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 2h6x_1_A DATA FIRST_RESID 1 DATA SEQUENCE SDKIIHLTDD SFDTDVLKAD GAILVDFWAE WCGPCKMIAP ILDEIADEYQ DATA SEQUENCE GKLTVAKLNI DQNPGTAPKY GIRGIPTLLL FKNGEVAATK VGALSKGQLK DATA SEQUENCE EFLDANLA 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.665 174.600 0.108 0.000 1.055 1 S CA 0.000 58.323 58.200 0.206 0.000 1.107 1 S CB 0.000 63.398 63.200 0.330 0.000 0.593 2 D N -0.444 120.012 120.400 0.093 0.000 2.690 2 D HA 0.408 5.049 4.640 0.002 0.000 0.235 2 D C 1.201 177.518 176.300 0.027 0.000 1.327 2 D CA -0.022 54.005 54.000 0.045 0.000 1.264 2 D CB 0.429 41.243 40.800 0.024 0.000 1.574 2 D HN 0.349 nan 8.370 nan 0.000 0.421 3 K N -0.056 120.348 120.400 0.006 0.000 2.360 3 K HA 0.331 4.652 4.320 0.002 0.000 0.196 3 K C 0.066 176.632 176.600 -0.057 0.000 1.049 3 K CA -0.040 56.236 56.287 -0.017 0.000 1.049 3 K CB 1.508 33.998 32.500 -0.016 0.000 0.881 3 K HN 0.184 nan 8.250 nan 0.000 0.542 4 I N 2.700 123.213 120.570 -0.096 0.000 2.416 4 I HA 0.084 4.255 4.170 0.002 0.000 0.288 4 I C 0.201 176.128 176.117 -0.316 0.000 1.051 4 I CA -0.414 60.746 61.300 -0.233 0.000 1.375 4 I CB 0.755 38.556 38.000 -0.333 0.000 1.407 4 I HN -0.049 nan 8.210 nan 0.000 0.516 5 I N 6.410 126.827 120.570 -0.253 0.000 2.517 5 I HA 0.019 4.190 4.170 0.002 0.000 0.285 5 I C 0.309 176.250 176.117 -0.292 0.000 1.106 5 I CA -0.139 61.047 61.300 -0.190 0.000 1.402 5 I CB -0.092 37.831 38.000 -0.129 0.000 1.399 5 I HN 0.434 nan 8.210 nan 0.000 0.535 6 H N 7.730 126.805 119.070 0.007 0.000 2.872 6 H HA 0.333 4.889 4.556 -0.000 0.000 0.273 6 H C -0.015 175.347 175.328 0.057 0.000 1.205 6 H CA -0.375 55.700 56.048 0.045 0.000 1.342 6 H CB 0.478 30.271 29.762 0.051 0.000 1.469 6 H HN 0.424 nan 8.280 nan 0.000 0.487 7 L N 2.679 123.975 121.223 0.122 0.000 2.453 7 L HA 0.185 4.526 4.340 0.002 0.000 0.261 7 L C 1.196 178.162 176.870 0.160 0.000 1.179 7 L CA -0.097 54.820 54.840 0.127 0.000 0.813 7 L CB 0.897 43.051 42.059 0.159 0.000 1.110 7 L HN 0.578 nan 8.230 nan 0.000 0.466 8 T N -3.840 110.809 114.554 0.157 0.000 2.887 8 T HA 0.243 4.593 4.350 0.002 0.000 0.292 8 T C 0.422 175.223 174.700 0.169 0.000 1.087 8 T CA -0.824 61.359 62.100 0.140 0.000 1.009 8 T CB 1.705 70.632 68.868 0.097 0.000 1.203 8 T HN 0.458 nan 8.240 nan 0.000 0.518 9 D N 0.616 121.084 120.400 0.114 0.000 2.158 9 D HA -0.107 4.534 4.640 0.002 0.000 0.197 9 D C 1.286 177.658 176.300 0.120 0.000 0.995 9 D CA 1.474 55.531 54.000 0.095 0.000 0.846 9 D CB -0.042 40.783 40.800 0.042 0.000 0.941 9 D HN 0.616 nan 8.370 nan 0.000 0.456 10 D N -0.773 119.686 120.400 0.099 0.000 2.305 10 D HA -0.040 4.601 4.640 0.002 0.000 0.206 10 D C 1.788 178.145 176.300 0.095 0.000 0.974 10 D CA 0.542 54.593 54.000 0.086 0.000 0.871 10 D CB -0.048 40.786 40.800 0.057 0.000 0.947 10 D HN 0.203 nan 8.370 nan 0.000 0.516 11 S N -0.738 115.027 115.700 0.109 0.000 2.556 11 S HA 0.045 4.516 4.470 0.002 0.000 0.216 11 S C 1.534 176.182 174.600 0.081 0.000 0.970 11 S CA -0.570 57.675 58.200 0.075 0.000 0.912 11 S CB -0.325 62.906 63.200 0.050 0.000 0.790 11 S HN 0.052 nan 8.310 nan 0.000 0.504 12 F N 3.188 123.143 119.950 0.008 0.000 2.075 12 F HA -0.060 4.469 4.527 0.002 0.000 0.297 12 F C 2.241 178.024 175.800 -0.028 0.000 1.113 12 F CA 2.028 60.023 58.000 -0.008 0.000 1.218 12 F CB -0.504 38.524 39.000 0.047 0.000 0.984 12 F HN 0.290 nan 8.300 nan 0.000 0.472 13 D N -0.725 119.773 120.400 0.164 0.000 2.126 13 D HA -0.215 4.425 4.640 0.002 0.000 0.190 13 D C 1.940 178.201 176.300 -0.065 0.000 1.001 13 D CA 2.212 56.248 54.000 0.059 0.000 0.841 13 D CB -0.103 40.761 40.800 0.106 0.000 0.949 13 D HN 0.321 nan 8.370 nan 0.000 0.446 14 T N 0.460 114.984 114.554 -0.050 0.000 2.737 14 T HA -0.117 4.234 4.350 0.002 0.000 0.265 14 T C 1.335 175.958 174.700 -0.128 0.000 1.038 14 T CA 1.330 63.391 62.100 -0.066 0.000 1.144 14 T CB -0.252 68.597 68.868 -0.031 0.000 0.866 14 T HN 0.126 nan 8.240 nan 0.000 0.434 15 D N 0.313 120.610 120.400 -0.172 0.000 2.144 15 D HA -0.011 4.630 4.640 0.002 0.000 0.200 15 D C 2.086 178.182 176.300 -0.340 0.000 0.978 15 D CA 0.709 54.580 54.000 -0.215 0.000 0.833 15 D CB -0.120 40.564 40.800 -0.192 0.000 0.961 15 D HN 0.246 nan 8.370 nan 0.000 0.470 16 V N -0.097 119.478 119.914 -0.566 0.000 2.721 16 V HA 0.057 4.178 4.120 0.002 0.000 0.236 16 V C 2.296 178.072 176.094 -0.530 0.000 1.116 16 V CA 0.238 62.070 62.300 -0.780 0.000 1.148 16 V CB -0.226 30.605 31.823 -1.653 0.000 0.886 16 V HN 0.063 nan 8.190 nan 0.000 0.490 17 L N -0.039 120.915 121.223 -0.448 0.000 2.376 17 L HA 0.005 4.346 4.340 0.002 0.000 0.219 17 L C 2.016 178.842 176.870 -0.075 0.000 1.133 17 L CA 1.136 55.885 54.840 -0.153 0.000 0.816 17 L CB -0.275 41.782 42.059 -0.003 0.000 0.933 17 L HN 0.269 nan 8.230 nan 0.000 0.449 18 K N -0.129 120.209 120.400 -0.103 0.000 2.374 18 K HA 0.297 4.618 4.320 0.002 0.000 0.202 18 K C 0.485 177.049 176.600 -0.060 0.000 1.040 18 K CA -0.002 56.252 56.287 -0.055 0.000 1.085 18 K CB 0.933 33.406 32.500 -0.045 0.000 0.873 18 K HN 0.072 nan 8.250 nan 0.000 0.539 19 A N 2.016 124.782 122.820 -0.091 0.000 2.450 19 A HA 0.034 4.355 4.320 0.002 0.000 0.255 19 A C -0.016 177.543 177.584 -0.041 0.000 1.096 19 A CA -0.034 51.958 52.037 -0.076 0.000 0.778 19 A CB 0.124 19.058 19.000 -0.110 0.000 1.031 19 A HN 0.041 nan 8.150 nan 0.000 0.494 20 D N 1.801 122.184 120.400 -0.029 0.000 2.688 20 D HA 0.455 5.096 4.640 0.002 0.000 0.228 20 D C 0.606 176.898 176.300 -0.012 0.000 1.116 20 D CA 1.531 55.522 54.000 -0.015 0.000 1.023 20 D CB -0.529 40.264 40.800 -0.012 0.000 1.100 20 D HN 0.884 nan 8.370 nan 0.000 0.487 21 G N -0.078 108.716 108.800 -0.009 0.000 2.344 21 G HA2 0.461 4.422 3.960 0.002 0.000 0.282 21 G HA3 0.461 4.422 3.960 0.002 0.000 0.282 21 G C -1.484 173.418 174.900 0.003 0.000 1.281 21 G CA -0.194 44.903 45.100 -0.004 0.000 0.877 21 G HN 0.377 nan 8.290 nan 0.000 0.494 22 A N -0.181 122.642 122.820 0.005 0.000 2.301 22 A HA 0.767 5.088 4.320 0.002 0.000 0.312 22 A C -0.334 177.254 177.584 0.007 0.000 1.182 22 A CA -0.445 51.602 52.037 0.016 0.000 0.826 22 A CB 0.402 19.406 19.000 0.006 0.000 1.134 22 A HN 0.808 nan 8.150 nan 0.000 0.501 23 I N 2.841 123.435 120.570 0.040 0.000 2.466 23 I HA 0.281 4.452 4.170 0.002 0.000 0.289 23 I C -1.011 175.157 176.117 0.085 0.000 1.026 23 I CA -0.504 60.798 61.300 0.003 0.000 1.078 23 I CB 1.547 39.480 38.000 -0.111 0.000 1.249 23 I HN 0.579 nan 8.210 nan 0.000 0.429 24 L N 7.956 129.188 121.223 0.014 0.000 2.283 24 L HA 0.466 4.807 4.340 0.002 0.000 0.281 24 L C -0.630 176.229 176.870 -0.019 0.000 1.033 24 L CA -0.246 54.611 54.840 0.028 0.000 0.848 24 L CB 1.113 43.153 42.059 -0.031 0.000 1.226 24 L HN 0.313 nan 8.230 nan 0.000 0.429 25 V N 3.879 123.812 119.914 0.031 0.000 2.439 25 V HA 0.319 4.440 4.120 0.002 0.000 0.282 25 V C -0.360 175.596 176.094 -0.229 0.000 1.039 25 V CA -0.574 61.644 62.300 -0.137 0.000 0.913 25 V CB 1.603 33.351 31.823 -0.126 0.000 0.983 25 V HN 0.712 nan 8.190 nan 0.000 0.460 26 D N 3.769 124.014 120.400 -0.258 0.000 2.329 26 D HA 0.414 5.055 4.640 0.002 0.000 0.232 26 D C -0.822 175.394 176.300 -0.139 0.000 1.088 26 D CA -0.208 53.694 54.000 -0.164 0.000 0.835 26 D CB 0.571 41.281 40.800 -0.151 0.000 1.078 26 D HN 0.259 nan 8.370 nan 0.000 0.495 27 F N 4.905 124.975 119.950 0.200 0.000 2.408 27 F HA 0.557 5.085 4.527 0.002 0.000 0.344 27 F C 0.156 176.089 175.800 0.223 0.000 1.112 27 F CA -0.509 57.608 58.000 0.195 0.000 1.096 27 F CB 0.896 39.960 39.000 0.106 0.000 1.129 27 F HN 0.324 nan 8.300 nan 0.000 0.486 28 W N 1.688 123.028 121.300 0.067 0.000 3.064 28 W HA 0.767 5.426 4.660 -0.001 0.000 0.328 28 W C -2.340 174.065 176.519 -0.190 0.000 1.210 28 W CA -1.725 55.566 57.345 -0.091 0.000 1.178 28 W CB 0.955 30.358 29.460 -0.094 0.000 1.416 28 W HN 0.781 nan 8.180 nan 0.000 0.568 29 A N 1.161 123.662 122.820 -0.532 0.000 2.549 29 A HA 0.496 4.817 4.320 0.002 0.000 0.297 29 A C 0.429 177.603 177.584 -0.684 0.000 1.061 29 A CA 0.027 51.456 52.037 -1.012 0.000 0.690 29 A CB 2.069 20.291 19.000 -1.296 0.000 1.287 29 A HN 0.717 nan 8.150 nan 0.000 0.402 30 E N 1.004 120.855 120.200 -0.581 0.000 2.097 30 E HA -0.184 4.167 4.350 0.002 0.000 0.196 30 E C 1.551 178.147 176.600 -0.007 0.000 1.000 30 E CA 2.789 59.131 56.400 -0.095 0.000 0.804 30 E CB -0.110 29.573 29.700 -0.029 0.000 0.740 30 E HN 0.799 nan 8.360 nan 0.000 0.454 31 W N -0.317 121.010 121.300 0.044 0.000 2.800 31 W HA 0.141 4.803 4.660 0.003 0.000 0.249 31 W C 0.402 176.958 176.519 0.063 0.000 1.294 31 W CA 0.004 57.375 57.345 0.045 0.000 1.402 31 W CB -1.294 28.175 29.460 0.015 0.000 1.126 31 W HN 0.103 nan 8.180 nan 0.000 0.652 32 C N 3.846 123.097 119.300 -0.081 0.000 2.464 32 C HA 0.549 5.010 4.460 0.002 0.000 0.370 32 C C 2.154 177.197 174.990 0.088 0.000 1.267 32 C CA 0.456 59.474 59.018 -0.001 0.000 1.781 32 C CB 0.041 27.563 27.740 -0.363 0.000 2.431 32 C HN 0.476 nan 8.230 nan 0.000 0.556 33 G N 6.821 115.705 108.800 0.140 0.000 2.587 33 G HA2 -0.126 3.835 3.960 0.002 0.000 0.217 33 G HA3 -0.126 3.835 3.960 0.002 0.000 0.217 33 G C -0.652 174.283 174.900 0.059 0.000 1.240 33 G CA 1.333 46.491 45.100 0.096 0.000 0.794 33 G HN 0.647 nan 8.290 nan 0.000 0.580 34 P HA -0.096 nan 4.420 nan 0.000 0.216 34 P C 2.000 179.305 177.300 0.008 0.000 1.150 34 P CA 1.377 64.492 63.100 0.025 0.000 0.843 34 P CB -0.214 31.505 31.700 0.031 0.000 0.787 35 C N -0.373 118.942 119.300 0.025 0.000 2.413 35 C HA -0.156 4.305 4.460 0.002 0.000 0.277 35 C C 2.516 177.482 174.990 -0.040 0.000 1.228 35 C CA 0.946 59.979 59.018 0.025 0.000 1.731 35 C CB -1.509 26.317 27.740 0.143 0.000 2.042 35 C HN 0.288 nan 8.230 nan 0.000 0.468 36 K N 0.029 120.429 120.400 0.000 0.000 2.147 36 K HA -0.128 4.193 4.320 0.002 0.000 0.205 36 K C 2.143 178.714 176.600 -0.048 0.000 1.049 36 K CA 1.169 57.437 56.287 -0.032 0.000 0.936 36 K CB -0.283 32.233 32.500 0.026 0.000 0.722 36 K HN 0.541 nan 8.250 nan 0.000 0.446 37 M N 1.034 120.619 119.600 -0.026 0.000 2.159 37 M HA -0.146 4.335 4.480 0.002 0.000 0.263 37 M C 1.885 178.155 176.300 -0.050 0.000 1.063 37 M CA 1.645 56.929 55.300 -0.027 0.000 1.110 37 M CB -0.044 32.550 32.600 -0.010 0.000 1.374 37 M HN 0.185 nan 8.290 nan 0.000 0.411 38 I N -2.973 117.554 120.570 -0.070 0.000 3.603 38 I HA 0.221 4.392 4.170 0.002 0.000 0.297 38 I C 2.127 178.165 176.117 -0.132 0.000 1.269 38 I CA 0.672 61.918 61.300 -0.090 0.000 1.361 38 I CB -0.626 37.319 38.000 -0.091 0.000 1.063 38 I HN 0.088 nan 8.210 nan 0.000 0.448 39 A N 3.063 125.779 122.820 -0.172 0.000 1.883 39 A HA -0.041 4.280 4.320 0.002 0.000 0.217 39 A C 0.444 177.930 177.584 -0.164 0.000 1.186 39 A CA 1.871 53.763 52.037 -0.241 0.000 0.624 39 A CB -2.115 16.690 19.000 -0.324 0.000 0.822 39 A HN 0.448 nan 8.150 nan 0.000 0.444 40 P HA -0.118 nan 4.420 nan 0.000 0.220 40 P C 1.430 178.689 177.300 -0.069 0.000 1.148 40 P CA 0.955 64.009 63.100 -0.078 0.000 0.803 40 P CB -0.163 31.506 31.700 -0.053 0.000 0.782 41 I N -0.957 119.569 120.570 -0.074 0.000 2.500 41 I HA -0.142 4.029 4.170 0.002 0.000 0.252 41 I C 2.478 178.556 176.117 -0.064 0.000 1.142 41 I CA 0.813 62.079 61.300 -0.056 0.000 1.451 41 I CB -0.423 37.545 38.000 -0.052 0.000 1.093 41 I HN -0.145 nan 8.210 nan 0.000 0.430 42 L N 0.254 121.417 121.223 -0.100 0.000 2.141 42 L HA -0.221 4.120 4.340 0.002 0.000 0.209 42 L C 2.090 178.907 176.870 -0.089 0.000 1.094 42 L CA 1.048 55.821 54.840 -0.113 0.000 0.763 42 L CB -0.646 41.312 42.059 -0.168 0.000 0.908 42 L HN 0.256 nan 8.230 nan 0.000 0.437 43 D N 0.220 120.570 120.400 -0.083 0.000 2.104 43 D HA -0.211 4.430 4.640 0.002 0.000 0.194 43 D C 2.079 178.364 176.300 -0.024 0.000 0.994 43 D CA 1.319 55.287 54.000 -0.054 0.000 0.830 43 D CB -0.049 40.722 40.800 -0.048 0.000 0.959 43 D HN 0.402 nan 8.370 nan 0.000 0.452 44 E N 0.000 120.192 120.200 -0.015 0.000 2.072 44 E HA -0.115 4.236 4.350 0.002 0.000 0.191 44 E C 2.270 178.901 176.600 0.051 0.000 0.985 44 E CA 0.335 56.743 56.400 0.013 0.000 0.801 44 E CB 0.107 29.815 29.700 0.014 0.000 0.750 44 E HN 0.229 nan 8.360 nan 0.000 0.452 45 I N 1.008 121.606 120.570 0.048 0.000 2.252 45 I HA -0.209 3.962 4.170 0.002 0.000 0.245 45 I C 2.535 178.732 176.117 0.134 0.000 1.102 45 I CA 0.922 62.287 61.300 0.108 0.000 1.385 45 I CB -1.192 36.788 38.000 -0.034 0.000 1.064 45 I HN 0.022 nan 8.210 nan 0.000 0.414 46 A N 0.868 123.710 122.820 0.037 0.000 1.948 46 A HA -0.249 4.072 4.320 0.002 0.000 0.220 46 A C 1.917 179.534 177.584 0.056 0.000 1.177 46 A CA 2.247 54.301 52.037 0.028 0.000 0.636 46 A CB -0.647 18.339 19.000 -0.024 0.000 0.815 46 A HN 0.377 nan 8.150 nan 0.000 0.449 47 D N -0.168 120.261 120.400 0.048 0.000 2.075 47 D HA -0.104 4.537 4.640 0.002 0.000 0.196 47 D C 1.945 178.270 176.300 0.042 0.000 0.985 47 D CA 1.484 55.504 54.000 0.034 0.000 0.834 47 D CB -0.531 40.279 40.800 0.017 0.000 0.987 47 D HN 0.618 nan 8.370 nan 0.000 0.452 48 E N -0.669 119.569 120.200 0.064 0.000 2.267 48 E HA -0.190 4.160 4.350 0.002 0.000 0.197 48 E C 0.872 177.385 176.600 -0.146 0.000 0.998 48 E CA 0.797 57.182 56.400 -0.025 0.000 0.830 48 E CB -0.111 29.586 29.700 -0.005 0.000 0.751 48 E HN 0.463 nan 8.360 nan 0.000 0.491 49 Y N 0.708 120.997 120.300 -0.018 0.000 2.555 49 Y HA 0.157 4.707 4.550 0.001 0.000 0.259 49 Y C 0.495 176.383 175.900 -0.021 0.000 1.179 49 Y CA -0.364 57.725 58.100 -0.018 0.000 1.230 49 Y CB 0.345 38.795 38.460 -0.016 0.000 1.146 49 Y HN -0.122 nan 8.280 nan 0.000 0.526 50 Q N 0.341 120.183 119.800 0.070 0.000 2.304 50 Q HA 0.059 4.400 4.340 0.002 0.000 0.315 50 Q C 1.344 177.356 176.000 0.019 0.000 1.075 50 Q CA 1.541 57.364 55.803 0.033 0.000 0.988 50 Q CB 0.282 29.025 28.738 0.008 0.000 1.146 50 Q HN 0.771 nan 8.270 nan 0.000 0.383 51 G N 2.980 111.792 108.800 0.020 0.000 2.212 51 G HA2 -0.362 3.599 3.960 0.002 0.000 0.266 51 G HA3 -0.362 3.599 3.960 0.002 0.000 0.266 51 G C 0.861 175.774 174.900 0.022 0.000 0.978 51 G CA 0.838 45.945 45.100 0.011 0.000 0.632 51 G HN 0.631 nan 8.290 nan 0.000 0.537 52 K N -0.831 119.600 120.400 0.053 0.000 2.244 52 K HA 0.486 4.807 4.320 0.002 0.000 0.200 52 K C 0.675 177.326 176.600 0.084 0.000 1.052 52 K CA 1.277 57.614 56.287 0.083 0.000 0.980 52 K CB 0.186 32.775 32.500 0.149 0.000 0.838 52 K HN 0.785 nan 8.250 nan 0.000 0.481 53 L N -3.301 117.976 121.223 0.089 0.000 2.775 53 L HA 0.443 4.784 4.340 0.002 0.000 0.263 53 L C -1.219 175.660 176.870 0.015 0.000 1.017 53 L CA -0.809 54.052 54.840 0.036 0.000 0.891 53 L CB 1.753 43.818 42.059 0.010 0.000 1.482 53 L HN -0.268 nan 8.230 nan 0.000 0.410 54 T N 0.763 115.305 114.554 -0.021 0.000 2.859 54 T HA 0.776 5.127 4.350 0.002 0.000 0.281 54 T C -0.422 174.235 174.700 -0.072 0.000 1.005 54 T CA -0.578 61.494 62.100 -0.045 0.000 1.025 54 T CB 1.875 70.706 68.868 -0.062 0.000 0.977 54 T HN 0.559 nan 8.240 nan 0.000 0.458 55 V N 1.924 121.785 119.914 -0.090 0.000 2.472 55 V HA 0.817 4.938 4.120 0.002 0.000 0.290 55 V C 0.120 176.119 176.094 -0.157 0.000 1.037 55 V CA -0.760 61.469 62.300 -0.118 0.000 0.908 55 V CB 1.173 32.923 31.823 -0.121 0.000 0.985 55 V HN 1.122 nan 8.190 nan 0.000 0.454 56 A N 4.526 127.246 122.820 -0.167 0.000 2.449 56 A HA 0.830 5.151 4.320 0.002 0.000 0.302 56 A C -0.769 176.714 177.584 -0.168 0.000 1.048 56 A CA -0.865 51.061 52.037 -0.185 0.000 0.708 56 A CB 1.570 20.457 19.000 -0.188 0.000 1.274 56 A HN 0.773 nan 8.150 nan 0.000 0.410 57 K N 1.190 121.511 120.400 -0.131 0.000 2.413 57 K HA 0.551 4.872 4.320 0.002 0.000 0.257 57 K C -1.643 175.080 176.600 0.205 0.000 0.946 57 K CA -0.390 55.892 56.287 -0.007 0.000 0.823 57 K CB 2.174 34.606 32.500 -0.113 0.000 1.109 57 K HN 0.522 nan 8.250 nan 0.000 0.427 58 L N 3.631 125.003 121.223 0.247 0.000 2.294 58 L HA 0.308 4.649 4.340 0.002 0.000 0.283 58 L C -0.698 176.268 176.870 0.159 0.000 1.015 58 L CA -0.447 54.537 54.840 0.241 0.000 0.831 58 L CB 0.950 43.141 42.059 0.220 0.000 1.217 58 L HN 0.547 nan 8.230 nan 0.000 0.420 59 N N 5.587 124.231 118.700 -0.093 0.000 2.408 59 N HA 0.113 4.854 4.740 0.002 0.000 0.257 59 N C 0.701 176.002 175.510 -0.348 0.000 1.064 59 N CA -0.285 52.325 53.050 -0.735 0.000 0.952 59 N CB 1.007 39.005 38.487 -0.815 0.000 1.093 59 N HN 0.793 nan 8.380 nan 0.000 0.490 60 I N -0.262 120.116 120.570 -0.321 0.000 3.749 60 I HA 0.205 4.376 4.170 0.002 0.000 0.314 60 I C -0.031 176.029 176.117 -0.095 0.000 1.267 60 I CA 0.114 61.345 61.300 -0.114 0.000 1.169 60 I CB 0.136 38.106 38.000 -0.050 0.000 1.009 60 I HN 0.215 nan 8.210 nan 0.000 0.444 61 D N 0.867 121.183 120.400 -0.141 0.000 2.597 61 D HA 0.002 4.643 4.640 0.002 0.000 0.261 61 D C 1.825 178.091 176.300 -0.056 0.000 1.023 61 D CA 0.648 54.611 54.000 -0.061 0.000 0.927 61 D CB 0.290 41.067 40.800 -0.038 0.000 1.168 61 D HN 0.444 nan 8.370 nan 0.000 0.491 62 Q N 0.256 120.001 119.800 -0.093 0.000 2.435 62 Q HA 0.092 4.433 4.340 0.002 0.000 0.207 62 Q C -0.127 175.858 176.000 -0.026 0.000 0.956 62 Q CA 0.636 56.408 55.803 -0.051 0.000 0.917 62 Q CB 0.483 29.189 28.738 -0.054 0.000 0.997 62 Q HN 0.031 nan 8.270 nan 0.000 0.497 63 N N 0.298 118.978 118.700 -0.033 0.000 2.750 63 N HA 0.125 4.866 4.740 0.002 0.000 0.253 63 N C -2.389 173.114 175.510 -0.013 0.000 1.408 63 N CA -0.830 52.218 53.050 -0.003 0.000 0.780 63 N CB 1.531 40.036 38.487 0.030 0.000 1.191 63 N HN 0.034 nan 8.380 nan 0.000 0.511 64 P HA 0.046 nan 4.420 nan 0.000 0.231 64 P C 1.395 178.670 177.300 -0.041 0.000 1.168 64 P CA 0.483 63.567 63.100 -0.026 0.000 0.779 64 P CB 0.489 32.178 31.700 -0.018 0.000 0.844 65 G N 0.508 109.285 108.800 -0.039 0.000 2.421 65 G HA2 -0.196 3.765 3.960 0.002 0.000 0.216 65 G HA3 -0.196 3.765 3.960 0.002 0.000 0.216 65 G C 1.402 176.242 174.900 -0.101 0.000 1.171 65 G CA 1.329 46.395 45.100 -0.057 0.000 0.775 65 G HN 0.205 nan 8.290 nan 0.000 0.543 66 T N 1.478 115.960 114.554 -0.120 0.000 2.942 66 T HA 0.216 4.567 4.350 0.002 0.000 0.265 66 T C 2.782 177.355 174.700 -0.212 0.000 1.062 66 T CA 1.045 63.019 62.100 -0.212 0.000 1.139 66 T CB -0.195 68.469 68.868 -0.341 0.000 0.883 66 T HN 0.354 nan 8.240 nan 0.000 0.468 67 A N 2.522 125.216 122.820 -0.209 0.000 1.865 67 A HA -0.043 4.278 4.320 0.002 0.000 0.217 67 A C 0.152 177.586 177.584 -0.250 0.000 1.191 67 A CA 1.353 53.191 52.037 -0.332 0.000 0.623 67 A CB -1.676 17.171 19.000 -0.255 0.000 0.826 67 A HN 0.357 nan 8.150 nan 0.000 0.444 68 P HA -0.154 nan 4.420 nan 0.000 0.219 68 P C 0.885 178.061 177.300 -0.206 0.000 1.146 68 P CA 1.476 64.482 63.100 -0.157 0.000 0.808 68 P CB -0.097 31.530 31.700 -0.121 0.000 0.779 69 K N -2.027 118.184 120.400 -0.316 0.000 2.365 69 K HA -0.073 4.248 4.320 0.002 0.000 0.199 69 K C 0.831 177.004 176.600 -0.712 0.000 1.045 69 K CA 1.040 57.030 56.287 -0.495 0.000 0.962 69 K CB -0.262 31.866 32.500 -0.619 0.000 0.759 69 K HN 0.337 nan 8.250 nan 0.000 0.469 70 Y N -0.376 119.851 120.300 -0.122 0.000 2.584 70 Y HA 0.220 4.771 4.550 0.001 0.000 0.254 70 Y C 1.087 176.922 175.900 -0.109 0.000 1.177 70 Y CA -0.292 57.755 58.100 -0.090 0.000 1.216 70 Y CB 1.160 39.570 38.460 -0.083 0.000 1.172 70 Y HN 0.123 nan 8.280 nan 0.000 0.529 71 G N 1.300 110.069 108.800 -0.051 0.000 2.225 71 G HA2 -0.282 3.679 3.960 0.002 0.000 0.267 71 G HA3 -0.282 3.679 3.960 0.002 0.000 0.267 71 G C -0.000 174.875 174.900 -0.041 0.000 1.024 71 G CA -0.067 45.008 45.100 -0.042 0.000 0.784 71 G HN 0.212 nan 8.290 nan 0.000 0.507 72 I N 0.049 120.565 120.570 -0.090 0.000 2.618 72 I HA 0.226 4.396 4.170 0.002 0.000 0.284 72 I C 1.338 177.426 176.117 -0.049 0.000 1.146 72 I CA 0.332 61.574 61.300 -0.096 0.000 1.425 72 I CB 0.543 38.395 38.000 -0.246 0.000 1.383 72 I HN 0.223 nan 8.210 nan 0.000 0.562 73 R N 4.412 124.907 120.500 -0.009 0.000 1.889 73 R HA 0.235 4.576 4.340 0.002 0.000 0.134 73 R C 0.697 177.026 176.300 0.047 0.000 2.065 73 R CA -0.110 56.000 56.100 0.017 0.000 1.705 73 R CB -1.007 29.303 30.300 0.017 0.000 1.387 73 R HN 0.657 nan 8.270 nan 0.000 0.484 74 G N 3.666 112.496 108.800 0.051 0.000 2.138 74 G HA2 0.225 4.186 3.960 0.002 0.000 0.244 74 G HA3 0.225 4.186 3.960 0.002 0.000 0.244 74 G C 0.383 175.328 174.900 0.076 0.000 1.166 74 G CA 0.185 45.326 45.100 0.067 0.000 0.902 74 G HN 0.375 nan 8.290 nan 0.000 0.460 75 I N 1.064 121.688 120.570 0.091 0.000 2.646 75 I HA 0.621 4.792 4.170 0.002 0.000 0.299 75 I C -2.226 173.928 176.117 0.062 0.000 1.036 75 I CA -3.155 58.192 61.300 0.079 0.000 1.074 75 I CB 2.505 40.531 38.000 0.044 0.000 1.258 75 I HN 0.248 nan 8.210 nan 0.000 0.430 76 P HA 0.171 nan 4.420 nan 0.000 0.272 76 P C -0.685 176.673 177.300 0.096 0.000 1.223 76 P CA 0.008 63.165 63.100 0.094 0.000 0.784 76 P CB 0.774 32.505 31.700 0.052 0.000 0.923 77 T N 2.429 117.087 114.554 0.174 0.000 2.809 77 T HA 0.436 4.786 4.350 0.002 0.000 0.284 77 T C 0.007 174.819 174.700 0.186 0.000 0.992 77 T CA -0.465 61.739 62.100 0.173 0.000 0.957 77 T CB 0.427 69.435 68.868 0.234 0.000 0.942 77 T HN 0.175 nan 8.240 nan 0.000 0.439 78 L N 4.160 125.406 121.223 0.039 0.000 2.265 78 L HA 0.527 4.868 4.340 0.002 0.000 0.288 78 L C -0.359 176.551 176.870 0.068 0.000 1.058 78 L CA -0.621 54.219 54.840 -0.000 0.000 0.809 78 L CB 0.580 42.568 42.059 -0.119 0.000 1.179 78 L HN 0.375 nan 8.230 nan 0.000 0.429 79 L N 4.818 126.110 121.223 0.114 0.000 2.325 79 L HA 0.396 4.737 4.340 0.002 0.000 0.281 79 L C -0.566 176.335 176.870 0.052 0.000 1.004 79 L CA -0.794 54.089 54.840 0.071 0.000 0.823 79 L CB 2.132 44.228 42.059 0.063 0.000 1.236 79 L HN 0.426 nan 8.230 nan 0.000 0.415 80 L N 4.084 125.316 121.223 0.016 0.000 2.315 80 L HA 0.394 4.735 4.340 0.002 0.000 0.283 80 L C -0.778 175.997 176.870 -0.158 0.000 1.089 80 L CA 0.454 55.295 54.840 0.001 0.000 0.833 80 L CB 0.239 42.272 42.059 -0.043 0.000 1.170 80 L HN 0.177 nan 8.230 nan 0.000 0.442 81 F N 4.508 124.435 119.950 -0.039 0.000 2.408 81 F HA 0.461 4.991 4.527 0.004 0.000 0.344 81 F C 0.454 176.227 175.800 -0.044 0.000 1.112 81 F CA -0.490 57.485 58.000 -0.041 0.000 1.096 81 F CB 1.060 40.018 39.000 -0.070 0.000 1.129 81 F HN 0.301 nan 8.300 nan 0.000 0.486 82 K N 2.651 123.114 120.400 0.106 0.000 2.449 82 K HA 0.244 4.565 4.320 0.002 0.000 0.257 82 K C -0.521 176.124 176.600 0.075 0.000 0.989 82 K CA -0.665 55.658 56.287 0.060 0.000 0.916 82 K CB 0.759 33.267 32.500 0.013 0.000 1.136 82 K HN 0.606 nan 8.250 nan 0.000 0.439 83 N N 2.152 120.890 118.700 0.062 0.000 2.714 83 N HA -0.240 4.501 4.740 0.002 0.000 0.252 83 N C 0.536 176.094 175.510 0.080 0.000 1.014 83 N CA 1.348 54.426 53.050 0.048 0.000 0.735 83 N CB -0.874 37.632 38.487 0.032 0.000 0.924 83 N HN 1.058 nan 8.380 nan 0.000 0.540 84 G N -1.514 107.366 108.800 0.133 0.000 2.176 84 G HA2 -0.313 3.648 3.960 0.002 0.000 0.253 84 G HA3 -0.313 3.648 3.960 0.002 0.000 0.253 84 G C -0.289 174.806 174.900 0.326 0.000 0.979 84 G CA 0.467 45.687 45.100 0.200 0.000 0.641 84 G HN 0.556 nan 8.290 nan 0.000 0.530 85 E N -0.347 119.997 120.200 0.241 0.000 2.199 85 E HA 0.547 4.898 4.350 0.002 0.000 0.269 85 E C -0.246 176.351 176.600 -0.006 0.000 0.899 85 E CA -1.017 55.467 56.400 0.140 0.000 0.772 85 E CB 2.792 32.539 29.700 0.078 0.000 1.155 85 E HN 0.066 nan 8.360 nan 0.000 0.408 86 V N 2.742 122.562 119.914 -0.156 0.000 2.455 86 V HA 0.111 4.232 4.120 0.002 0.000 0.273 86 V C 0.805 176.795 176.094 -0.174 0.000 1.045 86 V CA 0.484 62.556 62.300 -0.380 0.000 0.976 86 V CB 0.890 32.433 31.823 -0.468 0.000 0.993 86 V HN 0.956 nan 8.190 nan 0.000 0.475 87 A N 4.505 127.228 122.820 -0.161 0.000 1.956 87 A HA 0.715 5.036 4.320 0.002 0.000 0.212 87 A C 1.005 178.532 177.584 -0.095 0.000 1.188 87 A CA 0.952 52.926 52.037 -0.105 0.000 0.675 87 A CB 0.144 19.081 19.000 -0.106 0.000 0.845 87 A HN 1.141 nan 8.150 nan 0.000 0.455 88 A N -2.024 120.743 122.820 -0.088 0.000 2.606 88 A HA 0.671 4.991 4.320 0.002 0.000 0.293 88 A C -0.821 176.879 177.584 0.194 0.000 1.082 88 A CA -0.261 51.778 52.037 0.003 0.000 0.685 88 A CB 1.017 19.883 19.000 -0.224 0.000 1.284 88 A HN 0.158 nan 8.150 nan 0.000 0.408 89 T N 1.188 115.942 114.554 0.334 0.000 3.071 89 T HA 0.579 4.930 4.350 0.002 0.000 0.311 89 T C -1.081 173.667 174.700 0.080 0.000 1.042 89 T CA -0.428 61.790 62.100 0.197 0.000 1.028 89 T CB 1.482 70.403 68.868 0.088 0.000 1.068 89 T HN 0.746 nan 8.240 nan 0.000 0.451 90 K N 2.591 122.891 120.400 -0.167 0.000 2.471 90 K HA 0.709 5.030 4.320 0.002 0.000 0.252 90 K C -1.585 174.914 176.600 -0.169 0.000 0.938 90 K CA -0.706 55.378 56.287 -0.338 0.000 0.796 90 K CB 1.339 33.324 32.500 -0.859 0.000 1.161 90 K HN 0.377 nan 8.250 nan 0.000 0.425 91 V N 3.763 123.618 119.914 -0.099 0.000 2.459 91 V HA 0.880 5.001 4.120 0.002 0.000 0.295 91 V C 0.397 176.465 176.094 -0.043 0.000 1.029 91 V CA 0.270 62.547 62.300 -0.038 0.000 0.874 91 V CB 0.668 32.489 31.823 -0.005 0.000 0.985 91 V HN 1.034 nan 8.190 nan 0.000 0.438 92 G N 3.760 112.546 108.800 -0.023 0.000 2.661 92 G HA2 0.331 4.292 3.960 0.002 0.000 0.685 92 G HA3 0.331 4.292 3.960 0.002 0.000 0.685 92 G C -0.203 174.672 174.900 -0.042 0.000 1.298 92 G CA -0.272 44.817 45.100 -0.018 0.000 0.855 92 G HN 1.513 nan 8.290 nan 0.000 0.560 93 A N -0.423 122.380 122.820 -0.028 0.000 2.332 93 A HA 0.939 5.259 4.320 0.002 0.000 0.258 93 A C 0.541 178.095 177.584 -0.050 0.000 1.087 93 A CA 0.725 52.739 52.037 -0.039 0.000 0.802 93 A CB 0.405 19.393 19.000 -0.020 0.000 1.042 93 A HN 2.356 nan 8.150 nan 0.000 0.489 94 L N -0.715 120.473 121.223 -0.058 0.000 2.582 94 L HA 0.710 5.051 4.340 0.002 0.000 0.257 94 L C -0.135 176.711 176.870 -0.041 0.000 0.974 94 L CA -0.704 54.105 54.840 -0.052 0.000 0.851 94 L CB 1.539 43.551 42.059 -0.078 0.000 1.424 94 L HN 0.775 nan 8.230 nan 0.000 0.412 95 S N 0.335 116.021 115.700 -0.023 0.000 2.596 95 S HA 0.168 4.639 4.470 0.002 0.000 0.260 95 S C 0.908 175.502 174.600 -0.011 0.000 1.336 95 S CA 0.109 58.300 58.200 -0.014 0.000 0.993 95 S CB 1.149 64.347 63.200 -0.004 0.000 0.923 95 S HN 0.974 nan 8.310 nan 0.000 0.567 96 K N 0.838 121.237 120.400 -0.003 0.000 2.113 96 K HA -0.154 4.167 4.320 0.002 0.000 0.208 96 K C 2.018 178.637 176.600 0.031 0.000 1.047 96 K CA 1.730 58.024 56.287 0.012 0.000 0.928 96 K CB -1.222 31.288 32.500 0.017 0.000 0.716 96 K HN 0.834 nan 8.250 nan 0.000 0.446 97 G N 0.463 109.279 108.800 0.027 0.000 2.394 97 G HA2 -0.238 3.723 3.960 0.002 0.000 0.215 97 G HA3 -0.238 3.723 3.960 0.002 0.000 0.215 97 G C 1.297 176.223 174.900 0.043 0.000 1.165 97 G CA 0.410 45.532 45.100 0.037 0.000 0.784 97 G HN 0.412 nan 8.290 nan 0.000 0.535 98 Q N -0.740 119.077 119.800 0.029 0.000 2.167 98 Q HA 0.022 4.363 4.340 0.002 0.000 0.202 98 Q C 2.391 178.423 176.000 0.053 0.000 0.970 98 Q CA 0.720 56.542 55.803 0.032 0.000 0.855 98 Q CB -0.150 28.591 28.738 0.005 0.000 0.911 98 Q HN 0.411 nan 8.270 nan 0.000 0.438 99 L N 0.978 122.222 121.223 0.035 0.000 2.179 99 L HA -0.092 4.249 4.340 0.002 0.000 0.208 99 L C 1.768 178.696 176.870 0.096 0.000 1.096 99 L CA 1.661 56.531 54.840 0.051 0.000 0.779 99 L CB -0.174 41.875 42.059 -0.016 0.000 0.922 99 L HN -0.034 nan 8.230 nan 0.000 0.443 100 K N -0.654 119.802 120.400 0.095 0.000 2.009 100 K HA -0.228 4.093 4.320 0.002 0.000 0.210 100 K C 2.118 178.799 176.600 0.136 0.000 1.049 100 K CA 1.771 58.149 56.287 0.152 0.000 0.929 100 K CB -0.328 32.272 32.500 0.167 0.000 0.714 100 K HN 0.302 nan 8.250 nan 0.000 0.440 101 E N 0.596 120.865 120.200 0.115 0.000 2.058 101 E HA -0.211 4.140 4.350 0.002 0.000 0.194 101 E C 1.629 178.296 176.600 0.112 0.000 0.997 101 E CA 1.466 57.925 56.400 0.099 0.000 0.801 101 E CB -0.478 29.274 29.700 0.087 0.000 0.746 101 E HN 0.417 nan 8.360 nan 0.000 0.450 102 F N 0.646 120.589 119.950 -0.011 0.000 2.026 102 F HA -0.152 4.376 4.527 0.001 0.000 0.296 102 F C 2.197 177.975 175.800 -0.037 0.000 1.133 102 F CA 2.256 60.240 58.000 -0.027 0.000 1.188 102 F CB -0.370 38.605 39.000 -0.041 0.000 0.968 102 F HN 0.130 nan 8.300 nan 0.000 0.476 103 L N 0.200 121.392 121.223 -0.052 0.000 1.970 103 L HA -0.280 4.061 4.340 0.002 0.000 0.212 103 L C 2.194 179.002 176.870 -0.104 0.000 1.071 103 L CA 1.770 56.499 54.840 -0.184 0.000 0.751 103 L CB -1.069 40.846 42.059 -0.240 0.000 0.889 103 L HN 0.128 nan 8.230 nan 0.000 0.432 104 D N 0.237 120.653 120.400 0.027 0.000 2.133 104 D HA -0.202 4.439 4.640 0.002 0.000 0.195 104 D C 2.172 178.462 176.300 -0.017 0.000 0.997 104 D CA 1.642 55.678 54.000 0.061 0.000 0.840 104 D CB -0.168 40.688 40.800 0.094 0.000 0.947 104 D HN 0.377 nan 8.370 nan 0.000 0.452 105 A N 0.245 123.031 122.820 -0.057 0.000 1.968 105 A HA -0.091 4.230 4.320 0.002 0.000 0.217 105 A C 1.855 179.358 177.584 -0.135 0.000 1.169 105 A CA 1.028 53.018 52.037 -0.077 0.000 0.638 105 A CB -0.099 18.864 19.000 -0.062 0.000 0.812 105 A HN 0.113 nan 8.150 nan 0.000 0.446 106 N N -0.645 117.914 118.700 -0.235 0.000 2.325 106 N HA 0.159 4.900 4.740 0.002 0.000 0.182 106 N C 1.345 176.745 175.510 -0.184 0.000 1.088 106 N CA 0.270 53.156 53.050 -0.274 0.000 0.879 106 N CB 0.161 38.329 38.487 -0.531 0.000 0.983 106 N HN 0.422 nan 8.380 nan 0.000 0.471 107 L N 0.635 121.780 121.223 -0.131 0.000 2.240 107 L HA 0.136 4.476 4.340 0.002 0.000 0.211 107 L C 1.279 178.124 176.870 -0.042 0.000 1.106 107 L CA -0.010 54.789 54.840 -0.067 0.000 0.793 107 L CB -0.206 41.846 42.059 -0.012 0.000 0.927 107 L HN 0.010 nan 8.230 nan 0.000 0.446 108 A N 0.000 122.794 122.820 -0.043 0.000 2.254 108 A HA 0.000 4.321 4.320 0.002 0.000 0.244 108 A CA 0.000 52.020 52.037 -0.029 0.000 0.836 108 A CB 0.000 18.984 19.000 -0.026 0.000 0.831 108 A HN 0.000 nan 8.150 nan 0.000 0.486