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 3msh_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEATLEQHLE DTMKNPSIVG VLCTDSQGLN LGCRGTLSDE HAGVISVLAQ DATA SEQUENCE QAAKLTSDPT DIPVVCLESD NGNIMIQKHD GITVAVHKMA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.307 55.300 0.011 0.000 0.988 1 M CB 0.000 32.611 32.600 0.019 0.000 1.302 2 E N 1.128 121.332 120.200 0.006 0.000 2.101 2 E HA 0.724 5.078 4.350 0.007 0.000 0.260 2 E C -1.092 175.505 176.600 -0.006 0.000 0.897 2 E CA -0.681 55.717 56.400 -0.004 0.000 0.744 2 E CB 1.966 31.663 29.700 -0.004 0.000 1.140 2 E HN 0.680 nan 8.360 nan 0.000 0.419 3 A N 2.495 125.299 122.820 -0.027 0.000 2.355 3 A HA 0.708 5.032 4.320 0.007 0.000 0.324 3 A C -0.022 177.478 177.584 -0.139 0.000 1.117 3 A CA -0.661 51.340 52.037 -0.060 0.000 0.785 3 A CB 1.320 20.293 19.000 -0.045 0.000 1.254 3 A HN 0.508 nan 8.150 nan 0.000 0.453 4 T N -0.291 114.170 114.554 -0.155 0.000 2.912 4 T HA 0.448 4.802 4.350 0.007 0.000 0.288 4 T C 0.763 175.327 174.700 -0.227 0.000 1.030 4 T CA -0.505 61.504 62.100 -0.151 0.000 1.020 4 T CB 1.099 69.928 68.868 -0.065 0.000 1.056 4 T HN 0.749 nan 8.240 nan 0.000 0.480 5 L N 1.101 122.223 121.223 -0.169 0.000 2.079 5 L HA -0.007 4.337 4.340 0.007 0.000 0.210 5 L C 2.465 179.325 176.870 -0.017 0.000 1.081 5 L CA 1.864 56.639 54.840 -0.109 0.000 0.752 5 L CB -0.956 41.072 42.059 -0.052 0.000 0.896 5 L HN 0.765 nan 8.230 nan 0.000 0.433 6 E N -0.527 119.665 120.200 -0.013 0.000 2.085 6 E HA -0.293 4.061 4.350 0.007 0.000 0.194 6 E C 2.140 178.764 176.600 0.039 0.000 0.994 6 E CA 1.426 57.835 56.400 0.015 0.000 0.801 6 E CB -0.251 29.453 29.700 0.006 0.000 0.743 6 E HN 0.559 nan 8.360 nan 0.000 0.453 7 Q N 0.375 120.200 119.800 0.042 0.000 2.084 7 Q HA -0.132 4.212 4.340 0.007 0.000 0.202 7 Q C 1.895 177.994 176.000 0.164 0.000 0.978 7 Q CA 1.605 57.460 55.803 0.086 0.000 0.844 7 Q CB -0.376 28.416 28.738 0.090 0.000 0.898 7 Q HN 0.550 nan 8.270 nan 0.000 0.426 8 H N -0.739 118.328 119.070 -0.005 0.000 2.387 8 H HA -0.095 4.464 4.556 0.005 0.000 0.299 8 H C 1.939 177.263 175.328 -0.008 0.000 1.090 8 H CA 1.199 57.241 56.048 -0.010 0.000 1.332 8 H CB 0.143 29.898 29.762 -0.012 0.000 1.386 8 H HN 0.232 nan 8.280 nan 0.000 0.516 9 L N 0.636 121.935 121.223 0.127 0.000 2.046 9 L HA -0.166 4.178 4.340 0.007 0.000 0.208 9 L C 2.551 179.447 176.870 0.043 0.000 1.077 9 L CA 0.890 55.770 54.840 0.068 0.000 0.747 9 L CB -0.260 41.832 42.059 0.055 0.000 0.896 9 L HN 0.258 nan 8.230 nan 0.000 0.432 10 E N 0.332 120.558 120.200 0.044 0.000 2.058 10 E HA -0.225 4.129 4.350 0.007 0.000 0.194 10 E C 1.811 178.419 176.600 0.014 0.000 0.997 10 E CA 1.388 57.804 56.400 0.027 0.000 0.801 10 E CB -0.325 29.391 29.700 0.028 0.000 0.746 10 E HN 0.490 nan 8.360 nan 0.000 0.450 11 D N 0.117 120.525 120.400 0.013 0.000 2.104 11 D HA -0.107 4.537 4.640 0.007 0.000 0.194 11 D C 1.951 178.234 176.300 -0.029 0.000 0.994 11 D CA 1.424 55.414 54.000 -0.018 0.000 0.830 11 D CB -0.504 40.264 40.800 -0.054 0.000 0.959 11 D HN 0.138 nan 8.370 nan 0.000 0.452 12 T N 0.959 115.499 114.554 -0.023 0.000 2.746 12 T HA -0.103 4.251 4.350 0.007 0.000 0.267 12 T C 1.822 176.513 174.700 -0.016 0.000 1.039 12 T CA 0.820 62.905 62.100 -0.025 0.000 1.142 12 T CB -0.057 68.804 68.868 -0.011 0.000 0.866 12 T HN 0.088 nan 8.240 nan 0.000 0.444 13 M N 0.988 120.585 119.600 -0.006 0.000 2.549 13 M HA 0.044 4.528 4.480 0.007 0.000 0.260 13 M C 1.838 178.130 176.300 -0.013 0.000 1.076 13 M CA 1.073 56.369 55.300 -0.007 0.000 1.090 13 M CB -0.816 31.785 32.600 0.001 0.000 1.418 13 M HN 0.260 nan 8.290 nan 0.000 0.486 14 K N 0.181 120.572 120.400 -0.015 0.000 2.283 14 K HA -0.062 4.262 4.320 0.007 0.000 0.202 14 K C 0.915 177.503 176.600 -0.020 0.000 1.048 14 K CA 0.104 56.381 56.287 -0.016 0.000 0.948 14 K CB -0.192 32.298 32.500 -0.017 0.000 0.742 14 K HN 0.225 nan 8.250 nan 0.000 0.458 15 N N 1.982 120.667 118.700 -0.024 0.000 2.438 15 N HA -0.022 4.722 4.740 0.007 0.000 0.267 15 N C -1.818 173.676 175.510 -0.027 0.000 1.222 15 N CA -1.405 51.630 53.050 -0.025 0.000 0.930 15 N CB 1.115 39.586 38.487 -0.027 0.000 1.083 15 N HN -0.066 nan 8.380 nan 0.000 0.476 16 P HA -0.037 nan 4.420 nan 0.000 0.223 16 P C 0.642 177.920 177.300 -0.037 0.000 1.151 16 P CA 0.823 63.906 63.100 -0.028 0.000 0.787 16 P CB 0.373 32.059 31.700 -0.023 0.000 0.788 17 S N -0.511 115.166 115.700 -0.037 0.000 2.496 17 S HA 0.117 4.591 4.470 0.007 0.000 0.224 17 S C 1.111 175.671 174.600 -0.067 0.000 0.996 17 S CA 0.064 58.236 58.200 -0.047 0.000 0.927 17 S CB -0.359 62.820 63.200 -0.035 0.000 0.774 17 S HN 0.137 nan 8.310 nan 0.000 0.524 18 I N 2.551 123.088 120.570 -0.056 0.000 2.337 18 I HA 0.117 4.291 4.170 0.007 0.000 0.291 18 I C 0.963 177.032 176.117 -0.081 0.000 1.046 18 I CA -0.284 60.979 61.300 -0.061 0.000 1.324 18 I CB 1.458 39.440 38.000 -0.030 0.000 1.409 18 I HN 0.007 nan 8.210 nan 0.000 0.494 19 V N 2.586 122.413 119.914 -0.145 0.000 3.643 19 V HA 0.562 4.686 4.120 0.007 0.000 0.280 19 V C 0.607 176.662 176.094 -0.066 0.000 1.351 19 V CA 0.172 62.386 62.300 -0.143 0.000 1.073 19 V CB 0.102 31.775 31.823 -0.251 0.000 0.863 19 V HN 0.763 nan 8.190 nan 0.000 0.436 20 G N -0.906 107.886 108.800 -0.013 0.000 2.703 20 G HA2 0.583 4.547 3.960 0.007 0.000 0.294 20 G HA3 0.583 4.547 3.960 0.007 0.000 0.294 20 G C -2.018 172.924 174.900 0.071 0.000 1.451 20 G CA -0.048 45.091 45.100 0.066 0.000 0.869 20 G HN 0.770 nan 8.290 nan 0.000 0.516 21 V N 1.596 121.547 119.914 0.063 0.000 2.932 21 V HA 0.901 5.025 4.120 0.007 0.000 0.307 21 V C -1.648 174.483 176.094 0.062 0.000 1.147 21 V CA -0.758 61.578 62.300 0.059 0.000 0.951 21 V CB 1.855 33.706 31.823 0.046 0.000 1.031 21 V HN 1.101 nan 8.190 nan 0.000 0.426 22 L N 6.070 127.330 121.223 0.062 0.000 2.482 22 L HA 0.813 5.157 4.340 0.007 0.000 0.263 22 L C -1.299 175.607 176.870 0.060 0.000 0.957 22 L CA -0.064 54.814 54.840 0.063 0.000 0.836 22 L CB 1.917 44.020 42.059 0.073 0.000 1.324 22 L HN 0.839 nan 8.230 nan 0.000 0.406 23 C N 2.138 121.471 119.300 0.055 0.000 2.417 23 C HA 0.855 5.319 4.460 0.007 0.000 0.324 23 C C 0.239 175.254 174.990 0.042 0.000 1.240 23 C CA -0.369 58.681 59.018 0.053 0.000 1.632 23 C CB 1.505 29.277 27.740 0.054 0.000 2.241 23 C HN 0.823 nan 8.230 nan 0.000 0.499 24 T N 1.036 115.613 114.554 0.037 0.000 2.901 24 T HA 0.531 4.885 4.350 0.007 0.000 0.293 24 T C -0.752 173.962 174.700 0.023 0.000 1.084 24 T CA -0.322 61.794 62.100 0.028 0.000 1.008 24 T CB 1.218 70.101 68.868 0.026 0.000 1.170 24 T HN 0.843 nan 8.240 nan 0.000 0.509 25 D N 0.374 120.784 120.400 0.016 0.000 2.478 25 D HA 0.209 4.853 4.640 0.007 0.000 0.274 25 D C 1.420 177.726 176.300 0.009 0.000 1.234 25 D CA 0.027 54.035 54.000 0.012 0.000 1.069 25 D CB 0.046 40.852 40.800 0.009 0.000 1.113 25 D HN 0.444 nan 8.370 nan 0.000 0.571 26 S N -1.785 113.918 115.700 0.006 0.000 2.555 26 S HA -0.102 4.372 4.470 0.007 0.000 0.230 26 S C 0.899 175.501 174.600 0.003 0.000 0.978 26 S CA 0.360 58.562 58.200 0.003 0.000 0.934 26 S CB -0.310 62.891 63.200 0.001 0.000 0.766 26 S HN 0.441 nan 8.310 nan 0.000 0.533 27 Q N 0.142 119.945 119.800 0.004 0.000 2.159 27 Q HA 0.332 4.676 4.340 0.007 0.000 0.217 27 Q C 1.091 177.094 176.000 0.005 0.000 0.818 27 Q CA 0.498 56.304 55.803 0.004 0.000 1.008 27 Q CB 0.689 29.429 28.738 0.002 0.000 1.148 27 Q HN 0.714 nan 8.270 nan 0.000 0.491 28 G N 1.338 110.142 108.800 0.008 0.000 2.157 28 G HA2 -0.265 3.700 3.960 0.007 0.000 0.239 28 G HA3 -0.265 3.700 3.960 0.007 0.000 0.239 28 G C -0.060 174.846 174.900 0.010 0.000 0.982 28 G CA 0.109 45.215 45.100 0.010 0.000 0.650 28 G HN 0.309 nan 8.290 nan 0.000 0.527 29 L N 1.591 122.820 121.223 0.009 0.000 2.513 29 L HA 0.473 4.817 4.340 0.007 0.000 0.272 29 L C 0.491 177.368 176.870 0.013 0.000 1.187 29 L CA -0.586 54.259 54.840 0.008 0.000 0.895 29 L CB 0.512 42.575 42.059 0.007 0.000 1.147 29 L HN 0.238 nan 8.230 nan 0.000 0.483 30 N N 4.850 123.558 118.700 0.013 0.000 2.399 30 N HA 0.069 4.813 4.740 0.007 0.000 0.259 30 N C 0.593 176.113 175.510 0.017 0.000 1.160 30 N CA 0.158 53.220 53.050 0.019 0.000 0.946 30 N CB 0.407 38.904 38.487 0.018 0.000 1.156 30 N HN 0.744 nan 8.380 nan 0.000 0.489 31 L N 1.845 123.081 121.223 0.020 0.000 2.418 31 L HA 0.318 4.662 4.340 0.007 0.000 0.218 31 L C 1.214 178.095 176.870 0.018 0.000 1.125 31 L CA 0.167 55.017 54.840 0.016 0.000 0.835 31 L CB -0.334 41.736 42.059 0.017 0.000 0.953 31 L HN 0.639 nan 8.230 nan 0.000 0.454 32 G N -0.548 108.267 108.800 0.025 0.000 2.368 32 G HA2 0.367 4.331 3.960 0.007 0.000 0.301 32 G HA3 0.367 4.331 3.960 0.007 0.000 0.301 32 G C -1.499 173.424 174.900 0.038 0.000 1.640 32 G CA -0.390 44.726 45.100 0.027 0.000 0.941 32 G HN 0.101 nan 8.290 nan 0.000 0.695 33 C N 0.216 119.539 119.300 0.040 0.000 3.285 33 C HA 1.008 5.472 4.460 0.007 0.000 0.325 33 C C -0.865 174.153 174.990 0.046 0.000 1.304 33 C CA -1.266 57.782 59.018 0.050 0.000 1.319 33 C CB 2.065 29.843 27.740 0.063 0.000 1.640 33 C HN 1.109 nan 8.230 nan 0.000 0.477 34 R N 0.823 121.353 120.500 0.051 0.000 2.774 34 R HA 0.758 5.102 4.340 0.007 0.000 0.272 34 R C 0.608 176.939 176.300 0.052 0.000 1.000 34 R CA 0.565 56.691 56.100 0.044 0.000 0.906 34 R CB 1.273 31.593 30.300 0.034 0.000 1.227 34 R HN 2.370 nan 8.270 nan 0.000 0.468 35 G N 0.470 109.297 108.800 0.045 0.000 2.527 35 G HA2 -0.412 3.552 3.960 0.007 0.000 0.268 35 G HA3 -0.412 3.552 3.960 0.007 0.000 0.268 35 G C 0.801 175.746 174.900 0.075 0.000 1.175 35 G CA 0.724 45.852 45.100 0.046 0.000 0.962 35 G HN 0.691 nan 8.290 nan 0.000 0.560 36 T N -0.443 114.167 114.554 0.093 0.000 3.035 36 T HA 0.340 4.694 4.350 0.007 0.000 0.268 36 T C 1.276 176.053 174.700 0.129 0.000 1.109 36 T CA 1.411 63.591 62.100 0.134 0.000 1.119 36 T CB -0.136 68.875 68.868 0.239 0.000 0.900 36 T HN 0.621 nan 8.240 nan 0.000 0.503 37 L N 2.679 123.974 121.223 0.119 0.000 2.282 37 L HA 0.582 4.926 4.340 0.007 0.000 0.288 37 L C 0.255 177.273 176.870 0.246 0.000 1.033 37 L CA -0.719 54.213 54.840 0.154 0.000 0.807 37 L CB 1.432 43.529 42.059 0.064 0.000 1.209 37 L HN 0.321 nan 8.230 nan 0.000 0.423 38 S N -0.153 115.804 115.700 0.427 0.000 2.851 38 S HA 0.382 4.856 4.470 0.007 0.000 0.313 38 S C 0.256 174.877 174.600 0.035 0.000 1.163 38 S CA -0.810 57.478 58.200 0.148 0.000 0.850 38 S CB 1.504 64.749 63.200 0.076 0.000 1.245 38 S HN 0.512 nan 8.310 nan 0.000 0.558 39 D N 1.569 121.954 120.400 -0.024 0.000 2.158 39 D HA -0.148 4.496 4.640 0.007 0.000 0.197 39 D C 1.859 178.101 176.300 -0.098 0.000 0.995 39 D CA 1.926 55.902 54.000 -0.040 0.000 0.846 39 D CB -0.381 40.397 40.800 -0.037 0.000 0.941 39 D HN 0.864 nan 8.370 nan 0.000 0.456 40 E N -0.156 119.907 120.200 -0.227 0.000 2.409 40 E HA -0.182 4.172 4.350 0.007 0.000 0.198 40 E C 1.043 177.468 176.600 -0.293 0.000 1.024 40 E CA 0.912 57.139 56.400 -0.288 0.000 0.861 40 E CB -0.275 29.204 29.700 -0.368 0.000 0.788 40 E HN 0.467 nan 8.360 nan 0.000 0.521 41 H N -0.106 118.962 119.070 -0.002 0.000 2.592 41 H HA 0.334 4.892 4.556 0.005 0.000 0.265 41 H C 1.932 177.257 175.328 -0.004 0.000 0.955 41 H CA 0.619 56.662 56.048 -0.007 0.000 1.175 41 H CB 0.434 30.189 29.762 -0.011 0.000 1.433 41 H HN 0.324 nan 8.280 nan 0.000 0.537 42 A N 1.164 124.033 122.820 0.081 0.000 1.898 42 A HA -0.062 4.262 4.320 0.007 0.000 0.216 42 A C 2.735 180.341 177.584 0.037 0.000 1.181 42 A CA 1.521 53.592 52.037 0.057 0.000 0.620 42 A CB -1.080 17.941 19.000 0.035 0.000 0.819 42 A HN 0.418 nan 8.150 nan 0.000 0.442 43 G N -0.356 108.458 108.800 0.023 0.000 2.446 43 G HA2 -0.154 3.810 3.960 0.007 0.000 0.217 43 G HA3 -0.154 3.810 3.960 0.007 0.000 0.217 43 G C 1.526 176.438 174.900 0.020 0.000 1.168 43 G CA 1.405 46.514 45.100 0.015 0.000 0.771 43 G HN 0.331 nan 8.290 nan 0.000 0.551 44 V N 1.171 121.104 119.914 0.031 0.000 2.287 44 V HA -0.182 3.942 4.120 0.007 0.000 0.248 44 V C 2.790 178.899 176.094 0.024 0.000 1.053 44 V CA 1.670 63.988 62.300 0.030 0.000 1.027 44 V CB -0.476 31.374 31.823 0.046 0.000 0.646 44 V HN 0.389 nan 8.190 nan 0.000 0.447 45 I N 1.111 121.701 120.570 0.034 0.000 2.208 45 I HA -0.283 3.891 4.170 0.007 0.000 0.245 45 I C 2.747 178.873 176.117 0.015 0.000 1.097 45 I CA 1.998 63.311 61.300 0.022 0.000 1.363 45 I CB -0.457 37.563 38.000 0.033 0.000 1.051 45 I HN 0.518 nan 8.210 nan 0.000 0.413 46 S N 0.233 115.944 115.700 0.017 0.000 2.368 46 S HA -0.130 4.344 4.470 0.007 0.000 0.225 46 S C 2.018 176.622 174.600 0.005 0.000 1.030 46 S CA 1.255 59.461 58.200 0.011 0.000 0.999 46 S CB -0.944 62.263 63.200 0.011 0.000 0.844 46 S HN 0.235 nan 8.310 nan 0.000 0.459 47 V N 2.325 122.243 119.914 0.006 0.000 2.343 47 V HA -0.132 3.992 4.120 0.007 0.000 0.247 47 V C 2.622 178.716 176.094 0.000 0.000 1.051 47 V CA 1.870 64.172 62.300 0.003 0.000 1.036 47 V CB -0.936 30.890 31.823 0.004 0.000 0.654 47 V HN 0.459 nan 8.190 nan 0.000 0.451 48 L N 0.067 121.290 121.223 0.000 0.000 2.012 48 L HA -0.215 4.129 4.340 0.007 0.000 0.210 48 L C 2.727 179.593 176.870 -0.006 0.000 1.073 48 L CA 1.820 56.658 54.840 -0.003 0.000 0.748 48 L CB -0.800 41.256 42.059 -0.005 0.000 0.891 48 L HN 0.371 nan 8.230 nan 0.000 0.431 49 A N -0.956 121.861 122.820 -0.006 0.000 1.898 49 A HA -0.198 4.126 4.320 0.007 0.000 0.216 49 A C 2.250 179.828 177.584 -0.011 0.000 1.181 49 A CA 1.242 53.273 52.037 -0.011 0.000 0.620 49 A CB -0.340 18.653 19.000 -0.012 0.000 0.819 49 A HN 0.399 nan 8.150 nan 0.000 0.442 50 Q N -0.447 119.349 119.800 -0.007 0.000 2.119 50 Q HA -0.135 4.209 4.340 0.007 0.000 0.201 50 Q C 2.169 178.165 176.000 -0.007 0.000 0.972 50 Q CA 1.222 57.021 55.803 -0.007 0.000 0.847 50 Q CB -0.432 28.304 28.738 -0.004 0.000 0.903 50 Q HN 0.669 nan 8.270 nan 0.000 0.433 51 Q N 0.241 120.037 119.800 -0.006 0.000 2.079 51 Q HA -0.018 4.326 4.340 0.007 0.000 0.200 51 Q C 2.044 178.040 176.000 -0.007 0.000 0.974 51 Q CA 1.373 57.173 55.803 -0.005 0.000 0.840 51 Q CB -0.398 28.338 28.738 -0.004 0.000 0.898 51 Q HN 0.364 nan 8.270 nan 0.000 0.430 52 A N 1.241 124.056 122.820 -0.009 0.000 1.940 52 A HA -0.112 4.213 4.320 0.007 0.000 0.219 52 A C 2.337 179.914 177.584 -0.011 0.000 1.176 52 A CA 1.897 53.928 52.037 -0.011 0.000 0.631 52 A CB -0.652 18.340 19.000 -0.013 0.000 0.814 52 A HN 0.366 nan 8.150 nan 0.000 0.446 53 A N -0.093 122.719 122.820 -0.013 0.000 1.972 53 A HA -0.161 4.163 4.320 0.007 0.000 0.219 53 A C 2.019 179.598 177.584 -0.009 0.000 1.169 53 A CA 1.706 53.735 52.037 -0.013 0.000 0.635 53 A CB -0.418 18.574 19.000 -0.013 0.000 0.810 53 A HN 0.579 nan 8.150 nan 0.000 0.446 54 K N -0.397 119.998 120.400 -0.008 0.000 2.283 54 K HA 0.059 4.383 4.320 0.007 0.000 0.202 54 K C 0.690 177.286 176.600 -0.006 0.000 1.048 54 K CA 0.619 56.902 56.287 -0.006 0.000 0.948 54 K CB -0.232 32.265 32.500 -0.005 0.000 0.742 54 K HN 0.446 nan 8.250 nan 0.000 0.458 55 L N 1.871 123.090 121.223 -0.007 0.000 2.715 55 L HA 0.054 4.398 4.340 0.007 0.000 0.238 55 L C 0.149 177.015 176.870 -0.006 0.000 1.212 55 L CA -0.102 54.734 54.840 -0.006 0.000 1.017 55 L CB -0.533 41.523 42.059 -0.006 0.000 1.269 55 L HN 0.193 nan 8.230 nan 0.000 0.452 56 T N -5.252 109.298 114.554 -0.007 0.000 2.885 56 T HA 0.342 4.696 4.350 0.007 0.000 0.322 56 T C -0.764 173.932 174.700 -0.006 0.000 1.387 56 T CA -0.670 61.426 62.100 -0.006 0.000 1.041 56 T CB 2.195 71.058 68.868 -0.008 0.000 1.287 56 T HN -0.125 nan 8.240 nan 0.000 0.491 57 S N 0.542 116.239 115.700 -0.005 0.000 2.537 57 S HA 0.577 5.051 4.470 0.007 0.000 0.301 57 S C -0.162 174.435 174.600 -0.005 0.000 1.092 57 S CA -0.526 57.671 58.200 -0.005 0.000 1.048 57 S CB 0.688 63.886 63.200 -0.003 0.000 1.053 57 S HN 0.755 nan 8.310 nan 0.000 0.501 58 D N 2.730 123.127 120.400 -0.005 0.000 1.984 58 D HA 0.199 4.843 4.640 0.007 0.000 0.251 58 D C -2.226 174.072 176.300 -0.003 0.000 1.191 58 D CA 0.004 54.002 54.000 -0.005 0.000 0.951 58 D CB -0.442 40.355 40.800 -0.004 0.000 1.290 58 D HN 0.386 nan 8.370 nan 0.000 0.517 59 P HA 0.094 nan 4.420 nan 0.000 0.271 59 P C -0.204 177.094 177.300 -0.003 0.000 1.233 59 P CA 0.372 63.471 63.100 -0.002 0.000 0.764 59 P CB 0.589 32.289 31.700 -0.001 0.000 0.825 60 T N 1.194 115.745 114.554 -0.005 0.000 3.866 60 T HA -0.254 4.100 4.350 0.007 0.000 0.344 60 T C 0.342 175.036 174.700 -0.010 0.000 0.760 60 T CA 1.157 63.253 62.100 -0.007 0.000 1.852 60 T CB -1.737 67.129 68.868 -0.004 0.000 1.891 60 T HN 0.509 nan 8.240 nan 0.000 0.783 61 D N 1.346 121.740 120.400 -0.010 0.000 2.845 61 D HA 0.263 4.907 4.640 0.007 0.000 0.235 61 D C 0.626 176.917 176.300 -0.016 0.000 1.158 61 D CA -0.541 53.452 54.000 -0.011 0.000 0.990 61 D CB -0.618 40.177 40.800 -0.008 0.000 1.094 61 D HN 0.713 nan 8.370 nan 0.000 0.486 62 I N 1.225 121.782 120.570 -0.023 0.000 2.436 62 I HA 0.252 4.426 4.170 0.007 0.000 0.289 62 I C -1.794 174.304 176.117 -0.033 0.000 1.083 62 I CA -1.827 59.454 61.300 -0.031 0.000 1.372 62 I CB 0.077 38.049 38.000 -0.046 0.000 1.408 62 I HN 0.012 nan 8.210 nan 0.000 0.516 63 P HA 0.133 nan 4.420 nan 0.000 0.271 63 P C -0.311 176.972 177.300 -0.029 0.000 1.216 63 P CA -0.270 62.817 63.100 -0.022 0.000 0.771 63 P CB 0.714 32.404 31.700 -0.016 0.000 0.864 64 V N 4.181 124.079 119.914 -0.025 0.000 2.614 64 V HA 0.102 4.226 4.120 0.007 0.000 0.291 64 V C 0.460 176.546 176.094 -0.014 0.000 1.049 64 V CA -0.223 62.063 62.300 -0.024 0.000 1.038 64 V CB 1.281 33.096 31.823 -0.013 0.000 0.980 64 V HN 0.245 nan 8.190 nan 0.000 0.481 65 V N 4.222 124.128 119.914 -0.013 0.000 2.398 65 V HA 0.379 4.503 4.120 0.007 0.000 0.286 65 V C -0.053 176.038 176.094 -0.004 0.000 1.026 65 V CA -0.386 61.909 62.300 -0.009 0.000 0.868 65 V CB 1.467 33.283 31.823 -0.011 0.000 0.982 65 V HN 1.010 nan 8.190 nan 0.000 0.443 66 C N 6.057 125.355 119.300 -0.003 0.000 2.456 66 C HA 0.793 5.257 4.460 0.007 0.000 0.325 66 C C -0.336 174.650 174.990 -0.006 0.000 1.217 66 C CA -0.786 58.232 59.018 -0.001 0.000 1.687 66 C CB 1.034 28.776 27.740 0.004 0.000 2.270 66 C HN 0.682 nan 8.230 nan 0.000 0.499 67 L N 2.602 123.818 121.223 -0.011 0.000 2.362 67 L HA 0.623 4.967 4.340 0.007 0.000 0.275 67 L C -0.187 176.675 176.870 -0.014 0.000 0.998 67 L CA 0.040 54.868 54.840 -0.020 0.000 0.820 67 L CB 1.377 43.412 42.059 -0.040 0.000 1.270 67 L HN 0.702 nan 8.230 nan 0.000 0.415 68 E N 1.652 121.847 120.200 -0.009 0.000 2.234 68 E HA 0.799 5.153 4.350 0.007 0.000 0.266 68 E C -1.152 175.446 176.600 -0.003 0.000 0.877 68 E CA -0.324 56.076 56.400 -0.000 0.000 0.758 68 E CB 1.686 31.389 29.700 0.005 0.000 1.170 68 E HN 0.665 nan 8.360 nan 0.000 0.415 69 S N 2.451 118.152 115.700 0.002 0.000 2.752 69 S HA 0.272 4.746 4.470 0.007 0.000 0.284 69 S C 0.066 174.674 174.600 0.014 0.000 1.189 69 S CA -0.690 57.511 58.200 0.002 0.000 0.835 69 S CB 0.897 64.091 63.200 -0.010 0.000 1.192 69 S HN 0.441 nan 8.310 nan 0.000 0.506 70 D N 0.861 121.269 120.400 0.013 0.000 2.221 70 D HA -0.049 4.595 4.640 0.007 0.000 0.204 70 D C 1.045 177.364 176.300 0.033 0.000 0.982 70 D CA 1.329 55.340 54.000 0.019 0.000 0.857 70 D CB -0.501 40.308 40.800 0.014 0.000 0.934 70 D HN 0.540 nan 8.370 nan 0.000 0.475 71 N N -0.315 118.409 118.700 0.039 0.000 2.370 71 N HA 0.213 4.958 4.740 0.007 0.000 0.198 71 N C 0.431 176.045 175.510 0.173 0.000 1.156 71 N CA 0.498 53.596 53.050 0.081 0.000 0.839 71 N CB 0.485 39.009 38.487 0.061 0.000 0.989 71 N HN 0.204 nan 8.380 nan 0.000 0.468 72 G N 0.045 108.915 108.800 0.117 0.000 2.384 72 G HA2 -0.175 3.790 3.960 0.007 0.000 0.204 72 G HA3 -0.175 3.790 3.960 0.007 0.000 0.204 72 G C -1.302 173.665 174.900 0.112 0.000 1.237 72 G CA -0.437 44.748 45.100 0.143 0.000 1.060 72 G HN 0.613 nan 8.290 nan 0.000 0.514 73 N N -1.080 117.710 118.700 0.150 0.000 2.225 73 N HA 0.726 5.470 4.740 0.007 0.000 0.298 73 N C -0.928 174.651 175.510 0.115 0.000 1.076 73 N CA -1.001 52.102 53.050 0.087 0.000 0.792 73 N CB 2.315 40.834 38.487 0.053 0.000 1.498 73 N HN 0.721 nan 8.380 nan 0.000 0.474 74 I N 1.103 121.689 120.570 0.027 0.000 2.436 74 I HA 0.362 4.536 4.170 0.007 0.000 0.289 74 I C -0.914 175.212 176.117 0.014 0.000 1.010 74 I CA -0.866 60.440 61.300 0.011 0.000 1.098 74 I CB 1.867 39.819 38.000 -0.081 0.000 1.266 74 I HN 0.568 nan 8.210 nan 0.000 0.434 75 M N 8.100 127.719 119.600 0.032 0.000 2.227 75 M HA 0.582 5.066 4.480 0.007 0.000 0.335 75 M C -1.439 174.880 176.300 0.032 0.000 1.053 75 M CA 0.014 55.331 55.300 0.030 0.000 0.973 75 M CB 1.167 33.792 32.600 0.042 0.000 1.623 75 M HN 0.349 nan 8.290 nan 0.000 0.434 76 I N 4.199 124.780 120.570 0.017 0.000 2.418 76 I HA 0.511 4.685 4.170 0.007 0.000 0.287 76 I C -0.760 175.350 176.117 -0.012 0.000 1.008 76 I CA -0.504 60.803 61.300 0.011 0.000 1.104 76 I CB 1.795 39.795 38.000 -0.000 0.000 1.264 76 I HN 0.645 nan 8.210 nan 0.000 0.438 77 Q N 5.413 125.194 119.800 -0.033 0.000 2.418 77 Q HA 0.452 4.796 4.340 0.007 0.000 0.282 77 Q C -1.548 174.305 176.000 -0.246 0.000 1.044 77 Q CA -0.976 54.738 55.803 -0.149 0.000 0.813 77 Q CB 2.791 31.408 28.738 -0.201 0.000 1.428 77 Q HN 0.487 nan 8.270 nan 0.000 0.402 78 K N 2.024 122.253 120.400 -0.286 0.000 2.205 78 K HA 0.354 4.678 4.320 0.007 0.000 0.279 78 K C -1.076 175.253 176.600 -0.451 0.000 1.027 78 K CA -0.477 55.665 56.287 -0.240 0.000 0.932 78 K CB 0.717 33.147 32.500 -0.116 0.000 1.032 78 K HN 0.483 nan 8.250 nan 0.000 0.466 79 H N 2.072 121.153 119.070 0.019 0.000 2.924 79 H HA 0.065 4.624 4.556 0.005 0.000 0.333 79 H C -0.849 174.493 175.328 0.023 0.000 0.979 79 H CA -0.533 55.529 56.048 0.022 0.000 1.326 79 H CB 1.411 31.191 29.762 0.030 0.000 1.600 79 H HN 0.697 nan 8.280 nan 0.000 0.520 80 D N 2.746 123.220 120.400 0.122 0.000 2.751 80 D HA -0.182 4.462 4.640 0.007 0.000 0.233 80 D C 1.405 177.737 176.300 0.052 0.000 1.149 80 D CA 1.842 55.889 54.000 0.078 0.000 0.682 80 D CB -1.137 39.712 40.800 0.082 0.000 1.068 80 D HN 1.142 nan 8.370 nan 0.000 0.429 81 G N -0.871 107.951 108.800 0.037 0.000 2.254 81 G HA2 -0.284 3.680 3.960 0.007 0.000 0.225 81 G HA3 -0.284 3.680 3.960 0.007 0.000 0.225 81 G C 0.467 175.380 174.900 0.022 0.000 1.003 81 G CA 0.188 45.301 45.100 0.022 0.000 0.622 81 G HN 0.778 nan 8.290 nan 0.000 0.507 82 I N -0.577 120.017 120.570 0.039 0.000 2.707 82 I HA 0.811 4.985 4.170 0.007 0.000 0.309 82 I C -0.137 176.003 176.117 0.038 0.000 1.001 82 I CA -0.878 60.445 61.300 0.038 0.000 1.129 82 I CB 2.054 40.082 38.000 0.047 0.000 1.308 82 I HN -0.055 nan 8.210 nan 0.000 0.466 83 T N 4.208 118.780 114.554 0.030 0.000 2.743 83 T HA 0.471 4.825 4.350 0.007 0.000 0.293 83 T C -0.164 174.570 174.700 0.056 0.000 0.945 83 T CA -0.325 61.789 62.100 0.024 0.000 1.030 83 T CB 1.130 70.006 68.868 0.013 0.000 0.912 83 T HN 0.403 nan 8.240 nan 0.000 0.483 84 V N 2.771 122.733 119.914 0.081 0.000 2.448 84 V HA 0.766 4.890 4.120 0.007 0.000 0.295 84 V C 0.036 176.184 176.094 0.091 0.000 1.025 84 V CA -1.004 61.368 62.300 0.120 0.000 0.859 84 V CB 1.432 33.399 31.823 0.239 0.000 0.988 84 V HN 1.044 nan 8.190 nan 0.000 0.431 85 A N 4.634 127.496 122.820 0.070 0.000 2.331 85 A HA 0.900 5.224 4.320 0.007 0.000 0.320 85 A C -0.936 176.684 177.584 0.060 0.000 1.138 85 A CA -0.569 51.500 52.037 0.052 0.000 0.790 85 A CB 1.667 20.685 19.000 0.030 0.000 1.206 85 A HN 0.670 nan 8.150 nan 0.000 0.470 86 V N 3.167 123.119 119.914 0.064 0.000 2.531 86 V HA 0.328 4.452 4.120 0.007 0.000 0.301 86 V C -0.391 175.768 176.094 0.109 0.000 1.034 86 V CA -0.464 61.879 62.300 0.073 0.000 0.865 86 V CB 1.656 33.514 31.823 0.057 0.000 0.995 86 V HN 0.990 nan 8.190 nan 0.000 0.424 87 H N 5.141 124.202 119.070 -0.015 0.000 2.504 87 H HA 0.559 5.118 4.556 0.006 0.000 0.322 87 H C -0.722 174.595 175.328 -0.018 0.000 1.055 87 H CA -0.749 55.283 56.048 -0.026 0.000 1.231 87 H CB 1.050 30.784 29.762 -0.047 0.000 1.417 87 H HN 0.578 nan 8.280 nan 0.000 0.472 88 K N 4.626 125.048 120.400 0.036 0.000 2.259 88 K HA 0.278 4.602 4.320 0.007 0.000 0.249 88 K C -0.321 176.207 176.600 -0.121 0.000 0.942 88 K CA -1.127 55.102 56.287 -0.098 0.000 0.816 88 K CB 2.153 34.642 32.500 -0.018 0.000 1.155 88 K HN 0.438 nan 8.250 nan 0.000 0.428 89 M N 1.258 120.763 119.600 -0.160 0.000 2.159 89 M HA 0.564 5.048 4.480 0.007 0.000 0.293 89 M C 0.130 176.417 176.300 -0.022 0.000 1.186 89 M CA 0.141 55.386 55.300 -0.092 0.000 1.073 89 M CB 0.789 33.330 32.600 -0.098 0.000 1.419 89 M HN 0.967 nan 8.290 nan 0.000 0.490 90 A N 0.000 122.820 122.820 0.001 0.000 2.254 90 A HA 0.000 4.324 4.320 0.007 0.000 0.244 90 A CA 0.000 52.041 52.037 0.006 0.000 0.836 90 A CB 0.000 19.005 19.000 0.008 0.000 0.831 90 A HN 0.000 nan 8.150 nan 0.000 0.486