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 3bpd_1_G DATA FIRST_RESID 0 DATA SEQUENCE SLKGLRRLVL DVLKPHEPKT IVFALKLSEL ENVDGVNIHL SEIDQATENI DATA SEQUENCE KITILGNNLD YEQIKGVIED XGGVIHSVDE VVAGKIIVES V 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.604 174.600 0.006 0.000 1.055 0 S CA 0.000 58.203 58.200 0.005 0.000 1.107 0 S CB 0.000 63.203 63.200 0.005 0.000 0.593 1 L N 5.012 126.238 121.223 0.006 0.000 2.281 1 L HA 0.670 5.010 4.340 0.000 0.000 0.285 1 L C 0.279 177.153 176.870 0.007 0.000 1.074 1 L CA -0.172 54.672 54.840 0.007 0.000 0.817 1 L CB 0.725 42.788 42.059 0.007 0.000 1.168 1 L HN 0.857 nan 8.230 nan 0.000 0.434 2 K N 1.675 122.080 120.400 0.009 0.000 2.644 2 K HA 0.766 5.087 4.320 0.000 0.000 0.284 2 K C 0.019 176.626 176.600 0.011 0.000 1.023 2 K CA -0.460 55.832 56.287 0.009 0.000 0.809 2 K CB 0.752 33.256 32.500 0.007 0.000 1.504 2 K HN 0.566 nan 8.250 nan 0.000 0.365 3 G N 0.280 109.086 108.800 0.011 0.000 2.569 3 G HA2 -0.226 3.734 3.960 0.000 0.000 0.259 3 G HA3 -0.226 3.734 3.960 0.000 0.000 0.259 3 G C -0.777 174.133 174.900 0.016 0.000 1.263 3 G CA -0.090 45.018 45.100 0.014 0.000 0.928 3 G HN 0.534 nan 8.290 nan 0.000 0.572 4 L N 1.528 122.766 121.223 0.024 0.000 2.361 4 L HA 0.322 4.662 4.340 0.000 0.000 0.278 4 L C 1.772 178.660 176.870 0.031 0.000 1.113 4 L CA -0.594 54.264 54.840 0.030 0.000 0.849 4 L CB 0.953 43.043 42.059 0.051 0.000 1.155 4 L HN 0.536 nan 8.230 nan 0.000 0.452 5 R N 2.308 122.823 120.500 0.025 0.000 2.167 5 R HA 0.250 4.590 4.340 0.000 0.000 0.201 5 R C 0.468 176.785 176.300 0.027 0.000 1.024 5 R CA 0.436 56.550 56.100 0.023 0.000 1.053 5 R CB 0.220 30.530 30.300 0.016 0.000 0.987 5 R HN 0.533 nan 8.270 nan 0.000 0.493 6 R N 0.140 120.658 120.500 0.030 0.000 2.566 6 R HA 0.472 4.812 4.340 0.000 0.000 0.271 6 R C -1.565 174.761 176.300 0.042 0.000 1.071 6 R CA -0.399 55.721 56.100 0.033 0.000 0.915 6 R CB 1.366 31.680 30.300 0.023 0.000 1.228 6 R HN -0.072 nan 8.270 nan 0.000 0.449 7 L N 3.344 124.601 121.223 0.055 0.000 2.370 7 L HA 0.664 5.004 4.340 0.000 0.000 0.266 7 L C -0.880 176.026 176.870 0.061 0.000 1.002 7 L CA -1.261 53.622 54.840 0.072 0.000 0.818 7 L CB 2.457 44.591 42.059 0.125 0.000 1.325 7 L HN 0.280 nan 8.230 nan 0.000 0.418 8 V N 3.858 123.807 119.914 0.057 0.000 2.407 8 V HA 0.471 4.591 4.120 0.000 0.000 0.291 8 V C -0.331 175.801 176.094 0.063 0.000 1.018 8 V CA -0.336 61.991 62.300 0.046 0.000 0.842 8 V CB 1.840 33.678 31.823 0.025 0.000 0.996 8 V HN 0.471 nan 8.190 nan 0.000 0.426 9 L N 3.710 124.973 121.223 0.067 0.000 2.341 9 L HA 0.582 4.923 4.340 0.000 0.000 0.278 9 L C -0.487 176.417 176.870 0.057 0.000 1.005 9 L CA -0.656 54.232 54.840 0.079 0.000 0.818 9 L CB 2.059 44.174 42.059 0.093 0.000 1.259 9 L HN 0.521 nan 8.230 nan 0.000 0.418 10 D N 3.127 123.567 120.400 0.066 0.000 2.365 10 D HA 0.335 4.975 4.640 0.000 0.000 0.237 10 D C -0.928 175.390 176.300 0.030 0.000 1.190 10 D CA -0.028 54.006 54.000 0.058 0.000 0.867 10 D CB 1.179 42.033 40.800 0.091 0.000 1.050 10 D HN 0.076 nan 8.370 nan 0.000 0.491 11 V N 4.590 124.483 119.914 -0.035 0.000 2.555 11 V HA 0.414 4.534 4.120 0.000 0.000 0.302 11 V C -0.329 175.637 176.094 -0.214 0.000 1.038 11 V CA -1.016 61.214 62.300 -0.116 0.000 0.887 11 V CB 1.736 33.512 31.823 -0.079 0.000 0.991 11 V HN 0.510 nan 8.190 nan 0.000 0.434 12 L N 6.272 127.283 121.223 -0.353 0.000 2.322 12 L HA 0.765 5.105 4.340 0.000 0.000 0.281 12 L C -0.407 176.317 176.870 -0.242 0.000 1.014 12 L CA 0.082 54.714 54.840 -0.347 0.000 0.815 12 L CB 1.174 42.890 42.059 -0.572 0.000 1.247 12 L HN 0.812 nan 8.230 nan 0.000 0.421 13 K N 3.864 124.135 120.400 -0.215 0.000 2.536 13 K HA 0.749 5.069 4.320 0.000 0.000 0.269 13 K C -3.093 173.398 176.600 -0.182 0.000 0.965 13 K CA -1.933 54.254 56.287 -0.168 0.000 0.860 13 K CB 1.655 34.000 32.500 -0.259 0.000 1.423 13 K HN 0.217 nan 8.250 nan 0.000 0.438 14 P HA 0.095 nan 4.420 nan 0.000 0.274 14 P C 0.061 177.254 177.300 -0.179 0.000 1.260 14 P CA -0.430 62.566 63.100 -0.173 0.000 0.793 14 P CB 0.262 31.930 31.700 -0.053 0.000 1.048 15 H N -0.875 118.189 119.070 -0.010 0.000 2.521 15 H HA 0.032 4.588 4.556 0.000 0.000 0.286 15 H C 0.228 175.561 175.328 0.008 0.000 1.034 15 H CA 1.243 57.281 56.048 -0.016 0.000 1.278 15 H CB 0.225 29.980 29.762 -0.012 0.000 1.386 15 H HN 0.376 nan 8.280 nan 0.000 0.567 16 E N 1.023 121.297 120.200 0.123 0.000 2.238 16 E HA 0.280 4.630 4.350 0.000 0.000 0.267 16 E C -2.187 174.499 176.600 0.144 0.000 0.887 16 E CA -1.986 54.485 56.400 0.118 0.000 0.769 16 E CB 2.605 32.360 29.700 0.091 0.000 1.187 16 E HN 0.125 nan 8.360 nan 0.000 0.416 17 P HA 0.193 nan 4.420 nan 0.000 0.276 17 P C -0.404 177.022 177.300 0.211 0.000 1.261 17 P CA -0.531 62.674 63.100 0.175 0.000 0.800 17 P CB 1.160 32.941 31.700 0.135 0.000 1.066 18 K N -0.146 120.340 120.400 0.144 0.000 2.380 18 K HA 0.051 4.371 4.320 0.000 0.000 0.267 18 K C 1.693 178.373 176.600 0.134 0.000 0.990 18 K CA 0.391 56.740 56.287 0.103 0.000 0.946 18 K CB -0.127 32.413 32.500 0.066 0.000 0.937 18 K HN 0.514 nan 8.250 nan 0.000 0.491 19 T N -1.006 113.565 114.554 0.029 0.000 2.822 19 T HA -0.193 4.157 4.350 0.000 0.000 0.270 19 T C 1.870 176.628 174.700 0.096 0.000 1.064 19 T CA 1.688 63.785 62.100 -0.003 0.000 1.131 19 T CB -0.680 68.148 68.868 -0.067 0.000 0.858 19 T HN 0.716 nan 8.240 nan 0.000 0.483 20 I N -0.127 120.491 120.570 0.079 0.000 2.454 20 I HA -0.030 4.140 4.170 0.000 0.000 0.254 20 I C 2.255 178.432 176.117 0.099 0.000 1.156 20 I CA 0.761 62.105 61.300 0.073 0.000 1.433 20 I CB -0.834 37.193 38.000 0.045 0.000 1.082 20 I HN 0.083 nan 8.210 nan 0.000 0.432 21 V N 0.731 120.728 119.914 0.139 0.000 2.548 21 V HA -0.163 3.957 4.120 0.000 0.000 0.249 21 V C 2.336 178.500 176.094 0.118 0.000 1.055 21 V CA 1.675 64.040 62.300 0.108 0.000 1.065 21 V CB -0.834 31.047 31.823 0.097 0.000 0.681 21 V HN 0.289 nan 8.190 nan 0.000 0.462 22 F N 1.003 120.948 119.950 -0.009 0.000 2.163 22 F HA -0.020 4.507 4.527 0.000 0.000 0.297 22 F C 2.456 178.251 175.800 -0.010 0.000 1.094 22 F CA 1.286 59.278 58.000 -0.013 0.000 1.290 22 F CB -0.926 38.065 39.000 -0.014 0.000 1.017 22 F HN 0.076 nan 8.300 nan 0.000 0.483 23 A N 0.183 123.124 122.820 0.202 0.000 1.858 23 A HA -0.154 4.166 4.320 0.000 0.000 0.216 23 A C 2.269 179.891 177.584 0.063 0.000 1.190 23 A CA 1.597 53.699 52.037 0.108 0.000 0.617 23 A CB -1.155 17.892 19.000 0.080 0.000 0.827 23 A HN 0.354 nan 8.150 nan 0.000 0.443 24 L N -0.996 120.258 121.223 0.051 0.000 1.989 24 L HA -0.220 4.121 4.340 0.000 0.000 0.211 24 L C 2.654 179.527 176.870 0.005 0.000 1.071 24 L CA 1.959 56.813 54.840 0.023 0.000 0.749 24 L CB -0.399 41.671 42.059 0.018 0.000 0.890 24 L HN 0.314 nan 8.230 nan 0.000 0.431 25 K N 0.422 120.814 120.400 -0.013 0.000 2.074 25 K HA -0.181 4.139 4.320 0.000 0.000 0.209 25 K C 1.964 178.543 176.600 -0.036 0.000 1.048 25 K CA 1.651 57.910 56.287 -0.047 0.000 0.926 25 K CB -0.448 31.987 32.500 -0.109 0.000 0.713 25 K HN 0.160 nan 8.250 nan 0.000 0.444 26 L N 0.323 121.537 121.223 -0.015 0.000 2.093 26 L HA -0.138 4.202 4.340 0.000 0.000 0.208 26 L C 2.225 179.097 176.870 0.004 0.000 1.085 26 L CA 1.461 56.299 54.840 -0.004 0.000 0.755 26 L CB -0.498 41.578 42.059 0.029 0.000 0.904 26 L HN 0.322 nan 8.230 nan 0.000 0.435 27 S N -1.116 114.591 115.700 0.012 0.000 2.474 27 S HA -0.148 4.322 4.470 0.000 0.000 0.235 27 S C 1.460 176.062 174.600 0.003 0.000 0.997 27 S CA 0.695 58.902 58.200 0.012 0.000 0.949 27 S CB -0.290 62.920 63.200 0.017 0.000 0.766 27 S HN 0.477 nan 8.310 nan 0.000 0.517 28 E N 0.596 120.793 120.200 -0.004 0.000 2.502 28 E HA 0.241 4.591 4.350 0.000 0.000 0.194 28 E C -0.205 176.389 176.600 -0.010 0.000 1.062 28 E CA -0.221 56.175 56.400 -0.008 0.000 0.867 28 E CB -0.036 29.656 29.700 -0.013 0.000 0.888 28 E HN 0.567 nan 8.360 nan 0.000 0.510 29 L N 1.255 122.472 121.223 -0.010 0.000 2.426 29 L HA 0.016 4.356 4.340 0.000 0.000 0.271 29 L C 1.713 178.580 176.870 -0.005 0.000 1.169 29 L CA -0.027 54.806 54.840 -0.011 0.000 0.836 29 L CB 0.651 42.702 42.059 -0.013 0.000 1.112 29 L HN 0.055 nan 8.230 nan 0.000 0.465 30 E N 2.528 122.725 120.200 -0.005 0.000 2.132 30 E HA -0.292 4.058 4.350 0.000 0.000 0.218 30 E C 0.569 177.170 176.600 0.002 0.000 1.058 30 E CA 2.408 58.807 56.400 -0.002 0.000 0.882 30 E CB 0.037 29.736 29.700 -0.002 0.000 0.774 30 E HN 0.792 nan 8.360 nan 0.000 0.467 31 N N -0.826 117.877 118.700 0.005 0.000 2.610 31 N HA 0.176 4.917 4.740 0.000 0.000 0.309 31 N C -1.226 174.291 175.510 0.011 0.000 1.536 31 N CA -0.456 52.599 53.050 0.008 0.000 0.954 31 N CB 1.391 39.884 38.487 0.010 0.000 1.310 31 N HN -0.126 nan 8.380 nan 0.000 0.502 32 V N 1.093 121.013 119.914 0.009 0.000 2.370 32 V HA 0.114 4.234 4.120 0.000 0.000 0.283 32 V C 0.312 176.413 176.094 0.012 0.000 1.023 32 V CA -0.464 61.843 62.300 0.012 0.000 0.857 32 V CB 1.755 33.584 31.823 0.011 0.000 0.985 32 V HN 0.277 nan 8.190 nan 0.000 0.443 33 D N 3.415 123.823 120.400 0.014 0.000 2.249 33 D HA 0.201 4.841 4.640 0.000 0.000 0.205 33 D C 0.789 177.098 176.300 0.014 0.000 0.962 33 D CA 1.231 55.238 54.000 0.013 0.000 0.860 33 D CB 1.053 41.861 40.800 0.013 0.000 0.955 33 D HN 0.722 nan 8.370 nan 0.000 0.505 34 G N -0.806 108.005 108.800 0.017 0.000 2.523 34 G HA2 0.467 4.427 3.960 0.000 0.000 0.291 34 G HA3 0.467 4.427 3.960 0.000 0.000 0.291 34 G C -1.803 173.112 174.900 0.025 0.000 1.450 34 G CA -0.456 44.656 45.100 0.020 0.000 0.790 34 G HN -0.064 nan 8.290 nan 0.000 0.496 35 V N 1.006 120.937 119.914 0.029 0.000 2.888 35 V HA 0.658 4.778 4.120 0.000 0.000 0.309 35 V C -1.010 175.107 176.094 0.039 0.000 1.114 35 V CA -1.112 61.210 62.300 0.037 0.000 0.940 35 V CB 2.202 34.051 31.823 0.043 0.000 1.021 35 V HN 0.826 nan 8.190 nan 0.000 0.426 36 N N 3.785 122.511 118.700 0.043 0.000 2.410 36 N HA 0.542 5.282 4.740 0.000 0.000 0.287 36 N C -1.633 173.911 175.510 0.058 0.000 1.044 36 N CA -0.351 52.728 53.050 0.048 0.000 0.881 36 N CB 1.879 40.393 38.487 0.045 0.000 1.405 36 N HN 0.677 nan 8.380 nan 0.000 0.490 37 I N 2.943 123.547 120.570 0.057 0.000 2.382 37 I HA 0.180 4.350 4.170 0.000 0.000 0.286 37 I C -0.500 175.657 176.117 0.068 0.000 1.002 37 I CA -0.778 60.552 61.300 0.049 0.000 1.135 37 I CB 1.179 39.188 38.000 0.014 0.000 1.288 37 I HN 0.529 nan 8.210 nan 0.000 0.448 38 H N 6.358 125.416 119.070 -0.018 0.000 2.476 38 H HA 0.438 4.995 4.556 0.000 0.000 0.328 38 H C -0.982 174.329 175.328 -0.028 0.000 1.073 38 H CA -0.732 55.306 56.048 -0.017 0.000 1.229 38 H CB 1.533 31.289 29.762 -0.009 0.000 1.432 38 H HN 0.489 nan 8.280 nan 0.000 0.477 39 L N 4.598 125.619 121.223 -0.336 0.000 2.361 39 L HA 0.201 4.541 4.340 0.000 0.000 0.278 39 L C 0.373 177.131 176.870 -0.187 0.000 1.113 39 L CA 0.731 55.444 54.840 -0.212 0.000 0.849 39 L CB 0.780 42.726 42.059 -0.189 0.000 1.155 39 L HN 0.781 nan 8.230 nan 0.000 0.452 40 S N 3.243 118.931 115.700 -0.020 0.000 2.387 40 S HA 0.125 4.596 4.470 0.000 0.000 0.221 40 S C 0.213 174.819 174.600 0.012 0.000 1.041 40 S CA 0.495 58.725 58.200 0.051 0.000 0.959 40 S CB 0.002 63.248 63.200 0.077 0.000 0.843 40 S HN 0.763 nan 8.310 nan 0.000 0.488 41 E N -0.114 120.083 120.200 -0.005 0.000 2.388 41 E HA 0.336 4.686 4.350 0.000 0.000 0.289 41 E C -1.859 174.743 176.600 0.003 0.000 0.944 41 E CA -0.354 56.047 56.400 0.001 0.000 0.792 41 E CB 1.050 30.758 29.700 0.014 0.000 1.239 41 E HN 0.115 nan 8.360 nan 0.000 0.412 42 I N 3.842 124.423 120.570 0.017 0.000 2.336 42 I HA 0.315 4.485 4.170 0.000 0.000 0.292 42 I C 0.016 176.180 176.117 0.078 0.000 0.991 42 I CA -0.565 60.773 61.300 0.062 0.000 1.227 42 I CB 1.096 39.134 38.000 0.063 0.000 1.366 42 I HN 0.463 nan 8.210 nan 0.000 0.466 43 D N 4.113 124.577 120.400 0.107 0.000 2.494 43 D HA 0.133 4.773 4.640 0.000 0.000 0.259 43 D C 0.768 177.171 176.300 0.173 0.000 1.109 43 D CA -0.374 53.678 54.000 0.086 0.000 1.040 43 D CB 1.250 42.069 40.800 0.030 0.000 1.175 43 D HN 0.555 nan 8.370 nan 0.000 0.584 44 Q N -0.287 119.585 119.800 0.121 0.000 2.226 44 Q HA -0.074 4.266 4.340 0.000 0.000 0.204 44 Q C 0.979 177.155 176.000 0.293 0.000 0.975 44 Q CA 1.394 57.289 55.803 0.153 0.000 0.866 44 Q CB 0.079 28.862 28.738 0.075 0.000 0.915 44 Q HN 0.315 nan 8.270 nan 0.000 0.440 45 A N 0.359 123.283 122.820 0.174 0.000 2.498 45 A HA 0.230 4.550 4.320 0.000 0.000 0.238 45 A C 0.729 178.035 177.584 -0.462 0.000 1.225 45 A CA 0.493 52.558 52.037 0.046 0.000 0.978 45 A CB 0.824 19.834 19.000 0.016 0.000 1.142 45 A HN 0.441 nan 8.150 nan 0.000 0.552 46 T N -2.898 111.364 114.554 -0.486 0.000 2.696 46 T HA 0.733 5.083 4.350 0.000 0.000 0.291 46 T C -1.101 173.392 174.700 -0.346 0.000 1.095 46 T CA -0.675 61.118 62.100 -0.512 0.000 1.026 46 T CB 1.819 70.553 68.868 -0.223 0.000 1.390 46 T HN 0.157 nan 8.240 nan 0.000 0.513 47 E N 0.141 120.202 120.200 -0.231 0.000 2.383 47 E HA 0.455 4.805 4.350 0.000 0.000 0.275 47 E C -1.335 175.194 176.600 -0.119 0.000 0.918 47 E CA -1.151 55.180 56.400 -0.115 0.000 0.764 47 E CB 1.745 31.389 29.700 -0.093 0.000 1.252 47 E HN 0.496 nan 8.360 nan 0.000 0.449 48 N N 2.303 120.959 118.700 -0.075 0.000 2.443 48 N HA 0.407 5.147 4.740 0.000 0.000 0.269 48 N C -0.794 174.682 175.510 -0.056 0.000 0.985 48 N CA -0.305 52.708 53.050 -0.061 0.000 0.921 48 N CB 1.286 39.767 38.487 -0.010 0.000 1.195 48 N HN 0.464 nan 8.380 nan 0.000 0.492 49 I N -1.828 118.693 120.570 -0.082 0.000 2.740 49 I HA 0.561 4.731 4.170 0.000 0.000 0.303 49 I C -0.272 175.839 176.117 -0.010 0.000 1.044 49 I CA -0.947 60.319 61.300 -0.056 0.000 1.064 49 I CB 2.566 40.489 38.000 -0.129 0.000 1.249 49 I HN 0.036 nan 8.210 nan 0.000 0.433 50 K N 5.842 126.269 120.400 0.045 0.000 2.367 50 K HA 0.551 4.871 4.320 0.000 0.000 0.263 50 K C -1.411 175.219 176.600 0.049 0.000 1.000 50 K CA -0.559 55.759 56.287 0.052 0.000 0.891 50 K CB 1.110 33.649 32.500 0.065 0.000 1.117 50 K HN 0.719 nan 8.250 nan 0.000 0.443 51 I N 3.930 124.521 120.570 0.036 0.000 2.307 51 I HA 0.132 4.302 4.170 0.000 0.000 0.289 51 I C -0.150 175.996 176.117 0.048 0.000 1.021 51 I CA -0.497 60.829 61.300 0.044 0.000 1.224 51 I CB 1.729 39.760 38.000 0.051 0.000 1.376 51 I HN 0.449 nan 8.210 nan 0.000 0.470 52 T N 7.579 122.159 114.554 0.044 0.000 2.749 52 T HA 0.579 4.929 4.350 0.000 0.000 0.287 52 T C -0.040 174.684 174.700 0.040 0.000 0.970 52 T CA -0.253 61.870 62.100 0.038 0.000 0.980 52 T CB 0.707 69.590 68.868 0.026 0.000 0.924 52 T HN 0.280 nan 8.240 nan 0.000 0.456 53 I N 3.979 124.575 120.570 0.043 0.000 2.406 53 I HA 0.475 4.645 4.170 0.000 0.000 0.290 53 I C -0.794 175.344 176.117 0.036 0.000 0.999 53 I CA -1.071 60.253 61.300 0.041 0.000 1.124 53 I CB 1.771 39.798 38.000 0.045 0.000 1.289 53 I HN 0.322 nan 8.210 nan 0.000 0.441 54 L N 5.793 127.034 121.223 0.029 0.000 2.334 54 L HA 0.996 5.336 4.340 0.000 0.000 0.276 54 L C 0.003 176.886 176.870 0.023 0.000 1.014 54 L CA 0.336 55.191 54.840 0.025 0.000 0.815 54 L CB 1.660 43.731 42.059 0.020 0.000 1.268 54 L HN 0.788 nan 8.230 nan 0.000 0.428 55 G N 3.057 111.871 108.800 0.022 0.000 2.341 55 G HA2 0.137 4.097 3.960 0.000 0.000 0.299 55 G HA3 0.137 4.097 3.960 0.000 0.000 0.299 55 G C -2.014 172.897 174.900 0.019 0.000 1.274 55 G CA -0.787 44.325 45.100 0.020 0.000 0.853 55 G HN 0.757 nan 8.290 nan 0.000 0.493 56 N N -0.093 118.617 118.700 0.017 0.000 2.314 56 N HA 0.344 5.084 4.740 0.000 0.000 0.294 56 N C 0.039 175.560 175.510 0.018 0.000 1.029 56 N CA -0.380 52.679 53.050 0.016 0.000 0.845 56 N CB 1.262 39.756 38.487 0.012 0.000 1.321 56 N HN 0.644 nan 8.380 nan 0.000 0.481 57 N N 2.470 121.182 118.700 0.020 0.000 2.669 57 N HA -0.192 4.548 4.740 0.000 0.000 0.266 57 N C -1.060 174.467 175.510 0.029 0.000 1.024 57 N CA 0.398 53.462 53.050 0.023 0.000 0.766 57 N CB -0.876 37.622 38.487 0.018 0.000 0.898 57 N HN 0.507 nan 8.380 nan 0.000 0.548 58 L N 0.096 121.342 121.223 0.038 0.000 2.456 58 L HA 0.099 4.439 4.340 0.000 0.000 0.272 58 L C 0.858 177.766 176.870 0.063 0.000 1.189 58 L CA 0.034 54.903 54.840 0.047 0.000 0.846 58 L CB 0.346 42.440 42.059 0.059 0.000 1.111 58 L HN 0.324 nan 8.230 nan 0.000 0.475 59 D N 1.630 122.061 120.400 0.051 0.000 2.456 59 D HA 0.012 4.652 4.640 0.000 0.000 0.219 59 D C 0.562 176.899 176.300 0.062 0.000 1.126 59 D CA -0.256 53.778 54.000 0.057 0.000 0.890 59 D CB 0.611 41.426 40.800 0.024 0.000 1.025 59 D HN 0.385 nan 8.370 nan 0.000 0.511 60 Y N 3.907 124.212 120.300 0.008 0.000 2.081 60 Y HA -0.240 4.310 4.550 0.000 0.000 0.280 60 Y C 1.749 177.655 175.900 0.010 0.000 1.163 60 Y CA 1.763 59.869 58.100 0.011 0.000 1.135 60 Y CB 0.350 38.817 38.460 0.011 0.000 0.970 60 Y HN 0.400 nan 8.280 nan 0.000 0.498 61 E N 0.073 120.272 120.200 -0.002 0.000 2.153 61 E HA -0.268 4.082 4.350 0.000 0.000 0.194 61 E C 2.149 178.685 176.600 -0.105 0.000 0.988 61 E CA 1.415 57.780 56.400 -0.060 0.000 0.811 61 E CB -0.402 29.317 29.700 0.032 0.000 0.746 61 E HN 0.708 nan 8.360 nan 0.000 0.466 62 Q N 0.372 120.127 119.800 -0.075 0.000 2.083 62 Q HA -0.079 4.261 4.340 0.000 0.000 0.198 62 Q C 2.290 178.225 176.000 -0.108 0.000 0.969 62 Q CA 0.867 56.628 55.803 -0.071 0.000 0.838 62 Q CB -0.002 28.712 28.738 -0.039 0.000 0.900 62 Q HN 0.244 nan 8.270 nan 0.000 0.436 63 I N 0.816 121.300 120.570 -0.144 0.000 2.286 63 I HA -0.268 3.902 4.170 0.000 0.000 0.248 63 I C 2.573 178.564 176.117 -0.210 0.000 1.115 63 I CA 1.218 62.424 61.300 -0.156 0.000 1.392 63 I CB -0.339 37.568 38.000 -0.154 0.000 1.065 63 I HN 0.243 nan 8.210 nan 0.000 0.418 64 K N 1.336 121.532 120.400 -0.340 0.000 2.057 64 K HA -0.152 4.168 4.320 0.000 0.000 0.207 64 K C 2.147 178.656 176.600 -0.152 0.000 1.049 64 K CA 1.639 57.745 56.287 -0.301 0.000 0.931 64 K CB -0.383 31.886 32.500 -0.384 0.000 0.714 64 K HN 0.343 nan 8.250 nan 0.000 0.440 65 G N 0.756 109.478 108.800 -0.130 0.000 2.459 65 G HA2 -0.245 3.715 3.960 0.000 0.000 0.217 65 G HA3 -0.245 3.715 3.960 0.000 0.000 0.217 65 G C 1.509 176.350 174.900 -0.098 0.000 1.183 65 G CA 1.129 46.175 45.100 -0.090 0.000 0.776 65 G HN 0.209 nan 8.290 nan 0.000 0.552 66 V N 1.290 121.138 119.914 -0.110 0.000 2.324 66 V HA -0.224 3.896 4.120 0.000 0.000 0.250 66 V C 2.810 178.793 176.094 -0.184 0.000 1.060 66 V CA 1.820 64.038 62.300 -0.137 0.000 1.042 66 V CB -0.430 31.320 31.823 -0.120 0.000 0.650 66 V HN 0.418 nan 8.190 nan 0.000 0.450 67 I N -0.393 120.105 120.570 -0.121 0.000 2.252 67 I HA -0.211 3.959 4.170 0.000 0.000 0.245 67 I C 2.535 178.629 176.117 -0.039 0.000 1.102 67 I CA 1.577 62.847 61.300 -0.049 0.000 1.385 67 I CB -0.391 37.648 38.000 0.065 0.000 1.064 67 I HN 0.401 nan 8.210 nan 0.000 0.414 68 E N 0.430 120.600 120.200 -0.050 0.000 2.107 68 E HA -0.096 4.254 4.350 0.000 0.000 0.191 68 E C 0.479 177.047 176.600 -0.054 0.000 0.982 68 E CA 0.427 56.809 56.400 -0.030 0.000 0.809 68 E CB 0.016 29.700 29.700 -0.027 0.000 0.756 68 E HN 0.456 nan 8.360 nan 0.000 0.459 72 G N -0.376 108.548 108.800 0.206 0.000 2.502 72 G HA2 0.632 4.593 3.960 0.000 0.000 0.305 72 G HA3 0.632 4.593 3.960 0.000 0.000 0.305 72 G C -0.983 173.957 174.900 0.066 0.000 1.190 72 G CA -0.293 44.908 45.100 0.168 0.000 0.933 72 G HN 0.933 nan 8.290 nan 0.000 0.503 73 V N 0.512 120.419 119.914 -0.013 0.000 2.841 73 V HA 0.535 4.655 4.120 0.000 0.000 0.310 73 V C -0.659 175.402 176.094 -0.055 0.000 1.090 73 V CA -0.998 61.289 62.300 -0.020 0.000 0.930 73 V CB 1.909 33.725 31.823 -0.012 0.000 1.014 73 V HN 0.609 nan 8.190 nan 0.000 0.425 74 I N 6.195 126.781 120.570 0.026 0.000 2.322 74 I HA 0.320 4.490 4.170 0.000 0.000 0.292 74 I C 1.110 177.320 176.117 0.156 0.000 1.060 74 I CA 0.049 61.389 61.300 0.066 0.000 1.309 74 I CB 0.684 38.750 38.000 0.110 0.000 1.415 74 I HN 0.771 nan 8.210 nan 0.000 0.492 75 H N 3.382 122.478 119.070 0.043 0.000 2.448 75 H HA 0.033 4.589 4.556 0.000 0.000 0.292 75 H C 0.652 176.003 175.328 0.038 0.000 1.035 75 H CA 0.398 56.466 56.048 0.034 0.000 1.349 75 H CB 0.544 30.317 29.762 0.019 0.000 1.425 75 H HN 0.685 nan 8.280 nan 0.000 0.539 76 S N -0.495 115.308 115.700 0.172 0.000 2.567 76 S HA 0.273 4.744 4.470 0.000 0.000 0.270 76 S C -1.278 173.381 174.600 0.097 0.000 1.152 76 S CA -1.071 57.192 58.200 0.106 0.000 0.835 76 S CB 1.827 65.071 63.200 0.073 0.000 1.115 76 S HN -0.099 nan 8.310 nan 0.000 0.459 77 V N 3.262 123.217 119.914 0.069 0.000 2.277 77 V HA 0.329 4.449 4.120 0.000 0.000 0.269 77 V C -0.048 176.064 176.094 0.030 0.000 1.036 77 V CA -0.409 61.926 62.300 0.059 0.000 0.821 77 V CB 0.706 32.535 31.823 0.010 0.000 1.052 77 V HN 0.954 nan 8.190 nan 0.000 0.462 78 D N 2.680 123.101 120.400 0.036 0.000 2.194 78 D HA 0.025 4.665 4.640 0.000 0.000 0.204 78 D C 0.783 177.089 176.300 0.011 0.000 0.964 78 D CA 0.897 54.910 54.000 0.020 0.000 0.846 78 D CB 0.830 41.643 40.800 0.021 0.000 0.962 78 D HN 0.637 nan 8.370 nan 0.000 0.490 79 E N -0.048 120.160 120.200 0.015 0.000 2.321 79 E HA 0.414 4.764 4.350 0.000 0.000 0.278 79 E C -1.783 174.824 176.600 0.011 0.000 0.902 79 E CA -0.502 55.902 56.400 0.008 0.000 0.758 79 E CB 2.651 32.354 29.700 0.006 0.000 1.213 79 E HN -0.294 nan 8.360 nan 0.000 0.426 80 V N 3.128 123.043 119.914 0.001 0.000 2.638 80 V HA 0.503 4.624 4.120 0.000 0.000 0.306 80 V C -0.630 175.464 176.094 0.001 0.000 1.052 80 V CA -0.798 61.503 62.300 0.000 0.000 0.885 80 V CB 1.833 33.644 31.823 -0.020 0.000 0.999 80 V HN 0.464 nan 8.190 nan 0.000 0.424 81 V N 2.869 122.787 119.914 0.008 0.000 2.588 81 V HA 0.970 5.090 4.120 0.000 0.000 0.304 81 V C 0.030 176.128 176.094 0.008 0.000 1.042 81 V CA -0.372 61.932 62.300 0.006 0.000 0.877 81 V CB 1.708 33.537 31.823 0.009 0.000 0.996 81 V HN 1.133 nan 8.190 nan 0.000 0.425 82 A N 2.760 125.583 122.820 0.004 0.000 2.549 82 A HA 1.047 5.367 4.320 0.000 0.000 0.297 82 A C 0.029 177.615 177.584 0.004 0.000 1.061 82 A CA 0.050 52.090 52.037 0.005 0.000 0.690 82 A CB 1.895 20.895 19.000 0.001 0.000 1.287 82 A HN 2.247 nan 8.150 nan 0.000 0.402 83 G N 0.673 109.476 108.800 0.006 0.000 2.342 83 G HA2 -0.024 3.936 3.960 0.000 0.000 0.220 83 G HA3 -0.024 3.936 3.960 0.000 0.000 0.220 83 G C 0.327 175.230 174.900 0.005 0.000 1.243 83 G CA 0.118 45.220 45.100 0.004 0.000 1.083 83 G HN 0.803 nan 8.290 nan 0.000 0.500 84 K N -0.681 119.721 120.400 0.004 0.000 2.044 84 K HA 0.217 4.537 4.320 0.000 0.000 0.204 84 K C 1.091 177.694 176.600 0.005 0.000 1.049 84 K CA 1.022 57.312 56.287 0.004 0.000 0.945 84 K CB 0.072 32.574 32.500 0.003 0.000 0.724 84 K HN 0.338 nan 8.250 nan 0.000 0.440 85 I N 1.481 122.053 120.570 0.004 0.000 2.498 85 I HA 0.173 4.343 4.170 0.000 0.000 0.301 85 I C -0.014 176.105 176.117 0.004 0.000 0.984 85 I CA -1.267 60.035 61.300 0.004 0.000 1.204 85 I CB 1.267 39.269 38.000 0.003 0.000 1.362 85 I HN -0.046 nan 8.210 nan 0.000 0.471 86 I N 5.376 125.949 120.570 0.005 0.000 2.379 86 I HA 0.124 4.294 4.170 0.000 0.000 0.290 86 I C 0.184 176.302 176.117 0.003 0.000 1.063 86 I CA 0.117 61.420 61.300 0.005 0.000 1.351 86 I CB 0.742 38.745 38.000 0.006 0.000 1.410 86 I HN 0.111 nan 8.210 nan 0.000 0.505 87 V N 6.738 126.654 119.914 0.002 0.000 2.532 87 V HA 0.441 4.561 4.120 0.000 0.000 0.295 87 V C 0.153 176.247 176.094 0.000 0.000 1.041 87 V CA -0.824 61.477 62.300 0.001 0.000 0.926 87 V CB 1.596 33.419 31.823 -0.000 0.000 0.992 87 V HN 0.526 nan 8.190 nan 0.000 0.457 88 E N 1.504 121.704 120.200 -0.001 0.000 2.202 88 E HA 0.386 4.736 4.350 0.000 0.000 0.272 88 E C -0.180 176.418 176.600 -0.003 0.000 0.951 88 E CA -0.358 56.041 56.400 -0.002 0.000 0.813 88 E CB 1.963 31.662 29.700 -0.002 0.000 1.151 88 E HN 0.588 nan 8.360 nan 0.000 0.398 89 S N 0.773 116.470 115.700 -0.004 0.000 2.572 89 S HA 0.194 4.664 4.470 0.000 0.000 0.279 89 S C 0.207 174.804 174.600 -0.005 0.000 1.341 89 S CA -0.496 57.702 58.200 -0.005 0.000 1.043 89 S CB 0.411 63.608 63.200 -0.006 0.000 0.887 89 S HN 0.262 nan 8.310 nan 0.000 0.516 90 V N 0.000 119.911 119.914 -0.004 0.000 2.409 90 V HA 0.000 4.120 4.120 0.000 0.000 0.244 90 V CA 0.000 62.298 62.300 -0.004 0.000 1.235 90 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 90 V HN 0.000 nan 8.190 nan 0.000 0.556