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 1p3h_1_C DATA FIRST_RESID 2 DATA SEQUENCE KVNIKPLEDK ILVQANEAET TTASGLVIPD TAKEKPQEGT VVAVGPGRWD DATA SEQUENCE EDGEKRIPLD VAEGDTVIYS KYGGTEIKYN GEEYLILSAR DVLAVVSK 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.615 176.600 0.024 0.000 0.988 2 K CA 0.000 56.343 56.287 0.092 0.000 0.838 2 K CB 0.000 32.536 32.500 0.060 0.000 1.064 3 V N 0.412 120.314 119.914 -0.019 0.000 2.673 3 V HA 0.268 4.387 4.120 -0.000 0.000 0.303 3 V C -0.142 175.823 176.094 -0.215 0.000 1.046 3 V CA 0.264 62.480 62.300 -0.140 0.000 1.126 3 V CB 0.388 32.078 31.823 -0.220 0.000 0.934 3 V HN 0.747 nan 8.190 nan 0.000 0.487 4 N N 3.906 122.507 118.700 -0.165 0.000 2.314 4 N HA 0.584 5.324 4.740 -0.000 0.000 0.294 4 N C -0.947 174.458 175.510 -0.174 0.000 1.029 4 N CA -0.897 52.052 53.050 -0.168 0.000 0.845 4 N CB 1.844 40.272 38.487 -0.099 0.000 1.321 4 N HN 0.734 nan 8.380 nan 0.000 0.481 5 I N 1.459 121.904 120.570 -0.209 0.000 2.371 5 I HA 0.166 4.336 4.170 -0.000 0.000 0.290 5 I C 0.298 176.338 176.117 -0.128 0.000 1.028 5 I CA -0.453 60.738 61.300 -0.182 0.000 1.345 5 I CB 0.995 38.856 38.000 -0.232 0.000 1.407 5 I HN 0.573 nan 8.210 nan 0.000 0.501 6 K N 8.583 128.925 120.400 -0.098 0.000 2.464 6 K HA 0.448 4.768 4.320 -0.000 0.000 0.252 6 K C -2.481 174.081 176.600 -0.063 0.000 1.000 6 K CA -1.618 54.625 56.287 -0.074 0.000 0.951 6 K CB 1.086 33.550 32.500 -0.059 0.000 1.183 6 K HN 0.235 nan 8.250 nan 0.000 0.445 7 P HA 0.027 nan 4.420 nan 0.000 0.269 7 P C -0.751 176.524 177.300 -0.042 0.000 1.209 7 P CA -0.076 62.992 63.100 -0.053 0.000 0.776 7 P CB 0.623 32.291 31.700 -0.054 0.000 0.876 8 L N 1.697 122.902 121.223 -0.031 0.000 2.358 8 L HA 0.296 4.636 4.340 -0.000 0.000 0.268 8 L C 1.151 178.010 176.870 -0.018 0.000 1.032 8 L CA -0.760 54.069 54.840 -0.018 0.000 0.805 8 L CB 0.598 42.656 42.059 -0.001 0.000 1.253 8 L HN 0.417 nan 8.230 nan 0.000 0.452 9 E N 1.040 121.233 120.200 -0.011 0.000 3.374 9 E HA -0.314 4.036 4.350 -0.000 0.000 0.375 9 E C 0.049 176.623 176.600 -0.043 0.000 1.535 9 E CA 2.110 58.499 56.400 -0.018 0.000 1.664 9 E CB -0.599 29.112 29.700 0.018 0.000 1.707 9 E HN 0.949 nan 8.360 nan 0.000 0.469 10 D N 1.169 121.552 120.400 -0.028 0.000 2.738 10 D HA 0.194 4.834 4.640 -0.000 0.000 0.246 10 D C -0.488 175.796 176.300 -0.027 0.000 1.270 10 D CA -0.048 53.932 54.000 -0.033 0.000 0.833 10 D CB -0.236 40.551 40.800 -0.022 0.000 1.040 10 D HN 0.157 nan 8.370 nan 0.000 0.487 11 K N 0.547 120.928 120.400 -0.031 0.000 2.118 11 K HA 0.675 4.995 4.320 -0.000 0.000 0.254 11 K C 0.178 176.752 176.600 -0.044 0.000 0.961 11 K CA -0.951 55.315 56.287 -0.034 0.000 0.876 11 K CB 2.286 34.767 32.500 -0.033 0.000 1.077 11 K HN 0.217 nan 8.250 nan 0.000 0.440 12 I N -1.230 119.309 120.570 -0.052 0.000 2.828 12 I HA 0.473 4.643 4.170 -0.000 0.000 0.302 12 I C -1.385 174.690 176.117 -0.069 0.000 1.101 12 I CA -1.459 59.806 61.300 -0.058 0.000 1.031 12 I CB 1.555 39.521 38.000 -0.057 0.000 1.231 12 I HN 0.334 nan 8.210 nan 0.000 0.427 13 L N 5.351 126.539 121.223 -0.058 0.000 2.264 13 L HA 0.668 5.008 4.340 -0.000 0.000 0.289 13 L C -0.878 175.982 176.870 -0.017 0.000 1.044 13 L CA -0.217 54.598 54.840 -0.042 0.000 0.807 13 L CB 1.427 43.451 42.059 -0.058 0.000 1.192 13 L HN 0.548 nan 8.230 nan 0.000 0.425 14 V N 4.912 124.808 119.914 -0.030 0.000 2.680 14 V HA 0.436 4.556 4.120 -0.000 0.000 0.309 14 V C -0.394 175.728 176.094 0.047 0.000 1.052 14 V CA -0.683 61.579 62.300 -0.063 0.000 0.908 14 V CB 1.827 33.441 31.823 -0.348 0.000 1.001 14 V HN 0.787 nan 8.190 nan 0.000 0.431 15 Q N 2.795 122.621 119.800 0.044 0.000 2.340 15 Q HA 0.645 4.985 4.340 -0.000 0.000 0.259 15 Q C -0.174 175.791 176.000 -0.057 0.000 0.964 15 Q CA -0.633 55.118 55.803 -0.088 0.000 0.900 15 Q CB 1.474 30.156 28.738 -0.094 0.000 1.228 15 Q HN 0.935 nan 8.270 nan 0.000 0.449 16 A N 4.571 127.348 122.820 -0.072 0.000 2.451 16 A HA 0.143 4.463 4.320 -0.000 0.000 0.266 16 A C -0.019 177.554 177.584 -0.018 0.000 1.119 16 A CA -0.216 51.840 52.037 0.031 0.000 0.786 16 A CB 0.079 19.102 19.000 0.037 0.000 1.061 16 A HN 0.905 nan 8.150 nan 0.000 0.503 17 N N 1.464 120.176 118.700 0.020 0.000 2.282 17 N HA 0.034 4.773 4.740 -0.000 0.000 0.240 17 N C -0.050 175.458 175.510 -0.003 0.000 1.182 17 N CA -0.124 52.923 53.050 -0.005 0.000 0.874 17 N CB 0.747 39.234 38.487 0.002 0.000 1.126 17 N HN 0.895 nan 8.380 nan 0.000 0.516 18 E N 0.847 121.048 120.200 0.001 0.000 2.345 18 E HA 0.498 4.848 4.350 -0.000 0.000 0.259 18 E C -0.742 175.852 176.600 -0.010 0.000 1.117 18 E CA -0.642 55.753 56.400 -0.008 0.000 0.913 18 E CB 1.553 31.245 29.700 -0.013 0.000 1.057 18 E HN -0.028 nan 8.360 nan 0.000 0.432 19 A N 2.005 124.819 122.820 -0.011 0.000 2.330 19 A HA 0.322 4.642 4.320 -0.000 0.000 0.313 19 A C -0.266 177.313 177.584 -0.008 0.000 1.124 19 A CA -0.844 51.187 52.037 -0.010 0.000 0.774 19 A CB 0.300 19.294 19.000 -0.010 0.000 1.198 19 A HN 0.690 nan 8.150 nan 0.000 0.465 20 E N 1.598 121.794 120.200 -0.006 0.000 2.653 20 E HA 0.160 4.510 4.350 -0.000 0.000 0.264 20 E C 0.199 176.796 176.600 -0.005 0.000 0.949 20 E CA 0.614 57.012 56.400 -0.004 0.000 0.953 20 E CB -0.016 29.683 29.700 -0.003 0.000 0.925 20 E HN 0.573 nan 8.360 nan 0.000 0.475 21 T N 0.652 115.203 114.554 -0.005 0.000 2.867 21 T HA 0.376 4.726 4.350 -0.000 0.000 0.282 21 T C 0.078 174.775 174.700 -0.004 0.000 1.000 21 T CA -0.459 61.638 62.100 -0.005 0.000 1.042 21 T CB 1.642 70.506 68.868 -0.007 0.000 0.973 21 T HN 0.610 nan 8.240 nan 0.000 0.465 22 T N 0.693 115.245 114.554 -0.004 0.000 2.943 22 T HA 0.658 5.008 4.350 -0.000 0.000 0.284 22 T C 0.517 175.215 174.700 -0.003 0.000 1.015 22 T CA -0.462 61.636 62.100 -0.003 0.000 1.042 22 T CB 1.060 69.926 68.868 -0.003 0.000 1.055 22 T HN 0.999 nan 8.240 nan 0.000 0.500 23 T N -0.797 113.756 114.554 -0.002 0.000 2.881 23 T HA 0.596 4.946 4.350 -0.000 0.000 0.278 23 T C 1.664 176.363 174.700 -0.002 0.000 0.982 23 T CA -0.460 61.639 62.100 -0.002 0.000 0.989 23 T CB 0.711 69.578 68.868 -0.002 0.000 1.058 23 T HN 0.935 nan 8.240 nan 0.000 0.529 24 A N 0.653 123.471 122.820 -0.002 0.000 2.259 24 A HA 0.081 4.401 4.320 -0.000 0.000 0.212 24 A C 2.060 179.643 177.584 -0.002 0.000 1.178 24 A CA 1.039 53.074 52.037 -0.002 0.000 0.734 24 A CB -1.040 17.958 19.000 -0.002 0.000 0.774 24 A HN 0.761 nan 8.150 nan 0.000 0.481 25 S N -2.183 113.516 115.700 -0.001 0.000 2.539 25 S HA 0.405 4.875 4.470 -0.000 0.000 0.221 25 S C 1.427 176.027 174.600 -0.001 0.000 0.987 25 S CA 0.616 58.816 58.200 -0.001 0.000 0.929 25 S CB 0.470 63.669 63.200 -0.001 0.000 0.832 25 S HN 1.491 nan 8.310 nan 0.000 0.492 26 G N 1.514 110.313 108.800 -0.001 0.000 2.217 26 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.246 26 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.246 26 G C 0.133 175.032 174.900 -0.001 0.000 0.990 26 G CA -0.082 45.017 45.100 -0.001 0.000 0.627 26 G HN 0.431 nan 8.290 nan 0.000 0.522 27 L N 0.330 121.552 121.223 -0.001 0.000 2.479 27 L HA 0.517 4.857 4.340 -0.000 0.000 0.270 27 L C 0.625 177.495 176.870 -0.000 0.000 1.236 27 L CA -0.325 54.515 54.840 0.000 0.000 0.823 27 L CB 0.625 42.684 42.059 0.000 0.000 1.098 27 L HN -0.010 nan 8.230 nan 0.000 0.500 28 V N 2.348 122.262 119.914 0.001 0.000 2.577 28 V HA 0.406 4.526 4.120 -0.000 0.000 0.303 28 V C -0.389 175.706 176.094 0.002 0.000 1.042 28 V CA -0.437 61.863 62.300 0.001 0.000 0.872 28 V CB 2.130 33.954 31.823 0.001 0.000 0.998 28 V HN 0.386 nan 8.190 nan 0.000 0.423 29 I N 6.332 126.903 120.570 0.002 0.000 2.382 29 I HA 0.478 4.648 4.170 -0.000 0.000 0.286 29 I C -1.810 174.309 176.117 0.005 0.000 1.002 29 I CA -1.926 59.376 61.300 0.003 0.000 1.135 29 I CB 1.362 39.364 38.000 0.002 0.000 1.288 29 I HN 0.503 nan 8.210 nan 0.000 0.448 30 P HA 0.299 nan 4.420 nan 0.000 0.278 30 P C -0.910 176.398 177.300 0.013 0.000 1.258 30 P CA -0.258 62.848 63.100 0.011 0.000 0.811 30 P CB 1.637 33.345 31.700 0.013 0.000 1.063 31 D N -0.039 120.371 120.400 0.017 0.000 2.479 31 D HA 0.159 4.799 4.640 -0.000 0.000 0.247 31 D C 0.596 176.915 176.300 0.032 0.000 1.119 31 D CA -0.369 53.643 54.000 0.021 0.000 0.922 31 D CB 0.244 41.054 40.800 0.017 0.000 1.014 31 D HN 0.098 nan 8.370 nan 0.000 0.510 32 T N 1.195 115.768 114.554 0.032 0.000 2.896 32 T HA 0.000 4.350 4.350 -0.000 0.000 0.263 32 T C 1.966 176.698 174.700 0.053 0.000 1.050 32 T CA 1.031 63.154 62.100 0.039 0.000 1.140 32 T CB -0.013 68.874 68.868 0.032 0.000 0.877 32 T HN 0.470 nan 8.240 nan 0.000 0.457 33 A N 1.705 124.557 122.820 0.053 0.000 2.076 33 A HA -0.103 4.217 4.320 -0.000 0.000 0.220 33 A C 1.038 178.692 177.584 0.116 0.000 1.160 33 A CA 1.193 53.275 52.037 0.075 0.000 0.653 33 A CB -0.559 18.472 19.000 0.051 0.000 0.801 33 A HN 0.619 nan 8.150 nan 0.000 0.455 34 K N -1.459 118.999 120.400 0.097 0.000 3.150 34 K HA -0.215 4.105 4.320 -0.000 0.000 0.267 34 K C -0.211 176.475 176.600 0.143 0.000 1.028 34 K CA 1.082 57.444 56.287 0.126 0.000 0.753 34 K CB -1.737 30.856 32.500 0.155 0.000 1.288 34 K HN 0.801 nan 8.250 nan 0.000 0.473 35 E N -0.077 120.163 120.200 0.067 0.000 2.490 35 E HA 0.145 4.495 4.350 -0.000 0.000 0.209 35 E C -0.032 176.566 176.600 -0.004 0.000 0.971 35 E CA -0.055 56.353 56.400 0.014 0.000 0.988 35 E CB 0.414 30.097 29.700 -0.028 0.000 1.029 35 E HN 0.209 nan 8.360 nan 0.000 0.496 36 K N 2.751 123.151 120.400 -0.001 0.000 2.172 36 K HA 0.251 4.571 4.320 -0.000 0.000 0.276 36 K C -2.298 174.272 176.600 -0.050 0.000 1.013 36 K CA -2.199 54.072 56.287 -0.026 0.000 0.913 36 K CB 0.858 33.342 32.500 -0.027 0.000 1.055 36 K HN 0.023 nan 8.250 nan 0.000 0.461 37 P HA 0.064 nan 4.420 nan 0.000 0.274 37 P C -0.904 176.243 177.300 -0.254 0.000 1.237 37 P CA -0.228 62.779 63.100 -0.156 0.000 0.793 37 P CB 1.146 32.775 31.700 -0.118 0.000 0.977 38 Q N -0.022 119.460 119.800 -0.530 0.000 2.668 38 Q HA 0.422 4.762 4.340 -0.000 0.000 0.298 38 Q C -0.834 174.789 176.000 -0.628 0.000 1.071 38 Q CA -0.750 54.727 55.803 -0.544 0.000 0.789 38 Q CB 2.256 30.686 28.738 -0.513 0.000 1.497 38 Q HN 0.504 nan 8.270 nan 0.000 0.460 39 E N -0.466 119.558 120.200 -0.294 0.000 2.210 39 E HA 0.663 5.013 4.350 -0.000 0.000 0.266 39 E C -1.112 175.552 176.600 0.107 0.000 0.883 39 E CA -0.429 55.920 56.400 -0.085 0.000 0.761 39 E CB 1.669 31.344 29.700 -0.042 0.000 1.156 39 E HN 0.740 nan 8.360 nan 0.000 0.412 40 G N 1.452 110.418 108.800 0.278 0.000 2.682 40 G HA2 0.432 4.392 3.960 -0.000 0.000 0.303 40 G HA3 0.432 4.392 3.960 -0.000 0.000 0.303 40 G C -1.252 173.739 174.900 0.152 0.000 1.341 40 G CA -0.464 44.791 45.100 0.258 0.000 0.784 40 G HN 0.376 nan 8.290 nan 0.000 0.497 41 T N 0.581 115.187 114.554 0.088 0.000 2.812 41 T HA 0.493 4.843 4.350 -0.000 0.000 0.282 41 T C -0.041 174.683 174.700 0.040 0.000 0.990 41 T CA -0.297 61.837 62.100 0.058 0.000 0.960 41 T CB 1.684 70.579 68.868 0.046 0.000 0.948 41 T HN 0.475 nan 8.240 nan 0.000 0.438 42 V N 4.282 124.213 119.914 0.028 0.000 2.529 42 V HA 0.054 4.174 4.120 -0.000 0.000 0.292 42 V C 1.122 177.232 176.094 0.026 0.000 1.028 42 V CA 0.223 62.529 62.300 0.010 0.000 1.074 42 V CB 0.665 32.490 31.823 0.003 0.000 0.958 42 V HN 0.862 nan 8.190 nan 0.000 0.481 43 V N 3.427 123.361 119.914 0.034 0.000 3.212 43 V HA 0.496 4.616 4.120 -0.000 0.000 0.244 43 V C 0.727 176.824 176.094 0.004 0.000 1.151 43 V CA 1.043 63.371 62.300 0.046 0.000 1.119 43 V CB 0.393 32.281 31.823 0.108 0.000 0.838 43 V HN 0.939 nan 8.190 nan 0.000 0.470 44 A N 0.333 123.143 122.820 -0.016 0.000 2.574 44 A HA 0.759 5.079 4.320 -0.000 0.000 0.297 44 A C -1.160 176.401 177.584 -0.039 0.000 1.062 44 A CA -0.217 51.799 52.037 -0.035 0.000 0.686 44 A CB 2.103 21.070 19.000 -0.056 0.000 1.285 44 A HN 0.672 nan 8.150 nan 0.000 0.403 45 V N -0.337 119.553 119.914 -0.040 0.000 2.823 45 V HA 0.977 5.096 4.120 -0.000 0.000 0.312 45 V C 0.447 176.511 176.094 -0.050 0.000 1.072 45 V CA -0.044 62.230 62.300 -0.043 0.000 0.937 45 V CB 1.307 33.108 31.823 -0.038 0.000 1.013 45 V HN 1.691 nan 8.190 nan 0.000 0.430 46 G N 2.226 110.995 108.800 -0.052 0.000 2.599 46 G HA2 0.528 4.488 3.960 -0.000 0.000 0.264 46 G HA3 0.528 4.488 3.960 -0.000 0.000 0.264 46 G C -1.065 173.790 174.900 -0.075 0.000 1.200 46 G CA -0.782 44.283 45.100 -0.059 0.000 0.896 46 G HN 0.716 nan 8.290 nan 0.000 0.536 47 P HA 0.073 nan 4.420 nan 0.000 0.220 47 P C 0.901 178.101 177.300 -0.167 0.000 1.148 47 P CA 1.547 64.565 63.100 -0.136 0.000 0.803 47 P CB 0.155 31.754 31.700 -0.168 0.000 0.782 48 G N -0.442 108.267 108.800 -0.151 0.000 2.440 48 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.684 48 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.684 48 G C -1.314 173.478 174.900 -0.181 0.000 1.309 48 G CA -0.807 44.206 45.100 -0.144 0.000 0.931 48 G HN 0.411 nan 8.290 nan 0.000 0.612 49 R N -0.690 119.741 120.500 -0.115 0.000 2.490 49 R HA 0.473 4.813 4.340 -0.000 0.000 0.278 49 R C -0.022 176.225 176.300 -0.090 0.000 1.069 49 R CA -0.615 55.448 56.100 -0.062 0.000 1.080 49 R CB 0.450 30.758 30.300 0.013 0.000 1.030 49 R HN 0.535 nan 8.270 nan 0.000 0.491 50 W N 3.413 124.711 121.300 -0.004 0.000 2.181 50 W HA -0.007 4.653 4.660 -0.000 0.000 0.335 50 W C 0.484 177.002 176.519 -0.002 0.000 1.310 50 W CA -0.093 57.250 57.345 -0.004 0.000 1.226 50 W CB 0.355 29.812 29.460 -0.004 0.000 1.155 50 W HN 0.639 nan 8.180 nan 0.000 0.565 51 D N 1.000 121.554 120.400 0.257 0.000 2.398 51 D HA -0.024 4.616 4.640 -0.000 0.000 0.247 51 D C 1.056 177.443 176.300 0.146 0.000 1.227 51 D CA -0.206 53.884 54.000 0.151 0.000 0.980 51 D CB 0.448 41.313 40.800 0.109 0.000 1.106 51 D HN 0.347 nan 8.370 nan 0.000 0.493 52 E N -0.011 120.243 120.200 0.089 0.000 2.049 52 E HA -0.188 4.162 4.350 -0.000 0.000 0.198 52 E C 1.358 177.992 176.600 0.057 0.000 1.007 52 E CA 1.378 57.816 56.400 0.063 0.000 0.809 52 E CB -0.264 29.462 29.700 0.042 0.000 0.749 52 E HN 0.546 nan 8.360 nan 0.000 0.450 53 D N -0.625 119.812 120.400 0.062 0.000 2.310 53 D HA -0.050 4.590 4.640 -0.000 0.000 0.212 53 D C 1.019 177.348 176.300 0.048 0.000 0.965 53 D CA 1.132 55.160 54.000 0.047 0.000 0.879 53 D CB 0.080 40.910 40.800 0.049 0.000 0.921 53 D HN 0.346 nan 8.370 nan 0.000 0.510 54 G N 1.980 110.847 108.800 0.111 0.000 2.212 54 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.255 54 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.255 54 G C 0.759 175.753 174.900 0.156 0.000 1.062 54 G CA 0.726 45.872 45.100 0.076 0.000 0.815 54 G HN 0.457 nan 8.290 nan 0.000 0.497 55 E N -1.330 119.064 120.200 0.323 0.000 2.414 55 E HA 0.263 4.613 4.350 -0.000 0.000 0.208 55 E C 0.691 177.519 176.600 0.380 0.000 0.820 55 E CA 0.475 57.068 56.400 0.322 0.000 1.143 55 E CB 0.516 30.306 29.700 0.149 0.000 1.150 55 E HN 0.295 nan 8.360 nan 0.000 0.540 56 K N 0.720 121.273 120.400 0.255 0.000 2.435 56 K HA 0.447 4.767 4.320 -0.000 0.000 0.251 56 K C -0.695 175.831 176.600 -0.123 0.000 0.954 56 K CA -0.711 55.591 56.287 0.026 0.000 0.820 56 K CB 1.918 34.427 32.500 0.015 0.000 1.292 56 K HN -0.093 nan 8.250 nan 0.000 0.436 57 R N 1.650 121.947 120.500 -0.338 0.000 2.536 57 R HA 0.467 4.807 4.340 -0.000 0.000 0.279 57 R C -0.087 176.102 176.300 -0.185 0.000 1.001 57 R CA -0.653 55.214 56.100 -0.388 0.000 1.027 57 R CB 0.361 30.338 30.300 -0.538 0.000 1.096 57 R HN 0.580 nan 8.270 nan 0.000 0.502 58 I N 3.651 124.143 120.570 -0.130 0.000 2.301 58 I HA 0.177 4.346 4.170 -0.000 0.000 0.292 58 I C -1.838 174.230 176.117 -0.083 0.000 1.046 58 I CA -1.989 59.266 61.300 -0.075 0.000 1.282 58 I CB 0.754 38.730 38.000 -0.040 0.000 1.409 58 I HN 0.136 nan 8.210 nan 0.000 0.484 59 P HA 0.065 nan 4.420 nan 0.000 0.267 59 P C -0.407 176.863 177.300 -0.049 0.000 1.201 59 P CA 0.031 63.091 63.100 -0.066 0.000 0.775 59 P CB 0.542 32.211 31.700 -0.052 0.000 0.854 60 L N 1.895 123.091 121.223 -0.046 0.000 2.439 60 L HA 0.243 4.583 4.340 -0.000 0.000 0.259 60 L C 1.060 177.917 176.870 -0.022 0.000 1.129 60 L CA -0.171 54.650 54.840 -0.032 0.000 0.803 60 L CB 0.423 42.462 42.059 -0.033 0.000 1.161 60 L HN 0.314 nan 8.230 nan 0.000 0.462 61 D N 0.823 121.215 120.400 -0.012 0.000 2.427 61 D HA 0.160 4.800 4.640 -0.000 0.000 0.224 61 D C -0.383 175.916 176.300 -0.002 0.000 1.157 61 D CA 0.352 54.349 54.000 -0.006 0.000 0.828 61 D CB 0.580 41.380 40.800 -0.001 0.000 0.974 61 D HN 0.224 nan 8.370 nan 0.000 0.498 62 V N -2.556 117.355 119.914 -0.006 0.000 2.962 62 V HA 0.960 5.080 4.120 -0.000 0.000 0.313 62 V C -0.575 175.514 176.094 -0.008 0.000 1.099 62 V CA -1.193 61.105 62.300 -0.002 0.000 0.971 62 V CB 2.022 33.846 31.823 0.001 0.000 1.028 62 V HN -0.020 nan 8.190 nan 0.000 0.430 63 A N 1.494 124.312 122.820 -0.003 0.000 2.515 63 A HA 0.765 5.085 4.320 -0.000 0.000 0.296 63 A C -0.352 177.232 177.584 -0.001 0.000 1.094 63 A CA -0.684 51.350 52.037 -0.006 0.000 0.718 63 A CB 1.520 20.517 19.000 -0.005 0.000 1.307 63 A HN 1.185 nan 8.150 nan 0.000 0.408 64 E N 0.042 120.241 120.200 -0.003 0.000 2.502 64 E HA 0.329 4.679 4.350 -0.000 0.000 0.261 64 E C 1.217 177.823 176.600 0.010 0.000 0.974 64 E CA 1.480 57.882 56.400 0.004 0.000 0.936 64 E CB 0.107 29.808 29.700 0.001 0.000 0.926 64 E HN 1.868 nan 8.360 nan 0.000 0.459 65 G N 3.846 112.656 108.800 0.018 0.000 2.234 65 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.235 65 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.235 65 G C -0.221 174.692 174.900 0.021 0.000 0.997 65 G CA 0.099 45.211 45.100 0.020 0.000 0.623 65 G HN 0.663 nan 8.290 nan 0.000 0.514 66 D N 1.509 121.922 120.400 0.020 0.000 2.414 66 D HA 0.480 5.120 4.640 -0.000 0.000 0.242 66 D C 0.431 176.752 176.300 0.036 0.000 1.129 66 D CA 0.761 54.775 54.000 0.024 0.000 0.885 66 D CB 1.027 41.840 40.800 0.022 0.000 1.198 66 D HN 0.087 nan 8.370 nan 0.000 0.437 67 T N 1.389 115.967 114.554 0.040 0.000 2.767 67 T HA 0.485 4.834 4.350 -0.000 0.000 0.288 67 T C 0.082 174.823 174.700 0.068 0.000 0.963 67 T CA -0.639 61.494 62.100 0.054 0.000 1.019 67 T CB 0.780 69.672 68.868 0.040 0.000 0.923 67 T HN 0.212 nan 8.240 nan 0.000 0.468 68 V N 1.714 121.695 119.914 0.112 0.000 3.074 68 V HA 0.744 4.864 4.120 -0.000 0.000 0.314 68 V C -0.711 175.489 176.094 0.176 0.000 1.117 68 V CA -1.261 61.121 62.300 0.138 0.000 1.014 68 V CB 1.848 33.765 31.823 0.155 0.000 1.057 68 V HN 0.786 nan 8.190 nan 0.000 0.438 69 I N 3.075 123.718 120.570 0.120 0.000 2.378 69 I HA 0.683 4.853 4.170 -0.000 0.000 0.291 69 I C -0.740 175.427 176.117 0.083 0.000 0.992 69 I CA -0.500 60.806 61.300 0.009 0.000 1.154 69 I CB 1.553 39.540 38.000 -0.023 0.000 1.315 69 I HN 0.935 nan 8.210 nan 0.000 0.448 70 Y N 3.027 123.338 120.300 0.018 0.000 2.677 70 Y HA 0.671 5.221 4.550 -0.000 0.000 0.334 70 Y C -0.620 175.299 175.900 0.032 0.000 1.154 70 Y CA -1.424 56.691 58.100 0.024 0.000 1.070 70 Y CB 1.237 39.712 38.460 0.026 0.000 1.294 70 Y HN 0.357 nan 8.280 nan 0.000 0.475 71 S N 0.550 116.391 115.700 0.235 0.000 2.462 71 S HA 0.349 4.819 4.470 -0.000 0.000 0.294 71 S C 0.213 174.990 174.600 0.296 0.000 1.144 71 S CA -0.764 57.539 58.200 0.171 0.000 1.088 71 S CB 0.933 64.222 63.200 0.148 0.000 1.009 71 S HN 0.782 nan 8.310 nan 0.000 0.484 72 K N 2.787 123.333 120.400 0.243 0.000 2.296 72 K HA -0.024 4.295 4.320 -0.000 0.000 0.200 72 K C 0.000 176.719 176.600 0.198 0.000 1.048 72 K CA 0.287 56.721 56.287 0.246 0.000 0.966 72 K CB -0.112 32.502 32.500 0.189 0.000 0.754 72 K HN 0.711 nan 8.250 nan 0.000 0.466 73 Y N 1.530 121.874 120.300 0.073 0.000 2.811 73 Y HA -0.045 4.504 4.550 -0.000 0.000 0.334 73 Y C 1.410 177.339 175.900 0.048 0.000 1.247 73 Y CA 1.302 59.432 58.100 0.050 0.000 1.526 73 Y CB 0.247 38.730 38.460 0.038 0.000 1.284 73 Y HN 0.456 nan 8.280 nan 0.000 0.586 74 G N 2.983 111.497 108.800 -0.476 0.000 2.284 74 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.261 74 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.261 74 G C 0.684 175.505 174.900 -0.131 0.000 0.997 74 G CA 0.292 45.194 45.100 -0.330 0.000 0.621 74 G HN 1.267 nan 8.290 nan 0.000 0.534 75 G N -0.753 108.015 108.800 -0.052 0.000 2.634 75 G HA2 0.525 4.485 3.960 -0.000 0.000 0.255 75 G HA3 0.525 4.485 3.960 -0.000 0.000 0.255 75 G C -0.176 174.711 174.900 -0.022 0.000 1.205 75 G CA 0.865 45.955 45.100 -0.017 0.000 0.884 75 G HN 0.735 nan 8.290 nan 0.000 0.549 76 T N 0.760 115.306 114.554 -0.013 0.000 2.840 76 T HA 0.333 4.683 4.350 -0.000 0.000 0.287 76 T C -0.250 174.460 174.700 0.017 0.000 0.991 76 T CA -0.362 61.734 62.100 -0.005 0.000 0.964 76 T CB 1.776 70.634 68.868 -0.016 0.000 0.954 76 T HN 0.555 nan 8.240 nan 0.000 0.438 77 E N 2.561 122.780 120.200 0.031 0.000 2.373 77 E HA 0.346 4.696 4.350 -0.000 0.000 0.267 77 E C -0.518 176.121 176.600 0.065 0.000 1.032 77 E CA -0.191 56.242 56.400 0.055 0.000 0.889 77 E CB 0.447 30.179 29.700 0.052 0.000 0.984 77 E HN 0.334 nan 8.360 nan 0.000 0.425 78 I N 3.594 124.230 120.570 0.110 0.000 2.586 78 I HA 0.219 4.389 4.170 -0.000 0.000 0.288 78 I C -0.641 175.614 176.117 0.231 0.000 1.147 78 I CA -0.575 60.800 61.300 0.126 0.000 1.047 78 I CB 1.663 39.710 38.000 0.078 0.000 1.244 78 I HN 0.467 nan 8.210 nan 0.000 0.429 79 K N 5.637 126.156 120.400 0.198 0.000 2.156 79 K HA 0.644 4.964 4.320 -0.000 0.000 0.254 79 K C -1.488 175.311 176.600 0.332 0.000 0.950 79 K CA -0.808 55.628 56.287 0.247 0.000 0.849 79 K CB 2.680 35.264 32.500 0.139 0.000 1.100 79 K HN 0.523 nan 8.250 nan 0.000 0.434 80 Y N 1.863 122.284 120.300 0.203 0.000 2.333 80 Y HA 0.068 4.617 4.550 -0.000 0.000 0.319 80 Y C -1.300 174.695 175.900 0.159 0.000 1.200 80 Y CA -0.814 57.369 58.100 0.138 0.000 1.084 80 Y CB 1.151 39.655 38.460 0.074 0.000 1.268 80 Y HN 0.748 nan 8.280 nan 0.000 0.422 81 N N 3.841 122.342 118.700 -0.332 0.000 2.641 81 N HA -0.168 4.572 4.740 -0.000 0.000 0.267 81 N C 0.698 176.169 175.510 -0.065 0.000 1.087 81 N CA 1.474 54.364 53.050 -0.266 0.000 0.731 81 N CB -1.135 37.155 38.487 -0.328 0.000 0.886 81 N HN 1.384 nan 8.380 nan 0.000 0.547 82 G N -0.522 108.257 108.800 -0.035 0.000 2.473 82 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.307 82 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.307 82 G C -0.015 174.879 174.900 -0.009 0.000 0.937 82 G CA 1.256 46.349 45.100 -0.012 0.000 0.947 82 G HN 0.756 nan 8.290 nan 0.000 0.513 83 E N -0.456 119.759 120.200 0.025 0.000 2.234 83 E HA 0.492 4.842 4.350 -0.000 0.000 0.266 83 E C -0.321 176.192 176.600 -0.145 0.000 0.877 83 E CA -0.815 55.535 56.400 -0.084 0.000 0.758 83 E CB 0.925 30.596 29.700 -0.048 0.000 1.170 83 E HN 0.267 nan 8.360 nan 0.000 0.415 84 E N 3.486 123.529 120.200 -0.263 0.000 2.229 84 E HA 0.240 4.590 4.350 -0.000 0.000 0.283 84 E C -1.084 175.305 176.600 -0.353 0.000 1.030 84 E CA -0.307 55.991 56.400 -0.169 0.000 0.836 84 E CB 0.537 30.189 29.700 -0.079 0.000 1.068 84 E HN 0.474 nan 8.360 nan 0.000 0.401 85 Y N 2.339 122.659 120.300 0.034 0.000 2.576 85 Y HA 0.507 5.057 4.550 -0.000 0.000 0.346 85 Y C -0.538 175.354 175.900 -0.013 0.000 1.018 85 Y CA -1.006 57.098 58.100 0.007 0.000 1.050 85 Y CB 1.656 40.118 38.460 0.004 0.000 1.280 85 Y HN 0.406 nan 8.280 nan 0.000 0.474 86 L N 2.757 124.049 121.223 0.115 0.000 2.410 86 L HA 0.643 4.983 4.340 -0.000 0.000 0.270 86 L C -1.575 175.276 176.870 -0.033 0.000 0.983 86 L CA -0.395 54.455 54.840 0.017 0.000 0.822 86 L CB 1.477 43.509 42.059 -0.046 0.000 1.285 86 L HN 0.544 nan 8.230 nan 0.000 0.409 87 I N 6.507 127.060 120.570 -0.028 0.000 2.307 87 I HA 0.431 4.601 4.170 -0.000 0.000 0.289 87 I C -0.480 175.605 176.117 -0.054 0.000 1.021 87 I CA -0.492 60.779 61.300 -0.047 0.000 1.224 87 I CB 0.866 38.843 38.000 -0.039 0.000 1.376 87 I HN 0.525 nan 8.210 nan 0.000 0.470 88 L N 2.348 123.528 121.223 -0.071 0.000 2.341 88 L HA 0.713 5.053 4.340 -0.000 0.000 0.254 88 L C -0.317 176.530 176.870 -0.037 0.000 1.040 88 L CA -0.841 53.968 54.840 -0.051 0.000 0.837 88 L CB 1.843 43.867 42.059 -0.057 0.000 1.425 88 L HN 0.236 nan 8.230 nan 0.000 0.414 89 S N 0.129 115.820 115.700 -0.014 0.000 2.580 89 S HA 0.385 4.855 4.470 -0.000 0.000 0.274 89 S C 1.144 175.744 174.600 0.000 0.000 1.329 89 S CA -0.006 58.190 58.200 -0.006 0.000 1.036 89 S CB 1.599 64.804 63.200 0.008 0.000 0.919 89 S HN 0.835 nan 8.310 nan 0.000 0.515 90 A N 2.371 125.189 122.820 -0.003 0.000 2.125 90 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 90 A C 2.078 179.673 177.584 0.019 0.000 1.156 90 A CA 1.323 53.361 52.037 0.001 0.000 0.671 90 A CB -0.533 18.462 19.000 -0.007 0.000 0.794 90 A HN 0.883 nan 8.150 nan 0.000 0.459 91 R N -0.844 119.670 120.500 0.024 0.000 2.236 91 R HA -0.038 4.302 4.340 -0.000 0.000 0.208 91 R C 0.249 176.581 176.300 0.053 0.000 1.036 91 R CA 1.428 57.549 56.100 0.035 0.000 1.001 91 R CB -0.323 29.998 30.300 0.035 0.000 0.896 91 R HN 0.189 nan 8.270 nan 0.000 0.464 92 D N 0.809 121.247 120.400 0.063 0.000 2.348 92 D HA 0.049 4.689 4.640 -0.000 0.000 0.211 92 D C -0.000 176.376 176.300 0.126 0.000 0.998 92 D CA 0.370 54.430 54.000 0.100 0.000 0.873 92 D CB 0.416 41.283 40.800 0.112 0.000 0.925 92 D HN 0.000 nan 8.370 nan 0.000 0.524 93 V N 2.148 122.120 119.914 0.098 0.000 2.455 93 V HA 0.082 4.202 4.120 -0.000 0.000 0.273 93 V C 1.614 177.760 176.094 0.086 0.000 1.045 93 V CA -0.087 62.283 62.300 0.116 0.000 0.976 93 V CB 1.362 33.230 31.823 0.075 0.000 0.993 93 V HN -0.002 nan 8.190 nan 0.000 0.475 94 L N 3.750 125.026 121.223 0.088 0.000 2.130 94 L HA 0.458 4.798 4.340 -0.000 0.000 0.200 94 L C 1.001 177.895 176.870 0.040 0.000 1.075 94 L CA 1.262 56.133 54.840 0.053 0.000 0.768 94 L CB -0.132 41.950 42.059 0.038 0.000 0.933 94 L HN 0.769 nan 8.230 nan 0.000 0.451 95 A N -1.004 121.843 122.820 0.045 0.000 2.610 95 A HA 0.638 4.958 4.320 -0.000 0.000 0.291 95 A C -1.403 176.205 177.584 0.041 0.000 1.086 95 A CA -0.430 51.627 52.037 0.034 0.000 0.677 95 A CB 1.405 20.418 19.000 0.021 0.000 1.278 95 A HN -0.198 nan 8.150 nan 0.000 0.414 96 V N 0.852 120.785 119.914 0.031 0.000 2.427 96 V HA 0.494 4.614 4.120 -0.000 0.000 0.286 96 V C -0.302 175.807 176.094 0.025 0.000 1.034 96 V CA -0.501 61.818 62.300 0.032 0.000 0.893 96 V CB 1.464 33.301 31.823 0.025 0.000 0.982 96 V HN 0.645 nan 8.190 nan 0.000 0.452 97 V N 4.552 124.482 119.914 0.027 0.000 2.350 97 V HA 0.525 4.645 4.120 -0.000 0.000 0.276 97 V C 0.193 176.297 176.094 0.017 0.000 1.028 97 V CA -0.280 62.031 62.300 0.018 0.000 0.860 97 V CB 1.540 33.373 31.823 0.017 0.000 0.990 97 V HN 1.003 nan 8.190 nan 0.000 0.453 98 S N 4.021 119.729 115.700 0.012 0.000 2.519 98 S HA 0.756 5.226 4.470 -0.000 0.000 0.309 98 S C -0.575 174.030 174.600 0.008 0.000 1.100 98 S CA -1.130 57.076 58.200 0.011 0.000 1.059 98 S CB 1.958 65.163 63.200 0.009 0.000 1.008 98 S HN 0.509 nan 8.310 nan 0.000 0.478 99 K N 0.000 120.405 120.400 0.007 0.000 2.780 99 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 99 K CA 0.000 56.290 56.287 0.006 0.000 0.838 99 K CB 0.000 32.503 32.500 0.006 0.000 1.064 99 K HN 0.000 nan 8.250 nan 0.000 0.543