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_H DATA FIRST_RESID 1 DATA SEQUENCE AKVNIKPLED KILVQANEAE TTTASGLVIP DTAKEKPQEG TVVAVGPGRW DATA SEQUENCE DEDGEKRIPL DVAEGDTVIY SKYGGTEIKY NGEEYLILSA RDVLAVVSK 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.654 177.584 0.116 0.000 1.274 1 A CA 0.000 52.118 52.037 0.135 0.000 0.836 1 A CB 0.000 19.042 19.000 0.070 0.000 0.831 2 K N -0.424 120.090 120.400 0.191 0.000 3.129 2 K HA -0.154 4.166 4.320 0.000 0.000 0.273 2 K C 0.097 176.714 176.600 0.029 0.000 1.123 2 K CA 0.927 57.287 56.287 0.122 0.000 0.800 2 K CB -2.389 30.150 32.500 0.065 0.000 1.238 2 K HN 1.762 nan 8.250 nan 0.000 0.492 3 V N -0.008 119.881 119.914 -0.042 0.000 2.740 3 V HA 0.325 4.445 4.120 0.000 0.000 0.303 3 V C 0.399 176.361 176.094 -0.219 0.000 1.054 3 V CA -0.336 61.862 62.300 -0.169 0.000 1.106 3 V CB 1.549 33.202 31.823 -0.283 0.000 0.957 3 V HN 0.392 nan 8.190 nan 0.000 0.486 4 N N 4.525 123.127 118.700 -0.163 0.000 2.443 4 N HA 0.375 5.115 4.740 0.000 0.000 0.269 4 N C -0.823 174.590 175.510 -0.163 0.000 0.985 4 N CA -0.639 52.320 53.050 -0.153 0.000 0.921 4 N CB 1.581 40.015 38.487 -0.088 0.000 1.195 4 N HN 0.826 nan 8.380 nan 0.000 0.492 5 I N 3.202 123.650 120.570 -0.203 0.000 2.436 5 I HA 0.083 4.253 4.170 0.000 0.000 0.289 5 I C 0.446 176.487 176.117 -0.126 0.000 1.083 5 I CA 0.012 61.204 61.300 -0.180 0.000 1.372 5 I CB 0.508 38.369 38.000 -0.232 0.000 1.408 5 I HN 0.230 nan 8.210 nan 0.000 0.516 6 K N 7.788 128.128 120.400 -0.098 0.000 2.404 6 K HA 0.406 4.726 4.320 0.000 0.000 0.257 6 K C -2.385 174.174 176.600 -0.068 0.000 1.026 6 K CA -1.676 54.566 56.287 -0.076 0.000 0.951 6 K CB 0.960 33.423 32.500 -0.062 0.000 1.203 6 K HN 0.264 nan 8.250 nan 0.000 0.446 7 P HA 0.026 nan 4.420 nan 0.000 0.266 7 P C -0.513 176.754 177.300 -0.056 0.000 1.195 7 P CA 0.020 63.083 63.100 -0.061 0.000 0.768 7 P CB 0.602 32.265 31.700 -0.062 0.000 0.838 8 L N 1.983 123.177 121.223 -0.049 0.000 2.387 8 L HA 0.279 4.619 4.340 0.000 0.000 0.266 8 L C 1.178 178.016 176.870 -0.053 0.000 1.059 8 L CA -0.688 54.126 54.840 -0.044 0.000 0.801 8 L CB 0.540 42.583 42.059 -0.025 0.000 1.223 8 L HN 0.442 nan 8.230 nan 0.000 0.456 9 E N 0.995 121.156 120.200 -0.065 0.000 3.401 9 E HA -0.320 4.030 4.350 0.000 0.000 0.352 9 E C 0.192 176.734 176.600 -0.097 0.000 1.523 9 E CA 2.018 58.367 56.400 -0.086 0.000 1.794 9 E CB -0.538 29.137 29.700 -0.042 0.000 1.792 9 E HN 0.964 nan 8.360 nan 0.000 0.471 10 D N 1.019 121.375 120.400 -0.074 0.000 2.460 10 D HA 0.129 4.769 4.640 0.000 0.000 0.229 10 D C -0.324 175.945 176.300 -0.052 0.000 1.170 10 D CA 0.098 54.057 54.000 -0.067 0.000 0.827 10 D CB -0.207 40.561 40.800 -0.054 0.000 0.973 10 D HN 0.160 nan 8.370 nan 0.000 0.496 11 K N 0.490 120.859 120.400 -0.052 0.000 2.098 11 K HA 0.602 4.923 4.320 0.000 0.000 0.257 11 K C 0.388 176.955 176.600 -0.055 0.000 0.999 11 K CA -0.731 55.527 56.287 -0.048 0.000 0.924 11 K CB 1.799 34.273 32.500 -0.044 0.000 1.028 11 K HN 0.210 nan 8.250 nan 0.000 0.466 12 I N -1.485 119.050 120.570 -0.059 0.000 2.969 12 I HA 0.475 4.645 4.170 0.000 0.000 0.307 12 I C -1.491 174.585 176.117 -0.068 0.000 1.149 12 I CA -1.467 59.795 61.300 -0.062 0.000 1.008 12 I CB 1.551 39.513 38.000 -0.064 0.000 1.232 12 I HN 0.308 nan 8.210 nan 0.000 0.435 13 L N 4.522 125.713 121.223 -0.055 0.000 2.296 13 L HA 0.710 5.050 4.340 0.000 0.000 0.286 13 L C -0.988 175.876 176.870 -0.011 0.000 1.023 13 L CA -0.320 54.501 54.840 -0.031 0.000 0.812 13 L CB 1.544 43.581 42.059 -0.037 0.000 1.223 13 L HN 0.539 nan 8.230 nan 0.000 0.421 14 V N 4.653 124.550 119.914 -0.029 0.000 2.604 14 V HA 0.454 4.574 4.120 0.000 0.000 0.305 14 V C -0.389 175.712 176.094 0.012 0.000 1.043 14 V CA -0.696 61.560 62.300 -0.074 0.000 0.888 14 V CB 1.850 33.461 31.823 -0.353 0.000 0.995 14 V HN 0.819 nan 8.190 nan 0.000 0.429 15 Q N 2.807 122.605 119.800 -0.003 0.000 2.256 15 Q HA 0.664 5.004 4.340 0.000 0.000 0.254 15 Q C 0.039 175.975 176.000 -0.107 0.000 0.916 15 Q CA -0.431 55.263 55.803 -0.181 0.000 0.932 15 Q CB 1.536 30.150 28.738 -0.206 0.000 1.207 15 Q HN 0.970 nan 8.270 nan 0.000 0.426 16 A N 4.220 126.959 122.820 -0.136 0.000 2.473 16 A HA 0.002 4.322 4.320 0.000 0.000 0.282 16 A C 0.593 178.169 177.584 -0.015 0.000 1.163 16 A CA -0.060 51.970 52.037 -0.010 0.000 0.827 16 A CB -0.345 18.647 19.000 -0.014 0.000 1.098 16 A HN 0.949 nan 8.150 nan 0.000 0.515 17 N N 2.227 120.949 118.700 0.036 0.000 2.412 17 N HA -0.052 4.688 4.740 0.000 0.000 0.184 17 N C -0.175 175.337 175.510 0.004 0.000 1.101 17 N CA 0.301 53.359 53.050 0.014 0.000 0.881 17 N CB 0.292 38.799 38.487 0.033 0.000 0.969 17 N HN 0.692 nan 8.380 nan 0.000 0.459 18 E N 0.473 120.678 120.200 0.008 0.000 2.318 18 E HA 0.479 4.829 4.350 0.000 0.000 0.265 18 E C -0.716 175.879 176.600 -0.008 0.000 1.069 18 E CA -0.520 55.875 56.400 -0.007 0.000 0.893 18 E CB 1.619 31.309 29.700 -0.016 0.000 1.076 18 E HN 0.237 nan 8.360 nan 0.000 0.414 19 A N 1.529 124.343 122.820 -0.011 0.000 2.381 19 A HA 0.382 4.702 4.320 0.000 0.000 0.299 19 A C -0.911 176.667 177.584 -0.010 0.000 1.049 19 A CA -0.968 51.063 52.037 -0.010 0.000 0.715 19 A CB 0.493 19.487 19.000 -0.011 0.000 1.222 19 A HN 0.558 nan 8.150 nan 0.000 0.428 20 E N 1.784 121.980 120.200 -0.007 0.000 2.383 20 E HA 0.300 4.651 4.350 0.000 0.000 0.257 20 E C -0.154 176.442 176.600 -0.007 0.000 1.079 20 E CA 0.218 56.615 56.400 -0.006 0.000 0.934 20 E CB -0.249 29.450 29.700 -0.002 0.000 0.978 20 E HN 0.355 nan 8.360 nan 0.000 0.462 21 T N 3.325 117.874 114.554 -0.009 0.000 2.901 21 T HA 0.070 4.420 4.350 0.000 0.000 0.301 21 T C 0.392 175.088 174.700 -0.007 0.000 1.012 21 T CA -0.398 61.696 62.100 -0.009 0.000 1.135 21 T CB 1.058 69.920 68.868 -0.010 0.000 0.936 21 T HN 0.570 nan 8.240 nan 0.000 0.539 22 T N 2.566 117.116 114.554 -0.006 0.000 2.898 22 T HA 0.358 4.708 4.350 0.000 0.000 0.301 22 T C 0.871 175.568 174.700 -0.005 0.000 1.049 22 T CA -0.598 61.499 62.100 -0.005 0.000 1.095 22 T CB 0.309 69.175 68.868 -0.004 0.000 0.976 22 T HN 0.810 nan 8.240 nan 0.000 0.539 23 T N 1.059 115.610 114.554 -0.004 0.000 2.810 23 T HA 0.548 4.898 4.350 0.000 0.000 0.277 23 T C 1.671 176.368 174.700 -0.004 0.000 0.973 23 T CA -0.296 61.801 62.100 -0.005 0.000 0.949 23 T CB 0.459 69.324 68.868 -0.004 0.000 1.075 23 T HN 0.633 nan 8.240 nan 0.000 0.537 24 A N 0.351 123.168 122.820 -0.004 0.000 2.067 24 A HA 0.076 4.396 4.320 0.000 0.000 0.219 24 A C 2.314 179.896 177.584 -0.003 0.000 1.158 24 A CA 1.271 53.306 52.037 -0.004 0.000 0.661 24 A CB -1.053 17.945 19.000 -0.004 0.000 0.801 24 A HN 0.750 nan 8.150 nan 0.000 0.452 25 S N -1.168 114.530 115.700 -0.003 0.000 2.575 25 S HA 0.379 4.849 4.470 0.000 0.000 0.215 25 S C 1.031 175.630 174.600 -0.002 0.000 0.966 25 S CA 0.526 58.724 58.200 -0.002 0.000 0.911 25 S CB -0.052 63.147 63.200 -0.002 0.000 0.780 25 S HN 1.592 nan 8.310 nan 0.000 0.514 26 G N 2.154 110.953 108.800 -0.003 0.000 2.385 26 G HA2 -0.201 3.759 3.960 0.000 0.000 0.294 26 G HA3 -0.201 3.759 3.960 0.000 0.000 0.294 26 G C -0.526 174.373 174.900 -0.002 0.000 1.070 26 G CA -0.109 44.989 45.100 -0.003 0.000 1.172 26 G HN 0.459 nan 8.290 nan 0.000 0.516 27 L N -0.958 120.264 121.223 -0.002 0.000 2.422 27 L HA 0.776 5.116 4.340 0.000 0.000 0.264 27 L C 0.118 176.987 176.870 -0.002 0.000 0.984 27 L CA -1.538 53.301 54.840 -0.001 0.000 0.819 27 L CB 2.171 44.229 42.059 -0.001 0.000 1.330 27 L HN -0.021 nan 8.230 nan 0.000 0.410 28 V N 3.108 123.022 119.914 -0.001 0.000 2.472 28 V HA 0.434 4.554 4.120 0.000 0.000 0.290 28 V C 0.122 176.216 176.094 0.000 0.000 1.037 28 V CA -0.374 61.926 62.300 -0.001 0.000 0.908 28 V CB 1.910 33.733 31.823 -0.000 0.000 0.985 28 V HN 0.644 nan 8.190 nan 0.000 0.454 29 I N 3.492 124.061 120.570 -0.001 0.000 2.557 29 I HA 0.465 4.635 4.170 0.000 0.000 0.277 29 I C -2.059 174.059 176.117 0.002 0.000 1.106 29 I CA -1.720 59.580 61.300 0.000 0.000 1.180 29 I CB 0.882 38.881 38.000 -0.002 0.000 1.392 29 I HN 0.423 nan 8.210 nan 0.000 0.506 30 P HA -0.016 nan 4.420 nan 0.000 0.266 30 P C -0.460 176.846 177.300 0.010 0.000 1.195 30 P CA 0.073 63.178 63.100 0.009 0.000 0.768 30 P CB 1.006 32.713 31.700 0.013 0.000 0.838 31 D N 1.828 122.235 120.400 0.012 0.000 2.498 31 D HA 0.026 4.666 4.640 0.000 0.000 0.229 31 D C 0.915 177.230 176.300 0.026 0.000 1.188 31 D CA 0.052 54.060 54.000 0.013 0.000 1.028 31 D CB -0.188 40.618 40.800 0.010 0.000 1.087 31 D HN 0.174 nan 8.370 nan 0.000 0.510 32 T N 1.581 116.150 114.554 0.025 0.000 2.652 32 T HA -0.195 4.155 4.350 0.000 0.000 0.267 32 T C 1.928 176.658 174.700 0.050 0.000 1.039 32 T CA 1.591 63.712 62.100 0.035 0.000 1.153 32 T CB -0.226 68.659 68.868 0.028 0.000 0.863 32 T HN 0.508 nan 8.240 nan 0.000 0.428 33 A N 1.092 123.938 122.820 0.042 0.000 2.019 33 A HA -0.082 4.238 4.320 0.000 0.000 0.219 33 A C 1.020 178.660 177.584 0.094 0.000 1.164 33 A CA 1.197 53.269 52.037 0.057 0.000 0.644 33 A CB -0.266 18.741 19.000 0.010 0.000 0.805 33 A HN 0.440 nan 8.150 nan 0.000 0.449 34 K N -1.010 119.433 120.400 0.072 0.000 3.162 34 K HA -0.148 4.172 4.320 0.000 0.000 0.268 34 K C 0.006 176.650 176.600 0.075 0.000 1.062 34 K CA 1.035 57.382 56.287 0.100 0.000 0.769 34 K CB -1.804 30.796 32.500 0.167 0.000 1.274 34 K HN 0.712 nan 8.250 nan 0.000 0.478 35 E N 0.253 120.439 120.200 -0.023 0.000 2.290 35 E HA 0.026 4.376 4.350 0.000 0.000 0.197 35 E C 0.764 177.323 176.600 -0.070 0.000 0.948 35 E CA 0.113 56.449 56.400 -0.107 0.000 0.895 35 E CB 0.341 29.938 29.700 -0.171 0.000 0.865 35 E HN 0.371 nan 8.360 nan 0.000 0.486 36 K N 3.118 123.487 120.400 -0.052 0.000 2.401 36 K HA 0.082 4.402 4.320 0.000 0.000 0.278 36 K C -2.286 174.268 176.600 -0.077 0.000 1.018 36 K CA -1.414 54.837 56.287 -0.060 0.000 0.981 36 K CB 0.647 33.114 32.500 -0.054 0.000 0.933 36 K HN -0.151 nan 8.250 nan 0.000 0.477 37 P HA 0.064 nan 4.420 nan 0.000 0.274 37 P C -1.135 176.001 177.300 -0.275 0.000 1.246 37 P CA -0.121 62.874 63.100 -0.174 0.000 0.795 37 P CB 1.054 32.673 31.700 -0.135 0.000 1.006 38 Q N -0.612 118.848 119.800 -0.567 0.000 2.605 38 Q HA 0.442 4.782 4.340 0.000 0.000 0.296 38 Q C -0.839 174.746 176.000 -0.691 0.000 1.056 38 Q CA -0.804 54.650 55.803 -0.582 0.000 0.778 38 Q CB 2.278 30.707 28.738 -0.514 0.000 1.497 38 Q HN 0.442 nan 8.270 nan 0.000 0.443 39 E N -0.449 119.575 120.200 -0.292 0.000 2.199 39 E HA 0.680 5.030 4.350 0.000 0.000 0.269 39 E C -1.148 175.537 176.600 0.142 0.000 0.899 39 E CA -0.488 55.872 56.400 -0.068 0.000 0.772 39 E CB 1.572 31.251 29.700 -0.035 0.000 1.155 39 E HN 0.721 nan 8.360 nan 0.000 0.408 40 G N 1.396 110.380 108.800 0.306 0.000 2.682 40 G HA2 0.404 4.364 3.960 0.000 0.000 0.303 40 G HA3 0.404 4.364 3.960 0.000 0.000 0.303 40 G C -1.245 173.735 174.900 0.133 0.000 1.341 40 G CA -0.483 44.765 45.100 0.246 0.000 0.784 40 G HN 0.393 nan 8.290 nan 0.000 0.497 41 T N 0.415 115.008 114.554 0.064 0.000 2.807 41 T HA 0.504 4.854 4.350 0.000 0.000 0.279 41 T C -0.043 174.670 174.700 0.021 0.000 0.993 41 T CA -0.309 61.814 62.100 0.039 0.000 0.970 41 T CB 1.773 70.659 68.868 0.030 0.000 0.950 41 T HN 0.449 nan 8.240 nan 0.000 0.441 42 V N 4.250 124.173 119.914 0.015 0.000 2.479 42 V HA 0.067 4.187 4.120 0.000 0.000 0.281 42 V C 1.088 177.194 176.094 0.021 0.000 1.031 42 V CA 0.169 62.469 62.300 0.001 0.000 1.038 42 V CB 0.747 32.568 31.823 -0.004 0.000 0.981 42 V HN 0.860 nan 8.190 nan 0.000 0.478 43 V N 3.709 123.644 119.914 0.036 0.000 3.085 43 V HA 0.470 4.590 4.120 0.000 0.000 0.245 43 V C 0.757 176.860 176.094 0.015 0.000 1.114 43 V CA 1.095 63.428 62.300 0.056 0.000 1.108 43 V CB 0.401 32.307 31.823 0.138 0.000 0.798 43 V HN 0.924 nan 8.190 nan 0.000 0.471 44 A N 0.245 123.060 122.820 -0.007 0.000 2.547 44 A HA 0.737 5.057 4.320 0.000 0.000 0.297 44 A C -1.096 176.465 177.584 -0.039 0.000 1.056 44 A CA -0.202 51.817 52.037 -0.030 0.000 0.688 44 A CB 2.007 20.976 19.000 -0.051 0.000 1.282 44 A HN 0.599 nan 8.150 nan 0.000 0.400 45 V N -0.308 119.581 119.914 -0.042 0.000 3.001 45 V HA 1.001 5.121 4.120 0.000 0.000 0.314 45 V C 0.472 176.532 176.094 -0.058 0.000 1.099 45 V CA -0.085 62.186 62.300 -0.049 0.000 0.989 45 V CB 1.392 33.189 31.823 -0.044 0.000 1.040 45 V HN 1.682 nan 8.190 nan 0.000 0.434 46 G N 1.437 110.198 108.800 -0.066 0.000 2.562 46 G HA2 0.547 4.507 3.960 0.000 0.000 0.275 46 G HA3 0.547 4.507 3.960 0.000 0.000 0.275 46 G C -1.140 173.702 174.900 -0.096 0.000 1.196 46 G CA -0.834 44.220 45.100 -0.078 0.000 0.908 46 G HN 0.723 nan 8.290 nan 0.000 0.524 47 P HA 0.090 nan 4.420 nan 0.000 0.220 47 P C 0.842 178.019 177.300 -0.205 0.000 1.148 47 P CA 1.489 64.495 63.100 -0.158 0.000 0.803 47 P CB 0.224 31.815 31.700 -0.182 0.000 0.782 48 G N -0.472 108.203 108.800 -0.209 0.000 2.406 48 G HA2 -0.061 3.899 3.960 0.000 0.000 0.680 48 G HA3 -0.061 3.899 3.960 0.000 0.000 0.680 48 G C -1.417 173.312 174.900 -0.285 0.000 1.338 48 G CA -0.885 44.087 45.100 -0.213 0.000 0.941 48 G HN 0.385 nan 8.290 nan 0.000 0.633 49 R N -0.498 119.882 120.500 -0.200 0.000 2.441 49 R HA 0.446 4.786 4.340 0.000 0.000 0.284 49 R C -0.144 176.047 176.300 -0.182 0.000 1.070 49 R CA -0.686 55.316 56.100 -0.163 0.000 1.047 49 R CB 0.532 30.803 30.300 -0.049 0.000 1.016 49 R HN 0.552 nan 8.270 nan 0.000 0.477 50 W N 4.463 125.760 121.300 -0.005 0.000 2.308 50 W HA -0.006 4.654 4.660 0.000 0.000 0.324 50 W C 0.456 176.973 176.519 -0.003 0.000 1.387 50 W CA -0.616 56.727 57.345 -0.005 0.000 1.250 50 W CB 0.484 29.941 29.460 -0.005 0.000 1.257 50 W HN 0.683 nan 8.180 nan 0.000 0.554 51 D N 1.741 122.338 120.400 0.327 0.000 2.312 51 D HA -0.092 4.548 4.640 0.000 0.000 0.244 51 D C 1.181 177.577 176.300 0.159 0.000 1.328 51 D CA -0.053 54.056 54.000 0.181 0.000 0.965 51 D CB 0.418 41.308 40.800 0.151 0.000 1.140 51 D HN 0.339 nan 8.370 nan 0.000 0.523 52 E N 0.424 120.680 120.200 0.092 0.000 2.002 52 E HA -0.210 4.140 4.350 0.000 0.000 0.213 52 E C 1.617 178.240 176.600 0.039 0.000 1.024 52 E CA 1.644 58.079 56.400 0.058 0.000 0.876 52 E CB -0.723 28.999 29.700 0.037 0.000 0.799 52 E HN 0.585 nan 8.360 nan 0.000 0.497 53 D N -0.212 120.201 120.400 0.022 0.000 2.280 53 D HA -0.138 4.502 4.640 0.000 0.000 0.206 53 D C 1.155 177.416 176.300 -0.065 0.000 0.988 53 D CA 1.407 55.397 54.000 -0.015 0.000 0.886 53 D CB -0.170 40.625 40.800 -0.009 0.000 0.914 53 D HN 0.500 nan 8.370 nan 0.000 0.473 54 G N 1.353 110.132 108.800 -0.034 0.000 2.165 54 G HA2 -0.267 3.693 3.960 0.000 0.000 0.226 54 G HA3 -0.267 3.693 3.960 0.000 0.000 0.226 54 G C 0.760 175.486 174.900 -0.290 0.000 1.035 54 G CA 0.535 45.493 45.100 -0.237 0.000 0.744 54 G HN 0.502 nan 8.290 nan 0.000 0.501 55 E N -0.594 119.615 120.200 0.014 0.000 2.045 55 E HA 0.160 4.510 4.350 0.000 0.000 0.190 55 E C 1.137 177.928 176.600 0.317 0.000 0.968 55 E CA 0.485 56.929 56.400 0.074 0.000 0.813 55 E CB 0.498 30.236 29.700 0.063 0.000 0.780 55 E HN 0.430 nan 8.360 nan 0.000 0.455 56 K N 0.482 121.117 120.400 0.391 0.000 2.340 56 K HA 0.401 4.721 4.320 0.000 0.000 0.244 56 K C -1.002 175.712 176.600 0.190 0.000 0.973 56 K CA -0.954 55.542 56.287 0.348 0.000 0.828 56 K CB 2.123 34.709 32.500 0.144 0.000 1.226 56 K HN -0.202 nan 8.250 nan 0.000 0.437 57 R N 2.158 122.567 120.500 -0.151 0.000 2.308 57 R HA 0.322 4.662 4.340 0.000 0.000 0.305 57 R C -0.670 175.523 176.300 -0.178 0.000 1.053 57 R CA -0.227 55.620 56.100 -0.421 0.000 0.957 57 R CB 0.223 30.213 30.300 -0.517 0.000 1.022 57 R HN 0.474 nan 8.270 nan 0.000 0.461 58 I N 6.627 127.111 120.570 -0.145 0.000 2.308 58 I HA 0.233 4.403 4.170 0.000 0.000 0.293 58 I C -1.763 174.299 176.117 -0.092 0.000 1.078 58 I CA -1.993 59.261 61.300 -0.077 0.000 1.292 58 I CB 0.848 38.820 38.000 -0.046 0.000 1.423 58 I HN 0.339 nan 8.210 nan 0.000 0.493 59 P HA 0.061 nan 4.420 nan 0.000 0.266 59 P C -0.255 177.012 177.300 -0.055 0.000 1.193 59 P CA 0.083 63.142 63.100 -0.069 0.000 0.770 59 P CB 0.528 32.199 31.700 -0.048 0.000 0.836 60 L N 2.327 123.517 121.223 -0.055 0.000 2.468 60 L HA 0.197 4.537 4.340 0.000 0.000 0.254 60 L C 1.202 178.055 176.870 -0.027 0.000 1.171 60 L CA -0.040 54.776 54.840 -0.041 0.000 0.809 60 L CB 0.325 42.358 42.059 -0.045 0.000 1.155 60 L HN 0.343 nan 8.230 nan 0.000 0.473 61 D N 0.257 120.646 120.400 -0.018 0.000 2.368 61 D HA 0.125 4.765 4.640 0.000 0.000 0.218 61 D C -0.234 176.062 176.300 -0.006 0.000 1.112 61 D CA 0.374 54.368 54.000 -0.010 0.000 0.834 61 D CB 0.681 41.478 40.800 -0.004 0.000 0.953 61 D HN 0.232 nan 8.370 nan 0.000 0.505 62 V N -2.264 117.644 119.914 -0.010 0.000 2.864 62 V HA 0.948 5.068 4.120 0.000 0.000 0.314 62 V C -0.446 175.640 176.094 -0.012 0.000 1.073 62 V CA -1.095 61.201 62.300 -0.006 0.000 0.956 62 V CB 1.968 33.789 31.823 -0.004 0.000 1.023 62 V HN -0.031 nan 8.190 nan 0.000 0.435 63 A N 1.983 124.799 122.820 -0.007 0.000 2.485 63 A HA 0.771 5.091 4.320 0.000 0.000 0.292 63 A C -0.324 177.257 177.584 -0.005 0.000 1.147 63 A CA -0.929 51.102 52.037 -0.009 0.000 0.750 63 A CB 1.165 20.160 19.000 -0.007 0.000 1.331 63 A HN 0.938 nan 8.150 nan 0.000 0.419 64 E N -0.404 119.793 120.200 -0.005 0.000 2.413 64 E HA 0.355 4.705 4.350 0.000 0.000 0.263 64 E C 1.064 177.669 176.600 0.008 0.000 1.015 64 E CA 1.221 57.623 56.400 0.002 0.000 0.916 64 E CB 0.408 30.108 29.700 0.001 0.000 0.947 64 E HN 1.438 nan 8.360 nan 0.000 0.440 65 G N 3.184 111.993 108.800 0.014 0.000 2.268 65 G HA2 -0.224 3.736 3.960 0.000 0.000 0.240 65 G HA3 -0.224 3.736 3.960 0.000 0.000 0.240 65 G C -0.040 174.870 174.900 0.017 0.000 1.010 65 G CA -0.041 45.069 45.100 0.016 0.000 0.618 65 G HN 0.574 nan 8.290 nan 0.000 0.516 66 D N 1.699 122.109 120.400 0.016 0.000 2.414 66 D HA 0.470 5.110 4.640 0.000 0.000 0.242 66 D C 0.560 176.878 176.300 0.030 0.000 1.129 66 D CA 0.777 54.788 54.000 0.019 0.000 0.885 66 D CB 0.974 41.784 40.800 0.017 0.000 1.198 66 D HN 0.139 nan 8.370 nan 0.000 0.437 67 T N 1.267 115.841 114.554 0.034 0.000 2.799 67 T HA 0.508 4.858 4.350 0.000 0.000 0.286 67 T C 0.181 174.919 174.700 0.063 0.000 0.973 67 T CA -0.665 61.464 62.100 0.048 0.000 1.035 67 T CB 0.967 69.857 68.868 0.037 0.000 0.932 67 T HN 0.225 nan 8.240 nan 0.000 0.469 68 V N 0.960 120.937 119.914 0.106 0.000 3.130 68 V HA 0.736 4.856 4.120 0.000 0.000 0.310 68 V C -0.877 175.329 176.094 0.186 0.000 1.158 68 V CA -1.290 61.091 62.300 0.136 0.000 1.029 68 V CB 1.877 33.786 31.823 0.144 0.000 1.057 68 V HN 0.809 nan 8.190 nan 0.000 0.436 69 I N 2.851 123.502 120.570 0.135 0.000 2.404 69 I HA 0.724 4.894 4.170 0.000 0.000 0.293 69 I C -0.759 175.418 176.117 0.099 0.000 0.992 69 I CA -0.519 60.796 61.300 0.024 0.000 1.149 69 I CB 1.692 39.683 38.000 -0.015 0.000 1.315 69 I HN 0.955 nan 8.210 nan 0.000 0.446 70 Y N 2.886 123.194 120.300 0.012 0.000 2.689 70 Y HA 0.719 5.269 4.550 0.000 0.000 0.333 70 Y C -0.825 175.090 175.900 0.025 0.000 1.190 70 Y CA -1.400 56.711 58.100 0.019 0.000 1.063 70 Y CB 0.875 39.347 38.460 0.021 0.000 1.294 70 Y HN 0.435 nan 8.280 nan 0.000 0.466 71 S N -0.020 115.803 115.700 0.206 0.000 2.454 71 S HA 0.445 4.915 4.470 0.000 0.000 0.306 71 S C -0.201 174.561 174.600 0.271 0.000 1.100 71 S CA -1.071 57.215 58.200 0.143 0.000 1.087 71 S CB 1.968 65.239 63.200 0.118 0.000 1.019 71 S HN 0.758 nan 8.310 nan 0.000 0.480 72 K N 0.383 120.918 120.400 0.226 0.000 2.432 72 K HA 0.035 4.355 4.320 0.000 0.000 0.196 72 K C -0.410 176.330 176.600 0.234 0.000 1.038 72 K CA 0.271 56.706 56.287 0.246 0.000 0.986 72 K CB -0.100 32.518 32.500 0.197 0.000 0.782 72 K HN 0.648 nan 8.250 nan 0.000 0.485 73 Y N 1.507 121.847 120.300 0.066 0.000 2.677 73 Y HA 0.042 4.592 4.550 0.000 0.000 0.335 73 Y C 1.319 177.245 175.900 0.043 0.000 1.162 73 Y CA 0.860 58.987 58.100 0.044 0.000 1.483 73 Y CB 0.119 38.598 38.460 0.032 0.000 1.209 73 Y HN 0.425 nan 8.280 nan 0.000 0.528 74 G N 3.073 111.754 108.800 -0.198 0.000 2.217 74 G HA2 -0.229 3.731 3.960 0.000 0.000 0.246 74 G HA3 -0.229 3.731 3.960 0.000 0.000 0.246 74 G C 0.647 175.512 174.900 -0.059 0.000 0.990 74 G CA -0.045 44.949 45.100 -0.177 0.000 0.627 74 G HN 1.165 nan 8.290 nan 0.000 0.522 75 G N -0.553 108.250 108.800 0.005 0.000 2.606 75 G HA2 0.539 4.499 3.960 0.000 0.000 0.252 75 G HA3 0.539 4.499 3.960 0.000 0.000 0.252 75 G C -0.173 174.733 174.900 0.011 0.000 1.206 75 G CA 0.822 45.933 45.100 0.020 0.000 0.861 75 G HN 0.716 nan 8.290 nan 0.000 0.561 76 T N 0.552 115.111 114.554 0.009 0.000 2.847 76 T HA 0.307 4.657 4.350 0.000 0.000 0.291 76 T C -0.222 174.497 174.700 0.030 0.000 0.998 76 T CA -0.423 61.684 62.100 0.012 0.000 0.967 76 T CB 1.708 70.574 68.868 -0.004 0.000 0.954 76 T HN 0.605 nan 8.240 nan 0.000 0.441 77 E N 3.507 123.734 120.200 0.044 0.000 2.338 77 E HA 0.313 4.663 4.350 0.000 0.000 0.272 77 E C -0.738 175.904 176.600 0.070 0.000 1.029 77 E CA -0.379 56.060 56.400 0.065 0.000 0.872 77 E CB 0.428 30.166 29.700 0.063 0.000 1.015 77 E HN 0.361 nan 8.360 nan 0.000 0.417 78 I N 4.332 124.968 120.570 0.111 0.000 2.534 78 I HA 0.265 4.435 4.170 0.000 0.000 0.288 78 I C -0.459 175.789 176.117 0.218 0.000 1.077 78 I CA -0.633 60.737 61.300 0.117 0.000 1.051 78 I CB 1.673 39.710 38.000 0.061 0.000 1.234 78 I HN 0.517 nan 8.210 nan 0.000 0.425 79 K N 5.137 125.649 120.400 0.186 0.000 2.156 79 K HA 0.618 4.938 4.320 0.000 0.000 0.254 79 K C -1.592 175.190 176.600 0.303 0.000 0.950 79 K CA -0.790 55.640 56.287 0.238 0.000 0.849 79 K CB 2.449 35.034 32.500 0.143 0.000 1.100 79 K HN 0.413 nan 8.250 nan 0.000 0.434 80 Y N 1.870 122.273 120.300 0.171 0.000 2.333 80 Y HA 0.116 4.666 4.550 0.000 0.000 0.319 80 Y C -1.167 174.815 175.900 0.136 0.000 1.200 80 Y CA -1.113 57.049 58.100 0.104 0.000 1.084 80 Y CB 0.849 39.320 38.460 0.018 0.000 1.268 80 Y HN 0.780 nan 8.280 nan 0.000 0.422 81 N N 3.579 122.093 118.700 -0.310 0.000 2.754 81 N HA -0.175 4.565 4.740 0.000 0.000 0.248 81 N C 1.069 176.546 175.510 -0.055 0.000 1.093 81 N CA 1.970 54.879 53.050 -0.235 0.000 0.699 81 N CB -1.289 37.045 38.487 -0.255 0.000 1.016 81 N HN 1.569 nan 8.380 nan 0.000 0.552 82 G N -1.392 107.405 108.800 -0.006 0.000 2.270 82 G HA2 -0.403 3.557 3.960 0.000 0.000 0.268 82 G HA3 -0.403 3.557 3.960 0.000 0.000 0.268 82 G C 0.067 174.988 174.900 0.035 0.000 0.982 82 G CA 1.035 46.146 45.100 0.017 0.000 0.628 82 G HN 0.627 nan 8.290 nan 0.000 0.544 83 E N 1.099 121.339 120.200 0.067 0.000 2.390 83 E HA 0.415 4.765 4.350 0.000 0.000 0.261 83 E C 0.151 176.754 176.600 0.005 0.000 1.076 83 E CA -0.001 56.401 56.400 0.003 0.000 0.905 83 E CB 0.540 30.245 29.700 0.008 0.000 0.984 83 E HN 0.444 nan 8.360 nan 0.000 0.427 84 E N 2.079 122.180 120.200 -0.164 0.000 2.156 84 E HA 0.254 4.604 4.350 0.000 0.000 0.279 84 E C -1.048 175.392 176.600 -0.266 0.000 0.965 84 E CA -0.293 56.057 56.400 -0.084 0.000 0.789 84 E CB 0.993 30.669 29.700 -0.041 0.000 1.098 84 E HN 0.368 nan 8.360 nan 0.000 0.397 85 Y N 0.913 121.234 120.300 0.036 0.000 2.602 85 Y HA 0.549 5.099 4.550 0.000 0.000 0.342 85 Y C -0.408 175.489 175.900 -0.005 0.000 1.029 85 Y CA -1.075 57.031 58.100 0.011 0.000 1.080 85 Y CB 1.712 40.175 38.460 0.007 0.000 1.284 85 Y HN 0.372 nan 8.280 nan 0.000 0.485 86 L N 2.339 123.640 121.223 0.131 0.000 2.436 86 L HA 0.642 4.982 4.340 0.000 0.000 0.268 86 L C -1.639 175.223 176.870 -0.014 0.000 0.974 86 L CA -0.343 54.519 54.840 0.037 0.000 0.826 86 L CB 1.494 43.546 42.059 -0.012 0.000 1.291 86 L HN 0.538 nan 8.230 nan 0.000 0.406 87 I N 6.315 126.877 120.570 -0.013 0.000 2.321 87 I HA 0.493 4.663 4.170 0.000 0.000 0.291 87 I C -0.501 175.591 176.117 -0.042 0.000 0.998 87 I CA -0.530 60.748 61.300 -0.037 0.000 1.227 87 I CB 1.118 39.098 38.000 -0.032 0.000 1.368 87 I HN 0.548 nan 8.210 nan 0.000 0.466 88 L N 2.330 123.517 121.223 -0.059 0.000 2.403 88 L HA 0.688 5.028 4.340 0.000 0.000 0.253 88 L C -0.470 176.378 176.870 -0.037 0.000 1.045 88 L CA -0.823 53.992 54.840 -0.042 0.000 0.845 88 L CB 1.901 43.935 42.059 -0.043 0.000 1.447 88 L HN 0.260 nan 8.230 nan 0.000 0.411 89 S N 0.139 115.829 115.700 -0.017 0.000 2.580 89 S HA 0.411 4.881 4.470 0.000 0.000 0.274 89 S C 1.122 175.717 174.600 -0.009 0.000 1.329 89 S CA 0.013 58.204 58.200 -0.014 0.000 1.036 89 S CB 1.585 64.782 63.200 -0.004 0.000 0.919 89 S HN 0.843 nan 8.310 nan 0.000 0.515 90 A N 2.275 125.086 122.820 -0.015 0.000 2.121 90 A HA -0.036 4.284 4.320 0.000 0.000 0.218 90 A C 1.986 179.575 177.584 0.009 0.000 1.154 90 A CA 1.007 53.038 52.037 -0.009 0.000 0.679 90 A CB -0.270 18.718 19.000 -0.020 0.000 0.795 90 A HN 0.608 nan 8.150 nan 0.000 0.458 91 R N 0.201 120.709 120.500 0.012 0.000 2.189 91 R HA -0.002 4.338 4.340 0.000 0.000 0.218 91 R C 0.699 177.024 176.300 0.041 0.000 1.074 91 R CA 1.141 57.255 56.100 0.023 0.000 0.991 91 R CB -0.315 29.997 30.300 0.020 0.000 0.883 91 R HN 0.423 nan 8.270 nan 0.000 0.457 92 D N -0.760 119.671 120.400 0.052 0.000 2.347 92 D HA -0.005 4.635 4.640 0.000 0.000 0.213 92 D C -0.285 176.085 176.300 0.116 0.000 0.985 92 D CA 0.367 54.419 54.000 0.088 0.000 0.879 92 D CB 0.275 41.138 40.800 0.105 0.000 0.919 92 D HN -0.099 nan 8.370 nan 0.000 0.526 93 V N 2.111 122.078 119.914 0.089 0.000 2.470 93 V HA 0.050 4.170 4.120 0.000 0.000 0.276 93 V C 1.631 177.774 176.094 0.080 0.000 1.040 93 V CA -0.014 62.350 62.300 0.107 0.000 1.008 93 V CB 1.188 33.050 31.823 0.065 0.000 0.990 93 V HN 0.034 nan 8.190 nan 0.000 0.477 94 L N 3.820 125.094 121.223 0.085 0.000 2.145 94 L HA 0.435 4.775 4.340 0.000 0.000 0.201 94 L C 1.000 177.894 176.870 0.039 0.000 1.075 94 L CA 1.291 56.161 54.840 0.050 0.000 0.773 94 L CB -0.098 41.982 42.059 0.035 0.000 0.936 94 L HN 0.794 nan 8.230 nan 0.000 0.451 95 A N -1.159 121.687 122.820 0.045 0.000 2.586 95 A HA 0.617 4.937 4.320 0.000 0.000 0.290 95 A C -1.462 176.146 177.584 0.040 0.000 1.086 95 A CA -0.468 51.588 52.037 0.033 0.000 0.665 95 A CB 1.161 20.174 19.000 0.021 0.000 1.279 95 A HN -0.221 nan 8.150 nan 0.000 0.423 96 V N 0.560 120.492 119.914 0.030 0.000 2.472 96 V HA 0.542 4.662 4.120 0.000 0.000 0.290 96 V C -0.334 175.774 176.094 0.024 0.000 1.037 96 V CA -0.543 61.776 62.300 0.031 0.000 0.908 96 V CB 1.533 33.370 31.823 0.023 0.000 0.985 96 V HN 0.682 nan 8.190 nan 0.000 0.454 97 V N 4.220 124.149 119.914 0.026 0.000 2.347 97 V HA 0.541 4.661 4.120 0.000 0.000 0.280 97 V C 0.177 176.281 176.094 0.016 0.000 1.021 97 V CA -0.264 62.047 62.300 0.018 0.000 0.847 97 V CB 1.460 33.294 31.823 0.017 0.000 0.990 97 V HN 1.004 nan 8.190 nan 0.000 0.444 98 S N 4.090 119.797 115.700 0.011 0.000 2.502 98 S HA 0.756 5.226 4.470 0.000 0.000 0.304 98 S C -0.492 174.112 174.600 0.007 0.000 1.097 98 S CA -1.090 57.115 58.200 0.010 0.000 1.045 98 S CB 1.977 65.182 63.200 0.009 0.000 1.019 98 S HN 0.492 nan 8.310 nan 0.000 0.481 99 K N 0.000 120.404 120.400 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 0.005 0.000 0.838 99 K CB 0.000 32.503 32.500 0.005 0.000 1.064 99 K HN 0.000 nan 8.250 nan 0.000 0.543