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_C 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 0.000 174.703 174.600 0.172 0.000 1.055 6 S CA 0.000 58.289 58.200 0.148 0.000 1.107 6 S CB 0.000 63.262 63.200 0.103 0.000 0.593 7 N N 1.375 120.082 118.700 0.013 0.000 2.404 7 N HA 0.560 5.300 4.740 -0.000 0.000 0.297 7 N C -2.348 172.913 175.510 -0.416 0.000 1.163 7 N CA -1.588 51.353 53.050 -0.182 0.000 0.864 7 N CB 1.093 39.509 38.487 -0.118 0.000 1.247 7 N HN -0.157 nan 8.380 nan 0.000 0.510 8 P HA 0.000 nan 4.420 nan 0.000 0.227 8 P C 0.361 177.428 177.300 -0.389 0.000 1.161 8 P CA 0.967 63.589 63.100 -0.797 0.000 0.788 8 P CB 0.356 31.233 31.700 -1.373 0.000 0.822 9 E N 0.306 120.321 120.200 -0.308 0.000 2.047 9 E HA -0.159 4.190 4.350 -0.000 0.000 0.191 9 E C 1.758 178.288 176.600 -0.118 0.000 0.987 9 E CA 1.383 57.673 56.400 -0.184 0.000 0.799 9 E CB -0.678 28.934 29.700 -0.147 0.000 0.752 9 E HN 0.165 nan 8.360 nan 0.000 0.449 10 D N 0.053 120.394 120.400 -0.099 0.000 2.117 10 D HA -0.147 4.493 4.640 -0.000 0.000 0.197 10 D C 1.871 178.174 176.300 0.005 0.000 0.987 10 D CA 0.608 54.586 54.000 -0.036 0.000 0.829 10 D CB -0.227 40.563 40.800 -0.017 0.000 0.961 10 D HN 0.036 nan 8.370 nan 0.000 0.460 11 L N 0.668 121.888 121.223 -0.006 0.000 2.017 11 L HA -0.134 4.205 4.340 -0.000 0.000 0.208 11 L C 2.199 179.094 176.870 0.042 0.000 1.073 11 L CA 1.731 56.619 54.840 0.079 0.000 0.745 11 L CB -0.611 41.490 42.059 0.071 0.000 0.894 11 L HN -0.008 nan 8.230 nan 0.000 0.432 12 A N -0.843 121.956 122.820 -0.036 0.000 1.908 12 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 12 A C 2.330 179.931 177.584 0.028 0.000 1.181 12 A CA 2.025 54.050 52.037 -0.020 0.000 0.627 12 A CB -0.498 18.456 19.000 -0.076 0.000 0.818 12 A HN 0.456 nan 8.150 nan 0.000 0.445 13 K N -0.592 119.806 120.400 -0.004 0.000 2.057 13 K HA -0.113 4.207 4.320 -0.000 0.000 0.206 13 K C 1.727 178.333 176.600 0.011 0.000 1.050 13 K CA 1.343 57.626 56.287 -0.008 0.000 0.935 13 K CB -0.266 32.218 32.500 -0.026 0.000 0.715 13 K HN 0.401 nan 8.250 nan 0.000 0.439 14 N N 0.951 119.681 118.700 0.050 0.000 2.142 14 N HA -0.154 4.586 4.740 -0.000 0.000 0.186 14 N C 1.582 177.091 175.510 -0.002 0.000 1.023 14 N CA 0.887 53.995 53.050 0.097 0.000 0.852 14 N CB -0.502 38.125 38.487 0.232 0.000 0.998 14 N HN 0.076 nan 8.380 nan 0.000 0.424 15 F N 2.105 121.800 119.950 -0.424 0.000 2.065 15 F HA -0.230 4.297 4.527 -0.000 0.000 0.298 15 F C 2.180 177.790 175.800 -0.317 0.000 1.112 15 F CA 1.555 59.082 58.000 -0.789 0.000 1.212 15 F CB -0.855 37.723 39.000 -0.703 0.000 0.975 15 F HN -0.021 nan 8.300 nan 0.000 0.476 16 T N 0.263 114.723 114.554 -0.157 0.000 2.708 16 T HA -0.243 4.107 4.350 -0.000 0.000 0.266 16 T C 1.982 176.665 174.700 -0.029 0.000 1.037 16 T CA 1.722 63.751 62.100 -0.119 0.000 1.146 16 T CB -0.376 68.494 68.868 0.003 0.000 0.865 16 T HN 0.224 nan 8.240 nan 0.000 0.435 17 K N 0.803 121.183 120.400 -0.032 0.000 2.020 17 K HA -0.193 4.127 4.320 -0.000 0.000 0.212 17 K C 1.923 178.536 176.600 0.021 0.000 1.050 17 K CA 1.861 58.152 56.287 0.007 0.000 0.929 17 K CB -0.147 32.355 32.500 0.003 0.000 0.714 17 K HN 0.168 nan 8.250 nan 0.000 0.443 18 D N 0.469 120.846 120.400 -0.039 0.000 2.218 18 D HA -0.137 4.503 4.640 -0.000 0.000 0.204 18 D C 1.667 177.885 176.300 -0.137 0.000 0.976 18 D CA 0.582 54.559 54.000 -0.038 0.000 0.853 18 D CB -0.045 40.784 40.800 0.048 0.000 0.939 18 D HN 0.116 nan 8.370 nan 0.000 0.481 19 L N -0.323 120.724 121.223 -0.294 0.000 2.353 19 L HA -0.133 4.207 4.340 -0.000 0.000 0.220 19 L C 1.040 177.674 176.870 -0.394 0.000 1.133 19 L CA 1.367 55.962 54.840 -0.408 0.000 0.798 19 L CB -0.492 41.226 42.059 -0.569 0.000 0.922 19 L HN 0.094 nan 8.230 nan 0.000 0.445 20 Y N -2.457 117.778 120.300 -0.108 0.000 2.467 20 Y HA 0.094 4.644 4.550 -0.000 0.000 0.250 20 Y C 2.354 178.243 175.900 -0.018 0.000 1.155 20 Y CA 0.461 58.541 58.100 -0.033 0.000 1.249 20 Y CB -0.058 38.405 38.460 0.004 0.000 1.146 20 Y HN 0.225 nan 8.280 nan 0.000 0.524 21 S N -1.209 114.530 115.700 0.064 0.000 2.446 21 S HA 0.175 4.645 4.470 -0.000 0.000 0.225 21 S C 1.909 176.522 174.600 0.023 0.000 1.016 21 S CA 0.843 59.071 58.200 0.047 0.000 0.943 21 S CB -0.140 63.082 63.200 0.035 0.000 0.786 21 S HN 0.552 nan 8.310 nan 0.000 0.508 22 G N 0.552 109.347 108.800 -0.009 0.000 2.144 22 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.218 22 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.218 22 G C -0.381 174.511 174.900 -0.014 0.000 0.988 22 G CA 0.072 45.162 45.100 -0.016 0.000 0.659 22 G HN 0.718 nan 8.290 nan 0.000 0.522 23 D N -0.539 119.855 120.400 -0.010 0.000 2.471 23 D HA 0.645 5.285 4.640 -0.000 0.000 0.245 23 D C 1.508 177.811 176.300 0.005 0.000 1.116 23 D CA 0.219 54.221 54.000 0.003 0.000 0.853 23 D CB 0.974 41.786 40.800 0.020 0.000 1.123 23 D HN -0.081 nan 8.370 nan 0.000 0.540 24 T N 1.171 115.726 114.554 0.001 0.000 2.821 24 T HA -0.129 4.221 4.350 -0.000 0.000 0.267 24 T C 2.000 176.721 174.700 0.037 0.000 1.046 24 T CA 0.657 62.761 62.100 0.007 0.000 1.139 24 T CB 0.061 68.927 68.868 -0.003 0.000 0.871 24 T HN 0.150 nan 8.240 nan 0.000 0.454 25 K N 1.382 121.803 120.400 0.034 0.000 2.063 25 K HA -0.066 4.253 4.320 -0.000 0.000 0.208 25 K C 2.923 179.563 176.600 0.066 0.000 1.048 25 K CA 1.284 57.596 56.287 0.042 0.000 0.928 25 K CB -0.932 31.584 32.500 0.027 0.000 0.713 25 K HN 0.434 nan 8.250 nan 0.000 0.442 26 S N 0.013 115.759 115.700 0.077 0.000 2.353 26 S HA -0.071 4.399 4.470 -0.000 0.000 0.222 26 S C 1.401 176.165 174.600 0.273 0.000 1.035 26 S CA 1.179 59.456 58.200 0.128 0.000 1.025 26 S CB -0.314 62.962 63.200 0.126 0.000 0.902 26 S HN 0.272 nan 8.310 nan 0.000 0.440 30 Y N 2.298 122.670 120.300 0.119 0.000 2.420 30 Y HA 0.510 5.060 4.550 -0.000 0.000 0.292 30 Y C 1.029 176.930 175.900 0.001 0.000 1.119 30 Y CA 0.124 58.272 58.100 0.080 0.000 1.229 30 Y CB 0.073 38.617 38.460 0.140 0.000 1.026 30 Y HN 0.298 nan 8.280 nan 0.000 0.554 31 I N 1.026 121.707 120.570 0.185 0.000 2.365 31 I HA 0.031 4.201 4.170 -0.000 0.000 0.291 31 I C -0.224 175.927 176.117 0.056 0.000 1.004 31 I CA -0.600 60.749 61.300 0.083 0.000 1.311 31 I CB 0.652 38.719 38.000 0.111 0.000 1.401 31 I HN -0.051 nan 8.210 nan 0.000 0.491 32 D N 7.261 127.680 120.400 0.032 0.000 2.344 32 D HA 0.130 4.770 4.640 -0.000 0.000 0.253 32 D C 0.316 176.630 176.300 0.024 0.000 1.255 32 D CA 0.253 54.267 54.000 0.025 0.000 0.894 32 D CB 0.807 41.617 40.800 0.017 0.000 1.067 32 D HN 0.420 nan 8.370 nan 0.000 0.492 33 L N 2.851 124.090 121.223 0.026 0.000 2.741 33 L HA 0.074 4.414 4.340 -0.000 0.000 0.237 33 L C 1.979 178.861 176.870 0.021 0.000 1.178 33 L CA -0.189 54.667 54.840 0.026 0.000 0.973 33 L CB 0.084 42.163 42.059 0.032 0.000 1.255 33 L HN 0.246 nan 8.230 nan 0.000 0.498 34 S N 0.693 116.401 115.700 0.014 0.000 2.420 34 S HA -0.251 4.219 4.470 -0.000 0.000 0.237 34 S C 2.130 176.735 174.600 0.010 0.000 1.023 34 S CA 1.858 60.063 58.200 0.009 0.000 0.991 34 S CB -0.183 63.018 63.200 0.002 0.000 0.792 34 S HN 0.720 nan 8.310 nan 0.000 0.488 35 E N 0.609 120.816 120.200 0.012 0.000 2.511 35 E HA 0.514 4.864 4.350 -0.000 0.000 0.196 35 E C 0.690 177.303 176.600 0.023 0.000 1.066 35 E CA 0.558 56.966 56.400 0.013 0.000 0.871 35 E CB -0.512 29.194 29.700 0.010 0.000 0.863 35 E HN 0.662 nan 8.360 nan 0.000 0.520 36 A N 0.683 123.520 122.820 0.029 0.000 2.409 36 A HA 0.390 4.710 4.320 -0.000 0.000 0.267 36 A C 1.359 178.960 177.584 0.028 0.000 1.127 36 A CA -0.032 52.028 52.037 0.038 0.000 0.795 36 A CB 0.506 19.533 19.000 0.046 0.000 1.061 36 A HN 0.146 nan 8.150 nan 0.000 0.502 37 K N 1.017 121.433 120.400 0.026 0.000 2.432 37 K HA 0.126 4.445 4.320 -0.000 0.000 0.196 37 K C 0.841 177.452 176.600 0.018 0.000 1.038 37 K CA 0.899 57.196 56.287 0.017 0.000 0.986 37 K CB -0.485 32.023 32.500 0.012 0.000 0.782 37 K HN 1.292 nan 8.250 nan 0.000 0.485 38 S N -1.232 114.483 115.700 0.026 0.000 2.611 38 S HA 0.318 4.788 4.470 -0.000 0.000 0.268 38 S C -0.403 174.218 174.600 0.035 0.000 1.156 38 S CA -0.600 57.615 58.200 0.025 0.000 0.817 38 S CB 1.330 64.542 63.200 0.020 0.000 1.122 38 S HN -0.062 nan 8.310 nan 0.000 0.466 39 D N 1.142 121.560 120.400 0.031 0.000 2.144 39 D HA 0.053 4.692 4.640 -0.000 0.000 0.199 39 D C 2.331 178.660 176.300 0.049 0.000 0.984 39 D CA 2.111 56.133 54.000 0.036 0.000 0.834 39 D CB -0.687 40.130 40.800 0.028 0.000 0.955 39 D HN 0.820 nan 8.370 nan 0.000 0.465 40 E N 1.183 121.409 120.200 0.045 0.000 2.038 40 E HA -0.269 4.081 4.350 -0.000 0.000 0.195 40 E C 1.943 178.601 176.600 0.097 0.000 1.000 40 E CA 1.715 58.148 56.400 0.056 0.000 0.803 40 E CB -1.013 28.705 29.700 0.030 0.000 0.750 40 E HN 0.495 nan 8.360 nan 0.000 0.448 41 E N -0.014 120.239 120.200 0.088 0.000 2.070 41 E HA -0.257 4.093 4.350 -0.000 0.000 0.197 41 E C 2.341 179.047 176.600 0.178 0.000 1.004 41 E CA 1.784 58.268 56.400 0.140 0.000 0.805 41 E CB -0.076 29.678 29.700 0.090 0.000 0.744 41 E HN 0.517 nan 8.360 nan 0.000 0.451 42 K N -0.637 119.827 120.400 0.107 0.000 2.097 42 K HA -0.077 4.243 4.320 -0.000 0.000 0.205 42 K C 2.269 178.913 176.600 0.072 0.000 1.050 42 K CA 1.493 57.827 56.287 0.078 0.000 0.938 42 K CB -0.110 32.421 32.500 0.052 0.000 0.718 42 K HN 0.081 nan 8.250 nan 0.000 0.442 43 T N 1.247 115.853 114.554 0.086 0.000 2.684 43 T HA -0.178 4.171 4.350 -0.000 0.000 0.267 43 T C 1.439 176.198 174.700 0.099 0.000 1.036 43 T CA 1.413 63.560 62.100 0.078 0.000 1.148 43 T CB -0.336 68.579 68.868 0.078 0.000 0.863 43 T HN 0.231 nan 8.240 nan 0.000 0.436 44 F N 1.799 121.756 119.950 0.011 0.000 2.095 44 F HA -0.138 4.389 4.527 -0.000 0.000 0.298 44 F C 2.209 178.018 175.800 0.014 0.000 1.104 44 F CA 0.840 58.846 58.000 0.010 0.000 1.232 44 F CB -0.846 38.158 39.000 0.008 0.000 0.987 44 F HN -0.081 nan 8.300 nan 0.000 0.475 45 V N -0.431 119.360 119.914 -0.205 0.000 2.255 45 V HA -0.326 3.794 4.120 -0.000 0.000 0.247 45 V C 2.734 178.710 176.094 -0.196 0.000 1.051 45 V CA 2.251 64.388 62.300 -0.272 0.000 1.018 45 V CB -1.058 30.726 31.823 -0.065 0.000 0.641 45 V HN 0.542 nan 8.190 nan 0.000 0.445 46 S N -0.756 114.892 115.700 -0.086 0.000 2.382 46 S HA -0.215 4.255 4.470 -0.000 0.000 0.228 46 S C 1.717 176.279 174.600 -0.064 0.000 1.027 46 S CA 1.730 59.901 58.200 -0.047 0.000 0.991 46 S CB -0.422 62.774 63.200 -0.006 0.000 0.823 46 S HN 0.662 nan 8.310 nan 0.000 0.469 47 D N 0.672 121.026 120.400 -0.077 0.000 2.183 47 D HA -0.016 4.624 4.640 -0.000 0.000 0.203 47 D C 2.166 178.400 176.300 -0.109 0.000 0.969 47 D CA 0.656 54.617 54.000 -0.065 0.000 0.842 47 D CB -0.234 40.553 40.800 -0.021 0.000 0.957 47 D HN 0.276 nan 8.370 nan 0.000 0.484 48 K N 0.399 120.672 120.400 -0.212 0.000 2.148 48 K HA -0.019 4.301 4.320 -0.000 0.000 0.204 48 K C 2.153 178.668 176.600 -0.140 0.000 1.050 48 K CA 0.274 56.428 56.287 -0.221 0.000 0.942 48 K CB -0.233 32.026 32.500 -0.403 0.000 0.724 48 K HN 0.275 nan 8.250 nan 0.000 0.446 49 I N 1.071 121.570 120.570 -0.117 0.000 2.406 49 I HA -0.115 4.055 4.170 -0.000 0.000 0.249 49 I C 2.207 178.282 176.117 -0.069 0.000 1.122 49 I CA 1.573 62.830 61.300 -0.072 0.000 1.431 49 I CB -1.542 36.440 38.000 -0.030 0.000 1.087 49 I HN 0.276 nan 8.210 nan 0.000 0.424 50 T N 1.136 115.654 114.554 -0.059 0.000 2.759 50 T HA -0.243 4.107 4.350 -0.000 0.000 0.269 50 T C 2.219 176.885 174.700 -0.057 0.000 1.042 50 T CA 2.030 64.100 62.100 -0.051 0.000 1.140 50 T CB -0.539 68.308 68.868 -0.035 0.000 0.864 50 T HN 0.579 nan 8.240 nan 0.000 0.455 51 Q N 0.770 120.534 119.800 -0.061 0.000 2.050 51 Q HA -0.076 4.264 4.340 -0.000 0.000 0.202 51 Q C 2.673 178.632 176.000 -0.069 0.000 0.980 51 Q CA 1.844 57.614 55.803 -0.056 0.000 0.840 51 Q CB -1.342 27.365 28.738 -0.052 0.000 0.898 51 Q HN 0.527 nan 8.270 nan 0.000 0.424 52 V N 0.285 120.148 119.914 -0.084 0.000 2.307 52 V HA -0.231 3.889 4.120 -0.000 0.000 0.245 52 V C 2.507 178.510 176.094 -0.151 0.000 1.045 52 V CA 1.732 63.967 62.300 -0.108 0.000 1.024 52 V CB -0.483 31.275 31.823 -0.108 0.000 0.651 52 V HN 0.531 nan 8.190 nan 0.000 0.449 53 V N 0.247 120.074 119.914 -0.145 0.000 2.295 53 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 53 V C 2.717 178.735 176.094 -0.128 0.000 1.049 53 V CA 2.134 64.335 62.300 -0.165 0.000 1.024 53 V CB -1.042 30.708 31.823 -0.121 0.000 0.648 53 V HN 0.568 nan 8.190 nan 0.000 0.447 54 A N -0.838 121.930 122.820 -0.086 0.000 1.908 54 A HA -0.299 4.021 4.320 -0.000 0.000 0.218 54 A C 2.228 179.774 177.584 -0.063 0.000 1.181 54 A CA 2.152 54.153 52.037 -0.060 0.000 0.627 54 A CB -0.566 18.408 19.000 -0.044 0.000 0.818 54 A HN 0.619 nan 8.150 nan 0.000 0.445 55 E N -0.365 119.790 120.200 -0.074 0.000 2.058 55 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 55 E C 1.798 178.351 176.600 -0.077 0.000 0.997 55 E CA 1.457 57.817 56.400 -0.067 0.000 0.801 55 E CB -0.093 29.567 29.700 -0.067 0.000 0.746 55 E HN 0.583 nan 8.360 nan 0.000 0.450 56 N N -0.004 118.606 118.700 -0.149 0.000 2.216 56 N HA -0.083 4.656 4.740 -0.000 0.000 0.183 56 N C 1.515 177.003 175.510 -0.037 0.000 1.017 56 N CA 1.126 54.048 53.050 -0.214 0.000 0.861 56 N CB -0.354 37.696 38.487 -0.729 0.000 0.986 56 N HN 0.170 nan 8.380 nan 0.000 0.428 57 A N 1.008 123.797 122.820 -0.052 0.000 1.902 57 A HA 0.020 4.340 4.320 -0.000 0.000 0.217 57 A C 2.341 179.944 177.584 0.031 0.000 1.181 57 A CA 1.925 53.978 52.037 0.027 0.000 0.623 57 A CB -0.868 18.128 19.000 -0.005 0.000 0.818 57 A HN 0.297 nan 8.150 nan 0.000 0.443 58 A N -0.181 122.637 122.820 -0.004 0.000 1.902 58 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 58 A C 2.132 179.701 177.584 -0.025 0.000 1.181 58 A CA 2.089 54.118 52.037 -0.013 0.000 0.623 58 A CB -0.471 18.515 19.000 -0.023 0.000 0.818 58 A HN 0.582 nan 8.150 nan 0.000 0.443 59 K N -0.283 120.101 120.400 -0.027 0.000 2.026 59 K HA -0.095 4.225 4.320 -0.000 0.000 0.208 59 K C 2.188 178.693 176.600 -0.159 0.000 1.048 59 K CA 1.349 57.586 56.287 -0.084 0.000 0.929 59 K CB -0.400 32.072 32.500 -0.048 0.000 0.713 59 K HN 0.335 nan 8.250 nan 0.000 0.439 60 A N 1.716 124.536 122.820 0.001 0.000 1.873 60 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 60 A C 2.102 179.681 177.584 -0.008 0.000 1.193 60 A CA 2.201 54.272 52.037 0.056 0.000 0.629 60 A CB -0.717 18.483 19.000 0.333 0.000 0.826 60 A HN 0.479 nan 8.150 nan 0.000 0.447 61 K N -0.252 120.156 120.400 0.014 0.000 2.032 61 K HA -0.147 4.173 4.320 -0.000 0.000 0.209 61 K C 1.309 177.888 176.600 -0.035 0.000 1.048 61 K CA 0.829 57.116 56.287 0.000 0.000 0.927 61 K CB -0.175 32.328 32.500 0.006 0.000 0.712 61 K HN 0.467 nan 8.250 nan 0.000 0.441 65 G N -0.976 107.873 108.800 0.082 0.000 2.663 65 G HA2 0.202 4.162 3.960 -0.000 0.000 0.686 65 G HA3 0.202 4.162 3.960 -0.000 0.000 0.686 65 G C -0.454 174.564 174.900 0.198 0.000 1.288 65 G CA -0.327 44.844 45.100 0.118 0.000 0.836 65 G HN 1.109 nan 8.290 nan 0.000 0.584 66 V N 1.373 121.351 119.914 0.107 0.000 2.530 66 V HA 0.373 4.493 4.120 -0.000 0.000 0.282 66 V C 1.668 177.719 176.094 -0.070 0.000 1.048 66 V CA 1.092 63.356 62.300 -0.059 0.000 0.997 66 V CB 1.426 33.134 31.823 -0.191 0.000 0.987 66 V HN 1.007 nan 8.190 nan 0.000 0.477 67 K N 2.980 123.314 120.400 -0.111 0.000 2.168 67 K HA 0.107 4.427 4.320 -0.000 0.000 0.201 67 K C 0.295 176.831 176.600 -0.106 0.000 1.049 67 K CA 0.778 57.017 56.287 -0.079 0.000 0.974 67 K CB 0.372 32.837 32.500 -0.059 0.000 0.792 67 K HN 0.782 nan 8.250 nan 0.000 0.463 68 D N -1.255 119.045 120.400 -0.167 0.000 2.653 68 D HA 0.363 5.003 4.640 -0.000 0.000 0.258 68 D C -1.726 174.448 176.300 -0.210 0.000 1.252 68 D CA -0.558 53.351 54.000 -0.151 0.000 0.777 68 D CB 1.428 42.160 40.800 -0.113 0.000 1.339 68 D HN 0.059 nan 8.370 nan 0.000 0.422 69 I N 1.666 122.137 120.570 -0.164 0.000 2.499 69 I HA 0.388 4.558 4.170 -0.000 0.000 0.288 69 I C -0.532 175.514 176.117 -0.117 0.000 1.048 69 I CA -0.426 60.773 61.300 -0.168 0.000 1.062 69 I CB 1.977 39.887 38.000 -0.149 0.000 1.238 69 I HN 0.202 nan 8.210 nan 0.000 0.426 70 Q N 5.154 124.886 119.800 -0.113 0.000 2.456 70 Q HA 0.630 4.970 4.340 -0.000 0.000 0.284 70 Q C -1.275 174.676 176.000 -0.082 0.000 1.061 70 Q CA -0.885 54.865 55.803 -0.088 0.000 0.799 70 Q CB 3.574 32.263 28.738 -0.083 0.000 1.445 70 Q HN 0.501 nan 8.270 nan 0.000 0.411 71 I N 1.492 122.018 120.570 -0.073 0.000 2.331 71 I HA 0.140 4.310 4.170 -0.000 0.000 0.292 71 I C 0.641 176.719 176.117 -0.065 0.000 0.998 71 I CA 0.069 61.325 61.300 -0.073 0.000 1.267 71 I CB 1.184 39.137 38.000 -0.077 0.000 1.386 71 I HN 0.720 nan 8.210 nan 0.000 0.476 72 E N 4.113 124.275 120.200 -0.063 0.000 2.307 72 E HA 0.106 4.456 4.350 -0.000 0.000 0.195 72 E C -0.321 176.247 176.600 -0.053 0.000 0.975 72 E CA 0.491 56.859 56.400 -0.053 0.000 0.878 72 E CB 0.579 30.251 29.700 -0.047 0.000 0.845 72 E HN 0.613 nan 8.360 nan 0.000 0.488 73 E N 0.516 120.678 120.200 -0.064 0.000 2.308 73 E HA 0.372 4.722 4.350 -0.000 0.000 0.275 73 E C -1.179 175.370 176.600 -0.085 0.000 0.890 73 E CA -0.477 55.884 56.400 -0.066 0.000 0.754 73 E CB 2.377 32.039 29.700 -0.063 0.000 1.207 73 E HN -0.149 nan 8.360 nan 0.000 0.426 74 K N 1.429 121.782 120.400 -0.078 0.000 2.471 74 K HA 0.494 4.814 4.320 -0.000 0.000 0.252 74 K C -1.280 175.277 176.600 -0.072 0.000 0.938 74 K CA -0.667 55.566 56.287 -0.090 0.000 0.796 74 K CB 2.353 34.802 32.500 -0.085 0.000 1.161 74 K HN 0.298 nan 8.250 nan 0.000 0.425 75 T N 3.601 118.109 114.554 -0.077 0.000 2.930 75 T HA 0.515 4.865 4.350 -0.000 0.000 0.313 75 T C -0.530 174.151 174.700 -0.033 0.000 1.019 75 T CA -0.516 61.559 62.100 -0.043 0.000 1.004 75 T CB 0.213 69.064 68.868 -0.028 0.000 0.987 75 T HN 0.385 nan 8.240 nan 0.000 0.456 76 I N 4.122 124.682 120.570 -0.016 0.000 2.607 76 I HA 0.479 4.649 4.170 -0.000 0.000 0.290 76 I C -0.552 175.598 176.117 0.056 0.000 1.129 76 I CA -0.986 60.315 61.300 0.002 0.000 1.042 76 I CB 2.284 40.241 38.000 -0.072 0.000 1.242 76 I HN 0.563 nan 8.210 nan 0.000 0.421 77 N N 3.014 121.790 118.700 0.126 0.000 3.294 77 N HA 0.278 5.018 4.740 -0.000 0.000 0.355 77 N C 0.703 176.338 175.510 0.209 0.000 1.497 77 N CA -0.492 52.636 53.050 0.130 0.000 0.707 77 N CB 0.314 38.856 38.487 0.092 0.000 1.732 77 N HN 0.238 nan 8.380 nan 0.000 0.640 78 K N -1.255 119.230 120.400 0.143 0.000 2.089 78 K HA -0.213 4.107 4.320 -0.000 0.000 0.210 78 K C 0.454 177.109 176.600 0.092 0.000 1.048 78 K CA 2.235 58.597 56.287 0.125 0.000 0.926 78 K CB -1.616 30.913 32.500 0.049 0.000 0.714 78 K HN 0.906 nan 8.250 nan 0.000 0.448 79 D N -1.012 119.423 120.400 0.058 0.000 2.527 79 D HA 0.156 4.796 4.640 -0.000 0.000 0.224 79 D C -0.113 176.179 176.300 -0.013 0.000 1.217 79 D CA 0.141 54.056 54.000 -0.141 0.000 0.819 79 D CB 0.286 41.005 40.800 -0.135 0.000 1.061 79 D HN 0.543 nan 8.370 nan 0.000 0.515 80 S N -1.169 114.715 115.700 0.307 0.000 2.547 80 S HA 0.846 5.316 4.470 -0.000 0.000 0.270 80 S C -1.151 173.661 174.600 0.353 0.000 1.150 80 S CA -0.705 57.713 58.200 0.363 0.000 0.850 80 S CB 1.899 65.211 63.200 0.187 0.000 1.118 80 S HN 0.605 nan 8.310 nan 0.000 0.461 81 A N 1.186 124.165 122.820 0.265 0.000 2.574 81 A HA 0.852 5.172 4.320 -0.000 0.000 0.297 81 A C -1.222 176.354 177.584 -0.014 0.000 1.062 81 A CA -0.794 51.279 52.037 0.060 0.000 0.686 81 A CB 1.840 20.761 19.000 -0.131 0.000 1.285 81 A HN 0.942 nan 8.150 nan 0.000 0.403 82 K N 2.131 122.452 120.400 -0.131 0.000 2.471 82 K HA 0.766 5.086 4.320 -0.000 0.000 0.252 82 K C -1.890 174.534 176.600 -0.294 0.000 0.938 82 K CA -0.457 55.613 56.287 -0.361 0.000 0.796 82 K CB 1.116 33.397 32.500 -0.365 0.000 1.161 82 K HN 0.656 nan 8.250 nan 0.000 0.425 83 I N 4.103 124.474 120.570 -0.331 0.000 2.534 83 I HA 0.292 4.462 4.170 -0.000 0.000 0.286 83 I C -0.636 175.369 176.117 -0.186 0.000 1.094 83 I CA -0.849 60.323 61.300 -0.213 0.000 1.055 83 I CB 2.067 39.961 38.000 -0.178 0.000 1.225 83 I HN 0.559 nan 8.210 nan 0.000 0.435 84 R N 6.040 126.457 120.500 -0.139 0.000 2.202 84 R HA 0.559 4.899 4.340 -0.000 0.000 0.334 84 R C -1.342 174.911 176.300 -0.078 0.000 1.036 84 R CA -0.334 55.706 56.100 -0.100 0.000 0.878 84 R CB 0.968 31.222 30.300 -0.077 0.000 1.067 84 R HN 0.458 nan 8.270 nan 0.000 0.457 85 V N 6.394 126.272 119.914 -0.059 0.000 2.394 85 V HA 0.267 4.387 4.120 -0.000 0.000 0.282 85 V C -0.302 175.756 176.094 -0.059 0.000 1.031 85 V CA -0.883 61.384 62.300 -0.055 0.000 0.881 85 V CB 1.294 33.097 31.823 -0.033 0.000 0.982 85 V HN 0.609 nan 8.190 nan 0.000 0.451 86 L N 6.515 127.687 121.223 -0.086 0.000 2.282 86 L HA 0.605 4.945 4.340 -0.000 0.000 0.288 86 L C -0.327 176.429 176.870 -0.191 0.000 1.033 86 L CA 0.169 54.943 54.840 -0.111 0.000 0.807 86 L CB 1.640 43.641 42.059 -0.097 0.000 1.209 86 L HN 0.458 nan 8.230 nan 0.000 0.423 87 V N 6.575 126.319 119.914 -0.283 0.000 2.370 87 V HA 0.402 4.522 4.120 -0.000 0.000 0.283 87 V C -0.243 175.472 176.094 -0.632 0.000 1.023 87 V CA -0.541 61.428 62.300 -0.552 0.000 0.857 87 V CB 1.399 32.719 31.823 -0.839 0.000 0.985 87 V HN 0.530 nan 8.190 nan 0.000 0.443 88 L N 6.036 126.934 121.223 -0.541 0.000 2.282 88 L HA 0.579 4.919 4.340 -0.000 0.000 0.288 88 L C -0.439 176.156 176.870 -0.458 0.000 1.033 88 L CA 0.264 54.878 54.840 -0.377 0.000 0.807 88 L CB 0.818 42.757 42.059 -0.199 0.000 1.209 88 L HN 0.384 nan 8.230 nan 0.000 0.423 89 F N 1.116 121.009 119.950 -0.095 0.000 2.440 89 F HA 0.386 4.913 4.527 -0.000 0.000 0.328 89 F C 1.544 177.310 175.800 -0.057 0.000 1.070 89 F CA -0.599 57.349 58.000 -0.087 0.000 1.011 89 F CB 0.822 39.776 39.000 -0.076 0.000 1.226 89 F HN 0.427 nan 8.300 nan 0.000 0.491 90 N N 1.106 119.908 118.700 0.171 0.000 2.520 90 N HA -0.144 4.595 4.740 -0.000 0.000 0.185 90 N C 1.113 176.660 175.510 0.063 0.000 1.068 90 N CA 0.613 53.711 53.050 0.079 0.000 0.911 90 N CB -0.338 38.183 38.487 0.056 0.000 0.961 90 N HN 0.565 nan 8.380 nan 0.000 0.446 91 N N 0.355 119.101 118.700 0.077 0.000 2.383 91 N HA -0.079 4.661 4.740 -0.000 0.000 0.192 91 N C -0.040 175.497 175.510 0.044 0.000 1.141 91 N CA 0.359 53.432 53.050 0.039 0.000 0.851 91 N CB 0.081 38.572 38.487 0.006 0.000 0.976 91 N HN -0.085 nan 8.380 nan 0.000 0.465 92 D N -1.724 118.715 120.400 0.063 0.000 3.006 92 D HA -0.167 4.473 4.640 -0.000 0.000 0.205 92 D C -1.087 175.249 176.300 0.060 0.000 1.075 92 D CA 0.591 54.619 54.000 0.047 0.000 1.000 92 D CB -1.571 39.244 40.800 0.024 0.000 1.097 92 D HN 0.366 nan 8.370 nan 0.000 0.426 93 N N 0.874 119.635 118.700 0.101 0.000 2.524 93 N HA 0.453 5.192 4.740 -0.000 0.000 0.283 93 N C -0.225 175.405 175.510 0.201 0.000 1.142 93 N CA -0.095 53.028 53.050 0.121 0.000 0.984 93 N CB 0.643 39.194 38.487 0.107 0.000 1.155 93 N HN 0.163 nan 8.380 nan 0.000 0.467 94 N N 0.732 119.513 118.700 0.135 0.000 2.328 94 N HA 0.440 5.180 4.740 -0.000 0.000 0.299 94 N C -0.918 174.658 175.510 0.110 0.000 1.179 94 N CA -0.495 52.599 53.050 0.074 0.000 0.793 94 N CB 1.821 40.301 38.487 -0.012 0.000 1.366 94 N HN 0.392 nan 8.380 nan 0.000 0.493 95 Q N -0.054 119.779 119.800 0.055 0.000 2.345 95 Q HA 0.621 4.961 4.340 -0.000 0.000 0.275 95 Q C -1.150 174.861 176.000 0.019 0.000 1.063 95 Q CA -0.863 54.998 55.803 0.096 0.000 0.819 95 Q CB 2.515 31.398 28.738 0.241 0.000 1.356 95 Q HN 0.740 nan 8.270 nan 0.000 0.418 96 S N 0.147 115.867 115.700 0.034 0.000 2.595 96 S HA 0.883 5.353 4.470 -0.000 0.000 0.281 96 S C -0.949 173.673 174.600 0.036 0.000 1.117 96 S CA -0.656 57.551 58.200 0.012 0.000 0.873 96 S CB 2.327 65.520 63.200 -0.012 0.000 1.108 96 S HN 0.503 nan 8.310 nan 0.000 0.477 97 S N 0.656 116.373 115.700 0.028 0.000 2.567 97 S HA 0.498 4.967 4.470 -0.000 0.000 0.270 97 S C -1.960 172.647 174.600 0.011 0.000 1.152 97 S CA -0.782 57.444 58.200 0.043 0.000 0.835 97 S CB 1.093 64.342 63.200 0.081 0.000 1.115 97 S HN 0.754 nan 8.310 nan 0.000 0.459 98 N N 1.445 120.147 118.700 0.003 0.000 2.497 98 N HA 0.356 5.095 4.740 -0.000 0.000 0.271 98 N C -0.903 174.559 175.510 -0.079 0.000 1.142 98 N CA -0.021 52.953 53.050 -0.126 0.000 0.965 98 N CB 1.329 39.675 38.487 -0.236 0.000 1.077 98 N HN 0.395 nan 8.380 nan 0.000 0.462 99 V N 3.945 123.759 119.914 -0.167 0.000 2.398 99 V HA 0.416 4.536 4.120 -0.000 0.000 0.286 99 V C -0.306 175.638 176.094 -0.251 0.000 1.026 99 V CA -0.608 61.647 62.300 -0.075 0.000 0.868 99 V CB 0.257 32.065 31.823 -0.024 0.000 0.982 99 V HN 0.386 nan 8.190 nan 0.000 0.443 100 F N 5.434 125.366 119.950 -0.029 0.000 2.422 100 F HA 0.806 5.333 4.527 -0.000 0.000 0.333 100 F C -0.066 175.720 175.800 -0.024 0.000 1.095 100 F CA -0.642 57.350 58.000 -0.014 0.000 1.038 100 F CB 1.488 40.490 39.000 0.003 0.000 1.156 100 F HN 0.206 nan 8.300 nan 0.000 0.483 101 L N 1.928 123.277 121.223 0.211 0.000 2.465 101 L HA 0.873 5.213 4.340 -0.000 0.000 0.257 101 L C -0.897 176.178 176.870 0.342 0.000 0.988 101 L CA -0.675 54.300 54.840 0.225 0.000 0.827 101 L CB 2.211 44.383 42.059 0.188 0.000 1.397 101 L HN 0.722 nan 8.230 nan 0.000 0.410 102 A N 1.090 124.098 122.820 0.314 0.000 2.539 102 A HA 0.754 5.074 4.320 -0.000 0.000 0.296 102 A C -1.420 176.096 177.584 -0.113 0.000 1.073 102 A CA -0.665 51.459 52.037 0.145 0.000 0.700 102 A CB 1.936 20.966 19.000 0.050 0.000 1.296 102 A HN 0.558 nan 8.150 nan 0.000 0.405 103 K N 1.549 121.594 120.400 -0.592 0.000 2.293 103 K HA 0.502 4.822 4.320 -0.000 0.000 0.267 103 K C -1.108 175.239 176.600 -0.420 0.000 1.010 103 K CA -0.168 55.589 56.287 -0.882 0.000 0.875 103 K CB 0.568 32.133 32.500 -1.559 0.000 1.106 103 K HN 0.628 nan 8.250 nan 0.000 0.450 104 K N 2.691 122.925 120.400 -0.276 0.000 2.427 104 K HA 0.132 4.452 4.320 -0.000 0.000 0.252 104 K C -1.016 175.497 176.600 -0.145 0.000 0.931 104 K CA -0.701 55.485 56.287 -0.168 0.000 0.793 104 K CB 1.602 34.040 32.500 -0.103 0.000 1.211 104 K HN 0.654 nan 8.250 nan 0.000 0.426 105 D N 2.339 122.670 120.400 -0.114 0.000 2.723 105 D HA -0.209 4.431 4.640 -0.000 0.000 0.236 105 D C -0.434 175.811 176.300 -0.093 0.000 1.138 105 D CA 1.258 55.207 54.000 -0.084 0.000 0.676 105 D CB -0.574 40.190 40.800 -0.059 0.000 1.069 105 D HN 0.837 nan 8.370 nan 0.000 0.430 106 R N -4.228 116.195 120.500 -0.128 0.000 3.977 106 R HA -0.243 4.097 4.340 -0.000 0.000 0.428 106 R C 0.616 176.836 176.300 -0.134 0.000 1.079 106 R CA 1.988 58.013 56.100 -0.124 0.000 1.269 106 R CB -2.331 27.932 30.300 -0.063 0.000 1.856 106 R HN 0.602 nan 8.270 nan 0.000 0.551 107 K N 0.833 121.146 120.400 -0.144 0.000 2.270 107 K HA 0.475 4.794 4.320 -0.000 0.000 0.255 107 K C -0.981 175.537 176.600 -0.136 0.000 0.936 107 K CA -0.408 55.836 56.287 -0.072 0.000 0.809 107 K CB 0.572 33.067 32.500 -0.008 0.000 1.131 107 K HN 0.220 nan 8.250 nan 0.000 0.427 108 W N 1.662 122.968 121.300 0.009 0.000 2.238 108 W HA 0.577 5.237 4.660 0.000 0.000 0.321 108 W C 0.134 176.661 176.519 0.013 0.000 1.293 108 W CA -0.141 57.210 57.345 0.010 0.000 1.204 108 W CB 0.645 30.113 29.460 0.013 0.000 1.167 108 W HN 0.461 nan 8.180 nan 0.000 0.553 109 L N 2.964 124.320 121.223 0.223 0.000 2.371 109 L HA 0.534 4.874 4.340 -0.000 0.000 0.262 109 L C -0.276 176.650 176.870 0.093 0.000 1.006 109 L CA -1.557 53.362 54.840 0.132 0.000 0.818 109 L CB 1.469 43.567 42.059 0.065 0.000 1.354 109 L HN -0.031 nan 8.230 nan 0.000 0.415 110 V N 2.756 122.655 119.914 -0.025 0.000 2.715 110 V HA 0.198 4.318 4.120 -0.000 0.000 0.299 110 V C 0.300 176.359 176.094 -0.058 0.000 1.054 110 V CA -0.189 62.011 62.300 -0.167 0.000 1.077 110 V CB 1.110 32.547 31.823 -0.643 0.000 0.972 110 V HN 0.423 nan 8.190 nan 0.000 0.484 111 L N 4.716 125.938 121.223 -0.000 0.000 2.360 111 L HA 0.520 4.860 4.340 -0.000 0.000 0.271 111 L C -0.248 176.630 176.870 0.013 0.000 1.057 111 L CA -0.667 54.184 54.840 0.018 0.000 0.803 111 L CB 1.219 43.302 42.059 0.040 0.000 1.207 111 L HN 0.407 nan 8.230 nan 0.000 0.445 112 L N 2.383 123.608 121.223 0.003 0.000 2.367 112 L HA 0.240 4.580 4.340 -0.000 0.000 0.275 112 L C 0.498 177.343 176.870 -0.043 0.000 1.129 112 L CA -0.292 54.553 54.840 0.009 0.000 0.839 112 L CB 0.365 42.430 42.059 0.009 0.000 1.133 112 L HN 0.571 nan 8.230 nan 0.000 0.453 113 K N 0.000 120.377 120.400 -0.038 0.000 2.780 113 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 113 K CA 0.000 56.202 56.287 -0.142 0.000 0.838 113 K CB 0.000 32.471 32.500 -0.049 0.000 1.064 113 K HN 0.000 nan 8.250 nan 0.000 0.543