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_B DATA FIRST_RESID 3 DATA SEQUENCE MVVPLSEMGP GDKGIVVNIL GGHNARQKLV SMGLTPGATI QVLESHPMGP DATA SEQUENCE IIISVGGVRF AIGKGLAGRV MVRKL 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 3 M HA 0.000 nan 4.480 nan 0.000 0.000 3 M C 0.000 176.299 176.300 -0.002 0.000 0.000 3 M CA 0.000 55.299 55.300 -0.002 0.000 0.000 3 M CB 0.000 32.599 32.600 -0.002 0.000 0.000 4 V N 2.941 122.854 119.914 -0.003 0.000 2.461 4 V HA 0.560 4.681 4.120 0.001 0.000 0.275 4 V C 0.288 176.380 176.094 -0.004 0.000 1.047 4 V CA -0.556 61.742 62.300 -0.003 0.000 0.955 4 V CB 1.319 33.140 31.823 -0.003 0.000 0.988 4 V HN 0.205 nan 8.190 nan 0.000 0.471 5 V N 3.564 123.475 119.914 -0.004 0.000 3.078 5 V HA 0.770 4.891 4.120 0.001 0.000 0.311 5 V C -2.920 173.171 176.094 -0.006 0.000 1.138 5 V CA -2.869 59.428 62.300 -0.005 0.000 1.007 5 V CB 2.220 34.040 31.823 -0.005 0.000 1.045 5 V HN 0.632 nan 8.190 nan 0.000 0.432 6 P HA 0.274 nan 4.420 nan 0.000 0.275 6 P C 0.592 177.887 177.300 -0.008 0.000 1.227 6 P CA -0.341 62.755 63.100 -0.007 0.000 0.781 6 P CB 1.016 32.712 31.700 -0.006 0.000 0.906 7 L N 3.493 124.710 121.223 -0.009 0.000 2.127 7 L HA -0.211 4.129 4.340 0.001 0.000 0.211 7 L C 2.038 178.903 176.870 -0.009 0.000 1.089 7 L CA 2.453 57.288 54.840 -0.009 0.000 0.757 7 L CB -1.537 40.516 42.059 -0.011 0.000 0.899 7 L HN 0.424 nan 8.230 nan 0.000 0.434 8 S N -1.421 114.274 115.700 -0.008 0.000 2.440 8 S HA -0.179 4.292 4.470 0.001 0.000 0.238 8 S C 1.500 176.096 174.600 -0.008 0.000 1.010 8 S CA 1.375 59.571 58.200 -0.007 0.000 0.972 8 S CB -0.599 62.598 63.200 -0.004 0.000 0.774 8 S HN 0.725 nan 8.310 nan 0.000 0.501 9 E N 0.149 120.344 120.200 -0.008 0.000 2.498 9 E HA 0.294 4.645 4.350 0.001 0.000 0.203 9 E C -0.204 176.390 176.600 -0.010 0.000 1.013 9 E CA -0.237 56.159 56.400 -0.007 0.000 0.927 9 E CB 0.142 29.840 29.700 -0.004 0.000 1.012 9 E HN 0.575 nan 8.360 nan 0.000 0.482 10 M N 1.149 120.741 119.600 -0.013 0.000 2.235 10 M HA 0.224 4.705 4.480 0.001 0.000 0.351 10 M C 0.706 176.992 176.300 -0.023 0.000 1.178 10 M CA -0.161 55.130 55.300 -0.015 0.000 1.143 10 M CB 1.061 33.654 32.600 -0.012 0.000 1.530 10 M HN -0.003 nan 8.290 nan 0.000 0.461 11 G N 2.295 111.082 108.800 -0.023 0.000 2.531 11 G HA2 0.608 4.569 3.960 0.001 0.000 0.313 11 G HA3 0.608 4.569 3.960 0.001 0.000 0.313 11 G C -2.801 172.076 174.900 -0.037 0.000 1.238 11 G CA -1.411 43.668 45.100 -0.034 0.000 0.994 11 G HN 0.378 nan 8.290 nan 0.000 0.493 12 P HA 0.130 nan 4.420 nan 0.000 0.263 12 P C 0.898 178.183 177.300 -0.025 0.000 1.195 12 P CA 1.437 64.511 63.100 -0.044 0.000 0.762 12 P CB 0.882 32.551 31.700 -0.051 0.000 0.799 13 G N 2.613 111.401 108.800 -0.019 0.000 2.258 13 G HA2 -0.190 3.771 3.960 0.001 0.000 0.233 13 G HA3 -0.190 3.771 3.960 0.001 0.000 0.233 13 G C -0.091 174.804 174.900 -0.009 0.000 1.006 13 G CA -0.230 44.863 45.100 -0.012 0.000 0.620 13 G HN 0.506 nan 8.290 nan 0.000 0.511 14 D N 1.519 121.912 120.400 -0.011 0.000 2.424 14 D HA 0.528 5.168 4.640 0.001 0.000 0.244 14 D C 0.597 176.894 176.300 -0.005 0.000 1.134 14 D CA 0.586 54.582 54.000 -0.008 0.000 0.881 14 D CB 0.952 41.747 40.800 -0.010 0.000 1.191 14 D HN 0.412 nan 8.370 nan 0.000 0.445 15 K N 0.471 120.869 120.400 -0.003 0.000 2.328 15 K HA 0.792 5.113 4.320 0.001 0.000 0.246 15 K C 0.002 176.601 176.600 -0.000 0.000 0.955 15 K CA -0.920 55.367 56.287 -0.000 0.000 0.817 15 K CB 2.409 34.909 32.500 0.000 0.000 1.208 15 K HN 0.501 nan 8.250 nan 0.000 0.432 16 G N 1.106 109.906 108.800 0.001 0.000 2.550 16 G HA2 0.486 4.447 3.960 0.001 0.000 0.293 16 G HA3 0.486 4.447 3.960 0.001 0.000 0.293 16 G C -1.647 173.253 174.900 0.001 0.000 1.402 16 G CA -0.773 44.327 45.100 0.000 0.000 0.784 16 G HN 0.433 nan 8.290 nan 0.000 0.482 17 I N 0.798 121.367 120.570 -0.001 0.000 2.378 17 I HA 0.312 4.483 4.170 0.001 0.000 0.291 17 I C 0.221 176.336 176.117 -0.004 0.000 0.992 17 I CA -1.002 60.297 61.300 -0.001 0.000 1.154 17 I CB 2.048 40.047 38.000 -0.001 0.000 1.315 17 I HN 0.145 nan 8.210 nan 0.000 0.448 18 V N 7.083 126.994 119.914 -0.006 0.000 2.540 18 V HA -0.047 4.074 4.120 0.001 0.000 0.297 18 V C 1.040 177.129 176.094 -0.009 0.000 1.024 18 V CA 0.251 62.545 62.300 -0.010 0.000 1.105 18 V CB 0.984 32.798 31.823 -0.015 0.000 0.938 18 V HN 0.736 nan 8.190 nan 0.000 0.482 19 V N 1.117 121.025 119.914 -0.009 0.000 3.635 19 V HA 0.466 4.587 4.120 0.001 0.000 0.266 19 V C 0.445 176.534 176.094 -0.009 0.000 1.316 19 V CA 0.389 62.684 62.300 -0.008 0.000 1.060 19 V CB 0.124 31.943 31.823 -0.006 0.000 0.820 19 V HN 0.780 nan 8.190 nan 0.000 0.447 20 N N -0.383 118.311 118.700 -0.011 0.000 2.555 20 N HA 0.531 5.272 4.740 0.001 0.000 0.265 20 N C -1.876 173.624 175.510 -0.016 0.000 1.135 20 N CA -0.470 52.573 53.050 -0.012 0.000 0.925 20 N CB 2.066 40.548 38.487 -0.009 0.000 1.662 20 N HN 0.068 nan 8.380 nan 0.000 0.489 21 I N 2.985 123.544 120.570 -0.018 0.000 2.406 21 I HA 0.437 4.608 4.170 0.001 0.000 0.290 21 I C -0.296 175.810 176.117 -0.019 0.000 0.999 21 I CA -0.527 60.759 61.300 -0.024 0.000 1.124 21 I CB 1.164 39.144 38.000 -0.033 0.000 1.289 21 I HN 0.499 nan 8.210 nan 0.000 0.441 22 L N 4.936 126.148 121.223 -0.018 0.000 2.357 22 L HA 0.895 5.236 4.340 0.001 0.000 0.273 22 L C 0.715 177.576 176.870 -0.015 0.000 1.080 22 L CA -0.267 54.566 54.840 -0.013 0.000 0.803 22 L CB 1.409 43.462 42.059 -0.010 0.000 1.174 22 L HN 0.848 nan 8.230 nan 0.000 0.443 23 G N 0.779 109.574 108.800 -0.009 0.000 2.462 23 G HA2 0.176 4.137 3.960 0.001 0.000 0.685 23 G HA3 0.176 4.137 3.960 0.001 0.000 0.685 23 G C -0.379 174.521 174.900 0.001 0.000 1.295 23 G CA -0.567 44.529 45.100 -0.006 0.000 0.941 23 G HN 0.941 nan 8.290 nan 0.000 0.554 24 G N -1.865 106.941 108.800 0.010 0.000 2.494 24 G HA2 0.477 4.438 3.960 0.001 0.000 0.270 24 G HA3 0.477 4.438 3.960 0.001 0.000 0.270 24 G C 0.868 175.794 174.900 0.044 0.000 1.423 24 G CA 0.949 46.070 45.100 0.036 0.000 1.055 24 G HN 1.388 nan 8.290 nan 0.000 0.536 25 H N -0.805 118.259 119.070 -0.011 0.000 2.423 25 H HA -0.066 4.490 4.556 0.001 0.000 0.297 25 H C 2.260 177.579 175.328 -0.014 0.000 1.075 25 H CA 1.962 58.003 56.048 -0.012 0.000 1.342 25 H CB -0.015 29.741 29.762 -0.010 0.000 1.395 25 H HN 0.466 nan 8.280 nan 0.000 0.530 26 N N 0.203 118.925 118.700 0.037 0.000 2.043 26 N HA -0.192 4.548 4.740 0.001 0.000 0.193 26 N C 2.014 177.481 175.510 -0.073 0.000 1.037 26 N CA 1.496 54.538 53.050 -0.013 0.000 0.851 26 N CB -0.238 38.263 38.487 0.022 0.000 1.027 26 N HN 0.479 nan 8.380 nan 0.000 0.422 27 A N 1.498 124.284 122.820 -0.056 0.000 1.902 27 A HA -0.102 4.219 4.320 0.001 0.000 0.217 27 A C 2.324 179.848 177.584 -0.100 0.000 1.181 27 A CA 1.062 53.061 52.037 -0.063 0.000 0.623 27 A CB -0.510 18.466 19.000 -0.040 0.000 0.818 27 A HN 0.370 nan 8.150 nan 0.000 0.443 28 R N -0.934 119.487 120.500 -0.132 0.000 2.096 28 R HA -0.114 4.227 4.340 0.001 0.000 0.235 28 R C 2.627 178.808 176.300 -0.199 0.000 1.127 28 R CA 1.573 57.579 56.100 -0.157 0.000 0.968 28 R CB -0.372 29.828 30.300 -0.167 0.000 0.861 28 R HN 0.612 nan 8.270 nan 0.000 0.440 29 Q N 0.568 120.203 119.800 -0.275 0.000 2.079 29 Q HA -0.156 4.185 4.340 0.001 0.000 0.200 29 Q C 1.995 177.909 176.000 -0.144 0.000 0.974 29 Q CA 1.714 57.379 55.803 -0.231 0.000 0.840 29 Q CB -0.256 28.335 28.738 -0.246 0.000 0.898 29 Q HN 0.237 nan 8.270 nan 0.000 0.430 30 K N 0.851 121.178 120.400 -0.121 0.000 2.032 30 K HA -0.038 4.282 4.320 0.001 0.000 0.209 30 K C 1.883 178.405 176.600 -0.130 0.000 1.048 30 K CA 1.489 57.714 56.287 -0.102 0.000 0.927 30 K CB -0.586 31.867 32.500 -0.078 0.000 0.712 30 K HN 0.362 nan 8.250 nan 0.000 0.441 31 L N -0.436 120.710 121.223 -0.128 0.000 2.072 31 L HA -0.088 4.252 4.340 0.001 0.000 0.205 31 L C 2.305 179.077 176.870 -0.163 0.000 1.079 31 L CA 0.761 55.518 54.840 -0.138 0.000 0.752 31 L CB -0.424 41.573 42.059 -0.104 0.000 0.906 31 L HN 0.041 nan 8.230 nan 0.000 0.436 32 V N -0.156 119.673 119.914 -0.142 0.000 2.594 32 V HA -0.251 3.870 4.120 0.001 0.000 0.253 32 V C 2.612 178.613 176.094 -0.156 0.000 1.069 32 V CA 1.992 64.214 62.300 -0.130 0.000 1.082 32 V CB -0.137 31.624 31.823 -0.103 0.000 0.680 32 V HN 0.689 nan 8.190 nan 0.000 0.469 33 S N -0.886 114.709 115.700 -0.176 0.000 2.507 33 S HA -0.056 4.414 4.470 0.001 0.000 0.235 33 S C 1.464 175.820 174.600 -0.406 0.000 0.988 33 S CA 1.318 59.402 58.200 -0.193 0.000 0.944 33 S CB -0.371 62.748 63.200 -0.136 0.000 0.762 33 S HN 0.620 nan 8.310 nan 0.000 0.526 34 M N 0.712 119.977 119.600 -0.558 0.000 2.576 34 M HA 0.354 4.834 4.480 0.001 0.000 0.322 34 M C 1.288 177.203 176.300 -0.642 0.000 1.184 34 M CA 0.314 54.914 55.300 -1.167 0.000 0.967 34 M CB 0.778 32.817 32.600 -0.934 0.000 1.372 34 M HN 0.490 nan 8.290 nan 0.000 0.509 35 G N 1.367 109.988 108.800 -0.298 0.000 2.184 35 G HA2 -0.259 3.701 3.960 0.001 0.000 0.264 35 G HA3 -0.259 3.701 3.960 0.001 0.000 0.264 35 G C 0.030 174.878 174.900 -0.087 0.000 0.975 35 G CA -0.111 44.924 45.100 -0.108 0.000 0.642 35 G HN 0.458 nan 8.290 nan 0.000 0.536 36 L N 1.809 122.957 121.223 -0.125 0.000 2.356 36 L HA 0.583 4.923 4.340 0.001 0.000 0.282 36 L C 0.624 177.452 176.870 -0.070 0.000 1.132 36 L CA 0.223 55.013 54.840 -0.084 0.000 0.923 36 L CB 1.042 43.045 42.059 -0.093 0.000 1.278 36 L HN 0.214 nan 8.230 nan 0.000 0.436 37 T N 2.844 117.369 114.554 -0.048 0.000 2.900 37 T HA 0.490 4.841 4.350 0.001 0.000 0.303 37 T C -2.732 171.953 174.700 -0.025 0.000 1.142 37 T CA -1.885 60.191 62.100 -0.039 0.000 1.007 37 T CB 2.084 70.930 68.868 -0.037 0.000 1.156 37 T HN 0.043 nan 8.240 nan 0.000 0.490 38 P HA 0.265 nan 4.420 nan 0.000 0.261 38 P C 0.837 178.131 177.300 -0.010 0.000 1.183 38 P CA 1.447 64.538 63.100 -0.014 0.000 0.761 38 P CB 0.239 31.933 31.700 -0.011 0.000 0.785 39 G N 2.075 110.870 108.800 -0.007 0.000 2.232 39 G HA2 -0.166 3.794 3.960 0.001 0.000 0.226 39 G HA3 -0.166 3.794 3.960 0.001 0.000 0.226 39 G C 0.438 175.337 174.900 -0.002 0.000 0.996 39 G CA -0.056 45.042 45.100 -0.004 0.000 0.626 39 G HN 0.837 nan 8.290 nan 0.000 0.509 40 A N 0.540 123.358 122.820 -0.004 0.000 2.445 40 A HA 0.619 4.939 4.320 0.001 0.000 0.242 40 A C 0.643 178.230 177.584 0.004 0.000 1.075 40 A CA 1.347 53.385 52.037 0.001 0.000 0.777 40 A CB 0.300 19.298 19.000 -0.003 0.000 1.013 40 A HN 0.751 nan 8.150 nan 0.000 0.493 41 T N 2.048 116.608 114.554 0.010 0.000 2.799 41 T HA 0.497 4.847 4.350 0.001 0.000 0.286 41 T C -0.349 174.362 174.700 0.018 0.000 0.973 41 T CA 0.227 62.334 62.100 0.011 0.000 1.035 41 T CB 0.493 69.367 68.868 0.010 0.000 0.932 41 T HN 0.552 nan 8.240 nan 0.000 0.469 42 I N 2.718 123.297 120.570 0.015 0.000 2.608 42 I HA 0.502 4.673 4.170 0.001 0.000 0.295 42 I C -0.834 175.292 176.117 0.016 0.000 1.049 42 I CA -0.576 60.738 61.300 0.022 0.000 1.063 42 I CB 2.083 40.094 38.000 0.018 0.000 1.248 42 I HN 0.545 nan 8.210 nan 0.000 0.424 43 Q N 5.578 125.390 119.800 0.020 0.000 2.337 43 Q HA 0.590 4.931 4.340 0.001 0.000 0.270 43 Q C -1.883 174.122 176.000 0.009 0.000 1.043 43 Q CA -0.835 54.974 55.803 0.010 0.000 0.794 43 Q CB 2.151 30.893 28.738 0.007 0.000 1.281 43 Q HN 0.593 nan 8.270 nan 0.000 0.446 44 V N 6.130 126.044 119.914 -0.001 0.000 2.498 44 V HA 0.121 4.241 4.120 0.001 0.000 0.279 44 V C 0.833 176.916 176.094 -0.018 0.000 1.048 44 V CA 0.142 62.437 62.300 -0.009 0.000 0.967 44 V CB 1.124 32.935 31.823 -0.020 0.000 0.988 44 V HN 0.901 nan 8.190 nan 0.000 0.473 45 L N 2.833 124.043 121.223 -0.020 0.000 2.362 45 L HA 0.425 4.766 4.340 0.001 0.000 0.204 45 L C 0.850 177.693 176.870 -0.045 0.000 1.060 45 L CA 0.561 55.386 54.840 -0.024 0.000 0.827 45 L CB 0.367 42.417 42.059 -0.015 0.000 1.027 45 L HN 0.679 nan 8.230 nan 0.000 0.474 46 E N -0.501 119.658 120.200 -0.069 0.000 2.335 46 E HA 0.362 4.713 4.350 0.001 0.000 0.280 46 E C -1.511 174.969 176.600 -0.200 0.000 0.918 46 E CA -0.201 56.113 56.400 -0.144 0.000 0.765 46 E CB 2.301 31.946 29.700 -0.092 0.000 1.218 46 E HN -0.128 nan 8.360 nan 0.000 0.425 47 S N 2.905 118.389 115.700 -0.360 0.000 2.649 47 S HA 0.437 4.908 4.470 0.001 0.000 0.274 47 S C -1.835 172.503 174.600 -0.437 0.000 1.176 47 S CA -0.498 57.531 58.200 -0.284 0.000 0.988 47 S CB 0.535 63.653 63.200 -0.135 0.000 1.071 47 S HN 0.584 nan 8.310 nan 0.000 0.478 48 H N 2.796 121.870 119.070 0.006 0.000 2.771 48 H HA 0.428 4.984 4.556 0.000 0.000 0.367 48 H C -1.759 173.572 175.328 0.005 0.000 1.172 48 H CA -1.893 54.158 56.048 0.005 0.000 1.186 48 H CB 1.108 30.872 29.762 0.005 0.000 1.790 48 H HN 0.280 nan 8.280 nan 0.000 0.556 49 P HA -0.311 nan 4.420 nan 0.000 0.225 49 P C 1.148 178.483 177.300 0.058 0.000 1.154 49 P CA 1.943 65.084 63.100 0.069 0.000 0.933 49 P CB 0.226 31.959 31.700 0.055 0.000 0.790 50 M N -3.455 116.187 119.600 0.070 0.000 2.571 50 M HA 0.272 4.753 4.480 0.001 0.000 0.259 50 M C 1.109 177.437 176.300 0.048 0.000 1.205 50 M CA 0.984 56.312 55.300 0.047 0.000 1.138 50 M CB -0.600 32.023 32.600 0.039 0.000 1.329 50 M HN 0.051 nan 8.290 nan 0.000 0.503 51 G N 1.788 110.628 108.800 0.067 0.000 2.796 51 G HA2 -0.127 3.834 3.960 0.001 0.000 0.571 51 G HA3 -0.127 3.834 3.960 0.001 0.000 0.571 51 G C -2.487 172.448 174.900 0.059 0.000 1.370 51 G CA -0.779 44.353 45.100 0.053 0.000 0.856 51 G HN 0.249 nan 8.290 nan 0.000 0.538 52 P HA 0.524 nan 4.420 nan 0.000 0.274 52 P C 0.092 177.411 177.300 0.032 0.000 1.246 52 P CA -0.355 62.768 63.100 0.038 0.000 0.795 52 P CB 0.612 32.336 31.700 0.039 0.000 1.006 53 I N 1.469 122.050 120.570 0.018 0.000 2.428 53 I HA 0.194 4.365 4.170 0.001 0.000 0.289 53 I C 0.566 176.693 176.117 0.017 0.000 1.019 53 I CA -0.727 60.573 61.300 0.001 0.000 1.351 53 I CB 0.568 38.565 38.000 -0.005 0.000 1.412 53 I HN 0.077 nan 8.210 nan 0.000 0.513 54 I N 7.263 127.835 120.570 0.004 0.000 2.315 54 I HA 0.400 4.570 4.170 0.001 0.000 0.291 54 I C 0.127 176.256 176.117 0.021 0.000 1.006 54 I CA -0.298 61.014 61.300 0.020 0.000 1.265 54 I CB 0.720 38.724 38.000 0.007 0.000 1.387 54 I HN 0.490 nan 8.210 nan 0.000 0.475 55 I N 2.264 122.868 120.570 0.056 0.000 3.002 55 I HA 0.755 4.926 4.170 0.001 0.000 0.310 55 I C -0.322 175.843 176.117 0.079 0.000 1.087 55 I CA -0.702 60.636 61.300 0.065 0.000 1.017 55 I CB 2.403 40.452 38.000 0.082 0.000 1.226 55 I HN 0.439 nan 8.210 nan 0.000 0.443 56 S N 2.854 118.594 115.700 0.066 0.000 2.561 56 S HA 0.751 5.221 4.470 0.001 0.000 0.303 56 S C -1.161 173.492 174.600 0.088 0.000 1.110 56 S CA -0.425 57.810 58.200 0.059 0.000 1.034 56 S CB 1.451 64.659 63.200 0.012 0.000 1.010 56 S HN 0.541 nan 8.310 nan 0.000 0.482 57 V N 4.129 124.128 119.914 0.142 0.000 2.483 57 V HA 0.665 4.786 4.120 0.001 0.000 0.297 57 V C 1.061 177.224 176.094 0.115 0.000 1.027 57 V CA -0.047 62.333 62.300 0.133 0.000 0.855 57 V CB 0.839 32.764 31.823 0.170 0.000 0.995 57 V HN 1.387 nan 8.190 nan 0.000 0.424 58 G N 3.473 112.312 108.800 0.065 0.000 2.283 58 G HA2 0.031 3.991 3.960 0.001 0.000 0.280 58 G HA3 0.031 3.991 3.960 0.001 0.000 0.280 58 G C 1.208 176.126 174.900 0.031 0.000 1.029 58 G CA 0.870 45.998 45.100 0.047 0.000 0.840 58 G HN 2.388 nan 8.290 nan 0.000 0.505 59 G N -3.343 105.469 108.800 0.019 0.000 2.179 59 G HA2 -0.029 3.931 3.960 0.001 0.000 0.260 59 G HA3 -0.029 3.931 3.960 0.001 0.000 0.260 59 G C 0.356 175.232 174.900 -0.040 0.000 0.977 59 G CA 0.613 45.709 45.100 -0.007 0.000 0.641 59 G HN 1.699 nan 8.290 nan 0.000 0.533 60 V N 0.983 120.870 119.914 -0.045 0.000 2.435 60 V HA 0.587 4.707 4.120 0.001 0.000 0.290 60 V C 0.782 176.680 176.094 -0.326 0.000 1.030 60 V CA -0.938 61.247 62.300 -0.191 0.000 0.881 60 V CB 1.583 33.290 31.823 -0.194 0.000 0.983 60 V HN 0.361 nan 8.190 nan 0.000 0.445 61 R N 3.250 123.497 120.500 -0.420 0.000 2.357 61 R HA 0.664 5.004 4.340 0.001 0.000 0.296 61 R C -1.385 174.539 176.300 -0.626 0.000 1.052 61 R CA -0.062 55.833 56.100 -0.342 0.000 0.988 61 R CB 0.859 31.046 30.300 -0.188 0.000 1.025 61 R HN 0.548 nan 8.270 nan 0.000 0.469 62 F N -0.013 119.933 119.950 -0.007 0.000 2.613 62 F HA 0.509 5.037 4.527 0.001 0.000 0.310 62 F C -0.297 175.499 175.800 -0.006 0.000 1.085 62 F CA -1.013 56.983 58.000 -0.006 0.000 0.945 62 F CB 1.937 40.932 39.000 -0.008 0.000 1.298 62 F HN 0.477 nan 8.300 nan 0.000 0.455 63 A N 3.076 126.021 122.820 0.210 0.000 2.271 63 A HA 0.753 5.074 4.320 0.001 0.000 0.317 63 A C -1.069 176.573 177.584 0.096 0.000 1.245 63 A CA -0.526 51.578 52.037 0.113 0.000 0.857 63 A CB 0.530 19.576 19.000 0.076 0.000 1.175 63 A HN 0.794 nan 8.150 nan 0.000 0.512 64 I N 2.543 123.150 120.570 0.062 0.000 2.474 64 I HA 0.639 4.809 4.170 0.001 0.000 0.294 64 I C 0.760 176.888 176.117 0.019 0.000 1.005 64 I CA -0.538 60.779 61.300 0.027 0.000 1.113 64 I CB 1.649 39.654 38.000 0.008 0.000 1.289 64 I HN 0.699 nan 8.210 nan 0.000 0.436 65 G N 5.112 113.919 108.800 0.011 0.000 2.544 65 G HA2 0.094 4.054 3.960 0.001 0.000 0.242 65 G HA3 0.094 4.054 3.960 0.001 0.000 0.242 65 G C 0.560 175.463 174.900 0.006 0.000 1.247 65 G CA -0.381 44.725 45.100 0.010 0.000 0.840 65 G HN 0.707 nan 8.290 nan 0.000 0.578 66 K N 1.521 121.926 120.400 0.009 0.000 2.097 66 K HA -0.093 4.227 4.320 0.001 0.000 0.206 66 K C 2.632 179.233 176.600 0.001 0.000 1.049 66 K CA 1.392 57.682 56.287 0.006 0.000 0.933 66 K CB -0.535 31.971 32.500 0.011 0.000 0.717 66 K HN 0.554 nan 8.250 nan 0.000 0.442 67 G N 1.431 110.231 108.800 0.001 0.000 2.414 67 G HA2 -0.233 3.727 3.960 0.001 0.000 0.215 67 G HA3 -0.233 3.727 3.960 0.001 0.000 0.215 67 G C 1.517 176.413 174.900 -0.007 0.000 1.188 67 G CA 0.443 45.542 45.100 -0.002 0.000 0.783 67 G HN 0.219 nan 8.290 nan 0.000 0.537 68 L N 1.511 122.728 121.223 -0.010 0.000 2.083 68 L HA 0.122 4.463 4.340 0.001 0.000 0.209 68 L C 3.010 179.868 176.870 -0.020 0.000 1.083 68 L CA 1.992 56.821 54.840 -0.018 0.000 0.752 68 L CB -0.660 41.385 42.059 -0.023 0.000 0.899 68 L HN 0.246 nan 8.230 nan 0.000 0.433 69 A N -0.789 122.022 122.820 -0.015 0.000 2.019 69 A HA -0.036 4.285 4.320 0.001 0.000 0.219 69 A C 2.228 179.804 177.584 -0.013 0.000 1.164 69 A CA 1.224 53.252 52.037 -0.015 0.000 0.644 69 A CB -1.336 17.659 19.000 -0.009 0.000 0.805 69 A HN 0.513 nan 8.150 nan 0.000 0.449 70 G N -1.054 107.740 108.800 -0.010 0.000 2.679 70 G HA2 -0.084 3.877 3.960 0.001 0.000 0.212 70 G HA3 -0.084 3.877 3.960 0.001 0.000 0.212 70 G C 1.399 176.292 174.900 -0.011 0.000 1.137 70 G CA 0.151 45.245 45.100 -0.009 0.000 0.787 70 G HN 0.439 nan 8.290 nan 0.000 0.534 71 R N -0.169 120.322 120.500 -0.015 0.000 2.297 71 R HA 0.134 4.474 4.340 0.001 0.000 0.197 71 R C -0.113 176.175 176.300 -0.020 0.000 0.943 71 R CA 0.098 56.188 56.100 -0.017 0.000 1.038 71 R CB 0.294 30.580 30.300 -0.022 0.000 0.957 71 R HN 0.251 nan 8.270 nan 0.000 0.484 72 V N 2.392 122.294 119.914 -0.020 0.000 2.384 72 V HA 0.356 4.477 4.120 0.001 0.000 0.287 72 V C 0.050 176.135 176.094 -0.015 0.000 1.020 72 V CA -0.455 61.832 62.300 -0.021 0.000 0.850 72 V CB 1.752 33.560 31.823 -0.025 0.000 0.987 72 V HN 0.031 nan 8.190 nan 0.000 0.436 73 M N 5.021 124.612 119.600 -0.014 0.000 2.268 73 M HA 0.666 5.146 4.480 0.001 0.000 0.344 73 M C -1.015 175.279 176.300 -0.010 0.000 1.106 73 M CA -0.585 54.708 55.300 -0.010 0.000 1.010 73 M CB 2.066 34.661 32.600 -0.009 0.000 1.649 73 M HN 0.379 nan 8.290 nan 0.000 0.443 74 V N 2.176 122.085 119.914 -0.008 0.000 2.656 74 V HA 0.505 4.626 4.120 0.001 0.000 0.307 74 V C -0.498 175.593 176.094 -0.005 0.000 1.051 74 V CA -0.874 61.422 62.300 -0.007 0.000 0.893 74 V CB 2.068 33.887 31.823 -0.006 0.000 0.999 74 V HN 0.752 nan 8.190 nan 0.000 0.426 75 R N 3.771 124.268 120.500 -0.004 0.000 2.242 75 R HA 0.296 4.636 4.340 0.001 0.000 0.334 75 R C -0.005 176.293 176.300 -0.003 0.000 1.071 75 R CA 0.025 56.123 56.100 -0.003 0.000 0.922 75 R CB 0.052 30.351 30.300 -0.003 0.000 1.023 75 R HN 0.643 nan 8.270 nan 0.000 0.458 76 K N 4.054 124.452 120.400 -0.003 0.000 2.436 76 K HA 0.108 4.429 4.320 0.001 0.000 0.275 76 K C -0.191 176.408 176.600 -0.002 0.000 0.999 76 K CA 0.130 56.415 56.287 -0.002 0.000 0.980 76 K CB 0.526 33.024 32.500 -0.003 0.000 0.919 76 K HN 0.491 nan 8.250 nan 0.000 0.484 77 L N 0.000 121.222 121.223 -0.001 0.000 2.949 77 L HA 0.000 4.341 4.340 0.001 0.000 0.249 77 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 77 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 77 L HN 0.000 nan 8.230 nan 0.000 0.502