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 1vqn_1_X DATA FIRST_RESID 7 DATA SEQUENCE ERVVTIPLRD ARAEPNHKRA DKAMILIREH LAKHFSVDED AVRLDPSINE DATA SEQUENCE AAWARGRANT PSKIRVRAAR FEEEGEAIVE AE 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.721 176.600 0.201 0.000 1.382 7 E CA 0.000 56.529 56.400 0.215 0.000 0.976 7 E CB 0.000 29.778 29.700 0.130 0.000 0.812 8 R N 2.726 123.375 120.500 0.249 0.000 2.690 8 R HA 0.486 4.826 4.340 0.000 0.000 0.269 8 R C -1.982 174.437 176.300 0.197 0.000 1.037 8 R CA -0.668 55.550 56.100 0.198 0.000 0.877 8 R CB 1.664 32.070 30.300 0.177 0.000 1.255 8 R HN 0.247 nan 8.270 nan 0.000 0.467 9 V N 3.263 123.252 119.914 0.124 0.000 2.370 9 V HA 0.473 4.593 4.120 0.000 0.000 0.279 9 V C -0.361 175.788 176.094 0.092 0.000 1.029 9 V CA -0.424 61.934 62.300 0.095 0.000 0.870 9 V CB 1.412 33.267 31.823 0.054 0.000 0.984 9 V HN 0.478 nan 8.190 nan 0.000 0.451 10 V N 3.609 123.583 119.914 0.100 0.000 2.914 10 V HA 0.530 4.650 4.120 0.000 0.000 0.314 10 V C 0.061 176.155 176.094 -0.001 0.000 1.084 10 V CA -0.594 61.751 62.300 0.074 0.000 0.963 10 V CB 2.654 34.581 31.823 0.175 0.000 1.025 10 V HN 0.828 nan 8.190 nan 0.000 0.432 11 T N 5.246 119.776 114.554 -0.041 0.000 2.756 11 T HA 0.524 4.874 4.350 0.000 0.000 0.290 11 T C -0.357 174.228 174.700 -0.192 0.000 0.985 11 T CA -0.222 61.828 62.100 -0.083 0.000 0.955 11 T CB 0.349 69.187 68.868 -0.050 0.000 0.930 11 T HN 0.296 nan 8.240 nan 0.000 0.451 12 I N 6.638 127.056 120.570 -0.254 0.000 2.304 12 I HA 0.311 4.481 4.170 0.000 0.000 0.291 12 I C -2.097 173.899 176.117 -0.202 0.000 1.018 12 I CA -3.747 57.306 61.300 -0.412 0.000 1.260 12 I CB 0.623 38.387 38.000 -0.394 0.000 1.390 12 I HN 0.306 nan 8.210 nan 0.000 0.475 13 P HA 0.285 nan 4.420 nan 0.000 0.286 13 P C -0.073 177.205 177.300 -0.037 0.000 1.269 13 P CA -0.284 62.785 63.100 -0.052 0.000 0.787 13 P CB 1.602 33.300 31.700 -0.004 0.000 0.920 14 L N 3.468 124.669 121.223 -0.037 0.000 2.910 14 L HA 0.250 4.590 4.340 0.000 0.000 0.252 14 L C 2.268 179.121 176.870 -0.027 0.000 1.195 14 L CA -0.259 54.561 54.840 -0.033 0.000 1.003 14 L CB -0.343 41.686 42.059 -0.050 0.000 1.328 14 L HN 0.315 nan 8.230 nan 0.000 0.540 15 R N -0.961 119.529 120.500 -0.017 0.000 2.193 15 R HA -0.125 4.215 4.340 0.000 0.000 0.229 15 R C 0.630 176.922 176.300 -0.013 0.000 1.110 15 R CA 1.264 57.354 56.100 -0.015 0.000 0.988 15 R CB -0.452 29.844 30.300 -0.008 0.000 0.871 15 R HN 0.186 nan 8.270 nan 0.000 0.458 16 D N 1.197 121.594 120.400 -0.005 0.000 2.378 16 D HA 0.025 4.665 4.640 0.000 0.000 0.227 16 D C 1.540 177.830 176.300 -0.017 0.000 1.012 16 D CA 0.986 54.984 54.000 -0.004 0.000 0.905 16 D CB 0.278 41.085 40.800 0.010 0.000 0.895 16 D HN 0.462 nan 8.370 nan 0.000 0.532 17 A N 0.544 123.345 122.820 -0.031 0.000 2.066 17 A HA -0.095 4.225 4.320 0.000 0.000 0.218 17 A C 2.058 179.611 177.584 -0.052 0.000 1.157 17 A CA 0.441 52.448 52.037 -0.051 0.000 0.670 17 A CB -0.219 18.738 19.000 -0.072 0.000 0.804 17 A HN 0.088 nan 8.150 nan 0.000 0.453 18 R N -0.314 120.163 120.500 -0.039 0.000 2.293 18 R HA -0.050 4.290 4.340 0.000 0.000 0.219 18 R C 2.087 178.371 176.300 -0.027 0.000 1.091 18 R CA 0.824 56.904 56.100 -0.034 0.000 1.004 18 R CB -0.321 29.964 30.300 -0.024 0.000 0.865 18 R HN 0.514 nan 8.270 nan 0.000 0.469 19 A N 0.816 123.621 122.820 -0.025 0.000 2.014 19 A HA -0.083 4.237 4.320 0.000 0.000 0.218 19 A C 0.954 178.523 177.584 -0.026 0.000 1.163 19 A CA 0.440 52.466 52.037 -0.019 0.000 0.652 19 A CB 0.023 19.014 19.000 -0.014 0.000 0.808 19 A HN 0.171 nan 8.150 nan 0.000 0.449 20 E N 0.589 120.764 120.200 -0.042 0.000 2.318 20 E HA 0.369 4.719 4.350 0.000 0.000 0.265 20 E C -2.505 174.055 176.600 -0.065 0.000 1.069 20 E CA -2.510 53.855 56.400 -0.058 0.000 0.893 20 E CB 0.555 30.206 29.700 -0.082 0.000 1.076 20 E HN 0.118 nan 8.360 nan 0.000 0.414 21 P HA -0.017 nan 4.420 nan 0.000 0.266 21 P C -0.170 177.079 177.300 -0.085 0.000 1.195 21 P CA 0.001 63.077 63.100 -0.041 0.000 0.768 21 P CB 0.572 32.278 31.700 0.009 0.000 0.838 22 N N 1.779 120.482 118.700 0.005 0.000 2.137 22 N HA -0.193 4.547 4.740 0.000 0.000 0.190 22 N C 1.586 177.085 175.510 -0.018 0.000 1.017 22 N CA 1.382 54.427 53.050 -0.008 0.000 0.859 22 N CB -0.888 37.614 38.487 0.025 0.000 1.002 22 N HN 0.665 nan 8.380 nan 0.000 0.428 23 H N -0.086 118.960 119.070 -0.039 0.000 2.563 23 H HA 0.156 4.712 4.556 0.000 0.000 0.272 23 H C 0.064 175.358 175.328 -0.057 0.000 1.005 23 H CA 0.600 56.625 56.048 -0.038 0.000 1.171 23 H CB -0.015 29.739 29.762 -0.014 0.000 1.351 23 H HN 0.206 nan 8.280 nan 0.000 0.602 24 K N 0.547 120.687 120.400 -0.432 0.000 2.564 24 K HA 0.247 4.567 4.320 0.000 0.000 0.201 24 K C 1.487 177.913 176.600 -0.290 0.000 1.086 24 K CA -0.313 55.754 56.287 -0.368 0.000 1.062 24 K CB 0.909 33.153 32.500 -0.427 0.000 0.849 24 K HN 0.030 nan 8.250 nan 0.000 0.529 25 R N 1.118 121.464 120.500 -0.258 0.000 2.117 25 R HA -0.139 4.201 4.340 0.000 0.000 0.243 25 R C 2.272 178.387 176.300 -0.308 0.000 1.143 25 R CA 1.717 57.681 56.100 -0.227 0.000 0.968 25 R CB -0.450 29.744 30.300 -0.177 0.000 0.863 25 R HN 0.214 nan 8.270 nan 0.000 0.444 26 A N 1.792 124.312 122.820 -0.500 0.000 1.892 26 A HA -0.265 4.055 4.320 0.000 0.000 0.218 26 A C 1.527 178.770 177.584 -0.568 0.000 1.188 26 A CA 2.239 53.794 52.037 -0.804 0.000 0.631 26 A CB -0.634 17.320 19.000 -1.743 0.000 0.822 26 A HN 0.291 nan 8.150 nan 0.000 0.447 27 D N -0.691 119.470 120.400 -0.398 0.000 2.104 27 D HA -0.149 4.491 4.640 0.000 0.000 0.194 27 D C 1.939 178.200 176.300 -0.065 0.000 0.994 27 D CA 1.691 55.642 54.000 -0.082 0.000 0.830 27 D CB -0.166 40.626 40.800 -0.013 0.000 0.959 27 D HN 0.375 nan 8.370 nan 0.000 0.452 28 K N 0.840 121.177 120.400 -0.106 0.000 2.147 28 K HA 0.007 4.327 4.320 0.000 0.000 0.205 28 K C 1.768 178.334 176.600 -0.058 0.000 1.049 28 K CA 1.192 57.438 56.287 -0.069 0.000 0.936 28 K CB -0.537 31.915 32.500 -0.079 0.000 0.722 28 K HN 0.103 nan 8.250 nan 0.000 0.446 29 A N 0.316 123.079 122.820 -0.095 0.000 1.865 29 A HA -0.188 4.132 4.320 0.000 0.000 0.217 29 A C 2.153 179.720 177.584 -0.029 0.000 1.191 29 A CA 2.062 54.054 52.037 -0.075 0.000 0.623 29 A CB -0.614 18.312 19.000 -0.123 0.000 0.826 29 A HN 0.380 nan 8.150 nan 0.000 0.444 30 M N -0.375 119.220 119.600 -0.009 0.000 2.346 30 M HA -0.048 4.432 4.480 0.000 0.000 0.263 30 M C 1.630 177.953 176.300 0.038 0.000 1.064 30 M CA 1.195 56.523 55.300 0.045 0.000 1.083 30 M CB -0.597 32.074 32.600 0.119 0.000 1.399 30 M HN 0.480 nan 8.290 nan 0.000 0.435 31 I N -1.743 118.842 120.570 0.024 0.000 2.429 31 I HA -0.228 3.942 4.170 0.000 0.000 0.247 31 I C 1.885 178.023 176.117 0.035 0.000 1.099 31 I CA 0.647 61.963 61.300 0.027 0.000 1.422 31 I CB -0.299 37.712 38.000 0.017 0.000 1.112 31 I HN 0.182 nan 8.210 nan 0.000 0.430 32 L N 0.666 121.907 121.223 0.029 0.000 2.079 32 L HA -0.243 4.097 4.340 0.000 0.000 0.210 32 L C 2.518 179.440 176.870 0.086 0.000 1.081 32 L CA 1.560 56.432 54.840 0.053 0.000 0.752 32 L CB -0.510 41.568 42.059 0.032 0.000 0.896 32 L HN 0.235 nan 8.230 nan 0.000 0.433 33 I N -0.532 120.069 120.570 0.051 0.000 2.179 33 I HA -0.317 3.853 4.170 0.000 0.000 0.242 33 I C 2.871 179.039 176.117 0.085 0.000 1.088 33 I CA 1.324 62.654 61.300 0.051 0.000 1.357 33 I CB -0.354 37.656 38.000 0.016 0.000 1.051 33 I HN 0.248 nan 8.210 nan 0.000 0.409 34 R N 1.132 121.668 120.500 0.060 0.000 2.092 34 R HA -0.170 4.170 4.340 0.000 0.000 0.231 34 R C 2.066 178.408 176.300 0.070 0.000 1.119 34 R CA 1.507 57.636 56.100 0.048 0.000 0.970 34 R CB -0.041 30.277 30.300 0.029 0.000 0.864 34 R HN 0.430 nan 8.270 nan 0.000 0.440 35 E N -0.882 119.367 120.200 0.083 0.000 2.107 35 E HA -0.207 4.143 4.350 0.000 0.000 0.191 35 E C 1.913 178.586 176.600 0.122 0.000 0.982 35 E CA 0.739 57.185 56.400 0.077 0.000 0.809 35 E CB -0.231 29.505 29.700 0.061 0.000 0.756 35 E HN 0.463 nan 8.360 nan 0.000 0.459 36 H N 1.379 120.510 119.070 0.102 0.000 2.293 36 H HA -0.069 4.487 4.556 0.000 0.000 0.300 36 H C 2.198 177.699 175.328 0.289 0.000 1.082 36 H CA 1.310 57.487 56.048 0.215 0.000 1.308 36 H CB -0.031 29.838 29.762 0.179 0.000 1.375 36 H HN 0.104 nan 8.280 nan 0.000 0.495 37 L N 0.319 121.758 121.223 0.360 0.000 2.046 37 L HA -0.157 4.183 4.340 0.000 0.000 0.208 37 L C 3.177 180.188 176.870 0.236 0.000 1.077 37 L CA 1.099 56.115 54.840 0.294 0.000 0.747 37 L CB -0.635 41.443 42.059 0.032 0.000 0.896 37 L HN 0.252 nan 8.230 nan 0.000 0.432 38 A N 0.320 123.210 122.820 0.117 0.000 1.873 38 A HA -0.293 4.027 4.320 0.000 0.000 0.218 38 A C 2.440 180.056 177.584 0.053 0.000 1.193 38 A CA 2.324 54.402 52.037 0.068 0.000 0.629 38 A CB -0.573 18.443 19.000 0.028 0.000 0.826 38 A HN 0.391 nan 8.150 nan 0.000 0.447 39 K N -1.337 119.052 120.400 -0.018 0.000 2.001 39 K HA -0.203 4.117 4.320 0.000 0.000 0.208 39 K C 1.756 178.224 176.600 -0.221 0.000 1.048 39 K CA 1.581 57.766 56.287 -0.170 0.000 0.932 39 K CB -0.397 31.902 32.500 -0.335 0.000 0.715 39 K HN 0.649 nan 8.250 nan 0.000 0.437 40 H N -1.418 117.651 119.070 -0.001 0.000 2.555 40 H HA -0.021 4.535 4.556 0.000 0.000 0.269 40 H C 0.455 175.739 175.328 -0.074 0.000 0.988 40 H CA 0.770 56.797 56.048 -0.034 0.000 1.178 40 H CB 0.222 29.955 29.762 -0.048 0.000 1.373 40 H HN 0.202 nan 8.280 nan 0.000 0.588 41 F N -0.053 119.929 119.950 0.054 0.000 2.724 41 F HA 0.172 4.699 4.527 0.000 0.000 0.310 41 F C 0.666 176.468 175.800 0.002 0.000 1.107 41 F CA -0.330 57.694 58.000 0.040 0.000 1.218 41 F CB 0.528 39.555 39.000 0.045 0.000 1.042 41 F HN -0.276 nan 8.300 nan 0.000 0.540 42 S N 1.011 116.769 115.700 0.096 0.000 3.436 42 S HA -0.094 4.376 4.470 0.000 0.000 0.393 42 S C -0.272 174.358 174.600 0.050 0.000 0.914 42 S CA 0.289 58.511 58.200 0.035 0.000 1.317 42 S CB -1.415 61.789 63.200 0.006 0.000 0.920 42 S HN 0.123 nan 8.310 nan 0.000 0.564 43 V N 0.627 120.570 119.914 0.049 0.000 3.206 43 V HA 0.420 4.540 4.120 0.000 0.000 0.305 43 V C -0.427 175.671 176.094 0.007 0.000 1.257 43 V CA -1.283 61.031 62.300 0.024 0.000 1.057 43 V CB 2.315 34.153 31.823 0.024 0.000 1.075 43 V HN 0.424 nan 8.190 nan 0.000 0.443 44 D N 0.585 120.980 120.400 -0.008 0.000 2.302 44 D HA 0.314 4.954 4.640 0.000 0.000 0.248 44 D C 1.046 177.339 176.300 -0.012 0.000 1.094 44 D CA -0.268 53.726 54.000 -0.011 0.000 0.897 44 D CB 1.114 41.905 40.800 -0.014 0.000 1.200 44 D HN 0.616 nan 8.370 nan 0.000 0.429 45 E N 1.147 121.342 120.200 -0.007 0.000 2.097 45 E HA -0.221 4.129 4.350 0.000 0.000 0.196 45 E C 0.819 177.411 176.600 -0.013 0.000 1.000 45 E CA 1.020 57.418 56.400 -0.005 0.000 0.804 45 E CB -0.009 29.692 29.700 0.002 0.000 0.740 45 E HN 0.523 nan 8.360 nan 0.000 0.454 46 D N 0.837 121.228 120.400 -0.014 0.000 2.182 46 D HA -0.148 4.492 4.640 0.000 0.000 0.201 46 D C 1.664 177.947 176.300 -0.029 0.000 0.986 46 D CA 1.247 55.237 54.000 -0.018 0.000 0.847 46 D CB -0.022 40.769 40.800 -0.015 0.000 0.942 46 D HN 0.186 nan 8.370 nan 0.000 0.467 47 A N 0.743 123.540 122.820 -0.038 0.000 2.251 47 A HA 0.167 4.487 4.320 0.000 0.000 0.209 47 A C 0.916 178.450 177.584 -0.083 0.000 1.187 47 A CA -0.070 51.929 52.037 -0.062 0.000 0.823 47 A CB 0.360 19.321 19.000 -0.066 0.000 0.846 47 A HN -0.005 nan 8.150 nan 0.000 0.486 48 V N 1.240 121.116 119.914 -0.064 0.000 2.406 48 V HA 0.304 4.424 4.120 0.000 0.000 0.272 48 V C 0.379 176.435 176.094 -0.063 0.000 1.043 48 V CA -0.515 61.739 62.300 -0.077 0.000 0.915 48 V CB 0.960 32.751 31.823 -0.054 0.000 0.988 48 V HN 0.553 nan 8.190 nan 0.000 0.466 49 R N 5.911 126.366 120.500 -0.076 0.000 2.338 49 R HA 0.612 4.952 4.340 0.000 0.000 0.317 49 R C -1.341 174.934 176.300 -0.042 0.000 0.968 49 R CA -0.649 55.422 56.100 -0.049 0.000 0.849 49 R CB 0.910 31.184 30.300 -0.043 0.000 1.128 49 R HN 0.701 nan 8.270 nan 0.000 0.448 50 L N 3.924 125.133 121.223 -0.023 0.000 2.272 50 L HA 0.302 4.642 4.340 0.000 0.000 0.289 50 L C -0.084 176.783 176.870 -0.005 0.000 1.032 50 L CA -0.880 53.952 54.840 -0.013 0.000 0.810 50 L CB 1.445 43.505 42.059 0.003 0.000 1.205 50 L HN 0.720 nan 8.230 nan 0.000 0.422 51 D N 4.719 125.116 120.400 -0.004 0.000 2.389 51 D HA 0.105 4.745 4.640 0.000 0.000 0.247 51 D C -1.583 174.720 176.300 0.005 0.000 1.128 51 D CA -1.190 52.811 54.000 0.001 0.000 0.884 51 D CB 1.395 42.197 40.800 0.003 0.000 1.194 51 D HN 0.254 nan 8.370 nan 0.000 0.441 52 P HA -0.241 nan 4.420 nan 0.000 0.219 52 P C 1.057 178.362 177.300 0.008 0.000 1.145 52 P CA 1.356 64.454 63.100 -0.003 0.000 0.813 52 P CB -0.016 31.675 31.700 -0.014 0.000 0.771 53 S N -1.062 114.644 115.700 0.010 0.000 2.368 53 S HA -0.173 4.297 4.470 0.000 0.000 0.225 53 S C 1.909 176.526 174.600 0.028 0.000 1.030 53 S CA 1.209 59.419 58.200 0.016 0.000 0.999 53 S CB -1.588 61.618 63.200 0.011 0.000 0.844 53 S HN 0.126 nan 8.310 nan 0.000 0.459 54 I N 2.365 122.952 120.570 0.028 0.000 2.315 54 I HA -0.151 4.019 4.170 0.000 0.000 0.248 54 I C 2.775 178.940 176.117 0.079 0.000 1.117 54 I CA 1.431 62.755 61.300 0.038 0.000 1.404 54 I CB -0.639 37.376 38.000 0.026 0.000 1.071 54 I HN 0.344 nan 8.210 nan 0.000 0.419 55 N N 1.321 120.073 118.700 0.087 0.000 2.058 55 N HA -0.222 4.518 4.740 0.000 0.000 0.191 55 N C 1.746 177.377 175.510 0.201 0.000 1.037 55 N CA 1.681 54.825 53.050 0.155 0.000 0.848 55 N CB -0.046 38.474 38.487 0.054 0.000 1.021 55 N HN 0.211 nan 8.380 nan 0.000 0.422 56 E N -0.278 119.980 120.200 0.098 0.000 2.118 56 E HA -0.139 4.211 4.350 0.000 0.000 0.195 56 E C 1.878 178.554 176.600 0.127 0.000 0.992 56 E CA 1.416 57.874 56.400 0.096 0.000 0.804 56 E CB -0.283 29.443 29.700 0.043 0.000 0.741 56 E HN 0.504 nan 8.360 nan 0.000 0.458 57 A N 0.918 123.797 122.820 0.097 0.000 1.858 57 A HA -0.119 4.201 4.320 0.000 0.000 0.216 57 A C 2.374 180.004 177.584 0.078 0.000 1.190 57 A CA 1.829 53.909 52.037 0.071 0.000 0.617 57 A CB -0.883 18.142 19.000 0.042 0.000 0.827 57 A HN 0.317 nan 8.150 nan 0.000 0.443 58 A N -2.057 120.821 122.820 0.097 0.000 1.969 58 A HA -0.104 4.216 4.320 0.000 0.000 0.218 58 A C 1.739 179.312 177.584 -0.018 0.000 1.169 58 A CA 1.254 53.305 52.037 0.022 0.000 0.635 58 A CB -0.724 18.279 19.000 0.004 0.000 0.810 58 A HN 0.735 nan 8.150 nan 0.000 0.445 59 W N -0.667 120.628 121.300 -0.009 0.000 3.290 59 W HA 0.424 5.084 4.660 -0.000 0.000 0.287 59 W C 2.229 178.746 176.519 -0.004 0.000 1.288 59 W CA 0.003 57.344 57.345 -0.006 0.000 1.725 59 W CB -0.080 29.377 29.460 -0.005 0.000 1.103 59 W HN 0.389 nan 8.180 nan 0.000 0.670 60 A N 1.183 124.106 122.820 0.171 0.000 1.915 60 A HA -0.259 4.061 4.320 0.000 0.000 0.220 60 A C 1.877 179.510 177.584 0.082 0.000 1.198 60 A CA 1.693 53.794 52.037 0.106 0.000 0.647 60 A CB -0.537 18.500 19.000 0.062 0.000 0.825 60 A HN 0.358 nan 8.150 nan 0.000 0.456 61 R N -0.832 119.698 120.500 0.051 0.000 2.480 61 R HA 0.390 4.730 4.340 0.000 0.000 0.277 61 R C 0.799 177.124 176.300 0.042 0.000 1.008 61 R CA 0.363 56.483 56.100 0.034 0.000 1.090 61 R CB -0.299 30.003 30.300 0.004 0.000 1.234 61 R HN 0.785 nan 8.270 nan 0.000 0.549 62 G N 1.021 109.878 108.800 0.095 0.000 2.660 62 G HA2 -0.292 3.668 3.960 0.000 0.000 0.247 62 G HA3 -0.292 3.668 3.960 0.000 0.000 0.247 62 G C -0.098 174.811 174.900 0.015 0.000 1.328 62 G CA -0.270 44.908 45.100 0.129 0.000 0.884 62 G HN 0.313 nan 8.290 nan 0.000 0.531 63 R N -0.030 120.468 120.500 -0.003 0.000 2.276 63 R HA 0.308 4.648 4.340 0.000 0.000 0.203 63 R C 2.482 178.622 176.300 -0.268 0.000 1.017 63 R CA 1.968 57.880 56.100 -0.314 0.000 1.010 63 R CB -0.353 29.900 30.300 -0.079 0.000 0.900 63 R HN 0.929 nan 8.270 nan 0.000 0.469 64 A N -0.237 122.509 122.820 -0.123 0.000 2.229 64 A HA 0.169 4.489 4.320 0.000 0.000 0.211 64 A C 0.081 177.609 177.584 -0.093 0.000 1.193 64 A CA -0.095 51.886 52.037 -0.094 0.000 0.879 64 A CB 0.426 19.416 19.000 -0.017 0.000 0.911 64 A HN 0.169 nan 8.150 nan 0.000 0.492 65 N N 1.449 120.096 118.700 -0.088 0.000 2.976 65 N HA 0.187 4.927 4.740 0.000 0.000 0.255 65 N C -0.987 174.472 175.510 -0.084 0.000 1.312 65 N CA 0.108 53.117 53.050 -0.068 0.000 0.897 65 N CB 0.991 39.457 38.487 -0.034 0.000 1.184 65 N HN 0.074 nan 8.380 nan 0.000 0.497 66 T N 2.413 116.900 114.554 -0.112 0.000 2.904 66 T HA 0.282 4.632 4.350 0.000 0.000 0.290 66 T C -1.882 172.776 174.700 -0.071 0.000 1.018 66 T CA -0.759 61.272 62.100 -0.115 0.000 1.075 66 T CB 0.952 69.730 68.868 -0.150 0.000 0.986 66 T HN 0.280 nan 8.240 nan 0.000 0.523 67 P HA 0.166 nan 4.420 nan 0.000 0.275 67 P C 0.729 178.003 177.300 -0.043 0.000 1.228 67 P CA -0.361 62.715 63.100 -0.040 0.000 0.786 67 P CB 0.890 32.572 31.700 -0.030 0.000 0.927 68 S N 1.868 117.547 115.700 -0.035 0.000 2.423 68 S HA -0.070 4.400 4.470 0.000 0.000 0.231 68 S C 0.669 175.247 174.600 -0.037 0.000 1.014 68 S CA 0.797 58.977 58.200 -0.033 0.000 0.965 68 S CB -0.333 62.852 63.200 -0.025 0.000 0.785 68 S HN 0.533 nan 8.310 nan 0.000 0.495 69 K N -0.496 119.881 120.400 -0.038 0.000 2.318 69 K HA 0.765 5.085 4.320 0.000 0.000 0.265 69 K C -1.537 175.035 176.600 -0.047 0.000 1.055 69 K CA -0.886 55.373 56.287 -0.048 0.000 0.896 69 K CB 1.956 34.431 32.500 -0.042 0.000 1.479 69 K HN 0.177 nan 8.250 nan 0.000 0.449 70 I N 0.610 121.146 120.570 -0.058 0.000 2.735 70 I HA 0.215 4.385 4.170 0.000 0.000 0.287 70 I C -1.665 174.420 176.117 -0.052 0.000 1.452 70 I CA -0.470 60.803 61.300 -0.046 0.000 1.061 70 I CB 1.670 39.644 38.000 -0.042 0.000 1.383 70 I HN 0.484 nan 8.210 nan 0.000 0.425 71 R N 5.323 125.804 120.500 -0.031 0.000 2.298 71 R HA 0.639 4.979 4.340 0.000 0.000 0.310 71 R C -1.156 175.134 176.300 -0.015 0.000 1.068 71 R CA -0.345 55.742 56.100 -0.023 0.000 0.957 71 R CB 1.759 32.053 30.300 -0.009 0.000 1.003 71 R HN 0.377 nan 8.270 nan 0.000 0.454 72 V N 4.056 123.964 119.914 -0.011 0.000 2.709 72 V HA 0.352 4.472 4.120 0.000 0.000 0.308 72 V C -0.759 175.346 176.094 0.019 0.000 1.062 72 V CA -0.881 61.416 62.300 -0.005 0.000 0.901 72 V CB 1.945 33.755 31.823 -0.023 0.000 1.003 72 V HN 0.684 nan 8.190 nan 0.000 0.425 73 R N 4.866 125.375 120.500 0.014 0.000 2.215 73 R HA 0.766 5.106 4.340 0.000 0.000 0.337 73 R C -0.487 175.815 176.300 0.004 0.000 1.010 73 R CA -0.076 56.044 56.100 0.033 0.000 0.871 73 R CB 0.974 31.293 30.300 0.031 0.000 1.134 73 R HN 0.813 nan 8.270 nan 0.000 0.477 74 A N 3.100 125.914 122.820 -0.009 0.000 2.340 74 A HA 0.814 5.134 4.320 0.000 0.000 0.331 74 A C -1.051 176.515 177.584 -0.030 0.000 1.140 74 A CA -0.641 51.302 52.037 -0.157 0.000 0.801 74 A CB 1.732 20.382 19.000 -0.584 0.000 1.234 74 A HN 0.802 nan 8.150 nan 0.000 0.469 75 A N 1.400 124.221 122.820 0.003 0.000 2.355 75 A HA 0.821 5.141 4.320 0.000 0.000 0.324 75 A C -0.110 177.589 177.584 0.193 0.000 1.117 75 A CA -0.709 51.443 52.037 0.191 0.000 0.785 75 A CB 0.995 20.160 19.000 0.277 0.000 1.254 75 A HN 0.985 nan 8.150 nan 0.000 0.453 76 R N 1.289 121.987 120.500 0.329 0.000 2.480 76 R HA 0.739 5.079 4.340 0.000 0.000 0.306 76 R C -1.209 175.290 176.300 0.333 0.000 0.958 76 R CA -0.370 55.865 56.100 0.224 0.000 0.861 76 R CB 0.802 31.301 30.300 0.332 0.000 1.171 76 R HN 1.066 nan 8.270 nan 0.000 0.445 77 F N 0.077 120.060 119.950 0.055 0.000 3.652 77 F HA 0.484 5.011 4.527 0.000 0.000 0.329 77 F C -1.091 174.726 175.800 0.028 0.000 1.092 77 F CA -0.857 57.167 58.000 0.040 0.000 0.841 77 F CB 0.389 39.408 39.000 0.032 0.000 1.621 77 F HN 0.760 nan 8.300 nan 0.000 0.495 78 E N -0.054 120.372 120.200 0.376 0.000 9.117 78 E HA -0.186 4.164 4.350 0.000 0.000 0.474 78 E C 0.299 176.951 176.600 0.086 0.000 1.367 78 E CA 0.910 57.437 56.400 0.212 0.000 2.381 78 E CB -0.002 29.753 29.700 0.092 0.000 1.023 78 E HN 0.842 nan 8.360 nan 0.000 0.272 79 E N 1.482 121.722 120.200 0.066 0.000 2.110 79 E HA -0.185 4.165 4.350 0.000 0.000 0.193 79 E C 1.651 178.261 176.600 0.017 0.000 0.988 79 E CA 1.944 58.367 56.400 0.039 0.000 0.804 79 E CB -0.178 29.543 29.700 0.035 0.000 0.745 79 E HN 0.513 nan 8.360 nan 0.000 0.458 80 E N 1.162 121.362 120.200 0.001 0.000 2.435 80 E HA 0.039 4.389 4.350 0.000 0.000 0.195 80 E C 0.021 176.605 176.600 -0.026 0.000 1.029 80 E CA 0.594 56.987 56.400 -0.012 0.000 0.865 80 E CB -0.073 29.616 29.700 -0.020 0.000 0.833 80 E HN 0.293 nan 8.360 nan 0.000 0.510 81 G N 1.961 110.738 108.800 -0.039 0.000 3.421 81 G HA2 -0.206 3.754 3.960 0.000 0.000 0.656 81 G HA3 -0.206 3.754 3.960 0.000 0.000 0.656 81 G C -0.628 174.211 174.900 -0.102 0.000 1.007 81 G CA 0.313 45.381 45.100 -0.052 0.000 0.811 81 G HN 0.369 nan 8.290 nan 0.000 0.433 82 E N 0.539 120.621 120.200 -0.196 0.000 2.447 82 E HA 0.895 5.245 4.350 0.000 0.000 0.279 82 E C -0.216 176.177 176.600 -0.344 0.000 1.053 82 E CA -0.682 55.572 56.400 -0.244 0.000 0.840 82 E CB 1.068 30.606 29.700 -0.270 0.000 1.409 82 E HN 1.930 nan 8.360 nan 0.000 0.461 83 A N 0.779 123.427 122.820 -0.287 0.000 2.498 83 A HA 0.796 5.116 4.320 0.000 0.000 0.298 83 A C -1.188 176.259 177.584 -0.228 0.000 1.075 83 A CA -0.829 51.036 52.037 -0.286 0.000 0.714 83 A CB 1.035 19.863 19.000 -0.286 0.000 1.299 83 A HN 0.550 nan 8.150 nan 0.000 0.407 84 I N 1.943 122.422 120.570 -0.152 0.000 2.466 84 I HA 0.492 4.662 4.170 0.000 0.000 0.289 84 I C -0.929 175.147 176.117 -0.067 0.000 1.026 84 I CA -0.821 60.445 61.300 -0.058 0.000 1.078 84 I CB 1.977 40.019 38.000 0.070 0.000 1.249 84 I HN 0.390 nan 8.210 nan 0.000 0.429 85 V N 5.192 125.061 119.914 -0.074 0.000 2.864 85 V HA 0.662 4.782 4.120 0.000 0.000 0.314 85 V C -0.424 175.651 176.094 -0.031 0.000 1.073 85 V CA -0.583 61.672 62.300 -0.075 0.000 0.956 85 V CB 2.086 33.844 31.823 -0.109 0.000 1.023 85 V HN 0.927 nan 8.190 nan 0.000 0.435 86 E N 1.849 122.038 120.200 -0.019 0.000 2.447 86 E HA 0.806 5.156 4.350 0.000 0.000 0.279 86 E C -0.445 176.155 176.600 -0.001 0.000 1.053 86 E CA -0.867 55.531 56.400 -0.004 0.000 0.840 86 E CB 1.807 31.510 29.700 0.004 0.000 1.409 86 E HN 0.848 nan 8.360 nan 0.000 0.461 87 A N 0.536 123.358 122.820 0.004 0.000 2.275 87 A HA 0.367 4.687 4.320 0.000 0.000 0.276 87 A C -0.084 177.504 177.584 0.007 0.000 1.232 87 A CA 0.270 52.310 52.037 0.005 0.000 0.814 87 A CB -0.009 18.996 19.000 0.009 0.000 1.145 87 A HN 0.651 nan 8.150 nan 0.000 0.508 88 E N 0.000 120.204 120.200 0.007 0.000 2.725 88 E HA 0.000 4.350 4.350 0.000 0.000 0.291 88 E CA 0.000 56.405 56.400 0.009 0.000 0.976 88 E CB 0.000 29.706 29.700 0.010 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440