48 E N 0.664 120.863 120.200 -0.001 0.000 2.046 48 E HA -0.115 4.235 4.350 -0.001 0.000 0.190 48 E C 1.783 178.379 176.600 -0.006 0.000 0.982 48 E CA 0.407 56.804 56.400 -0.006 0.000 0.800 48 E CB -0.259 29.437 29.700 -0.008 0.000 0.756 48 E HN 0.012 nan 8.360 nan 0.000 0.449 49 L N 1.578 122.803 121.223 0.003 0.000 2.012 49 L HA -0.214 4.125 4.340 -0.001 0.000 0.210 49 L C 2.052 178.930 176.870 0.013 0.000 1.073 49 L CA 1.963 56.810 54.840 0.011 0.000 0.748 49 L CB -0.452 41.619 42.059 0.021 0.000 0.891 49 L HN -0.003 nan 8.230 nan 0.000 0.431 50 K N -0.869 119.540 120.400 0.014 0.000 2.059 50 K HA -0.251 4.069 4.320 -0.001 0.000 0.212 50 K C 1.968 178.571 176.600 0.004 0.000 1.050 50 K CA 1.753 58.050 56.287 0.016 0.000 0.927 50 K CB -0.332 32.177 32.500 0.014 0.000 0.714 50 K HN 0.490 nan 8.250 nan 0.000 0.447 51 A N 1.107 123.926 122.820 -0.002 0.000 1.933 51 A HA -0.142 4.178 4.320 -0.001 0.000 0.218 51 A C 2.059 179.637 177.584 -0.011 0.000 1.175 51 A CA 1.501 53.535 52.037 -0.005 0.000 0.628 51 A CB -0.540 18.456 19.000 -0.007 0.000 0.814 51 A HN 0.359 nan 8.150 nan 0.000 0.444 52 I N -0.283 120.268 120.570 -0.030 0.000 2.127 52 I HA -0.294 3.876 4.170 -0.001 0.000 0.241 52 I C 2.404 178.466 176.117 -0.091 0.000 1.075 52 I CA 1.322 62.588 61.300 -0.056 0.000 1.334 52 I CB -0.469 37.503 38.000 -0.047 0.000 1.040 52 I HN 0.297 nan 8.210 nan 0.000 0.405 53 L N 0.605 121.780 121.223 -0.082 0.000 2.012 53 L HA -0.234 4.105 4.340 -0.001 0.000 0.210 53 L C 2.859 179.534 176.870 -0.325 0.000 1.073 53 L CA 1.571 56.303 54.840 -0.180 0.000 0.748 53 L CB -0.847 41.262 42.059 0.083 0.000 0.891 53 L HN 0.269 nan 8.230 nan 0.000 0.431 54 A N -1.205 121.539 122.820 -0.126 0.000 1.930 54 A HA -0.248 4.072 4.320 -0.001 0.000 0.217 54 A C 2.282 179.792 177.584 -0.123 0.000 1.175 54 A CA 1.437 53.413 52.037 -0.100 0.000 0.627 54 A CB -0.875 18.105 19.000 -0.033 0.000 0.815 54 A HN 0.517 nan 8.150 nan 0.000 0.443 55 H N 0.841 119.805 119.070 -0.176 0.000 2.267 55 H HA -0.162 4.394 4.556 -0.001 0.000 0.297 55 H C 1.831 177.016 175.328 -0.238 0.000 1.080 55 H CA 2.233 58.182 56.048 -0.165 0.000 1.278 55 H CB -0.205 29.481 29.762 -0.127 0.000 1.365 55 H HN 0.410 nan 8.280 nan 0.000 0.489 56 N N 1.035 119.616 118.700 -0.198 0.000 2.043 56 N HA -0.166 4.574 4.740 -0.001 0.000 0.193 56 N C 2.275 177.506 175.510 -0.465 0.000 1.037 56 N CA 1.123 53.946 53.050 -0.379 0.000 0.851 56 N CB -0.729 37.365 38.487 -0.655 0.000 1.027 56 N HN 0.389 nan 8.380 nan 0.000 0.422 57 R N 0.889 121.024 120.500 -0.607 0.000 2.133 57 R HA -0.192 4.147 4.340 -0.001 0.000 0.245 57 R C 0.847 177.057 176.300 -0.150 0.000 1.137 57 R CA 2.132 58.106 56.100 -0.211 0.000 0.947 57 R CB -0.203 30.035 30.300 -0.104 0.000 0.865 57 R HN 0.213 nan 8.270 nan 0.000 0.437 58 D N -0.057 120.226 120.400 -0.196 0.000 2.183 58 D HA -0.109 4.531 4.640 -0.001 0.000 0.203 58 D C 1.800 177.970 176.300 -0.216 0.000 0.969 58 D CA 0.968 54.866 54.000 -0.169 0.000 0.842 58 D CB -0.180 40.529 40.800 -0.151 0.000 0.957 58 D HN 0.451 nan 8.370 nan 0.000 0.484 59 E N 0.716 120.722 120.200 -0.324 0.000 2.110 59 E HA -0.148 4.202 4.350 -0.001 0.000 0.193 59 E C 1.823 178.106 176.600 -0.529 0.000 0.988 59 E CA 0.658 56.837 56.400 -0.368 0.000 0.804 59 E CB 0.092 29.560 29.700 -0.386 0.000 0.745 59 E HN 0.304 nan 8.360 nan 0.000 0.458 60 E N 1.217 121.163 120.200 -0.424 0.000 2.110 60 E HA -0.179 4.171 4.350 -0.001 0.000 0.193 60 E C 1.858 178.371 176.600 -0.145 0.000 0.988 60 E CA 0.888 57.087 56.400 -0.335 0.000 0.804 60 E CB -0.238 29.428 29.700 -0.057 0.000 0.745 60 E HN 0.263 nan 8.360 nan 0.000 0.458 61 K N 0.849 121.191 120.400 -0.097 0.000 2.127 61 K HA -0.223 4.097 4.320 -0.001 0.000 0.208 61 K C 2.224 178.829 176.600 0.007 0.000 1.047 61 K CA 1.592 57.862 56.287 -0.028 0.000 0.927 61 K CB -0.119 32.364 32.500 -0.028 0.000 0.716 61 K HN 0.229 nan 8.250 nan 0.000 0.450 62 E N 0.841 121.032 120.200 -0.015 0.000 2.047 62 E HA -0.204 4.146 4.350 -0.001 0.000 0.191 62 E C 1.797 178.505 176.600 0.180 0.000 0.987 62 E CA 1.116 57.560 56.400 0.073 0.000 0.799 62 E CB -0.090 29.656 29.700 0.076 0.000 0.752 62 E HN 0.523 nan 8.360 nan 0.000 0.449 63 H N 0.085 119.164 119.070 0.015 0.000 2.321 63 H HA -0.197 4.358 4.556 -0.001 0.000 0.295 63 H C 2.201 177.545 175.328 0.026 0.000 1.102 63 H CA 0.967 57.025 56.048 0.017 0.000 1.266 63 H CB -0.092 29.678 29.762 0.013 0.000 1.363 63 H HN 0.340 nan 8.280 nan 0.000 0.492 64 A N 1.902 124.819 122.820 0.162 0.000 1.858 64 A HA -0.011 4.308 4.320 -0.001 0.000 0.216 64 A C 1.854 179.501 177.584 0.105 0.000 1.190 64 A CA 0.862 52.962 52.037 0.104 0.000 0.617 64 A CB -0.928 18.116 19.000 0.073 0.000 0.827 64 A HN 0.456 nan 8.150 nan 0.000 0.443 68 L N 1.184 122.512 121.223 0.175 0.000 2.156 68 L HA -0.084 4.256 4.340 -0.001 0.000 0.208 68 L C 2.267 179.262 176.870 0.210 0.000 1.095 68 L CA 1.766 56.724 54.840 0.197 0.000 0.770 68 L CB 0.121 42.287 42.059 0.178 0.000 0.914 68 L HN 0.327 nan 8.230 nan 0.000 0.439 69 E N -0.916 119.395 120.200 0.185 0.000 2.106 69 E HA -0.306 4.043 4.350 -0.001 0.000 0.192 69 E C 1.893 178.591 176.600 0.164 0.000 0.984 69 E CA 1.581 58.076 56.400 0.158 0.000 0.806 69 E CB -0.488 29.294 29.700 0.137 0.000 0.750 69 E HN 0.544 nan 8.360 nan 0.000 0.458 70 W N 0.465 121.796 121.300 0.052 0.000 2.358 70 W HA -0.075 4.585 4.660 0.000 0.000 0.303 70 W C 1.787 178.331 176.519 0.043 0.000 1.208 70 W CA 1.802 59.169 57.345 0.037 0.000 1.274 70 W CB -0.219 29.253 29.460 0.018 0.000 1.138 70 W HN 0.077 nan 8.180 nan 0.000 0.515 71 I N 0.401 121.102 120.570 0.217 0.000 2.286 71 I HA -0.307 3.862 4.170 -0.001 0.000 0.248 71 I C 2.760 178.857 176.117 -0.032 0.000 1.115 71 I CA 1.587 62.916 61.300 0.049 0.000 1.392 71 I CB -0.684 37.379 38.000 0.104 0.000 1.065 71 I HN -0.012 nan 8.210 nan 0.000 0.418 72 R N 1.283 121.836 120.500 0.088 0.000 2.083 72 R HA -0.169 4.171 4.340 -0.001 0.000 0.237 72 R C 2.367 178.644 176.300 -0.038 0.000 1.137 72 R CA 1.546 57.709 56.100 0.105 0.000 0.951 72 R CB -0.141 30.220 30.300 0.102 0.000 0.851 72 R HN 0.271 nan 8.270 nan 0.000 0.434 73 R N -0.404 120.011 120.500 -0.141 0.000 2.241 73 R HA -0.093 4.246 4.340 -0.001 0.000 0.224 73 R C 1.561 177.706 176.300 -0.258 0.000 1.101 73 R CA 1.242 57.226 56.100 -0.193 0.000 0.995 73 R CB -0.038 30.127 30.300 -0.225 0.000 0.870 73 R HN 0.475 nan 8.270 nan 0.000 0.463 74 C N -1.944 117.145 119.300 -0.352 0.000 2.969 74 C HA 0.342 4.801 4.460 -0.001 0.000 0.260 74 C C -0.357 174.537 174.990 -0.160 0.000 1.618 74 C CA -1.055 57.792 59.018 -0.286 0.000 1.774 74 C CB -0.251 27.233 27.740 -0.427 0.000 3.063 74 C HN 0.026 nan 8.230 nan 0.000 0.506 75 D N 1.292 121.645 120.400 -0.077 0.000 2.363 75 D HA 0.341 4.981 4.640 -0.001 0.000 0.258 75 D C -2.041 174.293 176.300 0.056 0.000 1.259 75 D CA -1.378 52.626 54.000 0.006 0.000 0.921 75 D CB 1.853 42.678 40.800 0.042 0.000 1.201 75 D HN -0.020 nan 8.370 nan 0.000 0.524 76 P HA -0.050 nan 4.420 nan 0.000 0.218 76 P C 1.108 178.434 177.300 0.043 0.000 1.149 76 P CA 0.955 64.068 63.100 0.022 0.000 0.817 76 P CB 0.363 32.066 31.700 0.005 0.000 0.785 77 A N -1.999 120.861 122.820 0.067 0.000 2.014 77 A HA -0.137 4.182 4.320 -0.001 0.000 0.218 77 A C 1.952 179.623 177.584 0.145 0.000 1.163 77 A CA 1.019 53.107 52.037 0.084 0.000 0.652 77 A CB -1.538 17.513 19.000 0.084 0.000 0.808 77 A HN 0.100 nan 8.150 nan 0.000 0.449 78 F N 0.647 120.591 119.950 -0.010 0.000 2.219 78 F HA 0.063 4.590 4.527 -0.001 0.000 0.294 78 F C 0.871 176.668 175.800 -0.005 0.000 1.086 78 F CA 0.929 58.925 58.000 -0.006 0.000 1.330 78 F CB -0.083 38.911 39.000 -0.011 0.000 1.047 78 F HN 0.255 nan 8.300 nan 0.000 0.495 79 D N 0.706 121.132 120.400 0.043 0.000 2.745 79 D HA 0.042 4.682 4.640 -0.001 0.000 0.229 79 D C 0.989 177.256 176.300 -0.056 0.000 1.088 79 D CA 0.449 54.427 54.000 -0.037 0.000 1.054 79 D CB -0.209 40.590 40.800 -0.001 0.000 1.132 79 D HN 0.084 nan 8.370 nan 0.000 0.464 80 K N 0.383 120.719 120.400 -0.107 0.000 3.179 80 K HA -0.021 4.298 4.320 -0.001 0.000 0.217 80 K C 1.139 177.685 176.600 -0.090 0.000 2.086 80 K CA -0.013 56.232 56.287 -0.070 0.000 1.488 80 K CB 0.023 32.507 32.500 -0.026 0.000 2.388 80 K HN -0.013 nan 8.250 nan 0.000 0.586 81 E N 2.020 122.152 120.200 -0.113 0.000 2.160 81 E HA -0.097 4.253 4.350 -0.001 0.000 0.195 81 E C 2.106 178.645 176.600 -0.102 0.000 0.991 81 E CA 1.108 57.477 56.400 -0.052 0.000 0.810 81 E CB -0.017 29.622 29.700 -0.103 0.000 0.742 81 E HN 0.368 nan 8.360 nan 0.000 0.466 82 L N 0.452 121.488 121.223 -0.312 0.000 2.131 82 L HA -0.094 4.246 4.340 -0.001 0.000 0.206 82 L C 2.421 179.196 176.870 -0.157 0.000 1.087 82 L CA 0.949 55.620 54.840 -0.283 0.000 0.767 82 L CB -0.312 41.513 42.059 -0.389 0.000 0.917 82 L HN -0.000 nan 8.230 nan 0.000 0.441 83 K N -0.023 120.307 120.400 -0.116 0.000 2.026 83 K HA -0.214 4.105 4.320 -0.001 0.000 0.208 83 K C 1.825 178.371 176.600 -0.089 0.000 1.048 83 K CA 1.596 57.842 56.287 -0.069 0.000 0.929 83 K CB -0.296 32.173 32.500 -0.053 0.000 0.713 83 K HN 0.289 nan 8.250 nan 0.000 0.439 84 D N 0.023 120.350 120.400 -0.122 0.000 2.137 84 D HA -0.196 4.444 4.640 -0.001 0.000 0.189 84 D C 1.707 177.814 176.300 -0.322 0.000 0.998 84 D CA 1.734 55.591 54.000 -0.238 0.000 0.839 84 D CB 0.019 40.664 40.800 -0.260 0.000 0.962 84 D HN 0.235 nan 8.370 nan 0.000 0.446 85 Y N -0.203 120.022 120.300 -0.124 0.000 2.509 85 Y HA 0.239 4.789 4.550 -0.000 0.000 0.270 85 Y C 0.967 176.778 175.900 -0.148 0.000 1.103 85 Y CA -0.291 57.739 58.100 -0.117 0.000 1.278 85 Y CB 0.463 38.850 38.460 -0.123 0.000 1.087 85 Y HN -0.046 nan 8.280 nan 0.000 0.542 86 L N 0.153 121.322 121.223 -0.091 0.000 2.350 86 L HA 0.213 4.553 4.340 -0.001 0.000 0.275 86 L C -0.689 176.016 176.870 -0.275 0.000 1.099 86 L CA -0.444 54.199 54.840 -0.329 0.000 0.808 86 L CB 0.204 41.940 42.059 -0.538 0.000 1.149 86 L HN 0.258 nan 8.230 nan 0.000 0.442 87 F N 1.305 121.264 119.950 0.015 0.000 3.039 87 F HA -0.219 4.308 4.527 -0.001 0.000 0.287 87 F C 0.495 176.295 175.800 -0.001 0.000 0.956 87 F CA 0.852 58.855 58.000 0.005 0.000 0.971 87 F CB -2.745 36.254 39.000 -0.001 0.000 0.943 87 F HN 0.580 nan 8.300 nan 0.000 0.766 88 T N -3.098 111.522 114.554 0.110 0.000 2.910 88 T HA 0.722 5.071 4.350 -0.001 0.000 0.287 88 T C 0.647 175.379 174.700 0.053 0.000 1.050 88 T CA -0.166 61.971 62.100 0.062 0.000 1.011 88 T CB 2.315 71.193 68.868 0.017 0.000 1.195 88 T HN 0.145 nan 8.240 nan 0.000 0.540 89 N N -1.625 117.095 118.700 0.033 0.000 2.143 89 N HA 0.180 4.920 4.740 -0.001 0.000 0.222 89 N C -0.463 175.058 175.510 0.018 0.000 1.264 89 N CA -0.777 52.289 53.050 0.027 0.000 0.897 89 N CB 0.142 38.643 38.487 0.023 0.000 1.092 89 N HN 0.526 nan 8.380 nan 0.000 0.516 90 K N 1.232 121.640 120.400 0.014 0.000 2.355 90 K HA 0.216 4.535 4.320 -0.001 0.000 0.270 90 K C -2.310 174.305 176.600 0.026 0.000 1.003 90 K CA -1.437 54.857 56.287 0.011 0.000 0.957 90 K CB -0.171 32.328 32.500 -0.002 0.000 0.939 90 K HN 0.011 nan 8.250 nan 0.000 0.482 91 P HA -0.035 nan 4.420 nan 0.000 0.261 91 P C 0.073 177.408 177.300 0.058 0.000 1.203 91 P CA 0.081 63.190 63.100 0.015 0.000 0.767 91 P CB 0.206 31.893 31.700 -0.022 0.000 0.785 92 I N 2.336 122.950 120.570 0.073 0.000 2.163 92 I HA -0.226 3.944 4.170 -0.001 0.000 0.243 92 I C 1.616 177.823 176.117 0.150 0.000 1.085 92 I CA 2.044 63.426 61.300 0.136 0.000 1.347 92 I CB -1.033 37.004 38.000 0.060 0.000 1.044 92 I HN 0.358 nan 8.210 nan 0.000 0.408 93 A N -1.624 121.247 122.820 0.085 0.000 3.245 93 A HA 0.507 4.827 4.320 -0.001 0.000 0.202 93 A C 0.331 178.002 177.584 0.144 0.000 1.796 93 A CA 0.103 52.199 52.037 0.098 0.000 1.861 93 A CB 0.175 19.209 19.000 0.057 0.000 1.445 93 A HN 0.332 nan 8.150 nan 0.000 0.438 94 H N 0.000 119.083 119.070 0.022 0.000 2.539 94 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 94 H CA 0.000 56.059 56.048 0.017 0.000 1.023 94 H CB 0.000 29.772 29.762 0.016 0.000 1.292 94 H HN 0.000 nan 8.280 nan 0.000 0.496