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 3ia0_1_N DATA FIRST_RESID 3 DATA SEQUENCE KERIIQEFVP GKQVTLAHLI AHPGEELAKK IGVPDAVAIG IMTLTPGETA DATA SEQUENCE MIAGDLALKA ADVHIGFLDR FSGALVIYGS VGAVEEALSQ TVSGLGRLLN DATA SEQUENCE YTLCEMTKSL E 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.603 176.600 0.004 0.000 0.988 3 K CA 0.000 56.289 56.287 0.004 0.000 0.838 3 K CB 0.000 32.502 32.500 0.004 0.000 1.064 4 E N 1.252 121.456 120.200 0.005 0.000 2.272 4 E HA 0.359 4.709 4.350 -0.000 0.000 0.269 4 E C -1.382 175.222 176.600 0.007 0.000 0.877 4 E CA -0.660 55.743 56.400 0.006 0.000 0.755 4 E CB 2.227 31.930 29.700 0.006 0.000 1.192 4 E HN 0.214 nan 8.360 nan 0.000 0.422 5 R N 2.793 123.298 120.500 0.008 0.000 2.295 5 R HA 0.480 4.819 4.340 -0.000 0.000 0.324 5 R C -0.418 175.888 176.300 0.011 0.000 0.968 5 R CA -0.680 55.426 56.100 0.010 0.000 0.837 5 R CB 0.973 31.278 30.300 0.009 0.000 1.133 5 R HN 0.324 nan 8.270 nan 0.000 0.450 6 I N 4.709 125.288 120.570 0.014 0.000 2.509 6 I HA 0.387 4.557 4.170 -0.000 0.000 0.293 6 I C 0.362 176.491 176.117 0.021 0.000 1.020 6 I CA -0.985 60.325 61.300 0.015 0.000 1.088 6 I CB 1.859 39.868 38.000 0.016 0.000 1.267 6 I HN 0.534 nan 8.210 nan 0.000 0.430 7 I N 5.115 125.696 120.570 0.018 0.000 2.428 7 I HA 0.239 4.408 4.170 -0.000 0.000 0.289 7 I C -0.001 176.132 176.117 0.026 0.000 1.019 7 I CA -0.375 60.938 61.300 0.022 0.000 1.351 7 I CB 0.716 38.722 38.000 0.010 0.000 1.412 7 I HN 0.462 nan 8.210 nan 0.000 0.513 8 Q N 6.129 125.956 119.800 0.046 0.000 2.337 8 Q HA 0.309 4.649 4.340 -0.000 0.000 0.264 8 Q C -1.223 174.813 176.000 0.060 0.000 1.007 8 Q CA -0.551 55.289 55.803 0.060 0.000 0.727 8 Q CB 1.975 30.768 28.738 0.091 0.000 1.256 8 Q HN 0.521 nan 8.270 nan 0.000 0.467 9 E N 3.278 123.466 120.200 -0.020 0.000 2.166 9 E HA 0.132 4.481 4.350 -0.000 0.000 0.279 9 E C -0.655 175.888 176.600 -0.094 0.000 1.095 9 E CA -0.195 56.117 56.400 -0.148 0.000 0.888 9 E CB 0.242 29.857 29.700 -0.142 0.000 1.041 9 E HN 0.353 nan 8.360 nan 0.000 0.414 10 F N 1.521 121.470 119.950 -0.002 0.000 2.385 10 F HA 0.562 5.088 4.527 -0.000 0.000 0.336 10 F C -0.063 175.735 175.800 -0.004 0.000 1.100 10 F CA -1.192 56.806 58.000 -0.002 0.000 1.116 10 F CB 0.583 39.583 39.000 0.000 0.000 1.166 10 F HN 0.069 nan 8.300 nan 0.000 0.511 11 V N -0.193 119.837 119.914 0.193 0.000 3.087 11 V HA 0.696 4.816 4.120 -0.000 0.000 0.306 11 V C -2.774 173.383 176.094 0.104 0.000 1.187 11 V CA -2.087 60.283 62.300 0.116 0.000 0.999 11 V CB 1.078 32.916 31.823 0.024 0.000 1.049 11 V HN 0.756 nan 8.190 nan 0.000 0.431 12 P HA 0.518 nan 4.420 nan 0.000 0.271 12 P C 0.347 177.642 177.300 -0.009 0.000 1.216 12 P CA 0.451 63.574 63.100 0.038 0.000 0.776 12 P CB 0.739 32.458 31.700 0.032 0.000 0.881 13 G N 1.619 110.402 108.800 -0.029 0.000 2.580 13 G HA2 0.366 4.325 3.960 -0.000 0.000 0.278 13 G HA3 0.366 4.325 3.960 -0.000 0.000 0.278 13 G C -0.803 173.997 174.900 -0.166 0.000 1.212 13 G CA -0.714 44.339 45.100 -0.079 0.000 0.939 13 G HN 0.415 nan 8.290 nan 0.000 0.513 14 K N 0.620 120.844 120.400 -0.294 0.000 2.389 14 K HA 0.329 4.649 4.320 -0.000 0.000 0.261 14 K C -0.636 175.611 176.600 -0.588 0.000 1.014 14 K CA -0.223 55.650 56.287 -0.690 0.000 0.920 14 K CB 1.516 33.427 32.500 -0.982 0.000 1.149 14 K HN 0.608 nan 8.250 nan 0.000 0.444 15 Q N 1.940 121.568 119.800 -0.287 0.000 2.352 15 Q HA 0.226 4.566 4.340 -0.000 0.000 0.270 15 Q C -1.656 174.464 176.000 0.201 0.000 1.006 15 Q CA -0.703 55.112 55.803 0.019 0.000 0.880 15 Q CB 2.013 30.744 28.738 -0.012 0.000 1.392 15 Q HN 0.303 nan 8.270 nan 0.000 0.401 16 V N 3.940 123.988 119.914 0.223 0.000 2.334 16 V HA 0.202 4.322 4.120 -0.000 0.000 0.267 16 V C 0.655 176.803 176.094 0.089 0.000 1.040 16 V CA 0.003 62.391 62.300 0.146 0.000 0.866 16 V CB 0.837 32.726 31.823 0.110 0.000 1.019 16 V HN 0.999 nan 8.190 nan 0.000 0.468 17 T N 5.373 119.970 114.554 0.072 0.000 2.937 17 T HA 0.208 4.558 4.350 -0.000 0.000 0.260 17 T C 0.218 174.948 174.700 0.049 0.000 1.051 17 T CA 0.909 63.040 62.100 0.052 0.000 1.141 17 T CB -0.060 68.834 68.868 0.044 0.000 0.879 17 T HN 0.554 nan 8.240 nan 0.000 0.459 18 L N -1.853 119.402 121.223 0.053 0.000 2.506 18 L HA 0.914 5.254 4.340 -0.000 0.000 0.257 18 L C -1.535 175.373 176.870 0.064 0.000 0.964 18 L CA -1.808 53.067 54.840 0.059 0.000 0.836 18 L CB 1.655 43.748 42.059 0.055 0.000 1.384 18 L HN -0.148 nan 8.230 nan 0.000 0.410 19 A N 0.720 123.585 122.820 0.075 0.000 2.651 19 A HA 0.689 5.009 4.320 -0.000 0.000 0.290 19 A C -1.547 176.088 177.584 0.085 0.000 1.185 19 A CA -0.207 51.866 52.037 0.060 0.000 0.746 19 A CB 0.002 19.017 19.000 0.024 0.000 1.213 19 A HN 0.964 nan 8.150 nan 0.000 0.429 20 H N 2.078 121.145 119.070 -0.005 0.000 2.538 20 H HA 0.637 5.193 4.556 -0.000 0.000 0.353 20 H C -0.875 174.447 175.328 -0.010 0.000 1.109 20 H CA -0.618 55.428 56.048 -0.003 0.000 1.192 20 H CB 1.368 31.133 29.762 0.005 0.000 1.555 20 H HN 0.581 nan 8.280 nan 0.000 0.518 21 L N 6.918 127.914 121.223 -0.379 0.000 2.295 21 L HA 0.471 4.811 4.340 -0.000 0.000 0.285 21 L C -1.203 175.557 176.870 -0.185 0.000 1.035 21 L CA -0.559 54.155 54.840 -0.210 0.000 0.806 21 L CB 0.626 42.574 42.059 -0.184 0.000 1.214 21 L HN 0.792 nan 8.230 nan 0.000 0.426 22 I N 5.482 126.038 120.570 -0.024 0.000 2.521 22 I HA 0.307 4.477 4.170 -0.000 0.000 0.277 22 I C 0.186 176.270 176.117 -0.056 0.000 1.054 22 I CA -0.429 60.883 61.300 0.020 0.000 1.117 22 I CB 1.672 39.739 38.000 0.111 0.000 1.217 22 I HN 0.724 nan 8.210 nan 0.000 0.469 23 A N 4.031 126.769 122.820 -0.137 0.000 2.363 23 A HA 0.491 4.811 4.320 -0.000 0.000 0.270 23 A C 0.110 177.484 177.584 -0.350 0.000 1.121 23 A CA 0.017 51.825 52.037 -0.381 0.000 0.800 23 A CB -0.281 18.390 19.000 -0.549 0.000 1.052 23 A HN 0.939 nan 8.150 nan 0.000 0.493 24 H N -0.133 118.950 119.070 0.021 0.000 2.847 24 H HA -0.116 4.440 4.556 -0.000 0.000 0.336 24 H C -2.249 173.093 175.328 0.024 0.000 1.221 24 H CA 0.271 56.331 56.048 0.019 0.000 1.162 24 H CB -1.525 28.245 29.762 0.015 0.000 1.566 24 H HN 0.602 nan 8.280 nan 0.000 0.430 25 P HA 0.077 nan 4.420 nan 0.000 0.220 25 P C 1.055 178.391 177.300 0.060 0.000 1.152 25 P CA 1.614 64.752 63.100 0.063 0.000 0.812 25 P CB 0.609 32.334 31.700 0.042 0.000 0.792 26 G N 0.181 109.017 108.800 0.060 0.000 2.692 26 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.686 26 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.686 26 G C 0.495 175.410 174.900 0.026 0.000 1.243 26 G CA -0.060 45.065 45.100 0.043 0.000 0.782 26 G HN 0.211 nan 8.290 nan 0.000 0.625 27 E N -0.104 120.106 120.200 0.017 0.000 2.110 27 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 27 E C 2.022 178.626 176.600 0.007 0.000 0.988 27 E CA 1.636 58.040 56.400 0.007 0.000 0.804 27 E CB -0.013 29.689 29.700 0.003 0.000 0.745 27 E HN 0.680 nan 8.360 nan 0.000 0.458 28 E N 0.211 120.418 120.200 0.010 0.000 2.031 28 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 28 E C 2.247 178.855 176.600 0.013 0.000 0.994 28 E CA 1.198 57.604 56.400 0.010 0.000 0.800 28 E CB -0.184 29.522 29.700 0.010 0.000 0.752 28 E HN 0.264 nan 8.360 nan 0.000 0.447 29 L N 0.955 122.190 121.223 0.020 0.000 2.046 29 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 29 L C 2.332 179.219 176.870 0.029 0.000 1.077 29 L CA 2.275 57.130 54.840 0.026 0.000 0.747 29 L CB -0.869 41.209 42.059 0.033 0.000 0.896 29 L HN 0.258 nan 8.230 nan 0.000 0.432 30 A N -0.723 122.110 122.820 0.021 0.000 1.908 30 A HA -0.303 4.016 4.320 -0.000 0.000 0.218 30 A C 2.471 180.061 177.584 0.011 0.000 1.181 30 A CA 2.193 54.237 52.037 0.012 0.000 0.627 30 A CB -0.650 18.345 19.000 -0.009 0.000 0.818 30 A HN 0.500 nan 8.150 nan 0.000 0.445 31 K N -0.624 119.780 120.400 0.005 0.000 2.026 31 K HA -0.162 4.158 4.320 -0.000 0.000 0.208 31 K C 2.040 178.645 176.600 0.008 0.000 1.048 31 K CA 1.422 57.710 56.287 0.002 0.000 0.929 31 K CB -0.080 32.419 32.500 -0.001 0.000 0.713 31 K HN 0.200 nan 8.250 nan 0.000 0.439 32 K N 0.720 121.128 120.400 0.013 0.000 2.032 32 K HA -0.139 4.181 4.320 -0.000 0.000 0.209 32 K C 2.065 178.680 176.600 0.025 0.000 1.048 32 K CA 1.377 57.672 56.287 0.013 0.000 0.927 32 K CB -0.332 32.177 32.500 0.016 0.000 0.712 32 K HN 0.293 nan 8.250 nan 0.000 0.441 33 I N -0.091 120.512 120.570 0.056 0.000 2.546 33 I HA -0.114 4.056 4.170 -0.000 0.000 0.255 33 I C 0.883 177.089 176.117 0.147 0.000 1.163 33 I CA 0.862 62.235 61.300 0.120 0.000 1.457 33 I CB -0.184 37.906 38.000 0.151 0.000 1.092 33 I HN 0.376 nan 8.210 nan 0.000 0.434 34 G N 1.824 110.673 108.800 0.082 0.000 2.204 34 G HA2 -0.161 3.798 3.960 -0.000 0.000 0.244 34 G HA3 -0.161 3.798 3.960 -0.000 0.000 0.244 34 G C -0.005 174.952 174.900 0.096 0.000 1.062 34 G CA 0.160 45.304 45.100 0.074 0.000 0.798 34 G HN 0.352 nan 8.290 nan 0.000 0.496 35 V N -3.774 116.156 119.914 0.028 0.000 3.074 35 V HA 0.972 5.092 4.120 -0.000 0.000 0.314 35 V C -2.185 173.796 176.094 -0.188 0.000 1.117 35 V CA -2.815 59.427 62.300 -0.097 0.000 1.014 35 V CB 1.706 33.481 31.823 -0.081 0.000 1.057 35 V HN 0.078 nan 8.190 nan 0.000 0.438 36 P HA 0.288 nan 4.420 nan 0.000 0.269 36 P C -0.902 176.287 177.300 -0.186 0.000 1.215 36 P CA 0.216 63.139 63.100 -0.295 0.000 0.780 36 P CB 0.337 31.767 31.700 -0.450 0.000 0.898 37 D N 1.012 121.348 120.400 -0.106 0.000 2.383 37 D HA 0.426 5.066 4.640 -0.000 0.000 0.248 37 D C 0.374 176.649 176.300 -0.043 0.000 1.170 37 D CA 0.576 54.543 54.000 -0.056 0.000 0.977 37 D CB 0.266 41.048 40.800 -0.030 0.000 1.120 37 D HN 0.466 nan 8.370 nan 0.000 0.481 38 A N -0.348 122.468 122.820 -0.007 0.000 2.887 38 A HA -0.074 4.246 4.320 -0.000 0.000 0.257 38 A C 0.202 177.795 177.584 0.014 0.000 1.372 38 A CA 1.091 53.137 52.037 0.015 0.000 0.879 38 A CB -2.467 16.538 19.000 0.009 0.000 1.082 38 A HN 1.107 nan 8.150 nan 0.000 0.703 39 V N -4.360 115.555 119.914 0.002 0.000 2.962 39 V HA 0.989 5.109 4.120 -0.000 0.000 0.313 39 V C 0.484 176.582 176.094 0.008 0.000 1.099 39 V CA -0.619 61.697 62.300 0.026 0.000 0.971 39 V CB 1.416 33.286 31.823 0.078 0.000 1.028 39 V HN 1.958 nan 8.190 nan 0.000 0.430 40 A N 3.657 126.472 122.820 -0.007 0.000 2.327 40 A HA 0.795 5.115 4.320 -0.000 0.000 0.255 40 A C -0.199 177.403 177.584 0.030 0.000 1.099 40 A CA -0.332 51.680 52.037 -0.042 0.000 0.801 40 A CB 0.170 19.123 19.000 -0.079 0.000 1.062 40 A HN 0.989 nan 8.150 nan 0.000 0.496 41 I N -0.225 120.353 120.570 0.013 0.000 2.619 41 I HA 0.479 4.649 4.170 -0.000 0.000 0.292 41 I C 0.330 176.460 176.117 0.022 0.000 1.100 41 I CA -0.425 60.902 61.300 0.044 0.000 1.043 41 I CB 2.402 40.433 38.000 0.052 0.000 1.239 41 I HN 0.759 nan 8.210 nan 0.000 0.420 42 G N 6.876 115.682 108.800 0.009 0.000 2.416 42 G HA2 0.772 4.732 3.960 -0.000 0.000 0.324 42 G HA3 0.772 4.732 3.960 -0.000 0.000 0.324 42 G C -1.021 173.872 174.900 -0.010 0.000 1.194 42 G CA -0.357 44.739 45.100 -0.007 0.000 0.922 42 G HN 0.443 nan 8.290 nan 0.000 0.467 43 I N 2.018 122.605 120.570 0.029 0.000 2.466 43 I HA 0.425 4.594 4.170 -0.000 0.000 0.289 43 I C -0.242 175.896 176.117 0.035 0.000 1.026 43 I CA -0.459 60.857 61.300 0.026 0.000 1.078 43 I CB 2.148 40.188 38.000 0.067 0.000 1.249 43 I HN 0.188 nan 8.210 nan 0.000 0.429 44 M N 4.984 124.590 119.600 0.010 0.000 2.393 44 M HA 0.415 4.895 4.480 -0.000 0.000 0.299 44 M C -0.433 175.889 176.300 0.037 0.000 1.103 44 M CA -0.676 54.637 55.300 0.023 0.000 0.910 44 M CB 2.601 35.202 32.600 0.002 0.000 1.659 44 M HN 0.561 nan 8.290 nan 0.000 0.445 45 T N 2.073 116.657 114.554 0.050 0.000 2.824 45 T HA 0.844 5.194 4.350 -0.000 0.000 0.280 45 T C -0.890 173.851 174.700 0.070 0.000 0.995 45 T CA -0.640 61.497 62.100 0.061 0.000 1.009 45 T CB 0.812 69.714 68.868 0.057 0.000 0.955 45 T HN 0.627 nan 8.240 nan 0.000 0.452 46 L N 2.568 123.839 121.223 0.080 0.000 2.422 46 L HA 0.694 5.034 4.340 -0.000 0.000 0.264 46 L C -0.289 176.648 176.870 0.112 0.000 0.984 46 L CA -0.920 53.987 54.840 0.112 0.000 0.819 46 L CB 2.874 44.994 42.059 0.101 0.000 1.330 46 L HN 0.730 nan 8.230 nan 0.000 0.410 47 T N 1.951 116.585 114.554 0.133 0.000 2.881 47 T HA 0.478 4.828 4.350 -0.000 0.000 0.290 47 T C -2.713 172.024 174.700 0.063 0.000 1.000 47 T CA -1.177 60.968 62.100 0.076 0.000 0.978 47 T CB 2.314 71.199 68.868 0.028 0.000 0.997 47 T HN 0.285 nan 8.240 nan 0.000 0.443 48 P HA 0.221 nan 4.420 nan 0.000 0.275 48 P C 1.169 178.510 177.300 0.068 0.000 1.266 48 P CA -0.297 62.837 63.100 0.055 0.000 0.793 48 P CB 0.486 32.211 31.700 0.043 0.000 1.074 49 G N 0.328 109.157 108.800 0.048 0.000 2.450 49 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.220 49 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.220 49 G C 1.137 176.035 174.900 -0.004 0.000 1.130 49 G CA 0.678 45.797 45.100 0.032 0.000 0.760 49 G HN 0.458 nan 8.290 nan 0.000 0.557 50 E N 0.302 120.494 120.200 -0.013 0.000 2.409 50 E HA -0.002 4.348 4.350 -0.000 0.000 0.198 50 E C 2.598 179.197 176.600 -0.002 0.000 1.024 50 E CA 0.920 57.300 56.400 -0.033 0.000 0.861 50 E CB -0.353 29.331 29.700 -0.027 0.000 0.788 50 E HN 0.339 nan 8.360 nan 0.000 0.521 51 T N 0.157 114.738 114.554 0.044 0.000 2.929 51 T HA -0.165 4.185 4.350 -0.000 0.000 0.271 51 T C 1.912 176.607 174.700 -0.009 0.000 1.085 51 T CA 1.015 63.142 62.100 0.046 0.000 1.125 51 T CB -0.226 68.726 68.868 0.141 0.000 0.874 51 T HN 0.309 nan 8.240 nan 0.000 0.494 52 A N 1.529 124.348 122.820 -0.002 0.000 1.978 52 A HA -0.077 4.243 4.320 -0.000 0.000 0.220 52 A C 2.260 179.826 177.584 -0.031 0.000 1.170 52 A CA 1.429 53.458 52.037 -0.013 0.000 0.636 52 A CB -0.659 18.348 19.000 0.010 0.000 0.810 52 A HN 0.521 nan 8.150 nan 0.000 0.448 53 M N -0.798 118.780 119.600 -0.037 0.000 2.200 53 M HA 0.012 4.492 4.480 -0.000 0.000 0.265 53 M C 1.972 178.243 176.300 -0.049 0.000 1.066 53 M CA 1.271 56.546 55.300 -0.041 0.000 1.127 53 M CB -0.464 32.110 32.600 -0.043 0.000 1.379 53 M HN 0.349 nan 8.290 nan 0.000 0.420 54 I N 0.446 120.984 120.570 -0.053 0.000 2.202 54 I HA -0.214 3.956 4.170 -0.000 0.000 0.242 54 I C 2.794 178.858 176.117 -0.088 0.000 1.091 54 I CA 1.226 62.484 61.300 -0.070 0.000 1.368 54 I CB -0.693 37.258 38.000 -0.082 0.000 1.058 54 I HN 0.249 nan 8.210 nan 0.000 0.410 55 A N 1.149 123.912 122.820 -0.094 0.000 1.933 55 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 55 A C 2.443 179.978 177.584 -0.082 0.000 1.175 55 A CA 1.820 53.799 52.037 -0.097 0.000 0.628 55 A CB -1.418 17.529 19.000 -0.089 0.000 0.814 55 A HN 0.467 nan 8.150 nan 0.000 0.444 56 G N -0.008 108.749 108.800 -0.072 0.000 2.446 56 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.217 56 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.217 56 G C 1.310 176.163 174.900 -0.079 0.000 1.168 56 G CA 1.518 46.575 45.100 -0.073 0.000 0.771 56 G HN 0.562 nan 8.290 nan 0.000 0.551 57 D N 0.403 120.760 120.400 -0.071 0.000 2.087 57 D HA -0.118 4.521 4.640 -0.000 0.000 0.192 57 D C 2.633 178.889 176.300 -0.074 0.000 0.993 57 D CA 0.963 54.921 54.000 -0.069 0.000 0.828 57 D CB -0.380 40.384 40.800 -0.060 0.000 0.968 57 D HN 0.296 nan 8.370 nan 0.000 0.448 58 L N 0.103 121.280 121.223 -0.077 0.000 1.990 58 L HA -0.220 4.120 4.340 -0.000 0.000 0.213 58 L C 2.708 179.532 176.870 -0.076 0.000 1.072 58 L CA 1.524 56.318 54.840 -0.076 0.000 0.755 58 L CB -0.857 41.151 42.059 -0.085 0.000 0.889 58 L HN 0.111 nan 8.230 nan 0.000 0.432 59 A N 0.086 122.856 122.820 -0.083 0.000 1.877 59 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 59 A C 2.266 179.793 177.584 -0.095 0.000 1.186 59 A CA 1.479 53.464 52.037 -0.086 0.000 0.620 59 A CB -0.780 18.165 19.000 -0.091 0.000 0.822 59 A HN 0.373 nan 8.150 nan 0.000 0.443 60 L N -0.918 120.241 121.223 -0.107 0.000 2.079 60 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 60 L C 2.428 179.238 176.870 -0.099 0.000 1.081 60 L CA 1.807 56.572 54.840 -0.125 0.000 0.752 60 L CB -0.387 41.591 42.059 -0.135 0.000 0.896 60 L HN 0.383 nan 8.230 nan 0.000 0.433 61 K N -0.594 119.758 120.400 -0.080 0.000 2.365 61 K HA 0.040 4.360 4.320 -0.000 0.000 0.197 61 K C 2.006 178.573 176.600 -0.056 0.000 1.042 61 K CA 0.728 56.977 56.287 -0.064 0.000 0.987 61 K CB 0.097 32.563 32.500 -0.057 0.000 0.779 61 K HN 0.250 nan 8.250 nan 0.000 0.484 62 A N 1.076 123.860 122.820 -0.059 0.000 1.984 62 A HA 0.333 4.653 4.320 -0.000 0.000 0.214 62 A C 0.896 178.453 177.584 -0.046 0.000 1.173 62 A CA 0.924 52.931 52.037 -0.050 0.000 0.673 62 A CB 0.203 19.172 19.000 -0.053 0.000 0.830 62 A HN 0.242 nan 8.150 nan 0.000 0.453 63 A N -1.141 121.648 122.820 -0.051 0.000 2.557 63 A HA 0.524 4.844 4.320 -0.000 0.000 0.292 63 A C -1.708 175.849 177.584 -0.045 0.000 1.139 63 A CA -0.238 51.773 52.037 -0.043 0.000 0.665 63 A CB 0.149 19.124 19.000 -0.041 0.000 1.285 63 A HN -0.053 nan 8.150 nan 0.000 0.433 64 D N 1.109 121.493 120.400 -0.026 0.000 2.551 64 D HA 0.408 5.048 4.640 -0.000 0.000 0.223 64 D C 0.016 176.320 176.300 0.006 0.000 1.144 64 D CA 0.445 54.443 54.000 -0.005 0.000 1.025 64 D CB -0.451 40.358 40.800 0.014 0.000 1.085 64 D HN 0.754 nan 8.370 nan 0.000 0.506 65 V N -0.305 119.588 119.914 -0.036 0.000 3.113 65 V HA 0.663 4.783 4.120 -0.000 0.000 0.316 65 V C -0.280 175.735 176.094 -0.131 0.000 1.125 65 V CA -0.814 61.438 62.300 -0.080 0.000 1.026 65 V CB 2.259 34.007 31.823 -0.124 0.000 1.080 65 V HN 0.316 nan 8.190 nan 0.000 0.444 66 H N 0.133 118.870 119.070 -0.554 0.000 2.821 66 H HA 0.552 5.108 4.556 -0.000 0.000 0.373 66 H C -1.117 173.878 175.328 -0.554 0.000 1.165 66 H CA -0.723 54.962 56.048 -0.605 0.000 1.154 66 H CB 2.573 31.841 29.762 -0.824 0.000 1.765 66 H HN 0.598 nan 8.280 nan 0.000 0.549 67 I N 2.315 122.785 120.570 -0.166 0.000 2.347 67 I HA -0.002 4.167 4.170 -0.000 0.000 0.294 67 I C 1.535 177.746 176.117 0.157 0.000 1.090 67 I CA 0.175 61.447 61.300 -0.046 0.000 1.314 67 I CB 0.946 38.928 38.000 -0.029 0.000 1.423 67 I HN 0.807 nan 8.210 nan 0.000 0.503 68 G N 7.521 116.447 108.800 0.211 0.000 2.433 68 G HA2 -0.093 3.866 3.960 -0.000 0.000 0.216 68 G HA3 -0.093 3.866 3.960 -0.000 0.000 0.216 68 G C 0.303 175.367 174.900 0.273 0.000 1.186 68 G CA 0.756 46.040 45.100 0.307 0.000 0.779 68 G HN 0.658 nan 8.290 nan 0.000 0.543 69 F N -3.057 116.967 119.950 0.124 0.000 2.741 69 F HA 0.710 5.237 4.527 -0.000 0.000 0.311 69 F C -1.580 174.260 175.800 0.068 0.000 1.149 69 F CA -1.595 56.457 58.000 0.088 0.000 0.930 69 F CB 1.474 40.521 39.000 0.079 0.000 1.312 69 F HN 0.048 nan 8.300 nan 0.000 0.450 70 L N 2.179 123.599 121.223 0.329 0.000 2.406 70 L HA 0.507 4.847 4.340 -0.000 0.000 0.272 70 L C -1.772 175.253 176.870 0.259 0.000 0.980 70 L CA -0.381 54.573 54.840 0.190 0.000 0.831 70 L CB 1.560 43.668 42.059 0.082 0.000 1.253 70 L HN 0.810 nan 8.230 nan 0.000 0.406 71 D N 4.335 124.888 120.400 0.256 0.000 2.464 71 D HA 0.199 4.839 4.640 -0.000 0.000 0.243 71 D C 0.853 177.223 176.300 0.117 0.000 1.104 71 D CA -0.477 53.675 54.000 0.253 0.000 0.883 71 D CB 1.148 42.137 40.800 0.314 0.000 1.050 71 D HN 0.652 nan 8.370 nan 0.000 0.524 72 R N 2.221 122.678 120.500 -0.073 0.000 2.323 72 R HA 0.050 4.390 4.340 -0.000 0.000 0.198 72 R C 0.358 176.433 176.300 -0.374 0.000 0.988 72 R CA 0.613 56.553 56.100 -0.267 0.000 1.041 72 R CB -0.213 29.848 30.300 -0.399 0.000 0.926 72 R HN 0.212 nan 8.270 nan 0.000 0.476 73 F N 0.943 120.922 119.950 0.048 0.000 2.298 73 F HA 0.084 4.611 4.527 -0.000 0.000 0.282 73 F C 2.715 178.539 175.800 0.039 0.000 1.045 73 F CA 0.866 58.888 58.000 0.037 0.000 1.280 73 F CB -0.416 38.599 39.000 0.026 0.000 1.114 73 F HN 0.084 nan 8.300 nan 0.000 0.546 74 S N -0.384 115.470 115.700 0.257 0.000 2.461 74 S HA 0.261 4.731 4.470 -0.000 0.000 0.228 74 S C 1.804 176.476 174.600 0.120 0.000 1.005 74 S CA 0.618 58.912 58.200 0.158 0.000 0.942 74 S CB -0.290 62.996 63.200 0.143 0.000 0.776 74 S HN 0.705 nan 8.310 nan 0.000 0.514 75 G N 0.833 109.702 108.800 0.115 0.000 2.132 75 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.234 75 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.234 75 G C 0.138 175.095 174.900 0.095 0.000 0.989 75 G CA -0.074 45.078 45.100 0.086 0.000 0.676 75 G HN 1.219 nan 8.290 nan 0.000 0.522 76 A N -0.519 122.384 122.820 0.138 0.000 2.340 76 A HA 0.859 5.179 4.320 -0.000 0.000 0.268 76 A C -0.185 177.463 177.584 0.107 0.000 1.100 76 A CA 0.221 52.351 52.037 0.154 0.000 0.803 76 A CB 1.284 20.450 19.000 0.277 0.000 1.043 76 A HN 1.661 nan 8.150 nan 0.000 0.488 77 L N 2.656 123.876 121.223 -0.006 0.000 2.470 77 L HA 0.626 4.966 4.340 -0.000 0.000 0.268 77 L C -1.409 175.299 176.870 -0.270 0.000 0.964 77 L CA -0.185 54.578 54.840 -0.127 0.000 0.839 77 L CB 2.125 44.141 42.059 -0.073 0.000 1.276 77 L HN 0.409 nan 8.230 nan 0.000 0.403 78 V N 6.267 125.851 119.914 -0.551 0.000 2.444 78 V HA 0.565 4.684 4.120 -0.000 0.000 0.294 78 V C 0.129 176.065 176.094 -0.263 0.000 1.022 78 V CA -0.428 61.581 62.300 -0.484 0.000 0.850 78 V CB 1.542 32.867 31.823 -0.830 0.000 0.992 78 V HN 0.760 nan 8.190 nan 0.000 0.426 79 I N 3.276 123.772 120.570 -0.123 0.000 2.863 79 I HA 0.911 5.081 4.170 -0.000 0.000 0.311 79 I C -0.836 175.305 176.117 0.041 0.000 1.026 79 I CA -0.914 60.336 61.300 -0.084 0.000 1.077 79 I CB 2.268 40.194 38.000 -0.124 0.000 1.262 79 I HN 0.686 nan 8.210 nan 0.000 0.461 80 Y N 0.937 121.228 120.300 -0.016 0.000 2.655 80 Y HA 0.983 5.533 4.550 -0.000 0.000 0.336 80 Y C -0.212 175.689 175.900 0.002 0.000 1.154 80 Y CA -0.412 57.679 58.100 -0.014 0.000 1.055 80 Y CB 1.167 39.619 38.460 -0.013 0.000 1.295 80 Y HN 1.117 nan 8.280 nan 0.000 0.465 81 G N 0.296 109.201 108.800 0.175 0.000 2.339 81 G HA2 0.386 4.346 3.960 -0.000 0.000 0.275 81 G HA3 0.386 4.346 3.960 -0.000 0.000 0.275 81 G C -1.136 173.791 174.900 0.045 0.000 1.323 81 G CA -0.560 44.583 45.100 0.073 0.000 0.927 81 G HN 1.403 nan 8.290 nan 0.000 0.486 82 S N -0.601 115.108 115.700 0.014 0.000 2.576 82 S HA 0.353 4.822 4.470 -0.000 0.000 0.272 82 S C 1.648 176.235 174.600 -0.022 0.000 1.352 82 S CA 0.317 58.516 58.200 -0.001 0.000 1.021 82 S CB 1.454 64.653 63.200 -0.001 0.000 0.887 82 S HN 1.479 nan 8.310 nan 0.000 0.542 83 V N 3.039 122.928 119.914 -0.041 0.000 2.332 83 V HA -0.119 4.001 4.120 -0.000 0.000 0.248 83 V C 2.702 178.770 176.094 -0.043 0.000 1.055 83 V CA 2.414 64.677 62.300 -0.062 0.000 1.038 83 V CB -1.797 29.979 31.823 -0.078 0.000 0.651 83 V HN 1.064 nan 8.190 nan 0.000 0.450 84 G N -0.739 108.044 108.800 -0.029 0.000 2.402 84 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.216 84 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.216 84 G C 1.770 176.654 174.900 -0.027 0.000 1.162 84 G CA 0.938 46.023 45.100 -0.024 0.000 0.777 84 G HN 0.602 nan 8.290 nan 0.000 0.539 85 A N 0.235 123.040 122.820 -0.024 0.000 1.877 85 A HA 0.072 4.391 4.320 -0.000 0.000 0.216 85 A C 2.592 180.153 177.584 -0.038 0.000 1.186 85 A CA 1.829 53.849 52.037 -0.028 0.000 0.620 85 A CB -0.717 18.270 19.000 -0.021 0.000 0.822 85 A HN 0.245 nan 8.150 nan 0.000 0.443 86 V N 0.075 119.965 119.914 -0.039 0.000 2.407 86 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 86 V C 2.520 178.585 176.094 -0.049 0.000 1.055 86 V CA 2.322 64.595 62.300 -0.045 0.000 1.049 86 V CB -0.685 31.115 31.823 -0.037 0.000 0.662 86 V HN 0.767 nan 8.190 nan 0.000 0.455 87 E N 0.076 120.247 120.200 -0.049 0.000 2.077 87 E HA -0.296 4.054 4.350 -0.000 0.000 0.193 87 E C 2.196 178.769 176.600 -0.044 0.000 0.989 87 E CA 1.620 57.990 56.400 -0.050 0.000 0.800 87 E CB 0.017 29.688 29.700 -0.048 0.000 0.746 87 E HN 0.678 nan 8.360 nan 0.000 0.452 88 E N 0.543 120.719 120.200 -0.039 0.000 2.047 88 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 88 E C 1.801 178.376 176.600 -0.042 0.000 0.987 88 E CA 1.505 57.883 56.400 -0.037 0.000 0.799 88 E CB -0.378 29.303 29.700 -0.032 0.000 0.752 88 E HN 0.298 nan 8.360 nan 0.000 0.449 89 A N 0.940 123.731 122.820 -0.047 0.000 1.892 89 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 89 A C 2.362 179.914 177.584 -0.054 0.000 1.188 89 A CA 1.803 53.807 52.037 -0.056 0.000 0.631 89 A CB -0.965 17.996 19.000 -0.065 0.000 0.822 89 A HN 0.372 nan 8.150 nan 0.000 0.447 90 L N -0.568 120.625 121.223 -0.050 0.000 1.994 90 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 90 L C 3.033 179.879 176.870 -0.040 0.000 1.071 90 L CA 1.726 56.539 54.840 -0.045 0.000 0.745 90 L CB -0.629 41.404 42.059 -0.043 0.000 0.892 90 L HN 0.594 nan 8.230 nan 0.000 0.431 91 S N -0.688 114.989 115.700 -0.038 0.000 2.359 91 S HA -0.267 4.203 4.470 -0.000 0.000 0.223 91 S C 2.046 176.626 174.600 -0.034 0.000 1.039 91 S CA 1.487 59.667 58.200 -0.032 0.000 1.042 91 S CB -0.196 62.986 63.200 -0.030 0.000 0.915 91 S HN 0.378 nan 8.310 nan 0.000 0.439 92 Q N 0.418 120.195 119.800 -0.039 0.000 2.084 92 Q HA -0.055 4.285 4.340 -0.000 0.000 0.202 92 Q C 2.488 178.458 176.000 -0.051 0.000 0.978 92 Q CA 1.996 57.774 55.803 -0.042 0.000 0.844 92 Q CB -1.417 27.295 28.738 -0.044 0.000 0.898 92 Q HN 0.670 nan 8.270 nan 0.000 0.426 93 T N 0.938 115.458 114.554 -0.058 0.000 2.821 93 T HA -0.063 4.287 4.350 -0.000 0.000 0.267 93 T C 2.122 176.775 174.700 -0.079 0.000 1.046 93 T CA 1.135 63.191 62.100 -0.073 0.000 1.139 93 T CB -0.161 68.662 68.868 -0.074 0.000 0.871 93 T HN 0.025 nan 8.240 nan 0.000 0.454 94 V N 2.436 122.316 119.914 -0.056 0.000 2.261 94 V HA -0.189 3.931 4.120 -0.000 0.000 0.246 94 V C 2.827 178.896 176.094 -0.043 0.000 1.047 94 V CA 2.092 64.366 62.300 -0.044 0.000 1.015 94 V CB -1.064 30.748 31.823 -0.019 0.000 0.642 94 V HN 0.622 nan 8.190 nan 0.000 0.446 95 S N 1.066 116.745 115.700 -0.035 0.000 2.382 95 S HA -0.121 4.349 4.470 -0.000 0.000 0.228 95 S C 2.122 176.699 174.600 -0.038 0.000 1.027 95 S CA 1.360 59.544 58.200 -0.027 0.000 0.991 95 S CB -1.116 62.070 63.200 -0.022 0.000 0.823 95 S HN 0.571 nan 8.310 nan 0.000 0.469 96 G N 1.988 110.754 108.800 -0.056 0.000 2.422 96 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.218 96 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.218 96 G C 1.430 176.271 174.900 -0.098 0.000 1.146 96 G CA 0.903 45.962 45.100 -0.069 0.000 0.769 96 G HN 0.502 nan 8.290 nan 0.000 0.547 97 L N 0.576 121.709 121.223 -0.149 0.000 2.056 97 L HA 0.062 4.402 4.340 -0.000 0.000 0.207 97 L C 3.148 179.949 176.870 -0.115 0.000 1.078 97 L CA 0.997 55.673 54.840 -0.273 0.000 0.749 97 L CB -0.595 41.177 42.059 -0.478 0.000 0.901 97 L HN 0.313 nan 8.230 nan 0.000 0.433 98 G N -0.609 108.180 108.800 -0.018 0.000 2.443 98 G HA2 -0.226 3.733 3.960 -0.000 0.000 0.219 98 G HA3 -0.226 3.733 3.960 -0.000 0.000 0.219 98 G C 1.751 176.675 174.900 0.040 0.000 1.131 98 G CA 0.418 45.554 45.100 0.060 0.000 0.775 98 G HN 0.224 nan 8.290 nan 0.000 0.547 99 R N -0.295 120.208 120.500 0.005 0.000 2.051 99 R HA 0.197 4.537 4.340 -0.000 0.000 0.225 99 R C 2.532 178.836 176.300 0.006 0.000 1.155 99 R CA 0.633 56.735 56.100 0.003 0.000 0.945 99 R CB -0.364 29.929 30.300 -0.011 0.000 0.840 99 R HN 0.322 nan 8.270 nan 0.000 0.432 100 L N 0.397 121.613 121.223 -0.012 0.000 2.093 100 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 100 L C 1.623 178.507 176.870 0.023 0.000 1.085 100 L CA 1.093 55.929 54.840 -0.008 0.000 0.755 100 L CB -0.012 42.026 42.059 -0.034 0.000 0.904 100 L HN 0.279 nan 8.230 nan 0.000 0.435 101 L N -1.720 119.535 121.223 0.053 0.000 2.966 101 L HA 0.202 4.542 4.340 -0.000 0.000 0.262 101 L C 0.317 177.330 176.870 0.239 0.000 1.165 101 L CA -0.180 54.756 54.840 0.159 0.000 0.978 101 L CB 0.227 42.416 42.059 0.216 0.000 1.337 101 L HN 0.161 nan 8.230 nan 0.000 0.563 102 N N 0.413 119.213 118.700 0.166 0.000 2.738 102 N HA -0.281 4.459 4.740 -0.000 0.000 0.249 102 N C -0.392 175.229 175.510 0.186 0.000 1.047 102 N CA 0.523 53.654 53.050 0.135 0.000 0.707 102 N CB -1.450 37.081 38.487 0.074 0.000 0.937 102 N HN 0.362 nan 8.380 nan 0.000 0.545 103 Y N -0.117 120.183 120.300 -0.000 0.000 2.357 103 Y HA 0.117 4.667 4.550 -0.000 0.000 0.340 103 Y C 1.556 177.457 175.900 0.003 0.000 1.260 103 Y CA -0.101 58.001 58.100 0.002 0.000 1.425 103 Y CB 0.696 39.156 38.460 0.001 0.000 1.326 103 Y HN 0.028 nan 8.280 nan 0.000 0.580 104 T N 4.660 119.259 114.554 0.075 0.000 2.814 104 T HA 0.294 4.644 4.350 -0.000 0.000 0.297 104 T C -0.390 174.373 174.700 0.105 0.000 0.956 104 T CA -0.375 61.761 62.100 0.059 0.000 1.123 104 T CB -0.091 68.782 68.868 0.009 0.000 0.902 104 T HN 0.241 nan 8.240 nan 0.000 0.528 105 L N 3.136 124.408 121.223 0.081 0.000 2.347 105 L HA 0.783 5.123 4.340 -0.000 0.000 0.268 105 L C 0.546 177.447 176.870 0.051 0.000 1.019 105 L CA -0.704 54.181 54.840 0.074 0.000 0.806 105 L CB 1.011 43.105 42.059 0.058 0.000 1.339 105 L HN 0.841 nan 8.230 nan 0.000 0.463 106 C N -3.073 116.254 119.300 0.044 0.000 3.235 106 C HA 0.734 5.194 4.460 -0.000 0.000 0.351 106 C C -0.637 174.370 174.990 0.029 0.000 1.520 106 C CA -0.902 58.139 59.018 0.038 0.000 1.474 106 C CB 1.597 29.363 27.740 0.043 0.000 2.019 106 C HN 0.699 nan 8.230 nan 0.000 0.446 107 E N 0.972 121.190 120.200 0.029 0.000 2.313 107 E HA 0.278 4.628 4.350 -0.000 0.000 0.272 107 E C -0.478 176.136 176.600 0.023 0.000 1.038 107 E CA -0.171 56.242 56.400 0.022 0.000 0.863 107 E CB 1.325 31.039 29.700 0.022 0.000 1.060 107 E HN 0.812 nan 8.360 nan 0.000 0.402 108 M N 2.003 121.608 119.600 0.007 0.000 2.233 108 M HA 0.126 4.606 4.480 -0.000 0.000 0.350 108 M C -0.345 175.944 176.300 -0.018 0.000 1.176 108 M CA 0.213 55.508 55.300 -0.007 0.000 1.150 108 M CB 0.500 33.084 32.600 -0.026 0.000 1.530 108 M HN 0.546 nan 8.290 nan 0.000 0.459 109 T N 2.102 116.629 114.554 -0.046 0.000 2.901 109 T HA 0.776 5.125 4.350 -0.000 0.000 0.293 109 T C -1.367 173.082 174.700 -0.419 0.000 1.084 109 T CA -1.149 60.897 62.100 -0.089 0.000 1.008 109 T CB 1.904 70.861 68.868 0.148 0.000 1.170 109 T HN 0.723 nan 8.240 nan 0.000 0.509 110 K N 0.301 120.455 120.400 -0.409 0.000 2.527 110 K HA 0.663 4.982 4.320 -0.000 0.000 0.260 110 K C -1.603 174.879 176.600 -0.197 0.000 0.937 110 K CA -0.859 55.158 56.287 -0.450 0.000 0.826 110 K CB 2.152 34.529 32.500 -0.205 0.000 1.359 110 K HN 0.544 nan 8.250 nan 0.000 0.434 111 S N 1.916 117.560 115.700 -0.095 0.000 2.519 111 S HA 0.636 5.106 4.470 -0.000 0.000 0.309 111 S C -0.606 174.028 174.600 0.056 0.000 1.100 111 S CA -0.808 57.445 58.200 0.087 0.000 1.059 111 S CB 0.694 64.037 63.200 0.238 0.000 1.008 111 S HN 0.455 nan 8.310 nan 0.000 0.478 112 L N 2.302 123.570 121.223 0.076 0.000 2.371 112 L HA 0.769 5.109 4.340 -0.000 0.000 0.262 112 L C -0.188 176.764 176.870 0.137 0.000 1.006 112 L CA -0.870 54.042 54.840 0.121 0.000 0.818 112 L CB 1.426 43.540 42.059 0.092 0.000 1.354 112 L HN 0.556 nan 8.230 nan 0.000 0.415 113 E N 0.000 120.323 120.200 0.206 0.000 2.725 113 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 113 E CA 0.000 56.443 56.400 0.072 0.000 0.976 113 E CB 0.000 29.724 29.700 0.039 0.000 0.812 113 E HN 0.000 nan 8.360 nan 0.000 0.440