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 2vyx_1_K DATA FIRST_RESID 2 DATA SEQUENCE GKVYKKVELV GTSEEGLEAA IQAALARARK TLRHLDFFEV KEIRGTIGEA DATA SEQUENCE GVKEYQVVLE VGFRLEET 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.892 174.900 -0.013 0.000 0.946 2 G CA 0.000 45.100 45.100 0.001 0.000 0.502 3 K N -0.414 119.981 120.400 -0.010 0.000 2.319 3 K HA 0.539 4.859 4.320 -0.000 0.000 0.265 3 K C -0.791 175.769 176.600 -0.066 0.000 1.000 3 K CA -0.234 56.003 56.287 -0.082 0.000 0.943 3 K CB 1.655 34.089 32.500 -0.110 0.000 0.950 3 K HN 0.227 nan 8.250 nan 0.000 0.485 4 V N 2.391 122.194 119.914 -0.186 0.000 2.638 4 V HA 0.285 4.404 4.120 -0.000 0.000 0.306 4 V C -1.301 174.628 176.094 -0.275 0.000 1.052 4 V CA -0.975 61.264 62.300 -0.103 0.000 0.885 4 V CB 0.910 32.695 31.823 -0.064 0.000 0.999 4 V HN 0.568 nan 8.190 nan 0.000 0.424 5 Y N 2.438 122.704 120.300 -0.056 0.000 2.487 5 Y HA 0.731 5.281 4.550 -0.000 0.000 0.337 5 Y C 0.149 175.899 175.900 -0.250 0.000 1.076 5 Y CA -0.999 57.022 58.100 -0.132 0.000 1.115 5 Y CB 1.713 40.180 38.460 0.012 0.000 1.235 5 Y HN 0.554 nan 8.280 nan 0.000 0.468 6 K N 1.927 122.068 120.400 -0.432 0.000 2.221 6 K HA 0.475 4.795 4.320 -0.000 0.000 0.258 6 K C -1.528 174.790 176.600 -0.469 0.000 0.944 6 K CA -0.661 55.322 56.287 -0.507 0.000 0.823 6 K CB 0.964 33.015 32.500 -0.748 0.000 1.113 6 K HN 0.570 nan 8.250 nan 0.000 0.431 7 K N 2.553 122.854 120.400 -0.164 0.000 2.182 7 K HA 0.482 4.802 4.320 -0.000 0.000 0.262 7 K C -1.006 175.614 176.600 0.033 0.000 0.957 7 K CA -1.105 55.149 56.287 -0.055 0.000 0.842 7 K CB 1.763 34.274 32.500 0.018 0.000 1.099 7 K HN 0.492 nan 8.250 nan 0.000 0.438 8 V N -1.028 118.948 119.914 0.104 0.000 2.823 8 V HA 0.460 4.580 4.120 -0.000 0.000 0.312 8 V C -0.656 175.486 176.094 0.081 0.000 1.072 8 V CA -0.954 61.414 62.300 0.114 0.000 0.937 8 V CB 1.782 33.708 31.823 0.172 0.000 1.013 8 V HN 0.831 nan 8.190 nan 0.000 0.430 9 E N 3.108 123.347 120.200 0.064 0.000 2.115 9 E HA 0.628 4.978 4.350 -0.000 0.000 0.282 9 E C -1.285 175.341 176.600 0.042 0.000 0.987 9 E CA -0.530 55.903 56.400 0.054 0.000 0.797 9 E CB 1.167 30.895 29.700 0.048 0.000 1.086 9 E HN 0.765 nan 8.360 nan 0.000 0.397 10 L N 3.285 124.530 121.223 0.036 0.000 2.319 10 L HA 0.595 4.935 4.340 -0.000 0.000 0.267 10 L C -0.775 176.104 176.870 0.016 0.000 1.011 10 L CA -1.365 53.487 54.840 0.019 0.000 0.818 10 L CB 2.093 44.155 42.059 0.005 0.000 1.316 10 L HN 0.301 nan 8.230 nan 0.000 0.432 11 V N 0.657 120.577 119.914 0.009 0.000 2.376 11 V HA 0.488 4.607 4.120 -0.000 0.000 0.287 11 V C 0.409 176.503 176.094 0.000 0.000 1.015 11 V CA -0.583 61.724 62.300 0.010 0.000 0.834 11 V CB 1.283 33.115 31.823 0.016 0.000 1.001 11 V HN 0.863 nan 8.190 nan 0.000 0.428 12 G N 2.888 111.684 108.800 -0.007 0.000 2.372 12 G HA2 0.605 4.565 3.960 -0.000 0.000 0.283 12 G HA3 0.605 4.565 3.960 -0.000 0.000 0.283 12 G C 0.019 174.924 174.900 0.008 0.000 1.177 12 G CA -0.055 45.036 45.100 -0.015 0.000 0.842 12 G HN 0.777 nan 8.290 nan 0.000 0.503 13 T N -1.582 112.980 114.554 0.012 0.000 2.907 13 T HA 0.765 5.115 4.350 -0.000 0.000 0.292 13 T C -0.467 174.258 174.700 0.042 0.000 1.043 13 T CA -0.852 61.270 62.100 0.037 0.000 1.003 13 T CB 2.146 71.031 68.868 0.028 0.000 1.084 13 T HN 0.968 nan 8.240 nan 0.000 0.483 14 S N 0.270 116.021 115.700 0.086 0.000 2.542 14 S HA 0.309 4.778 4.470 -0.000 0.000 0.276 14 S C -0.019 174.682 174.600 0.168 0.000 1.148 14 S CA -0.646 57.609 58.200 0.092 0.000 0.886 14 S CB 1.734 64.970 63.200 0.060 0.000 1.109 14 S HN 0.828 nan 8.310 nan 0.000 0.458 15 E N 1.408 121.679 120.200 0.118 0.000 2.481 15 E HA 0.004 4.354 4.350 -0.000 0.000 0.195 15 E C 0.872 177.590 176.600 0.197 0.000 1.047 15 E CA 0.317 56.792 56.400 0.126 0.000 0.867 15 E CB 0.254 29.987 29.700 0.054 0.000 0.858 15 E HN 0.531 nan 8.360 nan 0.000 0.513 16 E N 0.147 120.443 120.200 0.160 0.000 2.075 16 E HA 0.119 4.469 4.350 -0.000 0.000 0.190 16 E C 1.153 177.788 176.600 0.059 0.000 0.969 16 E CA 0.697 57.158 56.400 0.102 0.000 0.815 16 E CB 0.333 30.052 29.700 0.030 0.000 0.776 16 E HN 0.176 nan 8.360 nan 0.000 0.457 17 G N -0.665 108.070 108.800 -0.110 0.000 2.340 17 G HA2 0.295 4.255 3.960 -0.000 0.000 0.299 17 G HA3 0.295 4.255 3.960 -0.000 0.000 0.299 17 G C 0.103 174.628 174.900 -0.625 0.000 1.291 17 G CA -0.586 44.151 45.100 -0.605 0.000 0.841 17 G HN 0.024 nan 8.290 nan 0.000 0.500 18 L N -0.329 120.517 121.223 -0.629 0.000 2.023 18 L HA 0.033 4.372 4.340 -0.000 0.000 0.205 18 L C 2.847 179.611 176.870 -0.176 0.000 1.073 18 L CA 1.563 56.199 54.840 -0.341 0.000 0.745 18 L CB -0.398 41.516 42.059 -0.241 0.000 0.900 18 L HN 0.630 nan 8.230 nan 0.000 0.435 19 E N 0.510 120.620 120.200 -0.150 0.000 2.070 19 E HA -0.246 4.104 4.350 -0.000 0.000 0.197 19 E C 2.221 178.761 176.600 -0.101 0.000 1.004 19 E CA 1.618 57.958 56.400 -0.101 0.000 0.805 19 E CB -0.352 29.303 29.700 -0.075 0.000 0.744 19 E HN 0.465 nan 8.360 nan 0.000 0.451 20 A N 0.750 123.509 122.820 -0.102 0.000 1.933 20 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 20 A C 2.350 179.896 177.584 -0.062 0.000 1.175 20 A CA 1.872 53.866 52.037 -0.071 0.000 0.628 20 A CB -0.818 18.150 19.000 -0.053 0.000 0.814 20 A HN 0.299 nan 8.150 nan 0.000 0.444 21 A N -0.005 122.779 122.820 -0.060 0.000 1.873 21 A HA -0.067 4.252 4.320 -0.000 0.000 0.215 21 A C 2.117 179.660 177.584 -0.068 0.000 1.186 21 A CA 1.476 53.494 52.037 -0.031 0.000 0.616 21 A CB -0.613 18.395 19.000 0.014 0.000 0.823 21 A HN 0.487 nan 8.150 nan 0.000 0.442 22 I N -0.403 120.103 120.570 -0.106 0.000 2.163 22 I HA -0.308 3.861 4.170 -0.000 0.000 0.243 22 I C 2.728 178.723 176.117 -0.203 0.000 1.085 22 I CA 1.382 62.570 61.300 -0.187 0.000 1.347 22 I CB -0.369 37.477 38.000 -0.258 0.000 1.044 22 I HN 0.361 nan 8.210 nan 0.000 0.408 23 Q N 0.482 120.189 119.800 -0.155 0.000 2.170 23 Q HA -0.176 4.164 4.340 -0.000 0.000 0.203 23 Q C 2.454 178.395 176.000 -0.098 0.000 0.976 23 Q CA 1.725 57.451 55.803 -0.128 0.000 0.858 23 Q CB -0.389 28.295 28.738 -0.090 0.000 0.907 23 Q HN 0.599 nan 8.270 nan 0.000 0.433 24 A N 1.207 123.980 122.820 -0.078 0.000 1.877 24 A HA -0.126 4.193 4.320 -0.000 0.000 0.216 24 A C 2.359 179.904 177.584 -0.064 0.000 1.186 24 A CA 1.965 53.968 52.037 -0.057 0.000 0.620 24 A CB -0.691 18.287 19.000 -0.037 0.000 0.822 24 A HN 0.379 nan 8.150 nan 0.000 0.443 25 A N -0.255 122.518 122.820 -0.078 0.000 1.877 25 A HA -0.045 4.275 4.320 -0.000 0.000 0.216 25 A C 2.166 179.696 177.584 -0.090 0.000 1.186 25 A CA 1.537 53.528 52.037 -0.077 0.000 0.620 25 A CB -0.634 18.318 19.000 -0.081 0.000 0.822 25 A HN 0.476 nan 8.150 nan 0.000 0.443 26 L N -0.939 120.209 121.223 -0.124 0.000 2.141 26 L HA -0.150 4.190 4.340 -0.000 0.000 0.209 26 L C 3.050 179.869 176.870 -0.086 0.000 1.094 26 L CA 0.887 55.657 54.840 -0.116 0.000 0.763 26 L CB -0.597 41.368 42.059 -0.157 0.000 0.908 26 L HN 0.458 nan 8.230 nan 0.000 0.437 27 A N 0.418 123.191 122.820 -0.079 0.000 1.898 27 A HA -0.231 4.089 4.320 -0.000 0.000 0.216 27 A C 2.369 179.916 177.584 -0.062 0.000 1.181 27 A CA 1.685 53.684 52.037 -0.063 0.000 0.620 27 A CB -0.423 18.545 19.000 -0.054 0.000 0.819 27 A HN 0.280 nan 8.150 nan 0.000 0.442 28 R N 0.391 120.855 120.500 -0.061 0.000 2.092 28 R HA 0.021 4.360 4.340 -0.000 0.000 0.231 28 R C 2.086 178.341 176.300 -0.075 0.000 1.119 28 R CA 1.909 57.974 56.100 -0.059 0.000 0.970 28 R CB -1.022 29.248 30.300 -0.050 0.000 0.864 28 R HN 0.368 nan 8.270 nan 0.000 0.440 29 A N 1.513 124.283 122.820 -0.083 0.000 1.883 29 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 29 A C 2.101 179.605 177.584 -0.133 0.000 1.186 29 A CA 1.945 53.916 52.037 -0.109 0.000 0.624 29 A CB -0.633 18.309 19.000 -0.098 0.000 0.822 29 A HN 0.584 nan 8.150 nan 0.000 0.444 30 R N -0.241 120.194 120.500 -0.107 0.000 2.280 30 R HA 0.034 4.373 4.340 -0.000 0.000 0.207 30 R C 1.589 177.827 176.300 -0.103 0.000 1.043 30 R CA 1.351 57.386 56.100 -0.108 0.000 1.006 30 R CB -0.311 29.942 30.300 -0.078 0.000 0.885 30 R HN 0.425 nan 8.270 nan 0.000 0.467 31 K N 0.588 120.933 120.400 -0.091 0.000 2.211 31 K HA -0.064 4.256 4.320 -0.000 0.000 0.203 31 K C 1.249 177.793 176.600 -0.092 0.000 1.050 31 K CA 1.878 58.117 56.287 -0.080 0.000 0.945 31 K CB 0.189 32.651 32.500 -0.064 0.000 0.732 31 K HN 0.514 nan 8.250 nan 0.000 0.451 32 T N -3.100 111.382 114.554 -0.120 0.000 2.993 32 T HA 0.264 4.614 4.350 -0.000 0.000 0.260 32 T C 0.453 175.037 174.700 -0.193 0.000 0.939 32 T CA -0.442 61.579 62.100 -0.131 0.000 0.886 32 T CB 0.217 69.019 68.868 -0.110 0.000 1.209 32 T HN -0.129 nan 8.240 nan 0.000 0.518 33 L N 1.709 122.776 121.223 -0.259 0.000 2.325 33 L HA 0.683 5.023 4.340 -0.000 0.000 0.278 33 L C -0.043 176.629 176.870 -0.330 0.000 1.023 33 L CA -1.205 53.392 54.840 -0.405 0.000 0.811 33 L CB 1.877 43.543 42.059 -0.656 0.000 1.249 33 L HN -0.002 nan 8.230 nan 0.000 0.431 34 R N 1.025 121.317 120.500 -0.346 0.000 2.778 34 R HA 0.477 4.817 4.340 -0.000 0.000 0.277 34 R C -0.699 175.417 176.300 -0.306 0.000 0.977 34 R CA -0.997 54.850 56.100 -0.422 0.000 0.950 34 R CB 1.221 31.156 30.300 -0.608 0.000 1.165 34 R HN 0.652 nan 8.270 nan 0.000 0.474 35 H N -0.038 119.058 119.070 0.044 0.000 2.826 35 H HA -0.154 4.402 4.556 -0.000 0.000 0.306 35 H C -0.598 174.833 175.328 0.172 0.000 1.235 35 H CA 0.248 56.359 56.048 0.106 0.000 1.150 35 H CB -1.837 27.992 29.762 0.112 0.000 1.409 35 H HN 0.440 nan 8.280 nan 0.000 0.420 36 L N 1.202 122.519 121.223 0.156 0.000 2.410 36 L HA 0.035 4.375 4.340 -0.000 0.000 0.273 36 L C 1.233 178.206 176.870 0.172 0.000 1.144 36 L CA 0.433 55.364 54.840 0.152 0.000 0.863 36 L CB 0.531 42.619 42.059 0.048 0.000 1.140 36 L HN 0.149 nan 8.230 nan 0.000 0.463 37 D N 2.102 122.604 120.400 0.172 0.000 2.929 37 D HA 0.148 4.787 4.640 -0.000 0.000 0.291 37 D C -0.245 176.214 176.300 0.266 0.000 1.086 37 D CA 0.770 54.914 54.000 0.241 0.000 0.971 37 D CB 0.631 41.665 40.800 0.390 0.000 1.275 37 D HN 0.299 nan 8.370 nan 0.000 0.469 38 F N 0.256 120.285 119.950 0.131 0.000 2.613 38 F HA 0.673 5.200 4.527 -0.000 0.000 0.314 38 F C -1.170 174.729 175.800 0.165 0.000 1.075 38 F CA -1.712 56.325 58.000 0.061 0.000 0.945 38 F CB 1.070 40.028 39.000 -0.070 0.000 1.310 38 F HN -0.170 nan 8.300 nan 0.000 0.467 39 F N -0.896 119.169 119.950 0.191 0.000 2.620 39 F HA 0.894 5.420 4.527 -0.000 0.000 0.320 39 F C -1.607 174.301 175.800 0.179 0.000 1.069 39 F CA -1.203 56.867 58.000 0.116 0.000 0.953 39 F CB 2.135 41.163 39.000 0.046 0.000 1.322 39 F HN 0.606 nan 8.300 nan 0.000 0.479 40 E N 1.284 121.654 120.200 0.283 0.000 2.274 40 E HA 0.441 4.791 4.350 -0.000 0.000 0.269 40 E C -1.641 175.096 176.600 0.229 0.000 0.891 40 E CA -1.080 55.411 56.400 0.153 0.000 0.784 40 E CB 2.794 32.571 29.700 0.129 0.000 1.225 40 E HN 0.518 nan 8.360 nan 0.000 0.412 41 V N 3.992 124.033 119.914 0.212 0.000 2.508 41 V HA 0.041 4.161 4.120 -0.000 0.000 0.281 41 V C 1.019 177.176 176.094 0.106 0.000 1.041 41 V CA 0.248 62.652 62.300 0.174 0.000 1.016 41 V CB 0.887 32.807 31.823 0.163 0.000 0.984 41 V HN 0.694 nan 8.190 nan 0.000 0.478 42 K N 3.207 123.662 120.400 0.091 0.000 2.168 42 K HA 0.148 4.467 4.320 -0.000 0.000 0.201 42 K C 0.471 177.104 176.600 0.055 0.000 1.049 42 K CA 0.669 56.996 56.287 0.066 0.000 0.974 42 K CB 0.443 32.979 32.500 0.061 0.000 0.792 42 K HN 0.933 nan 8.250 nan 0.000 0.463 43 E N -0.087 120.148 120.200 0.058 0.000 2.416 43 E HA 0.352 4.701 4.350 -0.000 0.000 0.280 43 E C -1.314 175.321 176.600 0.058 0.000 1.055 43 E CA -0.732 55.699 56.400 0.052 0.000 0.825 43 E CB 1.298 31.023 29.700 0.042 0.000 1.312 43 E HN -0.090 nan 8.360 nan 0.000 0.452 44 I N 1.514 122.119 120.570 0.059 0.000 2.410 44 I HA 0.487 4.657 4.170 -0.000 0.000 0.286 44 I C -0.139 176.019 176.117 0.068 0.000 1.009 44 I CA -0.524 60.821 61.300 0.074 0.000 1.111 44 I CB 1.395 39.446 38.000 0.084 0.000 1.262 44 I HN 0.433 nan 8.210 nan 0.000 0.443 45 R N 3.598 124.138 120.500 0.066 0.000 3.018 45 R HA 0.957 5.297 4.340 -0.000 0.000 0.243 45 R C -0.315 176.006 176.300 0.035 0.000 1.315 45 R CA -1.220 54.906 56.100 0.042 0.000 1.039 45 R CB 2.026 32.343 30.300 0.028 0.000 1.315 45 R HN 0.725 nan 8.270 nan 0.000 0.492 46 G N -0.375 108.422 108.800 -0.005 0.000 2.315 46 G HA2 0.289 4.249 3.960 -0.000 0.000 0.294 46 G HA3 0.289 4.249 3.960 -0.000 0.000 0.294 46 G C -1.318 173.543 174.900 -0.065 0.000 1.300 46 G CA -0.535 44.537 45.100 -0.047 0.000 0.843 46 G HN 0.636 nan 8.290 nan 0.000 0.527 47 T N -1.829 112.669 114.554 -0.093 0.000 2.950 47 T HA 0.811 5.161 4.350 -0.000 0.000 0.288 47 T C -0.245 174.392 174.700 -0.104 0.000 1.035 47 T CA -0.747 61.306 62.100 -0.077 0.000 1.028 47 T CB 1.826 70.660 68.868 -0.057 0.000 1.109 47 T HN 0.655 nan 8.240 nan 0.000 0.514 48 I N 0.660 121.186 120.570 -0.075 0.000 2.509 48 I HA 0.691 4.861 4.170 -0.000 0.000 0.293 48 I C 0.606 176.690 176.117 -0.055 0.000 1.020 48 I CA -0.870 60.386 61.300 -0.073 0.000 1.088 48 I CB 2.097 40.065 38.000 -0.054 0.000 1.267 48 I HN 0.999 nan 8.210 nan 0.000 0.430 49 G N 2.677 111.445 108.800 -0.054 0.000 3.086 49 G HA2 0.252 4.212 3.960 -0.000 0.000 0.282 49 G HA3 0.252 4.212 3.960 -0.000 0.000 0.282 49 G C 0.297 175.179 174.900 -0.031 0.000 1.343 49 G CA -0.280 44.796 45.100 -0.038 0.000 0.895 49 G HN 0.673 nan 8.290 nan 0.000 0.557 50 E N -0.832 119.355 120.200 -0.023 0.000 2.097 50 E HA -0.132 4.218 4.350 -0.000 0.000 0.196 50 E C 1.985 178.575 176.600 -0.016 0.000 1.000 50 E CA 1.676 58.066 56.400 -0.017 0.000 0.804 50 E CB -0.169 29.523 29.700 -0.013 0.000 0.740 50 E HN 0.423 nan 8.360 nan 0.000 0.454 51 A N -0.088 122.720 122.820 -0.019 0.000 2.379 51 A HA 0.470 4.789 4.320 -0.000 0.000 0.236 51 A C 0.966 178.537 177.584 -0.021 0.000 1.272 51 A CA 0.778 52.806 52.037 -0.015 0.000 0.886 51 A CB -0.103 18.891 19.000 -0.010 0.000 0.962 51 A HN 0.527 nan 8.150 nan 0.000 0.504 52 G N -1.046 107.735 108.800 -0.033 0.000 2.662 52 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.236 52 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.236 52 G C -0.031 174.817 174.900 -0.086 0.000 1.212 52 G CA -0.345 44.728 45.100 -0.045 0.000 0.968 52 G HN 0.789 nan 8.290 nan 0.000 0.576 53 V N 2.620 122.454 119.914 -0.133 0.000 2.509 53 V HA 0.246 4.366 4.120 -0.000 0.000 0.297 53 V C 1.745 177.708 176.094 -0.219 0.000 1.014 53 V CA 1.935 64.071 62.300 -0.273 0.000 1.127 53 V CB 1.062 32.535 31.823 -0.585 0.000 0.925 53 V HN 0.920 nan 8.190 nan 0.000 0.480 54 K N 4.175 124.461 120.400 -0.189 0.000 2.056 54 K HA 0.115 4.434 4.320 -0.000 0.000 0.205 54 K C 0.766 177.288 176.600 -0.129 0.000 1.035 54 K CA 0.701 56.917 56.287 -0.119 0.000 0.955 54 K CB 0.292 32.743 32.500 -0.082 0.000 0.769 54 K HN 0.763 nan 8.250 nan 0.000 0.447 55 E N -0.332 119.772 120.200 -0.161 0.000 2.256 55 E HA 0.175 4.524 4.350 -0.000 0.000 0.268 55 E C -1.598 174.903 176.600 -0.164 0.000 0.877 55 E CA -0.796 55.542 56.400 -0.103 0.000 0.757 55 E CB 0.983 30.660 29.700 -0.037 0.000 1.183 55 E HN 0.095 nan 8.360 nan 0.000 0.418 56 Y N 2.081 122.379 120.300 -0.004 0.000 2.319 56 Y HA 0.204 4.754 4.550 -0.000 0.000 0.328 56 Y C 0.222 176.119 175.900 -0.005 0.000 1.133 56 Y CA 0.011 58.109 58.100 -0.003 0.000 1.265 56 Y CB 1.165 39.623 38.460 -0.003 0.000 1.218 56 Y HN 0.346 nan 8.280 nan 0.000 0.508 57 Q N 2.585 122.472 119.800 0.145 0.000 2.337 57 Q HA 0.471 4.811 4.340 -0.000 0.000 0.264 57 Q C -1.542 174.504 176.000 0.077 0.000 1.007 57 Q CA -0.655 55.196 55.803 0.081 0.000 0.727 57 Q CB 2.216 30.980 28.738 0.043 0.000 1.256 57 Q HN 0.414 nan 8.270 nan 0.000 0.467 58 V N 3.161 123.110 119.914 0.060 0.000 2.347 58 V HA 0.304 4.424 4.120 -0.000 0.000 0.280 58 V C -0.014 176.102 176.094 0.037 0.000 1.021 58 V CA -0.743 61.586 62.300 0.049 0.000 0.847 58 V CB 1.584 33.425 31.823 0.029 0.000 0.990 58 V HN 0.495 nan 8.190 nan 0.000 0.444 59 V N 6.811 126.752 119.914 0.046 0.000 2.432 59 V HA 0.413 4.533 4.120 -0.000 0.000 0.271 59 V C -0.159 175.972 176.094 0.062 0.000 1.046 59 V CA -0.269 62.058 62.300 0.046 0.000 0.945 59 V CB 1.222 33.071 31.823 0.044 0.000 0.992 59 V HN 0.600 nan 8.190 nan 0.000 0.471 60 L N 4.856 126.116 121.223 0.062 0.000 2.386 60 L HA 0.571 4.910 4.340 -0.000 0.000 0.271 60 L C -0.205 176.724 176.870 0.098 0.000 0.993 60 L CA -0.105 54.791 54.840 0.094 0.000 0.819 60 L CB 2.246 44.331 42.059 0.045 0.000 1.294 60 L HN 0.651 nan 8.230 nan 0.000 0.414 61 E N 2.846 123.127 120.200 0.134 0.000 2.175 61 E HA 0.560 4.910 4.350 -0.000 0.000 0.278 61 E C -1.339 175.333 176.600 0.120 0.000 0.969 61 E CA -0.638 55.831 56.400 0.114 0.000 0.796 61 E CB 2.147 31.919 29.700 0.119 0.000 1.104 61 E HN 0.302 nan 8.360 nan 0.000 0.395 62 V N 2.288 122.238 119.914 0.059 0.000 2.444 62 V HA 0.509 4.629 4.120 -0.000 0.000 0.294 62 V C 0.271 176.293 176.094 -0.119 0.000 1.022 62 V CA -0.806 61.498 62.300 0.006 0.000 0.850 62 V CB 1.829 33.687 31.823 0.057 0.000 0.992 62 V HN 0.766 nan 8.190 nan 0.000 0.426 63 G N 4.286 112.751 108.800 -0.558 0.000 2.372 63 G HA2 0.738 4.698 3.960 -0.000 0.000 0.323 63 G HA3 0.738 4.698 3.960 -0.000 0.000 0.323 63 G C -1.034 173.707 174.900 -0.265 0.000 1.152 63 G CA -0.402 44.225 45.100 -0.788 0.000 0.906 63 G HN 0.698 nan 8.290 nan 0.000 0.460 64 F N 0.575 120.490 119.950 -0.059 0.000 2.565 64 F HA 0.708 5.235 4.527 -0.000 0.000 0.313 64 F C -0.037 175.875 175.800 0.186 0.000 1.091 64 F CA -1.752 56.307 58.000 0.099 0.000 0.915 64 F CB 1.734 40.758 39.000 0.041 0.000 1.208 64 F HN 0.489 nan 8.300 nan 0.000 0.453 65 R N 3.768 124.419 120.500 0.251 0.000 2.442 65 R HA 0.405 4.744 4.340 -0.000 0.000 0.291 65 R C -0.962 175.314 176.300 -0.040 0.000 1.069 65 R CA -0.439 55.523 56.100 -0.230 0.000 1.022 65 R CB 0.501 30.631 30.300 -0.282 0.000 0.976 65 R HN 0.928 nan 8.270 nan 0.000 0.443 66 L N 5.562 126.675 121.223 -0.183 0.000 2.360 66 L HA 0.099 4.439 4.340 -0.000 0.000 0.276 66 L C 0.812 177.656 176.870 -0.043 0.000 1.121 66 L CA -0.048 54.772 54.840 -0.033 0.000 0.845 66 L CB 0.774 42.785 42.059 -0.079 0.000 1.143 66 L HN 0.708 nan 8.230 nan 0.000 0.452 67 E N 3.063 123.295 120.200 0.053 0.000 2.383 67 E HA 0.061 4.411 4.350 -0.000 0.000 0.264 67 E C -0.360 176.231 176.600 -0.015 0.000 1.050 67 E CA -0.472 55.926 56.400 -0.004 0.000 0.896 67 E CB 1.076 30.830 29.700 0.091 0.000 0.982 67 E HN 0.596 nan 8.360 nan 0.000 0.424 68 E N 0.893 121.068 120.200 -0.041 0.000 2.452 68 E HA 0.029 4.379 4.350 -0.000 0.000 0.197 68 E C 0.309 176.901 176.600 -0.013 0.000 1.022 68 E CA 0.564 56.945 56.400 -0.031 0.000 0.890 68 E CB 0.736 30.409 29.700 -0.045 0.000 0.918 68 E HN 0.753 nan 8.360 nan 0.000 0.496 69 T N 0.000 114.551 114.554 -0.004 0.000 0.000 69 T HA 0.000 4.350 4.350 -0.000 0.000 0.000 69 T CA 0.000 62.103 62.100 0.006 0.000 0.000 69 T CB 0.000 68.869 68.868 0.001 0.000 0.000 69 T HN 0.000 nan 8.240 nan 0.000 0.000