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 2i9x_1_B DATA FIRST_RESID 0 DATA SEQUENCE AXKVTDVRLR KIQTDGRXKA LVSITLDEAF VIHDLRVIEG NSGLFVAXPS DATA SEQUENCE KRTPDGEFRD IAHPINSDXR QEIQDAVXKV YDETD 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 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.584 177.584 0.001 0.000 1.274 0 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 0 A CB 0.000 19.001 19.000 0.002 0.000 0.831 3 V N 2.560 122.484 119.914 0.018 0.000 2.403 3 V HA 0.007 4.127 4.120 0.000 0.000 0.265 3 V C 1.376 177.478 176.094 0.013 0.000 1.034 3 V CA 0.724 63.034 62.300 0.017 0.000 1.036 3 V CB 0.221 32.054 31.823 0.017 0.000 1.032 3 V HN 1.049 nan 8.190 nan 0.000 0.478 4 T N -0.375 114.187 114.554 0.012 0.000 3.044 4 T HA 0.182 4.532 4.350 0.000 0.000 0.250 4 T C 0.216 174.919 174.700 0.006 0.000 1.081 4 T CA 0.046 62.152 62.100 0.010 0.000 1.040 4 T CB 0.261 69.137 68.868 0.012 0.000 0.962 4 T HN 0.567 nan 8.240 nan 0.000 0.506 5 D N -0.217 120.184 120.400 0.002 0.000 2.717 5 D HA 0.516 5.156 4.640 0.000 0.000 0.223 5 D C -1.820 174.477 176.300 -0.004 0.000 1.240 5 D CA -0.494 53.505 54.000 -0.001 0.000 0.801 5 D CB 2.432 43.228 40.800 -0.007 0.000 1.556 5 D HN -0.007 nan 8.370 nan 0.000 0.462 6 V N 3.384 123.299 119.914 0.002 0.000 2.577 6 V HA 0.583 4.703 4.120 0.000 0.000 0.303 6 V C -0.362 175.738 176.094 0.010 0.000 1.042 6 V CA -0.677 61.626 62.300 0.006 0.000 0.872 6 V CB 1.887 33.721 31.823 0.018 0.000 0.998 6 V HN 0.436 nan 8.190 nan 0.000 0.423 7 R N 4.688 125.194 120.500 0.011 0.000 2.480 7 R HA 0.859 5.199 4.340 0.000 0.000 0.306 7 R C -1.303 175.016 176.300 0.031 0.000 0.958 7 R CA -0.662 55.450 56.100 0.020 0.000 0.861 7 R CB 2.044 32.358 30.300 0.023 0.000 1.171 7 R HN 0.653 nan 8.270 nan 0.000 0.445 8 L N -0.987 120.255 121.223 0.032 0.000 2.415 8 L HA 0.687 5.027 4.340 0.000 0.000 0.256 8 L C -1.007 175.881 176.870 0.029 0.000 1.010 8 L CA -0.992 53.873 54.840 0.042 0.000 0.826 8 L CB 1.977 44.078 42.059 0.070 0.000 1.405 8 L HN 0.528 nan 8.230 nan 0.000 0.410 9 R N 1.510 122.029 120.500 0.031 0.000 2.409 9 R HA 0.529 4.869 4.340 0.000 0.000 0.313 9 R C -0.843 175.474 176.300 0.029 0.000 0.953 9 R CA -0.574 55.536 56.100 0.016 0.000 0.849 9 R CB 1.308 31.614 30.300 0.011 0.000 1.171 9 R HN 0.810 nan 8.270 nan 0.000 0.458 10 K N 3.798 124.203 120.400 0.009 0.000 2.295 10 K HA 0.220 4.540 4.320 0.000 0.000 0.270 10 K C -0.367 176.244 176.600 0.019 0.000 1.011 10 K CA 0.048 56.348 56.287 0.021 0.000 0.953 10 K CB 0.729 33.187 32.500 -0.069 0.000 0.956 10 K HN 0.497 nan 8.250 nan 0.000 0.477 11 I N 2.950 123.544 120.570 0.039 0.000 2.433 11 I HA 0.078 4.248 4.170 0.000 0.000 0.292 11 I C -0.182 175.946 176.117 0.019 0.000 1.001 11 I CA -0.762 60.550 61.300 0.019 0.000 1.119 11 I CB 1.858 39.866 38.000 0.014 0.000 1.289 11 I HN 0.520 nan 8.210 nan 0.000 0.438 12 Q N 5.398 125.201 119.800 0.005 0.000 2.377 12 Q HA 0.585 4.925 4.340 0.000 0.000 0.249 12 Q C -0.690 175.313 176.000 0.004 0.000 1.005 12 Q CA -0.502 55.303 55.803 0.004 0.000 0.912 12 Q CB 0.742 29.478 28.738 -0.004 0.000 1.223 12 Q HN 0.744 nan 8.270 nan 0.000 0.459 13 T N -1.420 113.138 114.554 0.007 0.000 2.711 13 T HA 0.251 4.601 4.350 0.000 0.000 0.302 13 T C -0.551 174.152 174.700 0.005 0.000 1.373 13 T CA -0.498 61.604 62.100 0.003 0.000 1.000 13 T CB 0.852 69.719 68.868 -0.002 0.000 1.483 13 T HN 0.536 nan 8.240 nan 0.000 0.499 14 D N -0.727 119.675 120.400 0.002 0.000 2.388 14 D HA 0.290 4.930 4.640 0.000 0.000 0.221 14 D C 1.036 177.336 176.300 -0.001 0.000 1.133 14 D CA -0.304 53.698 54.000 0.003 0.000 0.831 14 D CB -0.443 40.360 40.800 0.004 0.000 0.962 14 D HN 0.853 nan 8.370 nan 0.000 0.502 15 G N 0.146 108.942 108.800 -0.006 0.000 2.634 15 G HA2 0.235 4.195 3.960 0.000 0.000 0.255 15 G HA3 0.235 4.195 3.960 0.000 0.000 0.255 15 G C 0.323 175.209 174.900 -0.022 0.000 1.205 15 G CA -0.745 44.346 45.100 -0.013 0.000 0.884 15 G HN 0.034 nan 8.290 nan 0.000 0.549 19 A N 1.126 123.970 122.820 0.040 0.000 2.605 19 A HA 0.722 5.042 4.320 0.000 0.000 0.294 19 A C -1.633 175.959 177.584 0.014 0.000 1.062 19 A CA -0.639 51.446 52.037 0.080 0.000 0.682 19 A CB 1.101 20.231 19.000 0.217 0.000 1.278 19 A HN 0.039 nan 8.150 nan 0.000 0.410 20 L N 1.300 122.537 121.223 0.023 0.000 2.322 20 L HA 0.758 5.098 4.340 0.000 0.000 0.279 20 L C -0.848 176.040 176.870 0.030 0.000 1.036 20 L CA -0.929 53.919 54.840 0.013 0.000 0.807 20 L CB 1.835 43.901 42.059 0.012 0.000 1.226 20 L HN 0.513 nan 8.230 nan 0.000 0.433 21 V N 1.415 121.347 119.914 0.030 0.000 2.760 21 V HA 0.473 4.593 4.120 0.000 0.000 0.309 21 V C -0.588 175.528 176.094 0.037 0.000 1.077 21 V CA -0.551 61.769 62.300 0.033 0.000 0.910 21 V CB 2.297 34.130 31.823 0.016 0.000 1.008 21 V HN 0.779 nan 8.190 nan 0.000 0.424 22 S N 4.737 120.453 115.700 0.028 0.000 2.500 22 S HA 0.798 5.268 4.470 0.000 0.000 0.301 22 S C -0.475 174.084 174.600 -0.067 0.000 1.092 22 S CA -0.546 57.629 58.200 -0.041 0.000 1.030 22 S CB 1.634 64.815 63.200 -0.032 0.000 1.031 22 S HN 0.742 nan 8.310 nan 0.000 0.483 23 I N -0.549 119.958 120.570 -0.104 0.000 2.693 23 I HA 0.772 4.942 4.170 0.000 0.000 0.303 23 I C -0.774 175.286 176.117 -0.095 0.000 1.025 23 I CA -0.578 60.682 61.300 -0.067 0.000 1.086 23 I CB 2.272 40.258 38.000 -0.025 0.000 1.268 23 I HN 0.333 nan 8.210 nan 0.000 0.440 24 T N 5.708 120.232 114.554 -0.050 0.000 2.807 24 T HA 0.591 4.941 4.350 0.000 0.000 0.279 24 T C -0.360 174.348 174.700 0.012 0.000 0.993 24 T CA -0.465 61.614 62.100 -0.035 0.000 0.970 24 T CB 1.486 70.335 68.868 -0.032 0.000 0.950 24 T HN 0.395 nan 8.240 nan 0.000 0.441 25 L N 2.858 124.114 121.223 0.056 0.000 2.296 25 L HA 0.405 4.745 4.340 0.000 0.000 0.286 25 L C -0.007 176.902 176.870 0.064 0.000 1.023 25 L CA -0.799 54.081 54.840 0.067 0.000 0.812 25 L CB 0.978 43.099 42.059 0.103 0.000 1.223 25 L HN 0.634 nan 8.230 nan 0.000 0.421 26 D N 2.203 122.625 120.400 0.038 0.000 2.737 26 D HA -0.223 4.417 4.640 0.000 0.000 0.233 26 D C 0.512 176.832 176.300 0.033 0.000 1.155 26 D CA 1.282 55.299 54.000 0.029 0.000 0.667 26 D CB -0.775 40.038 40.800 0.022 0.000 1.060 26 D HN 0.849 nan 8.370 nan 0.000 0.427 27 E N -3.450 116.769 120.200 0.032 0.000 2.805 27 E HA -0.343 4.007 4.350 0.000 0.000 0.266 27 E C 0.872 177.496 176.600 0.041 0.000 1.092 27 E CA 0.881 57.298 56.400 0.028 0.000 0.781 27 E CB -1.285 28.427 29.700 0.020 0.000 1.379 27 E HN 0.603 nan 8.360 nan 0.000 0.433 28 A N -0.587 122.275 122.820 0.070 0.000 2.141 28 A HA 0.435 4.755 4.320 0.000 0.000 0.196 28 A C -0.017 177.684 177.584 0.196 0.000 1.502 28 A CA 0.030 52.130 52.037 0.104 0.000 1.075 28 A CB 0.873 19.927 19.000 0.090 0.000 1.217 28 A HN 0.155 nan 8.150 nan 0.000 0.477 29 F N -0.405 119.531 119.950 -0.025 0.000 2.574 29 F HA 0.576 5.103 4.527 0.000 0.000 0.313 29 F C -1.001 174.765 175.800 -0.057 0.000 1.130 29 F CA -1.133 56.847 58.000 -0.032 0.000 0.936 29 F CB 2.078 41.060 39.000 -0.030 0.000 1.219 29 F HN -0.037 nan 8.300 nan 0.000 0.445 30 V N 7.203 126.780 119.914 -0.561 0.000 2.513 30 V HA 0.642 4.762 4.120 0.000 0.000 0.299 30 V C -1.153 174.567 176.094 -0.622 0.000 1.035 30 V CA -0.563 61.449 62.300 -0.481 0.000 0.889 30 V CB 1.427 32.989 31.823 -0.435 0.000 0.988 30 V HN 0.538 nan 8.190 nan 0.000 0.440 31 I N 6.773 127.096 120.570 -0.412 0.000 2.378 31 I HA 0.568 4.738 4.170 0.000 0.000 0.291 31 I C 0.040 175.962 176.117 -0.325 0.000 0.992 31 I CA -0.415 60.718 61.300 -0.278 0.000 1.154 31 I CB 1.280 39.244 38.000 -0.061 0.000 1.315 31 I HN 0.629 nan 8.210 nan 0.000 0.448 32 H N 3.616 122.652 119.070 -0.056 0.000 2.615 32 H HA 0.218 4.774 4.556 0.000 0.000 0.346 32 H C -0.038 175.282 175.328 -0.013 0.000 1.200 32 H CA -0.255 55.771 56.048 -0.036 0.000 1.264 32 H CB 1.566 31.301 29.762 -0.044 0.000 1.699 32 H HN 0.596 nan 8.280 nan 0.000 0.567 33 D N -0.021 120.462 120.400 0.139 0.000 3.041 33 D HA -0.167 4.473 4.640 0.000 0.000 0.220 33 D C -0.717 175.608 176.300 0.041 0.000 1.157 33 D CA 0.285 54.327 54.000 0.070 0.000 0.876 33 D CB -1.220 39.618 40.800 0.063 0.000 1.107 33 D HN 0.231 nan 8.370 nan 0.000 0.422 34 L N 0.353 121.596 121.223 0.034 0.000 2.473 34 L HA 0.361 4.701 4.340 0.000 0.000 0.268 34 L C 1.270 178.131 176.870 -0.015 0.000 1.215 34 L CA 0.646 55.493 54.840 0.012 0.000 0.823 34 L CB 0.437 42.502 42.059 0.010 0.000 1.099 34 L HN 0.110 nan 8.230 nan 0.000 0.483 35 R N 0.786 121.254 120.500 -0.053 0.000 2.698 35 R HA 0.598 4.938 4.340 0.000 0.000 0.275 35 R C -1.646 174.541 176.300 -0.189 0.000 1.001 35 R CA -0.751 55.287 56.100 -0.103 0.000 0.896 35 R CB 0.620 30.849 30.300 -0.119 0.000 1.218 35 R HN 0.239 nan 8.270 nan 0.000 0.462 36 V N 3.667 123.452 119.914 -0.215 0.000 2.461 36 V HA 0.312 4.432 4.120 0.000 0.000 0.275 36 V C 0.268 176.101 176.094 -0.434 0.000 1.047 36 V CA -0.477 61.603 62.300 -0.367 0.000 0.955 36 V CB 1.021 32.564 31.823 -0.467 0.000 0.988 36 V HN 0.535 nan 8.190 nan 0.000 0.471 37 I N 4.347 124.515 120.570 -0.669 0.000 2.509 37 I HA 0.489 4.659 4.170 0.000 0.000 0.293 37 I C -0.053 175.749 176.117 -0.525 0.000 1.020 37 I CA -0.597 60.294 61.300 -0.683 0.000 1.088 37 I CB 1.914 39.223 38.000 -1.152 0.000 1.267 37 I HN 0.715 nan 8.210 nan 0.000 0.430 38 E N 3.653 123.699 120.200 -0.257 0.000 2.176 38 E HA 0.687 5.037 4.350 0.000 0.000 0.267 38 E C -0.683 175.912 176.600 -0.010 0.000 0.893 38 E CA -0.527 55.809 56.400 -0.106 0.000 0.761 38 E CB 1.936 31.592 29.700 -0.074 0.000 1.133 38 E HN 0.846 nan 8.360 nan 0.000 0.409 39 G N 2.501 111.343 108.800 0.069 0.000 2.630 39 G HA2 0.112 4.072 3.960 0.000 0.000 0.296 39 G HA3 0.112 4.072 3.960 0.000 0.000 0.296 39 G C 0.242 175.177 174.900 0.058 0.000 1.285 39 G CA -0.611 44.538 45.100 0.081 0.000 0.958 39 G HN 0.592 nan 8.290 nan 0.000 0.479 40 N N 0.014 118.739 118.700 0.042 0.000 2.519 40 N HA -0.133 4.607 4.740 0.000 0.000 0.186 40 N C 2.297 177.825 175.510 0.030 0.000 1.062 40 N CA 1.364 54.432 53.050 0.030 0.000 0.910 40 N CB 0.198 38.698 38.487 0.021 0.000 0.958 40 N HN 0.498 nan 8.380 nan 0.000 0.445 41 S N -1.045 114.677 115.700 0.037 0.000 2.558 41 S HA 0.349 4.819 4.470 0.000 0.000 0.217 41 S C 0.960 175.582 174.600 0.037 0.000 0.975 41 S CA 0.324 58.538 58.200 0.024 0.000 0.912 41 S CB 0.451 63.652 63.200 0.001 0.000 0.776 41 S HN 0.398 nan 8.310 nan 0.000 0.526 42 G N 0.185 109.026 108.800 0.069 0.000 2.353 42 G HA2 0.194 4.154 3.960 0.000 0.000 0.424 42 G HA3 0.194 4.154 3.960 0.000 0.000 0.424 42 G C -1.414 173.566 174.900 0.134 0.000 1.320 42 G CA -0.978 44.167 45.100 0.076 0.000 0.995 42 G HN 0.328 nan 8.290 nan 0.000 0.580 43 L N 0.491 121.763 121.223 0.082 0.000 2.371 43 L HA 0.791 5.131 4.340 0.000 0.000 0.272 43 L C 0.405 177.364 176.870 0.149 0.000 1.124 43 L CA -0.459 54.395 54.840 0.023 0.000 0.816 43 L CB 0.788 42.795 42.059 -0.087 0.000 1.129 43 L HN 0.730 nan 8.230 nan 0.000 0.448 44 F N 0.769 120.656 119.950 -0.105 0.000 2.685 44 F HA 0.786 5.313 4.527 0.000 0.000 0.315 44 F C -1.312 174.431 175.800 -0.095 0.000 1.126 44 F CA -1.240 56.710 58.000 -0.083 0.000 0.950 44 F CB 1.192 40.159 39.000 -0.055 0.000 1.360 44 F HN -0.037 nan 8.300 nan 0.000 0.469 45 V N 2.107 122.067 119.914 0.076 0.000 2.409 45 V HA 0.819 4.939 4.120 0.000 0.000 0.291 45 V C 0.153 176.311 176.094 0.108 0.000 1.020 45 V CA -0.237 62.046 62.300 -0.027 0.000 0.848 45 V CB 0.664 32.484 31.823 -0.006 0.000 0.990 45 V HN 1.207 nan 8.190 nan 0.000 0.430 49 S N 0.275 116.033 115.700 0.097 0.000 2.618 49 S HA 0.913 5.383 4.470 0.000 0.000 0.277 49 S C -0.975 173.737 174.600 0.188 0.000 1.138 49 S CA -0.962 57.324 58.200 0.143 0.000 0.844 49 S CB 2.892 66.184 63.200 0.153 0.000 1.127 49 S HN 0.811 nan 8.310 nan 0.000 0.474 50 K N -0.075 120.461 120.400 0.227 0.000 2.426 50 K HA 0.681 5.001 4.320 0.000 0.000 0.251 50 K C -0.895 175.817 176.600 0.187 0.000 0.941 50 K CA -1.056 55.356 56.287 0.208 0.000 0.808 50 K CB 1.619 34.183 32.500 0.106 0.000 1.265 50 K HN 0.549 nan 8.250 nan 0.000 0.432 51 R N 1.340 121.861 120.500 0.036 0.000 2.449 51 R HA 0.084 4.424 4.340 0.000 0.000 0.296 51 R C -0.614 175.571 176.300 -0.193 0.000 1.047 51 R CA 0.404 56.269 56.100 -0.392 0.000 1.018 51 R CB 0.264 30.356 30.300 -0.347 0.000 0.962 51 R HN 0.848 nan 8.270 nan 0.000 0.428 52 T N 2.500 116.926 114.554 -0.214 0.000 2.943 52 T HA 0.355 4.705 4.350 0.000 0.000 0.284 52 T C -1.785 172.848 174.700 -0.111 0.000 1.015 52 T CA -2.029 60.004 62.100 -0.111 0.000 1.042 52 T CB 1.529 70.354 68.868 -0.071 0.000 1.055 52 T HN 0.417 nan 8.240 nan 0.000 0.500 53 P HA -0.152 nan 4.420 nan 0.000 0.220 53 P C 0.759 178.022 177.300 -0.061 0.000 1.144 53 P CA 1.058 64.125 63.100 -0.055 0.000 0.808 53 P CB 0.012 31.691 31.700 -0.035 0.000 0.763 54 D N -1.689 118.667 120.400 -0.074 0.000 1.799 54 D HA 0.068 4.708 4.640 0.000 0.000 0.258 54 D C 1.721 177.953 176.300 -0.113 0.000 1.087 54 D CA 1.695 55.646 54.000 -0.082 0.000 0.939 54 D CB -0.158 40.592 40.800 -0.084 0.000 1.307 54 D HN 0.175 nan 8.370 nan 0.000 0.466 55 G N -0.500 108.206 108.800 -0.156 0.000 1.676 55 G HA2 -0.126 3.834 3.960 0.000 0.000 0.199 55 G HA3 -0.126 3.834 3.960 0.000 0.000 0.199 55 G C -0.024 174.740 174.900 -0.226 0.000 1.990 55 G CA 0.250 45.266 45.100 -0.140 0.000 1.393 55 G HN 0.515 nan 8.290 nan 0.000 0.449 56 E N -0.095 119.970 120.200 -0.225 0.000 2.285 56 E HA 0.752 5.102 4.350 0.000 0.000 0.254 56 E C -1.187 175.185 176.600 -0.380 0.000 1.011 56 E CA -0.739 55.538 56.400 -0.204 0.000 0.873 56 E CB 1.337 31.012 29.700 -0.042 0.000 1.229 56 E HN 0.139 nan 8.360 nan 0.000 0.422 57 F N 0.591 120.546 119.950 0.008 0.000 2.443 57 F HA 0.483 5.010 4.527 -0.000 0.000 0.335 57 F C 0.748 176.553 175.800 0.008 0.000 1.104 57 F CA -0.509 57.500 58.000 0.014 0.000 1.013 57 F CB 1.298 40.311 39.000 0.022 0.000 1.136 57 F HN 0.007 nan 8.300 nan 0.000 0.470 58 R N 1.131 121.732 120.500 0.170 0.000 2.744 58 R HA 0.314 4.654 4.340 0.000 0.000 0.279 58 R C -1.567 174.802 176.300 0.114 0.000 0.977 58 R CA -1.240 54.917 56.100 0.094 0.000 0.906 58 R CB 1.977 32.304 30.300 0.044 0.000 1.197 58 R HN 0.492 nan 8.270 nan 0.000 0.463 59 D N 2.036 122.486 120.400 0.084 0.000 2.425 59 D HA 0.047 4.687 4.640 0.000 0.000 0.247 59 D C 1.243 177.654 176.300 0.185 0.000 1.147 59 D CA 0.268 54.348 54.000 0.133 0.000 0.879 59 D CB 1.048 41.929 40.800 0.135 0.000 1.179 59 D HN 0.437 nan 8.370 nan 0.000 0.456 60 I N 0.759 121.427 120.570 0.163 0.000 2.500 60 I HA -0.058 4.112 4.170 0.000 0.000 0.252 60 I C 0.971 177.180 176.117 0.154 0.000 1.142 60 I CA 0.788 62.175 61.300 0.145 0.000 1.451 60 I CB 0.175 38.243 38.000 0.113 0.000 1.093 60 I HN 0.302 nan 8.210 nan 0.000 0.430 61 A N 0.144 123.064 122.820 0.166 0.000 2.486 61 A HA 0.720 5.040 4.320 0.000 0.000 0.300 61 A C -1.206 176.467 177.584 0.149 0.000 1.048 61 A CA -0.365 51.731 52.037 0.099 0.000 0.696 61 A CB 0.745 19.805 19.000 0.100 0.000 1.278 61 A HN 0.465 nan 8.150 nan 0.000 0.405 62 H N 0.206 119.309 119.070 0.055 0.000 3.068 62 H HA 0.749 5.305 4.556 -0.000 0.000 0.342 62 H C -3.065 172.283 175.328 0.033 0.000 1.284 62 H CA -1.557 54.518 56.048 0.045 0.000 1.181 62 H CB 0.281 30.068 29.762 0.041 0.000 1.898 62 H HN 0.493 nan 8.280 nan 0.000 0.540 63 P HA 0.233 nan 4.420 nan 0.000 0.274 63 P C 0.524 177.921 177.300 0.161 0.000 1.237 63 P CA -0.550 62.598 63.100 0.080 0.000 0.793 63 P CB 1.603 33.348 31.700 0.075 0.000 0.977 64 I N -0.019 120.600 120.570 0.081 0.000 2.333 64 I HA -0.125 4.045 4.170 0.000 0.000 0.246 64 I C 0.609 176.774 176.117 0.079 0.000 1.106 64 I CA 0.966 62.326 61.300 0.099 0.000 1.411 64 I CB -0.314 37.711 38.000 0.043 0.000 1.082 64 I HN 0.346 nan 8.210 nan 0.000 0.420 65 N N -0.001 118.730 118.700 0.052 0.000 2.438 65 N HA 0.074 4.814 4.740 0.000 0.000 0.282 65 N C 1.058 176.589 175.510 0.036 0.000 1.037 65 N CA 0.002 53.074 53.050 0.035 0.000 0.942 65 N CB 1.402 39.903 38.487 0.023 0.000 1.136 65 N HN 0.007 nan 8.380 nan 0.000 0.481 66 S N 0.609 116.325 115.700 0.026 0.000 2.419 66 S HA -0.162 4.308 4.470 0.000 0.000 0.233 66 S C 0.519 175.131 174.600 0.020 0.000 1.016 66 S CA 0.577 58.789 58.200 0.021 0.000 0.974 66 S CB -0.623 62.582 63.200 0.008 0.000 0.786 66 S HN 0.715 nan 8.310 nan 0.000 0.492 70 Q N 1.262 121.081 119.800 0.031 0.000 2.084 70 Q HA -0.187 4.153 4.340 0.000 0.000 0.202 70 Q C 1.552 177.569 176.000 0.028 0.000 0.978 70 Q CA 2.164 57.983 55.803 0.028 0.000 0.844 70 Q CB 0.053 28.803 28.738 0.020 0.000 0.898 70 Q HN 0.412 nan 8.270 nan 0.000 0.426 71 E N 0.170 120.385 120.200 0.025 0.000 2.058 71 E HA -0.219 4.131 4.350 0.000 0.000 0.194 71 E C 1.936 178.552 176.600 0.026 0.000 0.997 71 E CA 1.508 57.922 56.400 0.024 0.000 0.801 71 E CB -0.166 29.547 29.700 0.021 0.000 0.746 71 E HN 0.471 nan 8.360 nan 0.000 0.450 72 I N 0.643 121.231 120.570 0.030 0.000 2.179 72 I HA -0.306 3.864 4.170 0.000 0.000 0.242 72 I C 2.845 178.980 176.117 0.031 0.000 1.088 72 I CA 1.485 62.804 61.300 0.031 0.000 1.357 72 I CB -0.361 37.662 38.000 0.038 0.000 1.051 72 I HN 0.281 nan 8.210 nan 0.000 0.409 73 Q N 0.949 120.771 119.800 0.036 0.000 2.050 73 Q HA -0.250 4.090 4.340 0.000 0.000 0.202 73 Q C 1.774 177.790 176.000 0.027 0.000 0.980 73 Q CA 2.000 57.823 55.803 0.034 0.000 0.840 73 Q CB 0.065 28.832 28.738 0.049 0.000 0.898 73 Q HN 0.422 nan 8.270 nan 0.000 0.424 74 D N 0.052 120.469 120.400 0.028 0.000 2.104 74 D HA -0.166 4.474 4.640 0.000 0.000 0.194 74 D C 1.726 178.044 176.300 0.029 0.000 0.994 74 D CA 1.462 55.478 54.000 0.027 0.000 0.830 74 D CB -0.338 40.477 40.800 0.024 0.000 0.959 74 D HN 0.432 nan 8.370 nan 0.000 0.452 75 A N 1.018 123.854 122.820 0.027 0.000 1.877 75 A HA -0.052 4.268 4.320 0.000 0.000 0.216 75 A C 1.637 179.241 177.584 0.033 0.000 1.186 75 A CA 0.689 52.742 52.037 0.027 0.000 0.620 75 A CB -0.580 18.433 19.000 0.023 0.000 0.822 75 A HN 0.097 nan 8.150 nan 0.000 0.443 79 V N 1.872 121.828 119.914 0.070 0.000 2.427 79 V HA -0.200 3.920 4.120 0.000 0.000 0.248 79 V C 2.027 178.165 176.094 0.073 0.000 1.051 79 V CA 2.147 64.481 62.300 0.057 0.000 1.048 79 V CB -0.602 31.250 31.823 0.048 0.000 0.666 79 V HN 0.399 nan 8.190 nan 0.000 0.456 80 Y N 1.698 121.992 120.300 -0.009 0.000 2.128 80 Y HA -0.281 4.269 4.550 -0.000 0.000 0.284 80 Y C 2.307 178.201 175.900 -0.010 0.000 1.154 80 Y CA 2.195 60.288 58.100 -0.013 0.000 1.149 80 Y CB -0.312 38.137 38.460 -0.018 0.000 0.976 80 Y HN 0.313 nan 8.280 nan 0.000 0.505 81 D N 0.046 120.509 120.400 0.104 0.000 2.178 81 D HA -0.150 4.490 4.640 0.000 0.000 0.201 81 D C 1.789 178.055 176.300 -0.056 0.000 0.980 81 D CA 1.601 55.610 54.000 0.014 0.000 0.842 81 D CB -0.225 40.622 40.800 0.077 0.000 0.948 81 D HN 0.588 nan 8.370 nan 0.000 0.472 82 E N -0.344 119.834 120.200 -0.038 0.000 2.427 82 E HA 0.005 4.355 4.350 0.000 0.000 0.196 82 E C 0.072 176.628 176.600 -0.073 0.000 1.028 82 E CA 0.442 56.817 56.400 -0.042 0.000 0.864 82 E CB 0.248 29.939 29.700 -0.016 0.000 0.813 82 E HN 0.075 nan 8.360 nan 0.000 0.514 83 T N 2.132 116.610 114.554 -0.127 0.000 2.780 83 T HA 0.077 4.427 4.350 0.000 0.000 0.294 83 T C -0.024 174.577 174.700 -0.165 0.000 0.949 83 T CA -0.655 61.361 62.100 -0.140 0.000 1.074 83 T CB 1.007 69.780 68.868 -0.157 0.000 0.910 83 T HN -0.031 nan 8.240 nan 0.000 0.501 84 D N 0.000 120.335 120.400 -0.109 0.000 6.856 84 D HA 0.000 4.640 4.640 0.000 0.000 0.175 84 D CA 0.000 53.943 54.000 -0.096 0.000 0.868 84 D CB 0.000 40.763 40.800 -0.062 0.000 0.688 84 D HN 0.000 nan 8.370 nan 0.000 0.683