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 3e19_1_A DATA FIRST_RESID 2 DATA SEQUENCE LMVVPLSEMG PGDKGIVVNI LGGHNARQKL VSMGLTPGAT IQVLESXXMG DATA SEQUENCE PIIISVGGVR FAIGKGLAGR VMVRKL 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 L HA 0.000 nan 4.340 nan 0.000 0.000 2 L C 0.000 176.871 176.870 0.002 0.000 0.000 2 L CA 0.000 54.841 54.840 0.002 0.000 0.000 2 L CB 0.000 42.060 42.059 0.002 0.000 0.000 3 M N 1.547 121.148 119.600 0.002 0.000 2.528 3 M HA 0.534 5.015 4.480 0.003 0.000 0.318 3 M C -0.131 176.170 176.300 0.002 0.000 1.195 3 M CA -0.660 54.641 55.300 0.002 0.000 1.000 3 M CB 2.442 35.043 32.600 0.002 0.000 1.615 3 M HN -0.077 nan 8.290 nan 0.000 0.469 4 V N 3.089 123.004 119.914 0.002 0.000 2.383 4 V HA 0.516 4.637 4.120 0.003 0.000 0.275 4 V C -0.071 176.024 176.094 0.001 0.000 1.036 4 V CA -0.549 61.752 62.300 0.002 0.000 0.889 4 V CB 1.218 33.042 31.823 0.001 0.000 0.985 4 V HN 0.718 nan 8.190 nan 0.000 0.459 5 V N 3.746 123.661 119.914 0.001 0.000 3.040 5 V HA 0.763 4.885 4.120 0.003 0.000 0.312 5 V C -2.918 173.177 176.094 0.001 0.000 1.115 5 V CA -2.997 59.304 62.300 0.001 0.000 0.998 5 V CB 2.165 33.989 31.823 0.002 0.000 1.042 5 V HN 0.612 nan 8.190 nan 0.000 0.433 6 P HA 0.195 nan 4.420 nan 0.000 0.269 6 P C 0.660 177.960 177.300 0.000 0.000 1.209 6 P CA -0.246 62.853 63.100 -0.001 0.000 0.776 6 P CB 0.694 32.393 31.700 -0.002 0.000 0.876 7 L N 3.573 124.796 121.223 -0.000 0.000 2.129 7 L HA -0.224 4.118 4.340 0.003 0.000 0.212 7 L C 2.013 178.886 176.870 0.004 0.000 1.087 7 L CA 2.436 57.278 54.840 0.003 0.000 0.757 7 L CB -1.645 40.415 42.059 0.002 0.000 0.896 7 L HN 0.427 nan 8.230 nan 0.000 0.434 8 S N -1.307 114.394 115.700 0.001 0.000 2.440 8 S HA -0.149 4.323 4.470 0.003 0.000 0.238 8 S C 1.473 176.074 174.600 0.003 0.000 1.010 8 S CA 1.224 59.425 58.200 0.002 0.000 0.972 8 S CB -0.588 62.611 63.200 -0.001 0.000 0.774 8 S HN 0.644 nan 8.310 nan 0.000 0.501 9 E N 0.466 120.667 120.200 0.003 0.000 2.474 9 E HA 0.295 4.646 4.350 0.003 0.000 0.195 9 E C 0.230 176.832 176.600 0.004 0.000 1.039 9 E CA 0.016 56.418 56.400 0.003 0.000 0.881 9 E CB -0.055 29.647 29.700 0.002 0.000 0.970 9 E HN 0.639 nan 8.360 nan 0.000 0.486 10 M N 0.491 120.094 119.600 0.005 0.000 2.288 10 M HA 0.352 4.833 4.480 0.003 0.000 0.334 10 M C 0.767 177.071 176.300 0.007 0.000 1.150 10 M CA -0.196 55.108 55.300 0.006 0.000 1.118 10 M CB 1.328 33.933 32.600 0.008 0.000 1.501 10 M HN -0.106 nan 8.290 nan 0.000 0.462 11 G N 1.029 109.833 108.800 0.007 0.000 2.509 11 G HA2 0.666 4.628 3.960 0.003 0.000 0.328 11 G HA3 0.666 4.628 3.960 0.003 0.000 0.328 11 G C -2.869 172.036 174.900 0.007 0.000 1.194 11 G CA -1.510 43.594 45.100 0.007 0.000 0.967 11 G HN 0.374 nan 8.290 nan 0.000 0.488 12 P HA 0.101 nan 4.420 nan 0.000 0.262 12 P C 0.981 178.285 177.300 0.006 0.000 1.182 12 P CA 1.519 64.623 63.100 0.007 0.000 0.761 12 P CB 0.982 32.685 31.700 0.005 0.000 0.795 13 G N 2.646 111.450 108.800 0.007 0.000 2.268 13 G HA2 -0.200 3.762 3.960 0.003 0.000 0.240 13 G HA3 -0.200 3.762 3.960 0.003 0.000 0.240 13 G C -0.025 174.879 174.900 0.007 0.000 1.010 13 G CA -0.106 44.997 45.100 0.006 0.000 0.618 13 G HN 0.520 nan 8.290 nan 0.000 0.516 14 D N 1.142 121.547 120.400 0.008 0.000 2.443 14 D HA 0.487 5.128 4.640 0.003 0.000 0.239 14 D C 0.450 176.756 176.300 0.010 0.000 1.136 14 D CA 0.659 54.664 54.000 0.008 0.000 0.879 14 D CB 1.220 42.024 40.800 0.008 0.000 1.195 14 D HN 0.512 nan 8.370 nan 0.000 0.443 15 K N 0.371 120.776 120.400 0.009 0.000 2.375 15 K HA 0.715 5.037 4.320 0.003 0.000 0.249 15 K C -0.416 176.190 176.600 0.010 0.000 0.942 15 K CA -0.777 55.517 56.287 0.011 0.000 0.806 15 K CB 1.965 34.471 32.500 0.010 0.000 1.227 15 K HN 0.516 nan 8.250 nan 0.000 0.430 16 G N 1.997 110.804 108.800 0.011 0.000 2.550 16 G HA2 0.472 4.433 3.960 0.003 0.000 0.293 16 G HA3 0.472 4.433 3.960 0.003 0.000 0.293 16 G C -1.696 173.210 174.900 0.010 0.000 1.402 16 G CA -0.844 44.261 45.100 0.009 0.000 0.784 16 G HN 0.488 nan 8.290 nan 0.000 0.482 17 I N 0.723 121.297 120.570 0.008 0.000 2.406 17 I HA 0.333 4.505 4.170 0.003 0.000 0.290 17 I C 0.141 176.261 176.117 0.005 0.000 0.999 17 I CA -1.039 60.265 61.300 0.007 0.000 1.124 17 I CB 2.096 40.100 38.000 0.006 0.000 1.289 17 I HN 0.164 nan 8.210 nan 0.000 0.441 18 V N 6.887 126.804 119.914 0.005 0.000 2.493 18 V HA -0.035 4.087 4.120 0.003 0.000 0.292 18 V C 1.074 177.169 176.094 0.001 0.000 1.016 18 V CA 0.259 62.560 62.300 0.001 0.000 1.097 18 V CB 0.905 32.727 31.823 -0.001 0.000 0.947 18 V HN 0.750 nan 8.190 nan 0.000 0.479 19 V N 0.874 120.788 119.914 0.000 0.000 3.612 19 V HA 0.497 4.618 4.120 0.003 0.000 0.268 19 V C 0.459 176.552 176.094 -0.001 0.000 1.365 19 V CA 0.303 62.604 62.300 0.000 0.000 1.044 19 V CB 0.341 32.164 31.823 0.001 0.000 0.820 19 V HN 0.758 nan 8.190 nan 0.000 0.444 20 N N 0.038 118.737 118.700 -0.002 0.000 2.516 20 N HA 0.437 5.179 4.740 0.003 0.000 0.268 20 N C -1.904 173.603 175.510 -0.005 0.000 1.096 20 N CA -0.414 52.634 53.050 -0.002 0.000 0.954 20 N CB 2.107 40.593 38.487 -0.001 0.000 1.676 20 N HN 0.081 nan 8.380 nan 0.000 0.490 21 I N 3.437 124.004 120.570 -0.006 0.000 2.362 21 I HA 0.407 4.579 4.170 0.003 0.000 0.289 21 I C -0.011 176.102 176.117 -0.007 0.000 0.994 21 I CA -0.523 60.771 61.300 -0.009 0.000 1.158 21 I CB 1.041 39.034 38.000 -0.012 0.000 1.315 21 I HN 0.424 nan 8.210 nan 0.000 0.451 22 L N 5.084 126.302 121.223 -0.009 0.000 2.312 22 L HA 0.631 4.972 4.340 0.003 0.000 0.281 22 L C 0.916 177.779 176.870 -0.012 0.000 1.070 22 L CA -0.351 54.484 54.840 -0.007 0.000 0.805 22 L CB 1.287 43.342 42.059 -0.007 0.000 1.174 22 L HN 0.924 nan 8.230 nan 0.000 0.434 23 G N 1.618 110.414 108.800 -0.007 0.000 2.237 23 G HA2 0.238 4.200 3.960 0.003 0.000 0.153 23 G HA3 0.238 4.200 3.960 0.003 0.000 0.153 23 G C 0.301 175.191 174.900 -0.017 0.000 1.039 23 G CA -0.087 45.006 45.100 -0.012 0.000 0.719 23 G HN 1.347 nan 8.290 nan 0.000 0.491 24 G N -0.624 108.181 108.800 0.009 0.000 2.710 24 G HA2 0.174 4.136 3.960 0.003 0.000 0.668 24 G HA3 0.174 4.136 3.960 0.003 0.000 0.668 24 G C 0.698 175.621 174.900 0.038 0.000 1.320 24 G CA 0.588 45.716 45.100 0.047 0.000 0.860 24 G HN 1.880 nan 8.290 nan 0.000 0.538 25 H N 0.409 119.473 119.070 -0.010 0.000 2.421 25 H HA -0.033 4.523 4.556 0.001 0.000 0.298 25 H C 2.097 177.417 175.328 -0.014 0.000 1.087 25 H CA 1.783 57.824 56.048 -0.012 0.000 1.330 25 H CB -0.308 29.448 29.762 -0.010 0.000 1.388 25 H HN 0.398 nan 8.280 nan 0.000 0.526 26 N N 1.488 119.866 118.700 -0.535 0.000 2.142 26 N HA -0.028 4.714 4.740 0.003 0.000 0.186 26 N C 2.255 177.665 175.510 -0.167 0.000 1.023 26 N CA 1.625 54.453 53.050 -0.370 0.000 0.852 26 N CB -0.475 37.783 38.487 -0.382 0.000 0.998 26 N HN 0.520 nan 8.380 nan 0.000 0.424 27 A N 1.651 124.394 122.820 -0.129 0.000 1.858 27 A HA -0.105 4.217 4.320 0.003 0.000 0.216 27 A C 2.242 179.792 177.584 -0.057 0.000 1.190 27 A CA 1.177 53.169 52.037 -0.076 0.000 0.617 27 A CB -0.475 18.492 19.000 -0.055 0.000 0.827 27 A HN 0.208 nan 8.150 nan 0.000 0.443 28 R N -0.640 119.837 120.500 -0.039 0.000 2.091 28 R HA -0.193 4.149 4.340 0.003 0.000 0.238 28 R C 2.490 178.772 176.300 -0.029 0.000 1.136 28 R CA 1.862 57.948 56.100 -0.023 0.000 0.959 28 R CB -0.376 29.927 30.300 0.004 0.000 0.856 28 R HN 0.700 nan 8.270 nan 0.000 0.437 29 Q N 0.305 120.088 119.800 -0.028 0.000 2.124 29 Q HA -0.146 4.195 4.340 0.003 0.000 0.202 29 Q C 1.948 177.919 176.000 -0.049 0.000 0.977 29 Q CA 1.394 57.180 55.803 -0.027 0.000 0.850 29 Q CB 0.038 28.765 28.738 -0.018 0.000 0.901 29 Q HN 0.280 nan 8.270 nan 0.000 0.429 30 K N 0.228 120.592 120.400 -0.061 0.000 2.097 30 K HA -0.085 4.236 4.320 0.003 0.000 0.205 30 K C 1.927 178.474 176.600 -0.090 0.000 1.050 30 K CA 0.887 57.132 56.287 -0.070 0.000 0.938 30 K CB 0.064 32.523 32.500 -0.068 0.000 0.718 30 K HN 0.170 nan 8.250 nan 0.000 0.442 31 L N 0.047 121.220 121.223 -0.084 0.000 2.209 31 L HA -0.050 4.291 4.340 0.003 0.000 0.207 31 L C 2.202 179.000 176.870 -0.121 0.000 1.094 31 L CA 0.196 54.975 54.840 -0.102 0.000 0.790 31 L CB -0.119 41.897 42.059 -0.072 0.000 0.932 31 L HN -0.014 nan 8.230 nan 0.000 0.447 32 V N -0.068 119.792 119.914 -0.090 0.000 2.720 32 V HA -0.228 3.894 4.120 0.003 0.000 0.256 32 V C 2.528 178.553 176.094 -0.116 0.000 1.082 32 V CA 1.915 64.166 62.300 -0.082 0.000 1.101 32 V CB -0.168 31.627 31.823 -0.046 0.000 0.693 32 V HN 0.673 nan 8.190 nan 0.000 0.479 33 S N -0.664 114.948 115.700 -0.146 0.000 2.500 33 S HA -0.081 4.390 4.470 0.003 0.000 0.239 33 S C 1.459 175.815 174.600 -0.406 0.000 0.989 33 S CA 1.522 59.611 58.200 -0.185 0.000 0.951 33 S CB -0.391 62.723 63.200 -0.144 0.000 0.759 33 S HN 0.633 nan 8.310 nan 0.000 0.523 34 M N 0.560 119.846 119.600 -0.522 0.000 2.496 34 M HA 0.366 4.847 4.480 0.003 0.000 0.330 34 M C 1.251 177.316 176.300 -0.392 0.000 1.133 34 M CA 0.327 55.036 55.300 -0.985 0.000 0.964 34 M CB 1.002 33.063 32.600 -0.898 0.000 1.401 34 M HN 0.472 nan 8.290 nan 0.000 0.520 35 G N 1.319 110.010 108.800 -0.181 0.000 2.179 35 G HA2 -0.249 3.713 3.960 0.003 0.000 0.260 35 G HA3 -0.249 3.713 3.960 0.003 0.000 0.260 35 G C 0.026 174.901 174.900 -0.042 0.000 0.977 35 G CA -0.212 44.860 45.100 -0.046 0.000 0.641 35 G HN 0.445 nan 8.290 nan 0.000 0.533 36 L N 2.531 123.709 121.223 -0.075 0.000 2.375 36 L HA 0.512 4.854 4.340 0.003 0.000 0.276 36 L C 0.929 177.777 176.870 -0.035 0.000 1.162 36 L CA 0.396 55.208 54.840 -0.048 0.000 0.991 36 L CB 0.252 42.275 42.059 -0.060 0.000 1.315 36 L HN 0.417 nan 8.230 nan 0.000 0.431 37 T N -0.008 114.534 114.554 -0.020 0.000 2.896 37 T HA 0.570 4.922 4.350 0.003 0.000 0.297 37 T C -2.879 171.817 174.700 -0.006 0.000 1.108 37 T CA -2.498 59.594 62.100 -0.013 0.000 1.004 37 T CB 2.217 71.078 68.868 -0.011 0.000 1.159 37 T HN -0.038 nan 8.240 nan 0.000 0.499 38 P HA 0.348 nan 4.420 nan 0.000 0.263 38 P C 1.088 178.389 177.300 0.001 0.000 1.195 38 P CA 1.395 64.495 63.100 -0.001 0.000 0.762 38 P CB 0.267 31.967 31.700 -0.001 0.000 0.799 39 G N 2.091 110.892 108.800 0.003 0.000 2.259 39 G HA2 -0.135 3.826 3.960 0.003 0.000 0.217 39 G HA3 -0.135 3.826 3.960 0.003 0.000 0.217 39 G C 0.417 175.321 174.900 0.007 0.000 1.001 39 G CA -0.059 45.044 45.100 0.005 0.000 0.627 39 G HN 0.822 nan 8.290 nan 0.000 0.501 40 A N 0.554 123.379 122.820 0.007 0.000 2.407 40 A HA 0.651 4.972 4.320 0.003 0.000 0.248 40 A C 0.582 178.175 177.584 0.015 0.000 1.082 40 A CA 1.328 53.372 52.037 0.013 0.000 0.785 40 A CB 0.337 19.345 19.000 0.012 0.000 1.020 40 A HN 0.747 nan 8.150 nan 0.000 0.489 41 T N 2.778 117.344 114.554 0.020 0.000 2.829 41 T HA 0.522 4.873 4.350 0.003 0.000 0.282 41 T C -0.280 174.437 174.700 0.028 0.000 0.990 41 T CA -0.123 61.989 62.100 0.020 0.000 1.028 41 T CB 0.790 69.669 68.868 0.018 0.000 0.951 41 T HN 0.554 nan 8.240 nan 0.000 0.460 42 I N 2.798 123.384 120.570 0.027 0.000 2.582 42 I HA 0.488 4.660 4.170 0.003 0.000 0.292 42 I C -1.277 174.858 176.117 0.030 0.000 1.066 42 I CA -0.899 60.422 61.300 0.035 0.000 1.053 42 I CB 2.190 40.209 38.000 0.033 0.000 1.241 42 I HN 0.665 nan 8.210 nan 0.000 0.421 43 Q N 5.433 125.253 119.800 0.034 0.000 2.353 43 Q HA 0.548 4.890 4.340 0.003 0.000 0.268 43 Q C -1.807 174.210 176.000 0.029 0.000 1.045 43 Q CA -0.678 55.140 55.803 0.025 0.000 0.811 43 Q CB 2.432 31.182 28.738 0.019 0.000 1.305 43 Q HN 0.579 nan 8.270 nan 0.000 0.447 44 V N 6.157 126.085 119.914 0.022 0.000 2.432 44 V HA 0.125 4.246 4.120 0.003 0.000 0.275 44 V C 0.808 176.912 176.094 0.017 0.000 1.043 44 V CA 0.051 62.364 62.300 0.022 0.000 0.925 44 V CB 1.071 32.905 31.823 0.018 0.000 0.985 44 V HN 0.905 nan 8.190 nan 0.000 0.466 45 L N 3.481 124.715 121.223 0.017 0.000 2.269 45 L HA 0.335 4.677 4.340 0.003 0.000 0.200 45 L C 0.639 177.515 176.870 0.009 0.000 1.069 45 L CA 0.690 55.536 54.840 0.011 0.000 0.804 45 L CB 0.146 42.209 42.059 0.008 0.000 0.987 45 L HN 0.715 nan 8.230 nan 0.000 0.468 46 E N -1.149 119.058 120.200 0.012 0.000 2.392 46 E HA 0.483 4.834 4.350 0.003 0.000 0.279 46 E C -1.454 175.153 176.600 0.012 0.000 0.964 46 E CA -0.600 55.806 56.400 0.010 0.000 0.777 46 E CB 1.987 31.691 29.700 0.008 0.000 1.249 46 E HN -0.161 nan 8.360 nan 0.000 0.449 51 G N -0.095 108.708 108.800 0.005 0.000 2.682 51 G HA2 0.835 4.796 3.960 0.003 0.000 0.303 51 G HA3 0.835 4.796 3.960 0.003 0.000 0.303 51 G C -3.131 171.774 174.900 0.009 0.000 1.341 51 G CA -0.020 45.084 45.100 0.007 0.000 0.784 51 G HN 0.469 nan 8.290 nan 0.000 0.497 52 P HA 0.562 nan 4.420 nan 0.000 0.279 52 P C -0.525 176.786 177.300 0.018 0.000 1.276 52 P CA -0.598 62.511 63.100 0.016 0.000 0.801 52 P CB 1.268 32.981 31.700 0.022 0.000 1.127 53 I N 0.615 121.198 120.570 0.021 0.000 2.474 53 I HA 0.159 4.331 4.170 0.003 0.000 0.287 53 I C 0.380 176.520 176.117 0.037 0.000 1.048 53 I CA -0.579 60.736 61.300 0.024 0.000 1.383 53 I CB 0.378 38.392 38.000 0.022 0.000 1.412 53 I HN 0.054 nan 8.210 nan 0.000 0.531 54 I N 7.232 127.823 120.570 0.035 0.000 2.321 54 I HA 0.402 4.574 4.170 0.003 0.000 0.291 54 I C 0.147 176.293 176.117 0.048 0.000 0.998 54 I CA -0.401 60.925 61.300 0.043 0.000 1.227 54 I CB 0.725 38.739 38.000 0.024 0.000 1.368 54 I HN 0.471 nan 8.210 nan 0.000 0.466 55 I N 2.000 122.618 120.570 0.079 0.000 2.957 55 I HA 0.751 4.922 4.170 0.003 0.000 0.310 55 I C -0.252 175.919 176.117 0.091 0.000 1.063 55 I CA -0.693 60.659 61.300 0.087 0.000 1.033 55 I CB 2.354 40.419 38.000 0.109 0.000 1.230 55 I HN 0.438 nan 8.210 nan 0.000 0.447 56 S N 2.781 118.526 115.700 0.075 0.000 2.561 56 S HA 0.753 5.224 4.470 0.003 0.000 0.303 56 S C -1.082 173.575 174.600 0.094 0.000 1.110 56 S CA -0.424 57.809 58.200 0.057 0.000 1.034 56 S CB 1.367 64.576 63.200 0.014 0.000 1.010 56 S HN 0.519 nan 8.310 nan 0.000 0.482 57 V N 3.935 123.934 119.914 0.142 0.000 2.577 57 V HA 0.677 4.798 4.120 0.003 0.000 0.303 57 V C 1.012 177.177 176.094 0.117 0.000 1.042 57 V CA -0.052 62.334 62.300 0.144 0.000 0.872 57 V CB 0.994 32.938 31.823 0.201 0.000 0.998 57 V HN 1.340 nan 8.190 nan 0.000 0.423 58 G N 3.303 112.145 108.800 0.070 0.000 2.225 58 G HA2 0.042 4.003 3.960 0.003 0.000 0.267 58 G HA3 0.042 4.003 3.960 0.003 0.000 0.267 58 G C 1.199 176.115 174.900 0.027 0.000 1.024 58 G CA 0.861 45.991 45.100 0.051 0.000 0.784 58 G HN 2.429 nan 8.290 nan 0.000 0.507 59 G N -3.268 105.540 108.800 0.013 0.000 2.179 59 G HA2 -0.020 3.942 3.960 0.003 0.000 0.260 59 G HA3 -0.020 3.942 3.960 0.003 0.000 0.260 59 G C 0.343 175.208 174.900 -0.058 0.000 0.977 59 G CA 0.611 45.702 45.100 -0.016 0.000 0.641 59 G HN 1.677 nan 8.290 nan 0.000 0.533 60 V N 0.952 120.818 119.914 -0.080 0.000 2.435 60 V HA 0.583 4.704 4.120 0.003 0.000 0.290 60 V C 0.722 176.574 176.094 -0.404 0.000 1.030 60 V CA -0.879 61.268 62.300 -0.255 0.000 0.881 60 V CB 1.622 33.274 31.823 -0.285 0.000 0.983 60 V HN 0.344 nan 8.190 nan 0.000 0.445 61 R N 3.438 123.666 120.500 -0.454 0.000 2.297 61 R HA 0.654 4.996 4.340 0.003 0.000 0.308 61 R C -1.393 174.572 176.300 -0.558 0.000 1.029 61 R CA -0.099 55.798 56.100 -0.339 0.000 0.929 61 R CB 1.001 31.198 30.300 -0.171 0.000 1.046 61 R HN 0.547 nan 8.270 nan 0.000 0.461 62 F N 0.259 120.208 119.950 -0.001 0.000 2.603 62 F HA 0.587 5.115 4.527 0.002 0.000 0.317 62 F C 0.040 175.839 175.800 -0.002 0.000 1.066 62 F CA -1.090 56.909 58.000 -0.002 0.000 0.941 62 F CB 1.746 40.745 39.000 -0.002 0.000 1.291 62 F HN 0.439 nan 8.300 nan 0.000 0.472 63 A N 2.383 125.330 122.820 0.212 0.000 2.317 63 A HA 0.814 5.136 4.320 0.003 0.000 0.327 63 A C -1.141 176.497 177.584 0.089 0.000 1.178 63 A CA -0.624 51.481 52.037 0.114 0.000 0.817 63 A CB 0.892 19.935 19.000 0.072 0.000 1.189 63 A HN 0.820 nan 8.150 nan 0.000 0.489 64 I N 1.736 122.339 120.570 0.055 0.000 2.619 64 I HA 0.640 4.812 4.170 0.003 0.000 0.292 64 I C 0.474 176.600 176.117 0.014 0.000 1.100 64 I CA -0.630 60.683 61.300 0.022 0.000 1.043 64 I CB 1.956 39.960 38.000 0.008 0.000 1.239 64 I HN 0.752 nan 8.210 nan 0.000 0.420 65 G N 3.728 112.530 108.800 0.003 0.000 2.503 65 G HA2 0.168 4.130 3.960 0.003 0.000 0.257 65 G HA3 0.168 4.130 3.960 0.003 0.000 0.257 65 G C 0.418 175.317 174.900 -0.001 0.000 1.214 65 G CA -0.466 44.635 45.100 0.002 0.000 0.839 65 G HN 0.615 nan 8.290 nan 0.000 0.559 66 K N 1.480 121.880 120.400 0.000 0.000 2.211 66 K HA -0.043 4.279 4.320 0.003 0.000 0.203 66 K C 2.764 179.362 176.600 -0.005 0.000 1.050 66 K CA 1.250 57.536 56.287 -0.001 0.000 0.945 66 K CB -0.549 31.951 32.500 0.001 0.000 0.732 66 K HN 0.711 nan 8.250 nan 0.000 0.451 67 G N 0.975 109.771 108.800 -0.007 0.000 2.511 67 G HA2 -0.239 3.722 3.960 0.003 0.000 0.216 67 G HA3 -0.239 3.722 3.960 0.003 0.000 0.216 67 G C 1.427 176.319 174.900 -0.014 0.000 1.218 67 G CA 0.998 46.092 45.100 -0.010 0.000 0.788 67 G HN 0.356 nan 8.290 nan 0.000 0.560 68 L N 1.491 122.704 121.223 -0.017 0.000 2.083 68 L HA 0.139 4.481 4.340 0.003 0.000 0.209 68 L C 3.084 179.941 176.870 -0.022 0.000 1.083 68 L CA 2.006 56.832 54.840 -0.024 0.000 0.752 68 L CB -0.771 41.270 42.059 -0.030 0.000 0.899 68 L HN 0.268 nan 8.230 nan 0.000 0.433 69 A N -0.780 122.031 122.820 -0.015 0.000 2.019 69 A HA -0.069 4.252 4.320 0.003 0.000 0.219 69 A C 2.275 179.853 177.584 -0.010 0.000 1.164 69 A CA 1.291 53.321 52.037 -0.011 0.000 0.644 69 A CB -1.379 17.619 19.000 -0.004 0.000 0.805 69 A HN 0.513 nan 8.150 nan 0.000 0.449 70 G N -0.794 108.000 108.800 -0.010 0.000 2.509 70 G HA2 -0.137 3.824 3.960 0.003 0.000 0.218 70 G HA3 -0.137 3.824 3.960 0.003 0.000 0.218 70 G C 1.555 176.449 174.900 -0.010 0.000 1.124 70 G CA 0.737 45.832 45.100 -0.008 0.000 0.776 70 G HN 0.541 nan 8.290 nan 0.000 0.547 71 R N -0.748 119.744 120.500 -0.014 0.000 2.276 71 R HA 0.187 4.529 4.340 0.003 0.000 0.196 71 R C 0.178 176.470 176.300 -0.015 0.000 0.961 71 R CA 0.001 56.092 56.100 -0.016 0.000 1.024 71 R CB 0.402 30.688 30.300 -0.022 0.000 0.940 71 R HN 0.206 nan 8.270 nan 0.000 0.480 72 V N 2.679 122.585 119.914 -0.014 0.000 2.334 72 V HA 0.224 4.346 4.120 0.003 0.000 0.267 72 V C -0.120 175.970 176.094 -0.007 0.000 1.040 72 V CA -0.439 61.853 62.300 -0.012 0.000 0.866 72 V CB 1.097 32.911 31.823 -0.014 0.000 1.019 72 V HN 0.144 nan 8.190 nan 0.000 0.468 73 M N 5.352 124.949 119.600 -0.006 0.000 2.146 73 M HA 0.453 4.935 4.480 0.003 0.000 0.357 73 M C -0.557 175.743 176.300 -0.001 0.000 1.261 73 M CA -0.166 55.133 55.300 -0.003 0.000 1.106 73 M CB 1.123 33.721 32.600 -0.002 0.000 1.612 73 M HN 0.316 nan 8.290 nan 0.000 0.470 74 V N 3.936 123.850 119.914 0.000 0.000 2.531 74 V HA 0.417 4.539 4.120 0.003 0.000 0.301 74 V C -0.122 175.974 176.094 0.003 0.000 1.034 74 V CA -0.943 61.359 62.300 0.002 0.000 0.865 74 V CB 2.073 33.898 31.823 0.004 0.000 0.995 74 V HN 0.795 nan 8.190 nan 0.000 0.424 75 R N 4.621 125.123 120.500 0.003 0.000 2.220 75 R HA 0.334 4.676 4.340 0.003 0.000 0.340 75 R C -0.085 176.218 176.300 0.004 0.000 1.076 75 R CA -0.142 55.960 56.100 0.003 0.000 0.920 75 R CB -0.032 30.269 30.300 0.003 0.000 1.062 75 R HN 0.645 nan 8.270 nan 0.000 0.469 76 K N 4.361 124.763 120.400 0.004 0.000 2.382 76 K HA 0.165 4.487 4.320 0.003 0.000 0.275 76 K C -0.089 176.514 176.600 0.005 0.000 1.009 76 K CA -0.105 56.185 56.287 0.005 0.000 0.970 76 K CB 0.673 33.175 32.500 0.004 0.000 0.934 76 K HN 0.420 nan 8.250 nan 0.000 0.479 77 L N 0.000 121.226 121.223 0.005 0.000 2.949 77 L HA 0.000 4.342 4.340 0.003 0.000 0.249 77 L CA 0.000 54.843 54.840 0.005 0.000 0.813 77 L CB 0.000 42.062 42.059 0.006 0.000 0.961 77 L HN 0.000 nan 8.230 nan 0.000 0.502