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_U 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 1.254 121.457 120.200 0.005 0.000 2.272 4 E HA 0.357 4.708 4.350 0.001 0.000 0.269 4 E C -1.387 175.217 176.600 0.007 0.000 0.877 4 E CA -0.654 55.749 56.400 0.006 0.000 0.755 4 E CB 2.230 31.933 29.700 0.006 0.000 1.192 4 E HN 0.215 nan 8.360 nan 0.000 0.422 5 R N 2.802 123.307 120.500 0.008 0.000 2.295 5 R HA 0.481 4.821 4.340 0.001 0.000 0.324 5 R C -0.415 175.892 176.300 0.011 0.000 0.968 5 R CA -0.683 55.423 56.100 0.010 0.000 0.837 5 R CB 0.979 31.285 30.300 0.009 0.000 1.133 5 R HN 0.323 nan 8.270 nan 0.000 0.450 6 I N 4.696 125.274 120.570 0.014 0.000 2.509 6 I HA 0.387 4.557 4.170 0.001 0.000 0.293 6 I C 0.361 176.491 176.117 0.021 0.000 1.020 6 I CA -0.984 60.325 61.300 0.015 0.000 1.088 6 I CB 1.855 39.864 38.000 0.016 0.000 1.267 6 I HN 0.535 nan 8.210 nan 0.000 0.430 7 I N 5.121 125.702 120.570 0.018 0.000 2.428 7 I HA 0.241 4.412 4.170 0.001 0.000 0.289 7 I C -0.011 176.122 176.117 0.026 0.000 1.019 7 I CA -0.375 60.938 61.300 0.021 0.000 1.351 7 I CB 0.725 38.731 38.000 0.010 0.000 1.412 7 I HN 0.464 nan 8.210 nan 0.000 0.513 8 Q N 6.118 125.946 119.800 0.045 0.000 2.337 8 Q HA 0.304 4.645 4.340 0.001 0.000 0.264 8 Q C -1.225 174.812 176.000 0.061 0.000 1.007 8 Q CA -0.548 55.291 55.803 0.061 0.000 0.727 8 Q CB 1.970 30.762 28.738 0.091 0.000 1.256 8 Q HN 0.521 nan 8.270 nan 0.000 0.467 9 E N 3.278 123.467 120.200 -0.018 0.000 2.166 9 E HA 0.122 4.472 4.350 0.001 0.000 0.279 9 E C -0.644 175.905 176.600 -0.085 0.000 1.095 9 E CA -0.180 56.136 56.400 -0.140 0.000 0.888 9 E CB 0.212 29.830 29.700 -0.136 0.000 1.041 9 E HN 0.353 nan 8.360 nan 0.000 0.414 10 F N 1.542 121.491 119.950 -0.002 0.000 2.385 10 F HA 0.544 5.072 4.527 0.001 0.000 0.336 10 F C -0.042 175.756 175.800 -0.004 0.000 1.100 10 F CA -1.183 56.815 58.000 -0.002 0.000 1.116 10 F CB 0.565 39.566 39.000 0.000 0.000 1.166 10 F HN 0.064 nan 8.300 nan 0.000 0.511 11 V N -0.105 119.925 119.914 0.193 0.000 3.087 11 V HA 0.700 4.821 4.120 0.001 0.000 0.306 11 V C -2.757 173.398 176.094 0.103 0.000 1.187 11 V CA -2.099 60.270 62.300 0.116 0.000 0.999 11 V CB 1.089 32.927 31.823 0.025 0.000 1.049 11 V HN 0.754 nan 8.190 nan 0.000 0.431 12 P HA 0.523 nan 4.420 nan 0.000 0.271 12 P C 0.342 177.636 177.300 -0.009 0.000 1.216 12 P CA 0.435 63.557 63.100 0.037 0.000 0.776 12 P CB 0.752 32.471 31.700 0.032 0.000 0.881 13 G N 1.570 110.352 108.800 -0.029 0.000 2.580 13 G HA2 0.371 4.332 3.960 0.001 0.000 0.278 13 G HA3 0.371 4.332 3.960 0.001 0.000 0.278 13 G C -0.811 173.989 174.900 -0.166 0.000 1.212 13 G CA -0.715 44.337 45.100 -0.079 0.000 0.939 13 G HN 0.414 nan 8.290 nan 0.000 0.513 14 K N 0.615 120.838 120.400 -0.294 0.000 2.389 14 K HA 0.328 4.649 4.320 0.001 0.000 0.261 14 K C -0.655 175.596 176.600 -0.581 0.000 1.014 14 K CA -0.218 55.657 56.287 -0.687 0.000 0.920 14 K CB 1.515 33.431 32.500 -0.974 0.000 1.149 14 K HN 0.604 nan 8.250 nan 0.000 0.444 15 Q N 1.964 121.594 119.800 -0.283 0.000 2.352 15 Q HA 0.223 4.564 4.340 0.001 0.000 0.270 15 Q C -1.657 174.463 176.000 0.200 0.000 1.006 15 Q CA -0.694 55.122 55.803 0.021 0.000 0.880 15 Q CB 2.012 30.743 28.738 -0.011 0.000 1.392 15 Q HN 0.302 nan 8.270 nan 0.000 0.401 16 V N 3.982 124.029 119.914 0.223 0.000 2.334 16 V HA 0.201 4.322 4.120 0.001 0.000 0.267 16 V C 0.662 176.809 176.094 0.089 0.000 1.040 16 V CA 0.005 62.392 62.300 0.146 0.000 0.866 16 V CB 0.838 32.727 31.823 0.110 0.000 1.019 16 V HN 0.998 nan 8.190 nan 0.000 0.468 17 T N 5.382 119.979 114.554 0.072 0.000 2.937 17 T HA 0.204 4.555 4.350 0.001 0.000 0.260 17 T C 0.232 174.961 174.700 0.048 0.000 1.051 17 T CA 0.925 63.056 62.100 0.052 0.000 1.141 17 T CB -0.059 68.835 68.868 0.044 0.000 0.879 17 T HN 0.552 nan 8.240 nan 0.000 0.459 18 L N -1.867 119.388 121.223 0.052 0.000 2.465 18 L HA 0.920 5.261 4.340 0.001 0.000 0.257 18 L C -1.520 175.388 176.870 0.063 0.000 0.988 18 L CA -1.806 53.069 54.840 0.059 0.000 0.827 18 L CB 1.691 43.782 42.059 0.054 0.000 1.397 18 L HN -0.149 nan 8.230 nan 0.000 0.410 19 A N 0.626 123.491 122.820 0.075 0.000 2.651 19 A HA 0.685 5.005 4.320 0.001 0.000 0.290 19 A C -1.548 176.088 177.584 0.086 0.000 1.185 19 A CA -0.202 51.871 52.037 0.060 0.000 0.746 19 A CB -0.024 18.991 19.000 0.024 0.000 1.213 19 A HN 0.963 nan 8.150 nan 0.000 0.429 20 H N 2.031 121.098 119.070 -0.005 0.000 2.495 20 H HA 0.652 5.209 4.556 0.001 0.000 0.348 20 H C -0.882 174.439 175.328 -0.010 0.000 1.113 20 H CA -0.629 55.417 56.048 -0.004 0.000 1.195 20 H CB 1.389 31.154 29.762 0.004 0.000 1.521 20 H HN 0.582 nan 8.280 nan 0.000 0.509 21 L N 6.839 127.834 121.223 -0.380 0.000 2.309 21 L HA 0.479 4.820 4.340 0.001 0.000 0.282 21 L C -1.234 175.523 176.870 -0.188 0.000 1.036 21 L CA -0.586 54.129 54.840 -0.208 0.000 0.806 21 L CB 0.688 42.637 42.059 -0.183 0.000 1.220 21 L HN 0.788 nan 8.230 nan 0.000 0.429 22 I N 5.417 125.970 120.570 -0.029 0.000 2.521 22 I HA 0.313 4.484 4.170 0.001 0.000 0.277 22 I C 0.190 176.271 176.117 -0.060 0.000 1.054 22 I CA -0.437 60.872 61.300 0.014 0.000 1.117 22 I CB 1.694 39.758 38.000 0.107 0.000 1.217 22 I HN 0.729 nan 8.210 nan 0.000 0.469 23 A N 4.061 126.797 122.820 -0.140 0.000 2.363 23 A HA 0.490 4.811 4.320 0.001 0.000 0.270 23 A C 0.104 177.476 177.584 -0.354 0.000 1.121 23 A CA 0.017 51.823 52.037 -0.385 0.000 0.800 23 A CB -0.281 18.388 19.000 -0.551 0.000 1.052 23 A HN 0.941 nan 8.150 nan 0.000 0.493 24 H N -0.134 118.949 119.070 0.021 0.000 2.847 24 H HA -0.116 4.441 4.556 0.001 0.000 0.336 24 H C -2.244 173.098 175.328 0.023 0.000 1.221 24 H CA 0.272 56.331 56.048 0.018 0.000 1.162 24 H CB -1.531 28.240 29.762 0.014 0.000 1.566 24 H HN 0.603 nan 8.280 nan 0.000 0.430 25 P HA 0.069 nan 4.420 nan 0.000 0.220 25 P C 1.072 178.408 177.300 0.060 0.000 1.152 25 P CA 1.629 64.766 63.100 0.062 0.000 0.812 25 P CB 0.598 32.322 31.700 0.041 0.000 0.792 26 G N 0.175 109.010 108.800 0.060 0.000 2.690 26 G HA2 -0.209 3.752 3.960 0.001 0.000 0.686 26 G HA3 -0.209 3.752 3.960 0.001 0.000 0.686 26 G C 0.493 175.409 174.900 0.026 0.000 1.277 26 G CA -0.056 45.070 45.100 0.043 0.000 0.799 26 G HN 0.214 nan 8.290 nan 0.000 0.613 27 E N -0.130 120.081 120.200 0.017 0.000 2.106 27 E HA -0.153 4.198 4.350 0.001 0.000 0.192 27 E C 2.021 178.625 176.600 0.007 0.000 0.984 27 E CA 1.602 58.006 56.400 0.007 0.000 0.806 27 E CB -0.011 29.691 29.700 0.003 0.000 0.750 27 E HN 0.678 nan 8.360 nan 0.000 0.458 28 E N 0.232 120.438 120.200 0.011 0.000 2.031 28 E HA -0.227 4.124 4.350 0.001 0.000 0.193 28 E C 2.243 178.851 176.600 0.014 0.000 0.994 28 E CA 1.189 57.595 56.400 0.010 0.000 0.800 28 E CB -0.183 29.524 29.700 0.010 0.000 0.752 28 E HN 0.263 nan 8.360 nan 0.000 0.447 29 L N 0.940 122.175 121.223 0.020 0.000 2.042 29 L HA -0.108 4.233 4.340 0.001 0.000 0.210 29 L C 2.325 179.213 176.870 0.029 0.000 1.076 29 L CA 2.266 57.122 54.840 0.027 0.000 0.749 29 L CB -0.844 41.235 42.059 0.033 0.000 0.893 29 L HN 0.261 nan 8.230 nan 0.000 0.432 30 A N -0.770 122.063 122.820 0.021 0.000 1.908 30 A HA -0.295 4.026 4.320 0.001 0.000 0.218 30 A C 2.466 180.056 177.584 0.011 0.000 1.181 30 A CA 2.145 54.190 52.037 0.012 0.000 0.627 30 A CB -0.627 18.368 19.000 -0.009 0.000 0.818 30 A HN 0.495 nan 8.150 nan 0.000 0.445 31 K N -0.576 119.828 120.400 0.006 0.000 2.026 31 K HA -0.162 4.158 4.320 0.001 0.000 0.208 31 K C 2.041 178.647 176.600 0.009 0.000 1.048 31 K CA 1.422 57.711 56.287 0.002 0.000 0.929 31 K CB -0.082 32.417 32.500 -0.001 0.000 0.713 31 K HN 0.196 nan 8.250 nan 0.000 0.439 32 K N 0.744 121.153 120.400 0.014 0.000 2.032 32 K HA -0.148 4.172 4.320 0.001 0.000 0.209 32 K C 2.070 178.685 176.600 0.026 0.000 1.048 32 K CA 1.428 57.723 56.287 0.014 0.000 0.927 32 K CB -0.378 32.132 32.500 0.017 0.000 0.712 32 K HN 0.295 nan 8.250 nan 0.000 0.441 33 I N -0.076 120.528 120.570 0.057 0.000 2.546 33 I HA -0.119 4.052 4.170 0.001 0.000 0.255 33 I C 0.898 177.106 176.117 0.152 0.000 1.163 33 I CA 0.881 62.255 61.300 0.123 0.000 1.457 33 I CB -0.213 37.878 38.000 0.152 0.000 1.092 33 I HN 0.387 nan 8.210 nan 0.000 0.434 34 G N 1.805 110.655 108.800 0.084 0.000 2.204 34 G HA2 -0.162 3.799 3.960 0.001 0.000 0.244 34 G HA3 -0.162 3.799 3.960 0.001 0.000 0.244 34 G C -0.000 174.958 174.900 0.097 0.000 1.062 34 G CA 0.160 45.306 45.100 0.076 0.000 0.798 34 G HN 0.358 nan 8.290 nan 0.000 0.496 35 V N -3.774 116.157 119.914 0.027 0.000 3.074 35 V HA 0.971 5.091 4.120 0.001 0.000 0.314 35 V C -2.188 173.792 176.094 -0.190 0.000 1.117 35 V CA -2.815 59.426 62.300 -0.099 0.000 1.014 35 V CB 1.734 33.507 31.823 -0.084 0.000 1.057 35 V HN 0.076 nan 8.190 nan 0.000 0.438 36 P HA 0.282 nan 4.420 nan 0.000 0.269 36 P C -0.892 176.296 177.300 -0.187 0.000 1.215 36 P CA 0.211 63.133 63.100 -0.296 0.000 0.780 36 P CB 0.333 31.762 31.700 -0.452 0.000 0.898 37 D N 0.957 121.293 120.400 -0.107 0.000 2.383 37 D HA 0.422 5.063 4.640 0.001 0.000 0.248 37 D C 0.383 176.658 176.300 -0.042 0.000 1.170 37 D CA 0.598 54.564 54.000 -0.056 0.000 0.977 37 D CB 0.256 41.037 40.800 -0.030 0.000 1.120 37 D HN 0.467 nan 8.370 nan 0.000 0.481 38 A N -0.318 122.498 122.820 -0.007 0.000 2.887 38 A HA -0.077 4.244 4.320 0.001 0.000 0.257 38 A C 0.207 177.799 177.584 0.014 0.000 1.372 38 A CA 1.105 53.151 52.037 0.015 0.000 0.879 38 A CB -2.460 16.546 19.000 0.009 0.000 1.082 38 A HN 1.093 nan 8.150 nan 0.000 0.703 39 V N -4.388 115.527 119.914 0.002 0.000 2.914 39 V HA 0.990 5.111 4.120 0.001 0.000 0.314 39 V C 0.486 176.584 176.094 0.006 0.000 1.084 39 V CA -0.617 61.698 62.300 0.025 0.000 0.963 39 V CB 1.418 33.287 31.823 0.078 0.000 1.025 39 V HN 1.952 nan 8.190 nan 0.000 0.432 40 A N 3.629 126.444 122.820 -0.009 0.000 2.327 40 A HA 0.803 5.124 4.320 0.001 0.000 0.255 40 A C -0.200 177.400 177.584 0.027 0.000 1.099 40 A CA -0.352 51.658 52.037 -0.046 0.000 0.801 40 A CB 0.187 19.138 19.000 -0.082 0.000 1.062 40 A HN 0.988 nan 8.150 nan 0.000 0.496 41 I N -0.326 120.250 120.570 0.010 0.000 2.619 41 I HA 0.482 4.653 4.170 0.001 0.000 0.292 41 I C 0.317 176.446 176.117 0.019 0.000 1.100 41 I CA -0.436 60.889 61.300 0.042 0.000 1.043 41 I CB 2.420 40.451 38.000 0.050 0.000 1.239 41 I HN 0.757 nan 8.210 nan 0.000 0.420 42 G N 6.833 115.637 108.800 0.007 0.000 2.416 42 G HA2 0.767 4.728 3.960 0.001 0.000 0.324 42 G HA3 0.767 4.728 3.960 0.001 0.000 0.324 42 G C -1.018 173.875 174.900 -0.011 0.000 1.194 42 G CA -0.356 44.739 45.100 -0.008 0.000 0.922 42 G HN 0.441 nan 8.290 nan 0.000 0.467 43 I N 2.097 122.685 120.570 0.029 0.000 2.436 43 I HA 0.416 4.587 4.170 0.001 0.000 0.289 43 I C -0.227 175.911 176.117 0.035 0.000 1.010 43 I CA -0.447 60.869 61.300 0.026 0.000 1.098 43 I CB 2.108 40.148 38.000 0.067 0.000 1.266 43 I HN 0.186 nan 8.210 nan 0.000 0.434 44 M N 5.029 124.634 119.600 0.009 0.000 2.395 44 M HA 0.416 4.897 4.480 0.001 0.000 0.307 44 M C -0.395 175.927 176.300 0.037 0.000 1.091 44 M CA -0.678 54.635 55.300 0.022 0.000 0.919 44 M CB 2.587 35.188 32.600 0.001 0.000 1.662 44 M HN 0.558 nan 8.290 nan 0.000 0.440 45 T N 2.065 116.648 114.554 0.049 0.000 2.824 45 T HA 0.846 5.196 4.350 0.001 0.000 0.280 45 T C -0.877 173.864 174.700 0.069 0.000 0.995 45 T CA -0.645 61.491 62.100 0.060 0.000 1.009 45 T CB 0.833 69.735 68.868 0.057 0.000 0.955 45 T HN 0.627 nan 8.240 nan 0.000 0.452 46 L N 2.488 123.759 121.223 0.080 0.000 2.409 46 L HA 0.701 5.042 4.340 0.001 0.000 0.262 46 L C -0.298 176.639 176.870 0.111 0.000 0.992 46 L CA -0.937 53.971 54.840 0.113 0.000 0.817 46 L CB 2.879 44.999 42.059 0.102 0.000 1.350 46 L HN 0.732 nan 8.230 nan 0.000 0.411 47 T N 1.825 116.459 114.554 0.132 0.000 2.881 47 T HA 0.479 4.830 4.350 0.001 0.000 0.290 47 T C -2.724 172.014 174.700 0.064 0.000 1.000 47 T CA -1.180 60.965 62.100 0.076 0.000 0.978 47 T CB 2.308 71.193 68.868 0.028 0.000 0.997 47 T HN 0.285 nan 8.240 nan 0.000 0.443 48 P HA 0.225 nan 4.420 nan 0.000 0.277 48 P C 1.162 178.503 177.300 0.069 0.000 1.271 48 P CA -0.306 62.828 63.100 0.056 0.000 0.795 48 P CB 0.494 32.220 31.700 0.043 0.000 1.101 49 G N 0.328 109.157 108.800 0.049 0.000 2.450 49 G HA2 -0.251 3.709 3.960 0.001 0.000 0.220 49 G HA3 -0.251 3.709 3.960 0.001 0.000 0.220 49 G C 1.123 176.020 174.900 -0.004 0.000 1.130 49 G CA 0.656 45.776 45.100 0.034 0.000 0.760 49 G HN 0.458 nan 8.290 nan 0.000 0.557 50 E N 0.249 120.443 120.200 -0.010 0.000 2.409 50 E HA 0.009 4.360 4.350 0.001 0.000 0.198 50 E C 2.565 179.164 176.600 -0.001 0.000 1.024 50 E CA 0.834 57.215 56.400 -0.032 0.000 0.861 50 E CB -0.294 29.391 29.700 -0.025 0.000 0.788 50 E HN 0.324 nan 8.360 nan 0.000 0.521 51 T N 0.094 114.675 114.554 0.044 0.000 2.929 51 T HA -0.133 4.218 4.350 0.001 0.000 0.271 51 T C 1.895 176.590 174.700 -0.008 0.000 1.085 51 T CA 0.948 63.077 62.100 0.047 0.000 1.125 51 T CB -0.181 68.773 68.868 0.143 0.000 0.874 51 T HN 0.296 nan 8.240 nan 0.000 0.494 52 A N 1.574 124.393 122.820 -0.002 0.000 1.972 52 A HA -0.063 4.258 4.320 0.001 0.000 0.219 52 A C 2.254 179.819 177.584 -0.031 0.000 1.169 52 A CA 1.367 53.397 52.037 -0.012 0.000 0.635 52 A CB -0.635 18.371 19.000 0.009 0.000 0.810 52 A HN 0.513 nan 8.150 nan 0.000 0.446 53 M N -0.752 118.826 119.600 -0.037 0.000 2.156 53 M HA 0.005 4.486 4.480 0.001 0.000 0.264 53 M C 1.982 178.253 176.300 -0.049 0.000 1.067 53 M CA 1.301 56.576 55.300 -0.041 0.000 1.131 53 M CB -0.485 32.089 32.600 -0.044 0.000 1.368 53 M HN 0.347 nan 8.290 nan 0.000 0.416 54 I N 0.476 121.014 120.570 -0.053 0.000 2.202 54 I HA -0.221 3.950 4.170 0.001 0.000 0.242 54 I C 2.808 178.872 176.117 -0.088 0.000 1.091 54 I CA 1.247 62.505 61.300 -0.070 0.000 1.368 54 I CB -0.713 37.238 38.000 -0.081 0.000 1.058 54 I HN 0.253 nan 8.210 nan 0.000 0.410 55 A N 1.176 123.939 122.820 -0.095 0.000 1.933 55 A HA -0.119 4.202 4.320 0.001 0.000 0.218 55 A C 2.450 179.985 177.584 -0.083 0.000 1.175 55 A CA 1.865 53.844 52.037 -0.098 0.000 0.628 55 A CB -1.460 17.486 19.000 -0.089 0.000 0.814 55 A HN 0.471 nan 8.150 nan 0.000 0.444 56 G N -0.015 108.742 108.800 -0.072 0.000 2.476 56 G HA2 -0.359 3.602 3.960 0.001 0.000 0.218 56 G HA3 -0.359 3.602 3.960 0.001 0.000 0.218 56 G C 1.314 176.166 174.900 -0.079 0.000 1.164 56 G CA 1.565 46.621 45.100 -0.073 0.000 0.768 56 G HN 0.575 nan 8.290 nan 0.000 0.560 57 D N 0.340 120.697 120.400 -0.071 0.000 2.092 57 D HA -0.105 4.536 4.640 0.001 0.000 0.193 57 D C 2.629 178.885 176.300 -0.074 0.000 0.994 57 D CA 0.909 54.867 54.000 -0.070 0.000 0.828 57 D CB -0.359 40.405 40.800 -0.060 0.000 0.963 57 D HN 0.306 nan 8.370 nan 0.000 0.450 58 L N 0.103 121.280 121.223 -0.077 0.000 1.989 58 L HA -0.188 4.153 4.340 0.001 0.000 0.211 58 L C 2.706 179.530 176.870 -0.077 0.000 1.071 58 L CA 1.425 56.219 54.840 -0.076 0.000 0.749 58 L CB -0.824 41.184 42.059 -0.085 0.000 0.890 58 L HN 0.105 nan 8.230 nan 0.000 0.431 59 A N 0.141 122.911 122.820 -0.083 0.000 1.902 59 A HA -0.177 4.143 4.320 0.001 0.000 0.217 59 A C 2.269 179.796 177.584 -0.095 0.000 1.181 59 A CA 1.462 53.448 52.037 -0.086 0.000 0.623 59 A CB -0.769 18.176 19.000 -0.092 0.000 0.818 59 A HN 0.368 nan 8.150 nan 0.000 0.443 60 L N -0.941 120.217 121.223 -0.108 0.000 2.079 60 L HA -0.213 4.128 4.340 0.001 0.000 0.210 60 L C 2.428 179.238 176.870 -0.100 0.000 1.081 60 L CA 1.769 56.533 54.840 -0.126 0.000 0.752 60 L CB -0.374 41.603 42.059 -0.136 0.000 0.896 60 L HN 0.380 nan 8.230 nan 0.000 0.433 61 K N -0.595 119.756 120.400 -0.081 0.000 2.365 61 K HA 0.042 4.363 4.320 0.001 0.000 0.197 61 K C 2.009 178.575 176.600 -0.056 0.000 1.042 61 K CA 0.726 56.974 56.287 -0.065 0.000 0.987 61 K CB 0.105 32.571 32.500 -0.057 0.000 0.779 61 K HN 0.247 nan 8.250 nan 0.000 0.484 62 A N 1.090 123.875 122.820 -0.060 0.000 1.984 62 A HA 0.327 4.648 4.320 0.001 0.000 0.214 62 A C 0.913 178.469 177.584 -0.046 0.000 1.173 62 A CA 0.941 52.948 52.037 -0.051 0.000 0.673 62 A CB 0.194 19.163 19.000 -0.053 0.000 0.830 62 A HN 0.243 nan 8.150 nan 0.000 0.453 63 A N -1.143 121.646 122.820 -0.052 0.000 2.557 63 A HA 0.527 4.848 4.320 0.001 0.000 0.292 63 A C -1.693 175.864 177.584 -0.045 0.000 1.139 63 A CA -0.231 51.780 52.037 -0.043 0.000 0.665 63 A CB 0.165 19.140 19.000 -0.041 0.000 1.285 63 A HN -0.052 nan 8.150 nan 0.000 0.433 64 D N 1.103 121.487 120.400 -0.027 0.000 2.551 64 D HA 0.409 5.050 4.640 0.001 0.000 0.223 64 D C 0.016 176.320 176.300 0.007 0.000 1.144 64 D CA 0.418 54.415 54.000 -0.005 0.000 1.025 64 D CB -0.458 40.351 40.800 0.015 0.000 1.085 64 D HN 0.729 nan 8.370 nan 0.000 0.506 65 V N -0.350 119.542 119.914 -0.037 0.000 3.158 65 V HA 0.662 4.783 4.120 0.001 0.000 0.315 65 V C -0.248 175.766 176.094 -0.134 0.000 1.148 65 V CA -0.810 61.442 62.300 -0.080 0.000 1.042 65 V CB 2.246 33.995 31.823 -0.124 0.000 1.101 65 V HN 0.310 nan 8.190 nan 0.000 0.448 66 H N 0.103 118.844 119.070 -0.547 0.000 2.895 66 H HA 0.551 5.107 4.556 0.001 0.000 0.373 66 H C -1.104 173.894 175.328 -0.551 0.000 1.174 66 H CA -0.717 54.972 56.048 -0.598 0.000 1.144 66 H CB 2.555 31.829 29.762 -0.814 0.000 1.793 66 H HN 0.597 nan 8.280 nan 0.000 0.551 67 I N 2.287 122.757 120.570 -0.167 0.000 2.363 67 I HA -0.004 4.167 4.170 0.001 0.000 0.292 67 I C 1.534 177.745 176.117 0.157 0.000 1.075 67 I CA 0.183 61.455 61.300 -0.048 0.000 1.333 67 I CB 0.944 38.927 38.000 -0.028 0.000 1.415 67 I HN 0.804 nan 8.210 nan 0.000 0.502 68 G N 7.507 116.433 108.800 0.211 0.000 2.433 68 G HA2 -0.083 3.877 3.960 0.001 0.000 0.216 68 G HA3 -0.083 3.877 3.960 0.001 0.000 0.216 68 G C 0.301 175.365 174.900 0.275 0.000 1.186 68 G CA 0.737 46.022 45.100 0.308 0.000 0.779 68 G HN 0.661 nan 8.290 nan 0.000 0.543 69 F N -3.058 116.966 119.950 0.124 0.000 2.741 69 F HA 0.714 5.242 4.527 0.001 0.000 0.311 69 F C -1.579 174.261 175.800 0.067 0.000 1.149 69 F CA -1.602 56.450 58.000 0.087 0.000 0.930 69 F CB 1.498 40.545 39.000 0.079 0.000 1.312 69 F HN 0.042 nan 8.300 nan 0.000 0.450 70 L N 2.122 123.541 121.223 0.327 0.000 2.406 70 L HA 0.499 4.840 4.340 0.001 0.000 0.272 70 L C -1.781 175.242 176.870 0.254 0.000 0.980 70 L CA -0.379 54.575 54.840 0.190 0.000 0.831 70 L CB 1.560 43.667 42.059 0.081 0.000 1.253 70 L HN 0.810 nan 8.230 nan 0.000 0.406 71 D N 4.377 124.928 120.400 0.252 0.000 2.464 71 D HA 0.196 4.837 4.640 0.001 0.000 0.243 71 D C 0.868 177.235 176.300 0.112 0.000 1.104 71 D CA -0.482 53.667 54.000 0.248 0.000 0.883 71 D CB 1.113 42.101 40.800 0.313 0.000 1.050 71 D HN 0.649 nan 8.370 nan 0.000 0.524 72 R N 2.164 122.615 120.500 -0.082 0.000 2.323 72 R HA 0.049 4.389 4.340 0.001 0.000 0.198 72 R C 0.323 176.405 176.300 -0.364 0.000 0.988 72 R CA 0.619 56.560 56.100 -0.266 0.000 1.041 72 R CB -0.223 29.836 30.300 -0.402 0.000 0.926 72 R HN 0.218 nan 8.270 nan 0.000 0.476 73 F N 0.823 120.802 119.950 0.048 0.000 2.298 73 F HA 0.088 4.616 4.527 0.001 0.000 0.282 73 F C 2.706 178.529 175.800 0.038 0.000 1.045 73 F CA 0.807 58.829 58.000 0.037 0.000 1.280 73 F CB -0.373 38.642 39.000 0.026 0.000 1.114 73 F HN 0.085 nan 8.300 nan 0.000 0.546 74 S N -0.387 115.469 115.700 0.260 0.000 2.461 74 S HA 0.265 4.735 4.470 0.001 0.000 0.228 74 S C 1.792 176.464 174.600 0.120 0.000 1.005 74 S CA 0.643 58.938 58.200 0.158 0.000 0.942 74 S CB -0.238 63.049 63.200 0.144 0.000 0.776 74 S HN 0.704 nan 8.310 nan 0.000 0.514 75 G N 0.801 109.671 108.800 0.116 0.000 2.131 75 G HA2 -0.001 3.960 3.960 0.001 0.000 0.223 75 G HA3 -0.001 3.960 3.960 0.001 0.000 0.223 75 G C 0.138 175.095 174.900 0.095 0.000 0.990 75 G CA -0.087 45.065 45.100 0.087 0.000 0.671 75 G HN 1.208 nan 8.290 nan 0.000 0.521 76 A N -0.505 122.398 122.820 0.138 0.000 2.340 76 A HA 0.860 5.181 4.320 0.001 0.000 0.268 76 A C -0.185 177.463 177.584 0.107 0.000 1.100 76 A CA 0.255 52.384 52.037 0.154 0.000 0.803 76 A CB 1.277 20.443 19.000 0.276 0.000 1.043 76 A HN 1.666 nan 8.150 nan 0.000 0.488 77 L N 2.588 123.808 121.223 -0.005 0.000 2.516 77 L HA 0.615 4.956 4.340 0.001 0.000 0.267 77 L C -1.421 175.289 176.870 -0.266 0.000 0.957 77 L CA -0.169 54.596 54.840 -0.124 0.000 0.860 77 L CB 2.099 44.115 42.059 -0.072 0.000 1.265 77 L HN 0.410 nan 8.230 nan 0.000 0.403 78 V N 6.267 125.853 119.914 -0.546 0.000 2.409 78 V HA 0.567 4.688 4.120 0.001 0.000 0.291 78 V C 0.146 176.083 176.094 -0.262 0.000 1.020 78 V CA -0.425 61.585 62.300 -0.484 0.000 0.848 78 V CB 1.535 32.861 31.823 -0.829 0.000 0.990 78 V HN 0.759 nan 8.190 nan 0.000 0.430 79 I N 3.259 123.754 120.570 -0.124 0.000 2.982 79 I HA 0.914 5.085 4.170 0.001 0.000 0.312 79 I C -0.828 175.312 176.117 0.040 0.000 1.041 79 I CA -0.923 60.325 61.300 -0.086 0.000 1.053 79 I CB 2.261 40.187 38.000 -0.125 0.000 1.248 79 I HN 0.685 nan 8.210 nan 0.000 0.471 80 Y N 0.876 121.166 120.300 -0.017 0.000 2.655 80 Y HA 0.981 5.532 4.550 0.001 0.000 0.336 80 Y C -0.229 175.673 175.900 0.003 0.000 1.154 80 Y CA -0.418 57.674 58.100 -0.015 0.000 1.055 80 Y CB 1.168 39.620 38.460 -0.014 0.000 1.295 80 Y HN 1.117 nan 8.280 nan 0.000 0.465 81 G N 0.301 109.203 108.800 0.170 0.000 2.339 81 G HA2 0.391 4.352 3.960 0.001 0.000 0.275 81 G HA3 0.391 4.352 3.960 0.001 0.000 0.275 81 G C -1.125 173.802 174.900 0.045 0.000 1.323 81 G CA -0.555 44.588 45.100 0.072 0.000 0.927 81 G HN 1.408 nan 8.290 nan 0.000 0.486 82 S N -0.633 115.076 115.700 0.015 0.000 2.576 82 S HA 0.344 4.815 4.470 0.001 0.000 0.272 82 S C 1.653 176.240 174.600 -0.022 0.000 1.352 82 S CA 0.333 58.533 58.200 -0.001 0.000 1.021 82 S CB 1.430 64.630 63.200 -0.001 0.000 0.887 82 S HN 1.481 nan 8.310 nan 0.000 0.542 83 V N 3.026 122.915 119.914 -0.041 0.000 2.332 83 V HA -0.114 4.007 4.120 0.001 0.000 0.248 83 V C 2.713 178.781 176.094 -0.043 0.000 1.055 83 V CA 2.398 64.661 62.300 -0.062 0.000 1.038 83 V CB -1.820 29.956 31.823 -0.078 0.000 0.651 83 V HN 1.063 nan 8.190 nan 0.000 0.450 84 G N -0.665 108.118 108.800 -0.028 0.000 2.404 84 G HA2 -0.144 3.817 3.960 0.001 0.000 0.215 84 G HA3 -0.144 3.817 3.960 0.001 0.000 0.215 84 G C 1.771 176.655 174.900 -0.027 0.000 1.174 84 G CA 0.962 46.048 45.100 -0.024 0.000 0.780 84 G HN 0.604 nan 8.290 nan 0.000 0.537 85 A N 0.175 122.980 122.820 -0.024 0.000 1.877 85 A HA 0.083 4.404 4.320 0.001 0.000 0.216 85 A C 2.593 180.155 177.584 -0.038 0.000 1.186 85 A CA 1.815 53.836 52.037 -0.028 0.000 0.620 85 A CB -0.699 18.289 19.000 -0.021 0.000 0.822 85 A HN 0.247 nan 8.150 nan 0.000 0.443 86 V N 0.079 119.970 119.914 -0.039 0.000 2.407 86 V HA -0.264 3.857 4.120 0.001 0.000 0.248 86 V C 2.518 178.583 176.094 -0.049 0.000 1.055 86 V CA 2.306 64.579 62.300 -0.045 0.000 1.049 86 V CB -0.674 31.126 31.823 -0.038 0.000 0.662 86 V HN 0.767 nan 8.190 nan 0.000 0.455 87 E N 0.087 120.258 120.200 -0.048 0.000 2.077 87 E HA -0.296 4.055 4.350 0.001 0.000 0.193 87 E C 2.194 178.768 176.600 -0.043 0.000 0.989 87 E CA 1.618 57.988 56.400 -0.050 0.000 0.800 87 E CB 0.019 29.691 29.700 -0.048 0.000 0.746 87 E HN 0.675 nan 8.360 nan 0.000 0.452 88 E N 0.564 120.740 120.200 -0.039 0.000 2.047 88 E HA -0.133 4.217 4.350 0.001 0.000 0.191 88 E C 1.800 178.375 176.600 -0.042 0.000 0.987 88 E CA 1.523 57.901 56.400 -0.036 0.000 0.799 88 E CB -0.383 29.298 29.700 -0.032 0.000 0.752 88 E HN 0.299 nan 8.360 nan 0.000 0.449 89 A N 0.927 123.718 122.820 -0.047 0.000 1.892 89 A HA -0.201 4.120 4.320 0.001 0.000 0.218 89 A C 2.368 179.919 177.584 -0.054 0.000 1.188 89 A CA 1.798 53.801 52.037 -0.056 0.000 0.631 89 A CB -0.965 17.996 19.000 -0.066 0.000 0.822 89 A HN 0.371 nan 8.150 nan 0.000 0.447 90 L N -0.548 120.644 121.223 -0.050 0.000 1.994 90 L HA -0.198 4.143 4.340 0.001 0.000 0.208 90 L C 3.036 179.882 176.870 -0.040 0.000 1.071 90 L CA 1.732 56.545 54.840 -0.045 0.000 0.745 90 L CB -0.624 41.409 42.059 -0.042 0.000 0.892 90 L HN 0.596 nan 8.230 nan 0.000 0.431 91 S N -0.696 114.981 115.700 -0.038 0.000 2.365 91 S HA -0.268 4.203 4.470 0.001 0.000 0.225 91 S C 2.045 176.624 174.600 -0.034 0.000 1.039 91 S CA 1.485 59.666 58.200 -0.032 0.000 1.033 91 S CB -0.199 62.983 63.200 -0.030 0.000 0.887 91 S HN 0.378 nan 8.310 nan 0.000 0.447 92 Q N 0.432 120.209 119.800 -0.039 0.000 2.084 92 Q HA -0.058 4.282 4.340 0.001 0.000 0.202 92 Q C 2.497 178.466 176.000 -0.051 0.000 0.978 92 Q CA 2.016 57.794 55.803 -0.042 0.000 0.844 92 Q CB -1.432 27.280 28.738 -0.044 0.000 0.898 92 Q HN 0.670 nan 8.270 nan 0.000 0.426 93 T N 0.984 115.503 114.554 -0.058 0.000 2.821 93 T HA -0.067 4.284 4.350 0.001 0.000 0.267 93 T C 2.125 176.777 174.700 -0.080 0.000 1.046 93 T CA 1.182 63.237 62.100 -0.074 0.000 1.139 93 T CB -0.178 68.645 68.868 -0.075 0.000 0.871 93 T HN 0.028 nan 8.240 nan 0.000 0.454 94 V N 2.424 122.304 119.914 -0.057 0.000 2.261 94 V HA -0.189 3.932 4.120 0.001 0.000 0.246 94 V C 2.823 178.891 176.094 -0.043 0.000 1.047 94 V CA 2.091 64.364 62.300 -0.045 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 1.062 116.741 115.700 -0.035 0.000 2.382 95 S HA -0.115 4.356 4.470 0.001 0.000 0.228 95 S C 2.117 176.694 174.600 -0.039 0.000 1.027 95 S CA 1.341 59.525 58.200 -0.027 0.000 0.991 95 S CB -1.088 62.099 63.200 -0.022 0.000 0.823 95 S HN 0.570 nan 8.310 nan 0.000 0.469 96 G N 1.910 110.676 108.800 -0.057 0.000 2.422 96 G HA2 -0.039 3.922 3.960 0.001 0.000 0.218 96 G HA3 -0.039 3.922 3.960 0.001 0.000 0.218 96 G C 1.425 176.265 174.900 -0.099 0.000 1.146 96 G CA 0.851 45.910 45.100 -0.069 0.000 0.769 96 G HN 0.501 nan 8.290 nan 0.000 0.547 97 L N 0.549 121.682 121.223 -0.150 0.000 2.072 97 L HA 0.074 4.415 4.340 0.001 0.000 0.205 97 L C 3.138 179.939 176.870 -0.116 0.000 1.079 97 L CA 0.963 55.636 54.840 -0.277 0.000 0.752 97 L CB -0.555 41.213 42.059 -0.485 0.000 0.906 97 L HN 0.312 nan 8.230 nan 0.000 0.436 98 G N -0.590 108.198 108.800 -0.019 0.000 2.422 98 G HA2 -0.226 3.735 3.960 0.001 0.000 0.218 98 G HA3 -0.226 3.735 3.960 0.001 0.000 0.218 98 G C 1.749 176.673 174.900 0.040 0.000 1.140 98 G CA 0.405 45.541 45.100 0.059 0.000 0.775 98 G HN 0.220 nan 8.290 nan 0.000 0.545 99 R N -0.289 120.214 120.500 0.005 0.000 2.051 99 R HA 0.197 4.538 4.340 0.001 0.000 0.225 99 R C 2.539 178.843 176.300 0.006 0.000 1.155 99 R CA 0.626 56.728 56.100 0.003 0.000 0.945 99 R CB -0.369 29.924 30.300 -0.011 0.000 0.840 99 R HN 0.321 nan 8.270 nan 0.000 0.432 100 L N 0.407 121.623 121.223 -0.012 0.000 2.093 100 L HA -0.119 4.222 4.340 0.001 0.000 0.208 100 L C 1.621 178.505 176.870 0.024 0.000 1.085 100 L CA 1.117 55.953 54.840 -0.008 0.000 0.755 100 L CB -0.019 42.020 42.059 -0.035 0.000 0.904 100 L HN 0.283 nan 8.230 nan 0.000 0.435 101 L N -1.737 119.519 121.223 0.055 0.000 3.086 101 L HA 0.202 4.543 4.340 0.001 0.000 0.274 101 L C 0.302 177.319 176.870 0.245 0.000 1.184 101 L CA -0.190 54.749 54.840 0.164 0.000 1.002 101 L CB 0.240 42.433 42.059 0.224 0.000 1.383 101 L HN 0.161 nan 8.230 nan 0.000 0.582 102 N N 0.428 119.229 118.700 0.170 0.000 2.738 102 N HA -0.280 4.461 4.740 0.001 0.000 0.249 102 N C -0.403 175.219 175.510 0.187 0.000 1.047 102 N CA 0.524 53.656 53.050 0.136 0.000 0.707 102 N CB -1.443 37.088 38.487 0.074 0.000 0.937 102 N HN 0.362 nan 8.380 nan 0.000 0.545 103 Y N -0.124 120.176 120.300 0.000 0.000 2.357 103 Y HA 0.128 4.679 4.550 0.002 0.000 0.340 103 Y C 1.546 177.448 175.900 0.003 0.000 1.260 103 Y CA -0.122 57.980 58.100 0.002 0.000 1.425 103 Y CB 0.706 39.166 38.460 0.001 0.000 1.326 103 Y HN 0.031 nan 8.280 nan 0.000 0.580 104 T N 4.624 119.224 114.554 0.076 0.000 2.814 104 T HA 0.292 4.643 4.350 0.001 0.000 0.297 104 T C -0.399 174.364 174.700 0.106 0.000 0.956 104 T CA -0.363 61.773 62.100 0.060 0.000 1.123 104 T CB -0.098 68.776 68.868 0.009 0.000 0.902 104 T HN 0.239 nan 8.240 nan 0.000 0.528 105 L N 3.107 124.379 121.223 0.081 0.000 2.335 105 L HA 0.779 5.120 4.340 0.001 0.000 0.268 105 L C 0.556 177.457 176.870 0.051 0.000 1.016 105 L CA -0.713 54.171 54.840 0.074 0.000 0.805 105 L CB 1.045 43.138 42.059 0.057 0.000 1.311 105 L HN 0.844 nan 8.230 nan 0.000 0.456 106 C N -3.035 116.292 119.300 0.045 0.000 3.235 106 C HA 0.735 5.196 4.460 0.001 0.000 0.351 106 C C -0.612 174.395 174.990 0.029 0.000 1.520 106 C CA -0.902 58.139 59.018 0.038 0.000 1.474 106 C CB 1.591 29.357 27.740 0.043 0.000 2.019 106 C HN 0.701 nan 8.230 nan 0.000 0.446 107 E N 0.965 121.182 120.200 0.029 0.000 2.313 107 E HA 0.277 4.628 4.350 0.001 0.000 0.272 107 E C -0.478 176.137 176.600 0.024 0.000 1.038 107 E CA -0.177 56.236 56.400 0.022 0.000 0.863 107 E CB 1.323 31.037 29.700 0.023 0.000 1.060 107 E HN 0.811 nan 8.360 nan 0.000 0.402 108 M N 1.979 121.584 119.600 0.008 0.000 2.233 108 M HA 0.126 4.607 4.480 0.001 0.000 0.350 108 M C -0.344 175.946 176.300 -0.016 0.000 1.176 108 M CA 0.217 55.514 55.300 -0.005 0.000 1.150 108 M CB 0.504 33.089 32.600 -0.025 0.000 1.530 108 M HN 0.549 nan 8.290 nan 0.000 0.459 109 T N 2.087 116.616 114.554 -0.042 0.000 2.901 109 T HA 0.773 5.124 4.350 0.001 0.000 0.293 109 T C -1.372 173.086 174.700 -0.404 0.000 1.084 109 T CA -1.148 60.901 62.100 -0.085 0.000 1.008 109 T CB 1.912 70.868 68.868 0.147 0.000 1.170 109 T HN 0.723 nan 8.240 nan 0.000 0.509 110 K N 0.324 120.486 120.400 -0.397 0.000 2.527 110 K HA 0.663 4.983 4.320 0.001 0.000 0.260 110 K C -1.597 174.879 176.600 -0.205 0.000 0.937 110 K CA -0.863 55.157 56.287 -0.444 0.000 0.826 110 K CB 2.158 34.536 32.500 -0.204 0.000 1.359 110 K HN 0.542 nan 8.250 nan 0.000 0.434 111 S N 1.946 117.582 115.700 -0.108 0.000 2.519 111 S HA 0.627 5.098 4.470 0.001 0.000 0.309 111 S C -0.599 174.033 174.600 0.053 0.000 1.100 111 S CA -0.803 57.445 58.200 0.079 0.000 1.059 111 S CB 0.660 63.999 63.200 0.232 0.000 1.008 111 S HN 0.452 nan 8.310 nan 0.000 0.478 112 L N 2.351 123.618 121.223 0.074 0.000 2.371 112 L HA 0.771 5.111 4.340 0.001 0.000 0.262 112 L C -0.172 176.780 176.870 0.135 0.000 1.006 112 L CA -0.870 54.042 54.840 0.121 0.000 0.818 112 L CB 1.400 43.514 42.059 0.092 0.000 1.354 112 L HN 0.552 nan 8.230 nan 0.000 0.415 113 E N 0.000 120.321 120.200 0.202 0.000 2.725 113 E HA 0.000 4.351 4.350 0.001 0.000 0.291 113 E CA 0.000 56.441 56.400 0.069 0.000 0.976 113 E CB 0.000 29.723 29.700 0.038 0.000 0.812 113 E HN 0.000 nan 8.360 nan 0.000 0.440