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 3k7c_1_A DATA FIRST_RESID 6 DATA SEQUENCE SNPEDLAKNF TKDLYSGDTK SVXSYIDLSE AKSDEEKTFV SDKITQVVAE DATA SEQUENCE NAAKAKRXGG VKDIQIEEKT INKDSAKIRV LVLFNNDNNQ SSNVFLAKKD DATA SEQUENCE RKWLVLLK 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.718 174.600 0.196 0.000 1.055 6 S CA 0.000 58.310 58.200 0.184 0.000 1.107 6 S CB 0.000 63.270 63.200 0.117 0.000 0.593 7 N N 2.104 120.821 118.700 0.029 0.000 2.487 7 N HA 0.525 5.265 4.740 0.000 0.000 0.292 7 N C -1.939 173.332 175.510 -0.398 0.000 1.108 7 N CA -1.867 51.104 53.050 -0.132 0.000 0.956 7 N CB 1.855 40.290 38.487 -0.087 0.000 1.176 7 N HN 0.112 nan 8.380 nan 0.000 0.484 8 P HA -0.037 nan 4.420 nan 0.000 0.221 8 P C 0.181 177.234 177.300 -0.411 0.000 1.150 8 P CA 1.130 63.698 63.100 -0.887 0.000 0.800 8 P CB 0.519 31.348 31.700 -1.451 0.000 0.787 9 E N 0.391 120.409 120.200 -0.303 0.000 2.051 9 E HA -0.163 4.187 4.350 0.000 0.000 0.192 9 E C 1.847 178.378 176.600 -0.115 0.000 0.991 9 E CA 1.345 57.638 56.400 -0.178 0.000 0.799 9 E CB -0.807 28.812 29.700 -0.136 0.000 0.748 9 E HN 0.268 nan 8.360 nan 0.000 0.449 10 D N 0.128 120.471 120.400 -0.094 0.000 2.144 10 D HA -0.108 4.532 4.640 0.000 0.000 0.200 10 D C 1.972 178.281 176.300 0.014 0.000 0.978 10 D CA 0.546 54.527 54.000 -0.032 0.000 0.833 10 D CB -0.152 40.641 40.800 -0.012 0.000 0.961 10 D HN 0.069 nan 8.370 nan 0.000 0.470 11 L N 0.976 122.201 121.223 0.002 0.000 2.083 11 L HA -0.098 4.242 4.340 0.000 0.000 0.209 11 L C 2.215 179.127 176.870 0.071 0.000 1.083 11 L CA 1.376 56.279 54.840 0.106 0.000 0.752 11 L CB -0.382 41.735 42.059 0.097 0.000 0.899 11 L HN -0.067 nan 8.230 nan 0.000 0.433 12 A N -0.692 122.118 122.820 -0.017 0.000 1.877 12 A HA -0.212 4.109 4.320 0.000 0.000 0.216 12 A C 2.318 179.923 177.584 0.036 0.000 1.186 12 A CA 1.837 53.875 52.037 0.001 0.000 0.620 12 A CB -0.433 18.529 19.000 -0.063 0.000 0.822 12 A HN 0.446 nan 8.150 nan 0.000 0.443 13 K N -0.417 119.983 120.400 -0.001 0.000 2.057 13 K HA -0.102 4.219 4.320 0.000 0.000 0.206 13 K C 1.683 178.282 176.600 -0.002 0.000 1.050 13 K CA 1.320 57.600 56.287 -0.011 0.000 0.935 13 K CB -0.258 32.227 32.500 -0.025 0.000 0.715 13 K HN 0.388 nan 8.250 nan 0.000 0.439 14 N N 1.040 119.764 118.700 0.041 0.000 2.106 14 N HA -0.148 4.593 4.740 0.000 0.000 0.188 14 N C 1.618 177.086 175.510 -0.071 0.000 1.029 14 N CA 0.845 53.942 53.050 0.078 0.000 0.848 14 N CB -0.541 38.093 38.487 0.245 0.000 1.007 14 N HN 0.069 nan 8.380 nan 0.000 0.423 15 F N 2.257 121.886 119.950 -0.535 0.000 2.087 15 F HA -0.265 4.263 4.527 0.000 0.000 0.299 15 F C 2.161 177.739 175.800 -0.370 0.000 1.100 15 F CA 1.626 59.066 58.000 -0.933 0.000 1.226 15 F CB -0.882 37.674 39.000 -0.741 0.000 0.983 15 F HN -0.017 nan 8.300 nan 0.000 0.479 16 T N -0.409 113.980 114.554 -0.274 0.000 2.737 16 T HA -0.228 4.122 4.350 0.000 0.000 0.265 16 T C 2.090 176.740 174.700 -0.084 0.000 1.038 16 T CA 1.932 63.909 62.100 -0.206 0.000 1.144 16 T CB -0.491 68.353 68.868 -0.039 0.000 0.866 16 T HN 0.214 nan 8.240 nan 0.000 0.434 17 K N 1.541 121.902 120.400 -0.066 0.000 2.044 17 K HA -0.204 4.116 4.320 0.000 0.000 0.210 17 K C 1.924 178.514 176.600 -0.018 0.000 1.049 17 K CA 2.043 58.321 56.287 -0.015 0.000 0.927 17 K CB -1.070 31.428 32.500 -0.004 0.000 0.713 17 K HN 0.456 nan 8.250 nan 0.000 0.443 18 D N -0.061 120.289 120.400 -0.082 0.000 2.144 18 D HA -0.047 4.594 4.640 0.000 0.000 0.200 18 D C 1.868 178.064 176.300 -0.172 0.000 0.978 18 D CA 1.029 54.988 54.000 -0.068 0.000 0.833 18 D CB -0.403 40.420 40.800 0.038 0.000 0.961 18 D HN 0.214 nan 8.370 nan 0.000 0.470 19 L N -0.159 120.840 121.223 -0.373 0.000 2.079 19 L HA -0.187 4.154 4.340 0.000 0.000 0.210 19 L C 1.364 177.939 176.870 -0.491 0.000 1.081 19 L CA 1.598 56.134 54.840 -0.508 0.000 0.752 19 L CB -0.528 41.077 42.059 -0.756 0.000 0.896 19 L HN 0.112 nan 8.230 nan 0.000 0.433 20 Y N -2.102 118.122 120.300 -0.128 0.000 2.461 20 Y HA 0.088 4.638 4.550 0.000 0.000 0.277 20 Y C 2.298 178.184 175.900 -0.024 0.000 1.182 20 Y CA 0.497 58.572 58.100 -0.041 0.000 1.276 20 Y CB -0.282 38.180 38.460 0.003 0.000 1.087 20 Y HN 0.294 nan 8.280 nan 0.000 0.519 21 S N -1.583 114.132 115.700 0.025 0.000 2.535 21 S HA 0.263 4.733 4.470 0.000 0.000 0.214 21 S C 1.838 176.443 174.600 0.008 0.000 0.980 21 S CA 0.423 58.639 58.200 0.028 0.000 0.907 21 S CB -0.060 63.154 63.200 0.022 0.000 0.790 21 S HN 0.527 nan 8.310 nan 0.000 0.510 22 G N 1.142 109.929 108.800 -0.021 0.000 2.148 22 G HA2 -0.251 3.709 3.960 0.000 0.000 0.254 22 G HA3 -0.251 3.709 3.960 0.000 0.000 0.254 22 G C -0.290 174.601 174.900 -0.016 0.000 0.981 22 G CA 0.281 45.368 45.100 -0.022 0.000 0.670 22 G HN 0.726 nan 8.290 nan 0.000 0.528 23 D N -0.183 120.211 120.400 -0.010 0.000 2.460 23 D HA 0.608 5.248 4.640 0.000 0.000 0.232 23 D C 1.564 177.873 176.300 0.015 0.000 1.079 23 D CA 0.252 54.257 54.000 0.009 0.000 0.864 23 D CB 0.709 41.523 40.800 0.025 0.000 1.048 23 D HN -0.020 nan 8.370 nan 0.000 0.523 24 T N 2.726 117.286 114.554 0.010 0.000 2.812 24 T HA -0.094 4.256 4.350 0.000 0.000 0.264 24 T C 1.701 176.429 174.700 0.047 0.000 1.042 24 T CA 0.623 62.733 62.100 0.017 0.000 1.140 24 T CB 0.110 68.980 68.868 0.003 0.000 0.870 24 T HN 0.282 nan 8.240 nan 0.000 0.445 25 K N 1.587 122.013 120.400 0.043 0.000 2.097 25 K HA 0.062 4.382 4.320 0.000 0.000 0.206 25 K C 2.639 179.284 176.600 0.076 0.000 1.049 25 K CA 0.823 57.140 56.287 0.050 0.000 0.933 25 K CB -0.594 31.925 32.500 0.032 0.000 0.717 25 K HN 0.249 nan 8.250 nan 0.000 0.442 26 S N 0.796 116.552 115.700 0.094 0.000 2.345 26 S HA -0.057 4.413 4.470 0.000 0.000 0.220 26 S C 1.373 176.163 174.600 0.316 0.000 1.031 26 S CA 0.440 58.733 58.200 0.155 0.000 0.996 26 S CB -0.098 63.198 63.200 0.160 0.000 0.882 26 S HN -0.009 nan 8.310 nan 0.000 0.445 30 Y N 2.621 122.977 120.300 0.093 0.000 2.457 30 Y HA 0.488 5.038 4.550 0.000 0.000 0.292 30 Y C 1.109 176.992 175.900 -0.028 0.000 1.125 30 Y CA 0.202 58.331 58.100 0.048 0.000 1.254 30 Y CB 0.015 38.525 38.460 0.083 0.000 1.012 30 Y HN 0.312 nan 8.280 nan 0.000 0.555 31 I N 0.987 121.650 120.570 0.154 0.000 2.396 31 I HA 0.033 4.204 4.170 0.000 0.000 0.292 31 I C -0.252 175.896 176.117 0.052 0.000 0.999 31 I CA -0.612 60.731 61.300 0.072 0.000 1.310 31 I CB 0.793 38.853 38.000 0.101 0.000 1.404 31 I HN -0.040 nan 8.210 nan 0.000 0.496 32 D N 7.119 127.539 120.400 0.033 0.000 2.336 32 D HA 0.171 4.811 4.640 0.000 0.000 0.249 32 D C 0.247 176.566 176.300 0.031 0.000 1.213 32 D CA -0.032 53.985 54.000 0.029 0.000 0.870 32 D CB 0.907 41.721 40.800 0.024 0.000 1.076 32 D HN 0.388 nan 8.370 nan 0.000 0.483 33 L N 3.124 124.366 121.223 0.031 0.000 2.737 33 L HA 0.086 4.427 4.340 0.000 0.000 0.236 33 L C 1.759 178.644 176.870 0.025 0.000 1.219 33 L CA -0.168 54.692 54.840 0.034 0.000 1.021 33 L CB -0.101 41.981 42.059 0.038 0.000 1.291 33 L HN 0.253 nan 8.230 nan 0.000 0.470 34 S N 0.109 115.820 115.700 0.017 0.000 2.406 34 S HA -0.160 4.310 4.470 0.000 0.000 0.228 34 S C 2.366 176.972 174.600 0.010 0.000 1.020 34 S CA 1.376 59.582 58.200 0.010 0.000 0.965 34 S CB -0.012 63.190 63.200 0.003 0.000 0.798 34 S HN 0.693 nan 8.310 nan 0.000 0.488 35 E N 1.439 121.647 120.200 0.013 0.000 2.110 35 E HA 0.196 4.546 4.350 0.000 0.000 0.193 35 E C 1.235 177.845 176.600 0.016 0.000 0.988 35 E CA 1.077 57.483 56.400 0.011 0.000 0.804 35 E CB -0.774 28.933 29.700 0.012 0.000 0.745 35 E HN 0.632 nan 8.360 nan 0.000 0.458 36 A N 0.958 123.795 122.820 0.028 0.000 2.797 36 A HA 0.375 4.696 4.320 0.000 0.000 0.296 36 A C 0.700 178.298 177.584 0.024 0.000 1.580 36 A CA -0.079 51.979 52.037 0.036 0.000 1.277 36 A CB -0.273 18.762 19.000 0.059 0.000 1.101 36 A HN 0.289 nan 8.150 nan 0.000 0.562 37 K N 1.403 121.810 120.400 0.013 0.000 2.596 37 K HA 0.121 4.442 4.320 0.000 0.000 0.211 37 K C 0.105 176.709 176.600 0.006 0.000 1.046 37 K CA 0.353 56.644 56.287 0.007 0.000 1.202 37 K CB -0.057 32.443 32.500 0.000 0.000 0.925 37 K HN 0.784 nan 8.250 nan 0.000 0.486 38 S N -1.692 114.015 115.700 0.013 0.000 2.579 38 S HA 0.230 4.701 4.470 0.000 0.000 0.272 38 S C 0.039 174.654 174.600 0.024 0.000 1.141 38 S CA -0.858 57.350 58.200 0.013 0.000 0.843 38 S CB 1.618 64.821 63.200 0.006 0.000 1.122 38 S HN -0.095 nan 8.310 nan 0.000 0.468 39 D N 1.281 121.695 120.400 0.023 0.000 2.123 39 D HA -0.110 4.530 4.640 0.000 0.000 0.196 39 D C 1.610 177.936 176.300 0.043 0.000 0.992 39 D CA 1.853 55.871 54.000 0.030 0.000 0.833 39 D CB -0.215 40.599 40.800 0.023 0.000 0.954 39 D HN 0.859 nan 8.370 nan 0.000 0.455 40 E N 0.699 120.923 120.200 0.041 0.000 2.110 40 E HA -0.192 4.158 4.350 0.000 0.000 0.193 40 E C 1.742 178.398 176.600 0.092 0.000 0.988 40 E CA 0.967 57.402 56.400 0.058 0.000 0.804 40 E CB 0.125 29.847 29.700 0.035 0.000 0.745 40 E HN 0.306 nan 8.360 nan 0.000 0.458 41 E N 0.366 120.606 120.200 0.067 0.000 2.051 41 E HA -0.188 4.162 4.350 0.000 0.000 0.192 41 E C 2.131 178.818 176.600 0.144 0.000 0.991 41 E CA 1.038 57.496 56.400 0.096 0.000 0.799 41 E CB 0.020 29.745 29.700 0.043 0.000 0.748 41 E HN 0.154 nan 8.360 nan 0.000 0.449 42 K N 0.100 120.556 120.400 0.093 0.000 2.044 42 K HA -0.146 4.174 4.320 0.000 0.000 0.210 42 K C 2.273 178.926 176.600 0.087 0.000 1.049 42 K CA 1.820 58.157 56.287 0.082 0.000 0.927 42 K CB -0.155 32.377 32.500 0.054 0.000 0.713 42 K HN 0.051 nan 8.250 nan 0.000 0.443 43 T N 0.726 115.334 114.554 0.090 0.000 2.746 43 T HA -0.168 4.183 4.350 0.000 0.000 0.267 43 T C 1.433 176.184 174.700 0.085 0.000 1.039 43 T CA 1.307 63.453 62.100 0.076 0.000 1.142 43 T CB -0.348 68.563 68.868 0.073 0.000 0.866 43 T HN 0.212 nan 8.240 nan 0.000 0.444 44 F N 1.762 121.719 119.950 0.012 0.000 2.095 44 F HA -0.157 4.370 4.527 -0.000 0.000 0.298 44 F C 2.250 178.059 175.800 0.016 0.000 1.104 44 F CA 0.987 58.994 58.000 0.012 0.000 1.232 44 F CB -0.568 38.438 39.000 0.010 0.000 0.987 44 F HN -0.090 nan 8.300 nan 0.000 0.475 45 V N -0.852 119.122 119.914 0.100 0.000 2.295 45 V HA -0.291 3.830 4.120 0.000 0.000 0.246 45 V C 2.628 178.695 176.094 -0.045 0.000 1.049 45 V CA 2.039 64.355 62.300 0.026 0.000 1.024 45 V CB -0.947 30.936 31.823 0.100 0.000 0.648 45 V HN 0.487 nan 8.190 nan 0.000 0.447 46 S N -0.421 115.270 115.700 -0.015 0.000 2.368 46 S HA -0.234 4.237 4.470 0.000 0.000 0.225 46 S C 1.759 176.319 174.600 -0.068 0.000 1.030 46 S CA 1.833 60.022 58.200 -0.019 0.000 0.999 46 S CB -0.441 62.761 63.200 0.004 0.000 0.844 46 S HN 0.651 nan 8.310 nan 0.000 0.459 47 D N 0.764 121.094 120.400 -0.116 0.000 2.144 47 D HA -0.045 4.595 4.640 0.000 0.000 0.199 47 D C 2.249 178.433 176.300 -0.193 0.000 0.984 47 D CA 0.864 54.776 54.000 -0.148 0.000 0.834 47 D CB -0.324 40.373 40.800 -0.171 0.000 0.955 47 D HN 0.283 nan 8.370 nan 0.000 0.465 48 K N 0.287 120.514 120.400 -0.288 0.000 2.057 48 K HA -0.026 4.294 4.320 0.000 0.000 0.206 48 K C 2.235 178.761 176.600 -0.123 0.000 1.050 48 K CA 0.299 56.441 56.287 -0.242 0.000 0.935 48 K CB -0.408 31.910 32.500 -0.304 0.000 0.715 48 K HN 0.253 nan 8.250 nan 0.000 0.439 49 I N 1.276 121.796 120.570 -0.083 0.000 2.202 49 I HA -0.185 3.986 4.170 0.000 0.000 0.242 49 I C 2.350 178.436 176.117 -0.051 0.000 1.091 49 I CA 1.751 63.028 61.300 -0.038 0.000 1.368 49 I CB -1.713 36.294 38.000 0.012 0.000 1.058 49 I HN 0.292 nan 8.210 nan 0.000 0.410 50 T N 0.619 115.141 114.554 -0.052 0.000 2.685 50 T HA -0.305 4.045 4.350 0.000 0.000 0.268 50 T C 1.857 176.521 174.700 -0.060 0.000 1.034 50 T CA 1.888 63.958 62.100 -0.049 0.000 1.149 50 T CB -0.285 68.556 68.868 -0.045 0.000 0.860 50 T HN 0.425 nan 8.240 nan 0.000 0.449 51 Q N 0.170 119.926 119.800 -0.073 0.000 2.049 51 Q HA -0.073 4.267 4.340 0.000 0.000 0.198 51 Q C 2.469 178.425 176.000 -0.073 0.000 0.971 51 Q CA 1.097 56.858 55.803 -0.070 0.000 0.833 51 Q CB -0.166 28.524 28.738 -0.080 0.000 0.896 51 Q HN 0.379 nan 8.270 nan 0.000 0.434 52 V N 0.555 120.420 119.914 -0.081 0.000 2.287 52 V HA -0.268 3.852 4.120 0.000 0.000 0.248 52 V C 2.455 178.468 176.094 -0.135 0.000 1.053 52 V CA 1.615 63.857 62.300 -0.097 0.000 1.027 52 V CB -0.498 31.273 31.823 -0.088 0.000 0.646 52 V HN 0.241 nan 8.190 nan 0.000 0.447 53 V N 0.218 120.056 119.914 -0.126 0.000 2.287 53 V HA -0.303 3.818 4.120 0.000 0.000 0.248 53 V C 2.714 178.745 176.094 -0.105 0.000 1.053 53 V CA 2.155 64.372 62.300 -0.139 0.000 1.027 53 V CB -1.228 30.535 31.823 -0.100 0.000 0.646 53 V HN 0.581 nan 8.190 nan 0.000 0.447 54 A N -0.486 122.291 122.820 -0.073 0.000 1.908 54 A HA -0.293 4.027 4.320 0.000 0.000 0.218 54 A C 2.179 179.731 177.584 -0.053 0.000 1.181 54 A CA 2.218 54.223 52.037 -0.053 0.000 0.627 54 A CB -0.514 18.461 19.000 -0.042 0.000 0.818 54 A HN 0.649 nan 8.150 nan 0.000 0.445 55 E N -0.419 119.744 120.200 -0.063 0.000 2.072 55 E HA -0.143 4.207 4.350 0.000 0.000 0.190 55 E C 1.815 178.384 176.600 -0.052 0.000 0.982 55 E CA 1.036 57.405 56.400 -0.051 0.000 0.803 55 E CB -0.146 29.524 29.700 -0.050 0.000 0.755 55 E HN 0.539 nan 8.360 nan 0.000 0.453 56 N N 0.669 119.302 118.700 -0.111 0.000 2.188 56 N HA -0.101 4.639 4.740 0.000 0.000 0.184 56 N C 1.607 177.123 175.510 0.011 0.000 1.018 56 N CA 1.159 54.129 53.050 -0.133 0.000 0.858 56 N CB -0.293 37.836 38.487 -0.596 0.000 0.989 56 N HN 0.122 nan 8.380 nan 0.000 0.426 57 A N 0.956 123.758 122.820 -0.029 0.000 1.902 57 A HA 0.024 4.344 4.320 0.000 0.000 0.217 57 A C 2.348 179.950 177.584 0.029 0.000 1.181 57 A CA 1.906 53.957 52.037 0.022 0.000 0.623 57 A CB -0.865 18.132 19.000 -0.006 0.000 0.818 57 A HN 0.300 nan 8.150 nan 0.000 0.443 58 A N -0.279 122.543 122.820 0.002 0.000 1.902 58 A HA -0.171 4.149 4.320 0.000 0.000 0.217 58 A C 2.161 179.737 177.584 -0.013 0.000 1.181 58 A CA 1.983 54.016 52.037 -0.006 0.000 0.623 58 A CB -0.443 18.547 19.000 -0.017 0.000 0.818 58 A HN 0.550 nan 8.150 nan 0.000 0.443 59 K N -0.289 120.107 120.400 -0.008 0.000 2.057 59 K HA -0.065 4.256 4.320 0.000 0.000 0.206 59 K C 2.186 178.724 176.600 -0.102 0.000 1.050 59 K CA 1.174 57.429 56.287 -0.052 0.000 0.935 59 K CB -0.343 32.148 32.500 -0.016 0.000 0.715 59 K HN 0.341 nan 8.250 nan 0.000 0.439 60 A N 1.402 124.253 122.820 0.052 0.000 1.883 60 A HA -0.199 4.121 4.320 0.000 0.000 0.217 60 A C 2.167 179.768 177.584 0.027 0.000 1.186 60 A CA 2.133 54.236 52.037 0.109 0.000 0.624 60 A CB -0.734 18.447 19.000 0.301 0.000 0.822 60 A HN 0.299 nan 8.150 nan 0.000 0.444 61 K N -0.089 120.325 120.400 0.023 0.000 2.009 61 K HA -0.086 4.235 4.320 0.000 0.000 0.210 61 K C 1.418 178.001 176.600 -0.028 0.000 1.049 61 K CA 1.243 57.533 56.287 0.005 0.000 0.929 61 K CB -0.652 31.852 32.500 0.006 0.000 0.714 61 K HN 0.687 nan 8.250 nan 0.000 0.440 65 G N -0.830 108.031 108.800 0.103 0.000 2.730 65 G HA2 0.162 4.123 3.960 0.000 0.000 0.686 65 G HA3 0.162 4.123 3.960 0.000 0.000 0.686 65 G C -0.245 174.767 174.900 0.188 0.000 1.343 65 G CA -0.371 44.810 45.100 0.136 0.000 0.826 65 G HN 1.146 nan 8.290 nan 0.000 0.582 66 V N 1.695 121.671 119.914 0.103 0.000 2.555 66 V HA 0.293 4.413 4.120 0.000 0.000 0.286 66 V C 1.739 177.784 176.094 -0.082 0.000 1.044 66 V CA 1.203 63.451 62.300 -0.087 0.000 1.026 66 V CB 1.388 33.097 31.823 -0.191 0.000 0.981 66 V HN 1.001 nan 8.190 nan 0.000 0.480 67 K N 2.678 123.002 120.400 -0.128 0.000 2.099 67 K HA 0.076 4.396 4.320 0.000 0.000 0.203 67 K C 0.342 176.877 176.600 -0.108 0.000 1.047 67 K CA 0.882 57.117 56.287 -0.087 0.000 0.963 67 K CB 0.322 32.780 32.500 -0.070 0.000 0.759 67 K HN 0.815 nan 8.250 nan 0.000 0.451 68 D N -1.267 119.034 120.400 -0.165 0.000 2.648 68 D HA 0.352 4.992 4.640 0.000 0.000 0.244 68 D C -1.647 174.537 176.300 -0.194 0.000 1.244 68 D CA -0.539 53.375 54.000 -0.143 0.000 0.772 68 D CB 1.452 42.188 40.800 -0.107 0.000 1.379 68 D HN 0.047 nan 8.370 nan 0.000 0.428 69 I N 1.777 122.257 120.570 -0.150 0.000 2.533 69 I HA 0.404 4.574 4.170 0.000 0.000 0.290 69 I C -0.449 175.603 176.117 -0.109 0.000 1.056 69 I CA -0.550 60.658 61.300 -0.153 0.000 1.057 69 I CB 2.019 39.940 38.000 -0.132 0.000 1.240 69 I HN 0.219 nan 8.210 nan 0.000 0.423 70 Q N 4.935 124.671 119.800 -0.107 0.000 2.462 70 Q HA 0.627 4.967 4.340 0.000 0.000 0.285 70 Q C -1.458 174.494 176.000 -0.079 0.000 1.035 70 Q CA -0.857 54.896 55.803 -0.084 0.000 0.799 70 Q CB 3.715 32.405 28.738 -0.081 0.000 1.452 70 Q HN 0.493 nan 8.270 nan 0.000 0.404 71 I N 0.947 121.475 120.570 -0.069 0.000 2.377 71 I HA 0.191 4.361 4.170 0.000 0.000 0.293 71 I C 0.718 176.797 176.117 -0.063 0.000 0.987 71 I CA 0.104 61.362 61.300 -0.070 0.000 1.185 71 I CB 1.660 39.616 38.000 -0.073 0.000 1.341 71 I HN 0.773 nan 8.210 nan 0.000 0.455 72 E N 3.233 123.396 120.200 -0.062 0.000 2.256 72 E HA 0.168 4.519 4.350 0.000 0.000 0.198 72 E C -0.092 176.478 176.600 -0.050 0.000 0.908 72 E CA 0.452 56.821 56.400 -0.052 0.000 0.915 72 E CB 0.736 30.407 29.700 -0.049 0.000 0.890 72 E HN 0.486 nan 8.360 nan 0.000 0.484 73 E N 0.526 120.690 120.200 -0.058 0.000 2.340 73 E HA 0.301 4.651 4.350 0.000 0.000 0.273 73 E C -1.178 175.377 176.600 -0.076 0.000 0.891 73 E CA -0.560 55.806 56.400 -0.057 0.000 0.757 73 E CB 2.240 31.910 29.700 -0.050 0.000 1.231 73 E HN 0.092 nan 8.360 nan 0.000 0.439 74 K N -0.637 119.721 120.400 -0.069 0.000 2.546 74 K HA 0.679 4.999 4.320 0.000 0.000 0.264 74 K C -1.188 175.374 176.600 -0.062 0.000 0.937 74 K CA -0.767 55.470 56.287 -0.083 0.000 0.833 74 K CB 1.886 34.332 32.500 -0.090 0.000 1.378 74 K HN 0.220 nan 8.250 nan 0.000 0.432 75 T N 2.736 117.252 114.554 -0.064 0.000 2.965 75 T HA 0.468 4.818 4.350 0.000 0.000 0.306 75 T C -0.883 173.803 174.700 -0.023 0.000 0.991 75 T CA -0.555 61.527 62.100 -0.030 0.000 1.001 75 T CB 0.247 69.107 68.868 -0.013 0.000 0.984 75 T HN 0.506 nan 8.240 nan 0.000 0.446 76 I N 4.397 124.962 120.570 -0.009 0.000 2.534 76 I HA 0.476 4.647 4.170 0.000 0.000 0.288 76 I C -0.574 175.581 176.117 0.063 0.000 1.077 76 I CA -0.893 60.410 61.300 0.005 0.000 1.051 76 I CB 2.111 40.073 38.000 -0.062 0.000 1.234 76 I HN 0.608 nan 8.210 nan 0.000 0.425 77 N N 5.041 123.821 118.700 0.133 0.000 3.091 77 N HA 0.361 5.101 4.740 0.000 0.000 0.329 77 N C 0.395 176.046 175.510 0.235 0.000 1.430 77 N CA -1.047 52.089 53.050 0.142 0.000 0.755 77 N CB 0.504 39.051 38.487 0.100 0.000 1.626 77 N HN 0.513 nan 8.380 nan 0.000 0.614 78 K N -1.601 118.897 120.400 0.163 0.000 2.211 78 K HA -0.169 4.152 4.320 0.000 0.000 0.204 78 K C -0.375 176.281 176.600 0.094 0.000 1.047 78 K CA 2.093 58.474 56.287 0.156 0.000 0.935 78 K CB -0.430 32.108 32.500 0.063 0.000 0.728 78 K HN 0.710 nan 8.250 nan 0.000 0.452 79 D N 0.009 120.440 120.400 0.052 0.000 2.539 79 D HA 0.037 4.677 4.640 0.000 0.000 0.232 79 D C -0.298 176.005 176.300 0.004 0.000 1.256 79 D CA -0.306 53.583 54.000 -0.185 0.000 0.810 79 D CB 0.429 41.121 40.800 -0.181 0.000 1.090 79 D HN 0.232 nan 8.370 nan 0.000 0.519 80 S N -1.100 114.796 115.700 0.327 0.000 2.570 80 S HA 0.856 5.327 4.470 0.000 0.000 0.270 80 S C -1.347 173.466 174.600 0.355 0.000 1.149 80 S CA -0.593 57.837 58.200 0.384 0.000 0.837 80 S CB 2.000 65.321 63.200 0.200 0.000 1.124 80 S HN 0.689 nan 8.310 nan 0.000 0.465 81 A N 1.183 124.152 122.820 0.249 0.000 2.540 81 A HA 0.791 5.111 4.320 0.000 0.000 0.297 81 A C -1.197 176.385 177.584 -0.004 0.000 1.056 81 A CA -0.733 51.334 52.037 0.051 0.000 0.700 81 A CB 1.642 20.554 19.000 -0.147 0.000 1.280 81 A HN 0.960 nan 8.150 nan 0.000 0.398 82 K N 2.816 123.153 120.400 -0.104 0.000 2.463 82 K HA 0.752 5.073 4.320 0.000 0.000 0.255 82 K C -1.813 174.619 176.600 -0.280 0.000 0.942 82 K CA -0.444 55.645 56.287 -0.329 0.000 0.814 82 K CB 0.984 33.300 32.500 -0.307 0.000 1.122 82 K HN 0.656 nan 8.250 nan 0.000 0.425 83 I N 4.465 124.845 120.570 -0.317 0.000 2.468 83 I HA 0.279 4.449 4.170 0.000 0.000 0.285 83 I C -0.460 175.544 176.117 -0.189 0.000 1.039 83 I CA -0.891 60.285 61.300 -0.208 0.000 1.074 83 I CB 1.950 39.845 38.000 -0.175 0.000 1.228 83 I HN 0.563 nan 8.210 nan 0.000 0.436 84 R N 6.265 126.679 120.500 -0.143 0.000 2.242 84 R HA 0.450 4.791 4.340 0.000 0.000 0.334 84 R C -1.279 174.973 176.300 -0.079 0.000 1.071 84 R CA -0.296 55.742 56.100 -0.103 0.000 0.922 84 R CB 0.740 30.993 30.300 -0.078 0.000 1.023 84 R HN 0.429 nan 8.270 nan 0.000 0.458 85 V N 6.713 126.590 119.914 -0.062 0.000 2.406 85 V HA 0.184 4.305 4.120 0.000 0.000 0.272 85 V C -0.180 175.875 176.094 -0.065 0.000 1.043 85 V CA -0.772 61.493 62.300 -0.057 0.000 0.915 85 V CB 1.167 32.971 31.823 -0.031 0.000 0.988 85 V HN 0.607 nan 8.190 nan 0.000 0.466 86 L N 7.188 128.359 121.223 -0.087 0.000 2.264 86 L HA 0.511 4.851 4.340 0.000 0.000 0.289 86 L C -0.196 176.565 176.870 -0.183 0.000 1.044 86 L CA 0.334 55.107 54.840 -0.111 0.000 0.807 86 L CB 1.418 43.419 42.059 -0.096 0.000 1.192 86 L HN 0.440 nan 8.230 nan 0.000 0.425 87 V N 6.701 126.451 119.914 -0.273 0.000 2.407 87 V HA 0.369 4.489 4.120 0.000 0.000 0.278 87 V C -0.188 175.563 176.094 -0.571 0.000 1.037 87 V CA -0.509 61.487 62.300 -0.507 0.000 0.900 87 V CB 1.392 32.734 31.823 -0.801 0.000 0.983 87 V HN 0.518 nan 8.190 nan 0.000 0.459 88 L N 6.132 127.046 121.223 -0.516 0.000 2.296 88 L HA 0.584 4.924 4.340 0.000 0.000 0.286 88 L C -0.423 176.167 176.870 -0.466 0.000 1.023 88 L CA 0.221 54.840 54.840 -0.368 0.000 0.812 88 L CB 0.972 42.916 42.059 -0.190 0.000 1.223 88 L HN 0.369 nan 8.230 nan 0.000 0.421 89 F N 1.184 121.071 119.950 -0.105 0.000 2.440 89 F HA 0.388 4.915 4.527 0.001 0.000 0.328 89 F C 1.591 177.353 175.800 -0.062 0.000 1.070 89 F CA -0.533 57.411 58.000 -0.094 0.000 1.011 89 F CB 0.797 39.742 39.000 -0.091 0.000 1.226 89 F HN 0.449 nan 8.300 nan 0.000 0.491 90 N N 1.131 119.923 118.700 0.152 0.000 2.520 90 N HA -0.148 4.592 4.740 0.000 0.000 0.185 90 N C 1.102 176.646 175.510 0.058 0.000 1.068 90 N CA 0.619 53.711 53.050 0.070 0.000 0.911 90 N CB -0.386 38.130 38.487 0.049 0.000 0.961 90 N HN 0.562 nan 8.380 nan 0.000 0.446 91 N N 0.629 119.372 118.700 0.072 0.000 2.449 91 N HA -0.093 4.648 4.740 0.000 0.000 0.191 91 N C -0.203 175.330 175.510 0.039 0.000 1.161 91 N CA 0.361 53.433 53.050 0.036 0.000 0.863 91 N CB -0.053 38.436 38.487 0.003 0.000 0.980 91 N HN -0.038 nan 8.380 nan 0.000 0.458 92 D N -1.616 118.817 120.400 0.054 0.000 3.006 92 D HA -0.151 4.489 4.640 0.000 0.000 0.205 92 D C -0.955 175.375 176.300 0.049 0.000 1.075 92 D CA 0.593 54.615 54.000 0.038 0.000 1.000 92 D CB -1.333 39.477 40.800 0.018 0.000 1.097 92 D HN 0.415 nan 8.370 nan 0.000 0.426 93 N N 1.288 120.042 118.700 0.089 0.000 2.509 93 N HA 0.343 5.084 4.740 0.000 0.000 0.287 93 N C -0.073 175.541 175.510 0.173 0.000 1.121 93 N CA 0.046 53.160 53.050 0.106 0.000 0.977 93 N CB 0.709 39.249 38.487 0.089 0.000 1.167 93 N HN 0.097 nan 8.380 nan 0.000 0.476 94 N N 0.866 119.630 118.700 0.106 0.000 2.328 94 N HA 0.421 5.161 4.740 0.000 0.000 0.299 94 N C -0.909 174.644 175.510 0.072 0.000 1.179 94 N CA -0.503 52.575 53.050 0.048 0.000 0.793 94 N CB 1.908 40.380 38.487 -0.025 0.000 1.366 94 N HN 0.390 nan 8.380 nan 0.000 0.493 95 Q N 0.080 119.894 119.800 0.023 0.000 2.345 95 Q HA 0.573 4.914 4.340 0.000 0.000 0.275 95 Q C -1.093 174.899 176.000 -0.013 0.000 1.063 95 Q CA -0.792 55.042 55.803 0.053 0.000 0.819 95 Q CB 2.584 31.415 28.738 0.154 0.000 1.356 95 Q HN 0.765 nan 8.270 nan 0.000 0.418 96 S N 0.282 115.988 115.700 0.009 0.000 2.599 96 S HA 0.919 5.390 4.470 0.000 0.000 0.287 96 S C -0.712 173.903 174.600 0.025 0.000 1.105 96 S CA -0.412 57.785 58.200 -0.004 0.000 0.899 96 S CB 2.075 65.262 63.200 -0.020 0.000 1.100 96 S HN 0.730 nan 8.310 nan 0.000 0.482 97 S N 0.886 116.598 115.700 0.020 0.000 2.615 97 S HA 0.518 4.988 4.470 0.000 0.000 0.268 97 S C -1.878 172.723 174.600 0.001 0.000 1.146 97 S CA -1.147 57.074 58.200 0.036 0.000 0.818 97 S CB 0.560 63.807 63.200 0.078 0.000 1.111 97 S HN 0.686 nan 8.310 nan 0.000 0.465 98 N N 0.507 119.200 118.700 -0.012 0.000 2.472 98 N HA 0.476 5.216 4.740 0.000 0.000 0.277 98 N C -0.951 174.490 175.510 -0.116 0.000 1.081 98 N CA -0.263 52.692 53.050 -0.158 0.000 0.973 98 N CB 1.477 39.778 38.487 -0.311 0.000 1.105 98 N HN 0.544 nan 8.380 nan 0.000 0.470 99 V N 3.629 123.436 119.914 -0.177 0.000 2.394 99 V HA 0.386 4.506 4.120 0.000 0.000 0.282 99 V C -0.278 175.658 176.094 -0.264 0.000 1.031 99 V CA -0.602 61.650 62.300 -0.080 0.000 0.881 99 V CB 0.095 31.912 31.823 -0.010 0.000 0.982 99 V HN 0.388 nan 8.190 nan 0.000 0.451 100 F N 5.667 125.613 119.950 -0.006 0.000 2.408 100 F HA 0.726 5.253 4.527 0.000 0.000 0.344 100 F C -0.055 175.746 175.800 0.001 0.000 1.112 100 F CA -0.478 57.526 58.000 0.005 0.000 1.096 100 F CB 1.294 40.304 39.000 0.018 0.000 1.129 100 F HN 0.223 nan 8.300 nan 0.000 0.486 101 L N 2.643 123.979 121.223 0.189 0.000 2.350 101 L HA 0.947 5.287 4.340 0.000 0.000 0.260 101 L C -0.592 176.489 176.870 0.351 0.000 1.015 101 L CA -0.838 54.141 54.840 0.231 0.000 0.821 101 L CB 2.058 44.246 42.059 0.215 0.000 1.370 101 L HN 0.676 nan 8.230 nan 0.000 0.416 102 A N 0.751 123.769 122.820 0.330 0.000 2.549 102 A HA 0.701 5.021 4.320 0.000 0.000 0.297 102 A C -1.227 176.324 177.584 -0.055 0.000 1.061 102 A CA -0.640 51.498 52.037 0.169 0.000 0.690 102 A CB 1.731 20.773 19.000 0.069 0.000 1.287 102 A HN 0.575 nan 8.150 nan 0.000 0.402 103 K N 2.059 122.166 120.400 -0.488 0.000 2.419 103 K HA 0.294 4.614 4.320 0.000 0.000 0.244 103 K C 0.169 176.548 176.600 -0.369 0.000 1.045 103 K CA -0.403 55.462 56.287 -0.702 0.000 1.004 103 K CB 0.400 32.034 32.500 -1.442 0.000 1.376 103 K HN 0.724 nan 8.250 nan 0.000 0.460 104 K N 1.249 121.519 120.400 -0.217 0.000 2.076 104 K HA -0.086 4.234 4.320 0.000 0.000 0.204 104 K C 0.822 177.343 176.600 -0.132 0.000 1.051 104 K CA 0.969 57.175 56.287 -0.136 0.000 0.949 104 K CB 0.190 32.642 32.500 -0.081 0.000 0.726 104 K HN 0.497 nan 8.250 nan 0.000 0.443 105 D N -0.695 119.623 120.400 -0.137 0.000 3.305 105 D HA 0.052 4.693 4.640 0.000 0.000 0.221 105 D C 0.198 176.415 176.300 -0.138 0.000 1.187 105 D CA 0.038 53.972 54.000 -0.110 0.000 1.276 105 D CB 0.734 41.490 40.800 -0.074 0.000 0.924 105 D HN -0.275 nan 8.370 nan 0.000 0.189 106 R N -0.171 120.260 120.500 -0.114 0.000 2.700 106 R HA 0.370 4.710 4.340 0.000 0.000 0.377 106 R C -0.444 175.790 176.300 -0.110 0.000 1.130 106 R CA -0.196 55.836 56.100 -0.113 0.000 1.055 106 R CB -0.461 29.802 30.300 -0.061 0.000 1.387 106 R HN 0.170 nan 8.270 nan 0.000 0.580 107 K N -0.204 120.102 120.400 -0.156 0.000 2.581 107 K HA 0.303 4.623 4.320 0.000 0.000 0.249 107 K C -1.375 175.163 176.600 -0.104 0.000 0.966 107 K CA -0.619 55.625 56.287 -0.072 0.000 0.811 107 K CB 1.135 33.617 32.500 -0.029 0.000 1.223 107 K HN 0.162 nan 8.250 nan 0.000 0.438 108 W N 4.987 126.292 121.300 0.008 0.000 2.190 108 W HA 0.395 5.055 4.660 0.000 0.000 0.330 108 W C -0.158 176.370 176.519 0.015 0.000 1.299 108 W CA -0.281 57.072 57.345 0.013 0.000 1.215 108 W CB 0.562 30.035 29.460 0.021 0.000 1.147 108 W HN 0.231 nan 8.180 nan 0.000 0.563 109 L N 2.769 124.145 121.223 0.255 0.000 2.434 109 L HA 0.416 4.757 4.340 0.000 0.000 0.260 109 L C -0.529 176.398 176.870 0.095 0.000 0.983 109 L CA -1.466 53.459 54.840 0.142 0.000 0.820 109 L CB 1.648 43.751 42.059 0.073 0.000 1.361 109 L HN -0.045 nan 8.230 nan 0.000 0.410 110 V N 3.182 123.080 119.914 -0.026 0.000 2.637 110 V HA 0.190 4.310 4.120 0.000 0.000 0.296 110 V C 0.260 176.316 176.094 -0.063 0.000 1.046 110 V CA -0.122 62.075 62.300 -0.170 0.000 1.066 110 V CB 1.104 32.531 31.823 -0.661 0.000 0.968 110 V HN 0.421 nan 8.190 nan 0.000 0.483 111 L N 5.271 126.500 121.223 0.010 0.000 2.325 111 L HA 0.462 4.802 4.340 0.000 0.000 0.279 111 L C -0.136 176.759 176.870 0.042 0.000 1.054 111 L CA -0.575 54.290 54.840 0.042 0.000 0.804 111 L CB 1.161 43.264 42.059 0.075 0.000 1.200 111 L HN 0.432 nan 8.230 nan 0.000 0.436 112 L N 4.050 125.292 121.223 0.033 0.000 2.485 112 L HA 0.129 4.469 4.340 0.000 0.000 0.279 112 L C 0.394 177.275 176.870 0.018 0.000 1.124 112 L CA -0.097 54.770 54.840 0.045 0.000 0.888 112 L CB -0.042 42.047 42.059 0.051 0.000 1.217 112 L HN 0.644 nan 8.230 nan 0.000 0.464 113 K N 0.000 120.418 120.400 0.031 0.000 2.780 113 K HA 0.000 4.320 4.320 0.000 0.000 0.191 113 K CA 0.000 56.263 56.287 -0.040 0.000 0.838 113 K CB 0.000 32.463 32.500 -0.061 0.000 1.064 113 K HN 0.000 nan 8.250 nan 0.000 0.543