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 2v6s_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAPLARLAAN SARLLQLHKT VPQWHLTDGH LSIKRKFQFS DFNEAWGFMS DATA SEQUENCE RVALYADKVD HHPNWYNVYN TVDVELSTHD AAGLTEKDFA LAKFMDDAAK DATA SEQUENCE NF 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 0.000 176.284 176.300 -0.027 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.018 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 A N 2.061 124.856 122.820 -0.043 0.000 2.524 2 A HA 0.515 4.834 4.320 -0.001 0.000 0.250 2 A C -0.718 176.849 177.584 -0.029 0.000 1.078 2 A CA -0.407 51.596 52.037 -0.056 0.000 0.761 2 A CB -0.170 18.784 19.000 -0.076 0.000 1.012 2 A HN 0.443 nan 8.150 nan 0.000 0.500 3 P HA -0.028 nan 4.420 nan 0.000 0.222 3 P C 0.017 177.314 177.300 -0.004 0.000 1.147 3 P CA 1.024 64.121 63.100 -0.005 0.000 0.790 3 P CB 0.038 31.741 31.700 0.005 0.000 0.780 4 L N -0.606 120.613 121.223 -0.007 0.000 2.334 4 L HA 0.602 4.941 4.340 -0.001 0.000 0.273 4 L C 0.422 177.290 176.870 -0.004 0.000 1.013 4 L CA -1.528 53.311 54.840 -0.002 0.000 0.816 4 L CB 1.579 43.642 42.059 0.005 0.000 1.278 4 L HN -0.224 nan 8.230 nan 0.000 0.431 5 A N 2.471 125.291 122.820 0.000 0.000 2.450 5 A HA 0.445 4.764 4.320 -0.001 0.000 0.255 5 A C 0.010 177.600 177.584 0.011 0.000 1.096 5 A CA -0.324 51.715 52.037 0.003 0.000 0.778 5 A CB 0.105 19.107 19.000 0.004 0.000 1.031 5 A HN 0.834 nan 8.150 nan 0.000 0.494 6 R N 2.290 122.799 120.500 0.015 0.000 2.573 6 R HA 0.650 4.990 4.340 -0.001 0.000 0.272 6 R C -1.156 175.169 176.300 0.040 0.000 1.009 6 R CA -0.831 55.287 56.100 0.030 0.000 1.059 6 R CB 0.585 30.902 30.300 0.028 0.000 1.112 6 R HN 0.490 nan 8.270 nan 0.000 0.517 7 L N 2.291 123.552 121.223 0.064 0.000 2.462 7 L HA 0.186 4.525 4.340 -0.001 0.000 0.272 7 L C 0.665 177.580 176.870 0.076 0.000 1.166 7 L CA -0.243 54.639 54.840 0.070 0.000 0.880 7 L CB 0.772 42.893 42.059 0.103 0.000 1.142 7 L HN 0.827 nan 8.230 nan 0.000 0.473 8 A N 3.673 126.527 122.820 0.056 0.000 2.498 8 A HA 0.500 4.820 4.320 -0.001 0.000 0.239 8 A C 0.668 178.307 177.584 0.092 0.000 1.068 8 A CA -0.156 51.913 52.037 0.054 0.000 0.766 8 A CB 0.254 19.273 19.000 0.032 0.000 1.003 8 A HN 0.857 nan 8.150 nan 0.000 0.497 9 A N 2.292 125.161 122.820 0.082 0.000 2.584 9 A HA 0.272 4.591 4.320 -0.001 0.000 0.239 9 A C 0.954 178.612 177.584 0.123 0.000 1.043 9 A CA 0.888 52.985 52.037 0.100 0.000 0.756 9 A CB -0.892 18.023 19.000 -0.142 0.000 0.963 9 A HN 1.366 nan 8.150 nan 0.000 0.511 10 N N -0.715 118.187 118.700 0.336 0.000 2.815 10 N HA -0.219 4.520 4.740 -0.001 0.000 0.247 10 N C 0.259 175.832 175.510 0.105 0.000 1.030 10 N CA 0.921 54.095 53.050 0.208 0.000 0.881 10 N CB -1.344 37.208 38.487 0.108 0.000 1.134 10 N HN 1.129 nan 8.380 nan 0.000 0.582 11 S N -0.695 115.057 115.700 0.086 0.000 2.568 11 S HA 0.438 4.907 4.470 -0.001 0.000 0.282 11 S C 1.631 176.242 174.600 0.018 0.000 1.338 11 S CA -0.175 58.048 58.200 0.040 0.000 1.045 11 S CB 1.624 64.842 63.200 0.030 0.000 0.873 11 S HN 0.344 nan 8.310 nan 0.000 0.516 12 A N 2.801 125.624 122.820 0.005 0.000 1.917 12 A HA -0.171 4.148 4.320 -0.001 0.000 0.219 12 A C 2.257 179.818 177.584 -0.038 0.000 1.182 12 A CA 1.973 54.004 52.037 -0.010 0.000 0.633 12 A CB -0.862 18.133 19.000 -0.009 0.000 0.819 12 A HN 0.888 nan 8.150 nan 0.000 0.448 13 R N -0.237 120.235 120.500 -0.047 0.000 2.066 13 R HA -0.089 4.250 4.340 -0.001 0.000 0.232 13 R C 2.030 178.234 176.300 -0.161 0.000 1.131 13 R CA 1.579 57.628 56.100 -0.085 0.000 0.955 13 R CB -0.876 29.387 30.300 -0.062 0.000 0.851 13 R HN 0.444 nan 8.270 nan 0.000 0.432 14 L N 0.701 121.846 121.223 -0.131 0.000 1.990 14 L HA -0.171 4.169 4.340 -0.001 0.000 0.213 14 L C 1.878 178.591 176.870 -0.263 0.000 1.072 14 L CA 1.986 56.702 54.840 -0.206 0.000 0.755 14 L CB -1.212 40.839 42.059 -0.013 0.000 0.889 14 L HN 0.384 nan 8.230 nan 0.000 0.432 15 L N -0.589 120.572 121.223 -0.103 0.000 2.083 15 L HA -0.220 4.120 4.340 -0.001 0.000 0.209 15 L C 2.767 179.592 176.870 -0.074 0.000 1.083 15 L CA 1.483 56.301 54.840 -0.036 0.000 0.752 15 L CB -0.494 41.574 42.059 0.015 0.000 0.899 15 L HN 0.482 nan 8.230 nan 0.000 0.433 16 Q N 0.325 120.055 119.800 -0.117 0.000 2.119 16 Q HA -0.178 4.162 4.340 -0.001 0.000 0.201 16 Q C 2.335 178.226 176.000 -0.182 0.000 0.972 16 Q CA 1.246 56.978 55.803 -0.117 0.000 0.847 16 Q CB 0.088 28.767 28.738 -0.099 0.000 0.903 16 Q HN 0.528 nan 8.270 nan 0.000 0.433 17 L N -0.746 120.268 121.223 -0.348 0.000 2.072 17 L HA -0.164 4.175 4.340 -0.001 0.000 0.205 17 L C 2.612 179.219 176.870 -0.439 0.000 1.079 17 L CA 1.187 55.699 54.840 -0.547 0.000 0.752 17 L CB -0.677 40.712 42.059 -1.116 0.000 0.906 17 L HN 0.415 nan 8.230 nan 0.000 0.436 18 H N 0.945 119.714 119.070 -0.501 0.000 2.387 18 H HA -0.234 4.322 4.556 -0.000 0.000 0.299 18 H C 2.301 177.642 175.328 0.021 0.000 1.099 18 H CA 1.682 57.702 56.048 -0.047 0.000 1.315 18 H CB 0.293 30.067 29.762 0.020 0.000 1.380 18 H HN 0.211 nan 8.280 nan 0.000 0.513 19 K N 0.622 120.956 120.400 -0.111 0.000 2.160 19 K HA -0.133 4.187 4.320 -0.001 0.000 0.206 19 K C 2.095 178.647 176.600 -0.079 0.000 1.047 19 K CA 1.853 58.066 56.287 -0.124 0.000 0.930 19 K CB -0.094 32.361 32.500 -0.074 0.000 0.720 19 K HN 0.416 nan 8.250 nan 0.000 0.450 20 T N -1.881 112.647 114.554 -0.043 0.000 3.055 20 T HA -0.017 4.332 4.350 -0.001 0.000 0.265 20 T C 1.002 175.737 174.700 0.059 0.000 1.111 20 T CA 0.591 62.694 62.100 0.005 0.000 1.118 20 T CB 0.047 68.920 68.868 0.008 0.000 0.909 20 T HN 0.069 nan 8.240 nan 0.000 0.501 21 V N -1.304 118.664 119.914 0.090 0.000 2.454 21 V HA 0.501 4.620 4.120 -0.001 0.000 0.255 21 V C -2.070 174.143 176.094 0.199 0.000 1.009 21 V CA -1.861 60.567 62.300 0.214 0.000 1.149 21 V CB 0.883 32.826 31.823 0.200 0.000 1.418 21 V HN 0.017 nan 8.190 nan 0.000 0.567 22 P HA -0.108 nan 4.420 nan 0.000 0.225 22 P C 1.150 178.465 177.300 0.025 0.000 1.148 22 P CA 1.178 64.215 63.100 -0.105 0.000 0.779 22 P CB 0.408 32.062 31.700 -0.076 0.000 0.780 23 Q N -1.852 118.010 119.800 0.104 0.000 2.403 23 Q HA -0.022 4.317 4.340 -0.001 0.000 0.203 23 Q C 0.082 176.080 176.000 -0.004 0.000 0.932 23 Q CA 0.219 56.029 55.803 0.011 0.000 0.945 23 Q CB -0.038 28.635 28.738 -0.108 0.000 1.045 23 Q HN 0.330 nan 8.270 nan 0.000 0.511 24 W N 2.012 123.360 121.300 0.080 0.000 2.313 24 W HA 0.116 4.775 4.660 -0.002 0.000 0.328 24 W C 0.671 177.349 176.519 0.266 0.000 1.197 24 W CA -0.358 57.055 57.345 0.112 0.000 1.235 24 W CB 0.533 30.069 29.460 0.127 0.000 1.158 24 W HN 0.061 nan 8.180 nan 0.000 0.578 25 H N 1.948 121.196 119.070 0.297 0.000 2.469 25 H HA 0.510 5.066 4.556 -0.001 0.000 0.342 25 H C -0.746 174.639 175.328 0.095 0.000 1.115 25 H CA -1.047 55.117 56.048 0.193 0.000 1.204 25 H CB 0.791 30.614 29.762 0.103 0.000 1.492 25 H HN 0.327 nan 8.280 nan 0.000 0.499 26 L N 2.960 124.200 121.223 0.028 0.000 2.426 26 L HA 0.094 4.433 4.340 -0.001 0.000 0.271 26 L C 1.054 178.006 176.870 0.136 0.000 1.169 26 L CA 0.146 54.933 54.840 -0.089 0.000 0.836 26 L CB 1.033 42.847 42.059 -0.408 0.000 1.112 26 L HN 0.693 nan 8.230 nan 0.000 0.465 27 T N 1.356 115.982 114.554 0.120 0.000 2.912 27 T HA 0.079 4.429 4.350 -0.001 0.000 0.280 27 T C -0.247 174.568 174.700 0.192 0.000 0.989 27 T CA -0.605 61.592 62.100 0.161 0.000 0.995 27 T CB 0.896 69.818 68.868 0.089 0.000 1.077 27 T HN 0.543 nan 8.240 nan 0.000 0.531 28 D N 0.250 120.734 120.400 0.140 0.000 2.533 28 D HA 0.136 4.776 4.640 -0.001 0.000 0.236 28 D C 1.250 177.594 176.300 0.072 0.000 1.137 28 D CA 1.705 55.762 54.000 0.096 0.000 0.867 28 D CB 0.577 41.414 40.800 0.063 0.000 1.170 28 D HN 0.902 nan 8.370 nan 0.000 0.474 29 G N 3.532 112.336 108.800 0.007 0.000 2.189 29 G HA2 -0.351 3.609 3.960 -0.001 0.000 0.267 29 G HA3 -0.351 3.609 3.960 -0.001 0.000 0.267 29 G C 0.483 175.400 174.900 0.029 0.000 0.975 29 G CA 0.726 45.805 45.100 -0.034 0.000 0.644 29 G HN 0.948 nan 8.290 nan 0.000 0.537 30 H N -1.615 117.471 119.070 0.027 0.000 2.692 30 H HA -0.154 4.401 4.556 -0.001 0.000 0.316 30 H C 1.544 176.888 175.328 0.026 0.000 1.176 30 H CA 0.443 56.507 56.048 0.026 0.000 1.142 30 H CB -1.128 28.654 29.762 0.033 0.000 1.475 30 H HN 0.492 nan 8.280 nan 0.000 0.423 31 L N -0.240 121.059 121.223 0.126 0.000 2.585 31 L HA 0.123 4.462 4.340 -0.001 0.000 0.226 31 L C 0.981 177.874 176.870 0.037 0.000 1.113 31 L CA 0.697 55.578 54.840 0.070 0.000 0.876 31 L CB 0.378 42.468 42.059 0.051 0.000 1.072 31 L HN 0.402 nan 8.230 nan 0.000 0.468 32 S N -0.037 115.677 115.700 0.024 0.000 2.611 32 S HA 0.611 5.080 4.470 -0.001 0.000 0.268 32 S C -0.891 173.670 174.600 -0.064 0.000 1.156 32 S CA -0.987 57.197 58.200 -0.027 0.000 0.817 32 S CB 1.743 64.947 63.200 0.006 0.000 1.122 32 S HN 0.131 nan 8.310 nan 0.000 0.466 33 I N -1.456 119.055 120.570 -0.099 0.000 2.646 33 I HA 0.780 4.950 4.170 -0.001 0.000 0.299 33 I C -1.110 175.110 176.117 0.173 0.000 1.036 33 I CA -0.981 60.298 61.300 -0.034 0.000 1.074 33 I CB 2.072 39.982 38.000 -0.149 0.000 1.258 33 I HN 0.617 nan 8.210 nan 0.000 0.430 34 K N 3.979 124.424 120.400 0.074 0.000 2.422 34 K HA 0.675 4.995 4.320 -0.001 0.000 0.251 34 K C -1.179 175.255 176.600 -0.277 0.000 0.933 34 K CA -0.902 55.341 56.287 -0.074 0.000 0.798 34 K CB 3.125 35.356 32.500 -0.448 0.000 1.238 34 K HN 0.621 nan 8.250 nan 0.000 0.428 35 R N 1.903 122.068 120.500 -0.557 0.000 2.535 35 R HA 0.197 4.536 4.340 -0.001 0.000 0.274 35 R C -1.655 174.324 176.300 -0.535 0.000 1.090 35 R CA -0.721 54.843 56.100 -0.892 0.000 0.930 35 R CB 1.687 30.754 30.300 -2.054 0.000 1.223 35 R HN 0.492 nan 8.270 nan 0.000 0.441 36 K N 4.552 124.714 120.400 -0.397 0.000 2.264 36 K HA 0.264 4.584 4.320 -0.001 0.000 0.277 36 K C -1.268 175.104 176.600 -0.379 0.000 1.067 36 K CA -0.340 55.825 56.287 -0.204 0.000 0.900 36 K CB 0.494 32.944 32.500 -0.083 0.000 1.124 36 K HN 0.298 nan 8.250 nan 0.000 0.469 37 F N 2.568 122.364 119.950 -0.257 0.000 2.396 37 F HA 0.212 4.738 4.527 -0.002 0.000 0.343 37 F C 0.569 176.033 175.800 -0.560 0.000 1.104 37 F CA -0.132 57.578 58.000 -0.485 0.000 1.161 37 F CB 1.443 40.119 39.000 -0.540 0.000 1.146 37 F HN 0.454 nan 8.300 nan 0.000 0.522 38 Q N 3.298 122.718 119.800 -0.634 0.000 2.340 38 Q HA 0.587 4.926 4.340 -0.001 0.000 0.268 38 Q C -1.720 173.764 176.000 -0.859 0.000 1.031 38 Q CA -0.399 55.085 55.803 -0.532 0.000 0.804 38 Q CB 1.265 29.829 28.738 -0.289 0.000 1.286 38 Q HN 0.565 nan 8.270 nan 0.000 0.448 39 F N 0.046 119.895 119.950 -0.169 0.000 2.661 39 F HA 0.406 4.932 4.527 -0.001 0.000 0.347 39 F C 1.333 177.045 175.800 -0.147 0.000 1.086 39 F CA -0.795 57.079 58.000 -0.210 0.000 1.016 39 F CB 1.338 40.108 39.000 -0.383 0.000 1.368 39 F HN 0.591 nan 8.300 nan 0.000 0.505 40 S N -0.822 114.932 115.700 0.091 0.000 2.387 40 S HA -0.042 4.427 4.470 -0.001 0.000 0.226 40 S C -0.134 174.463 174.600 -0.006 0.000 1.026 40 S CA 1.651 59.880 58.200 0.049 0.000 0.972 40 S CB -0.615 62.630 63.200 0.074 0.000 0.814 40 S HN 0.766 nan 8.310 nan 0.000 0.477 41 D N -2.087 118.240 120.400 -0.121 0.000 2.759 41 D HA 0.175 4.814 4.640 -0.001 0.000 0.321 41 D C 0.212 176.214 176.300 -0.497 0.000 1.267 41 D CA -0.727 53.047 54.000 -0.376 0.000 0.933 41 D CB -0.542 40.198 40.800 -0.100 0.000 1.431 41 D HN 0.024 nan 8.370 nan 0.000 0.504 42 F N 0.698 120.167 119.950 -0.802 0.000 2.186 42 F HA -0.032 4.495 4.527 -0.001 0.000 0.299 42 F C 1.779 177.454 175.800 -0.208 0.000 1.090 42 F CA 1.643 59.376 58.000 -0.446 0.000 1.307 42 F CB -0.220 38.629 39.000 -0.252 0.000 1.019 42 F HN 0.412 nan 8.300 nan 0.000 0.489 43 N N 0.912 119.494 118.700 -0.196 0.000 2.069 43 N HA -0.230 4.509 4.740 -0.001 0.000 0.191 43 N C 1.784 177.129 175.510 -0.274 0.000 1.031 43 N CA 2.037 54.976 53.050 -0.185 0.000 0.852 43 N CB -0.281 38.193 38.487 -0.021 0.000 1.018 43 N HN 0.508 nan 8.380 nan 0.000 0.423 44 E N 0.318 120.326 120.200 -0.319 0.000 2.058 44 E HA -0.149 4.200 4.350 -0.001 0.000 0.194 44 E C 2.033 177.938 176.600 -1.157 0.000 0.997 44 E CA 1.163 57.184 56.400 -0.630 0.000 0.801 44 E CB -0.190 29.186 29.700 -0.540 0.000 0.746 44 E HN 0.462 nan 8.360 nan 0.000 0.450 45 A N 1.580 123.815 122.820 -0.976 0.000 1.908 45 A HA -0.202 4.117 4.320 -0.001 0.000 0.218 45 A C 1.927 179.094 177.584 -0.694 0.000 1.181 45 A CA 1.137 52.566 52.037 -1.013 0.000 0.627 45 A CB -1.022 17.736 19.000 -0.402 0.000 0.818 45 A HN 0.555 nan 8.150 nan 0.000 0.445 46 W N 0.632 121.400 121.300 -0.887 0.000 2.388 46 W HA -0.114 4.546 4.660 -0.001 0.000 0.294 46 W C 2.128 178.391 176.519 -0.428 0.000 1.212 46 W CA 1.381 58.294 57.345 -0.720 0.000 1.271 46 W CB -0.412 28.496 29.460 -0.921 0.000 1.126 46 W HN 0.401 nan 8.180 nan 0.000 0.535 47 G N 0.610 109.234 108.800 -0.293 0.000 2.440 47 G HA2 -0.388 3.571 3.960 -0.001 0.000 0.218 47 G HA3 -0.388 3.571 3.960 -0.001 0.000 0.218 47 G C 1.299 176.118 174.900 -0.134 0.000 1.154 47 G CA 1.127 46.148 45.100 -0.131 0.000 0.767 47 G HN 0.338 nan 8.290 nan 0.000 0.552 48 F N 1.200 120.857 119.950 -0.488 0.000 2.051 48 F HA -0.011 4.515 4.527 -0.001 0.000 0.296 48 F C 2.814 178.436 175.800 -0.297 0.000 1.122 48 F CA 1.924 59.695 58.000 -0.382 0.000 1.201 48 F CB -0.302 38.189 39.000 -0.848 0.000 0.978 48 F HN 0.081 nan 8.300 nan 0.000 0.472 49 M N -0.043 119.167 119.600 -0.649 0.000 2.144 49 M HA -0.257 4.223 4.480 -0.001 0.000 0.260 49 M C 2.284 178.241 176.300 -0.571 0.000 1.067 49 M CA 1.904 56.764 55.300 -0.733 0.000 1.095 49 M CB -0.698 31.273 32.600 -1.049 0.000 1.365 49 M HN 0.173 nan 8.290 nan 0.000 0.406 50 S N 0.054 115.327 115.700 -0.711 0.000 2.374 50 S HA -0.143 4.327 4.470 -0.001 0.000 0.227 50 S C 1.856 176.336 174.600 -0.200 0.000 1.037 50 S CA 1.266 59.176 58.200 -0.483 0.000 1.024 50 S CB -0.320 62.631 63.200 -0.415 0.000 0.861 50 S HN 0.453 nan 8.310 nan 0.000 0.456 51 R N 0.299 120.717 120.500 -0.136 0.000 2.075 51 R HA -0.010 4.330 4.340 -0.001 0.000 0.232 51 R C 2.243 178.631 176.300 0.147 0.000 1.126 51 R CA 1.183 57.319 56.100 0.060 0.000 0.963 51 R CB -0.577 29.791 30.300 0.112 0.000 0.858 51 R HN 0.281 nan 8.270 nan 0.000 0.435 52 V N 1.147 121.070 119.914 0.015 0.000 2.407 52 V HA -0.225 3.894 4.120 -0.001 0.000 0.248 52 V C 2.494 178.560 176.094 -0.048 0.000 1.055 52 V CA 1.869 64.168 62.300 -0.001 0.000 1.049 52 V CB -0.747 30.980 31.823 -0.160 0.000 0.662 52 V HN 0.369 nan 8.190 nan 0.000 0.455 53 A N 0.100 122.935 122.820 0.025 0.000 1.883 53 A HA -0.183 4.137 4.320 -0.001 0.000 0.217 53 A C 2.240 179.798 177.584 -0.043 0.000 1.186 53 A CA 1.926 53.981 52.037 0.031 0.000 0.624 53 A CB -0.592 18.432 19.000 0.039 0.000 0.822 53 A HN 0.469 nan 8.150 nan 0.000 0.444 54 L N -2.118 119.074 121.223 -0.053 0.000 1.989 54 L HA -0.245 4.094 4.340 -0.001 0.000 0.211 54 L C 2.658 179.430 176.870 -0.164 0.000 1.071 54 L CA 2.373 57.169 54.840 -0.074 0.000 0.749 54 L CB -0.922 41.119 42.059 -0.031 0.000 0.890 54 L HN 0.642 nan 8.230 nan 0.000 0.431 55 Y N 0.789 120.846 120.300 -0.405 0.000 2.128 55 Y HA -0.319 4.231 4.550 -0.001 0.000 0.284 55 Y C 2.543 178.171 175.900 -0.454 0.000 1.154 55 Y CA 1.653 59.375 58.100 -0.629 0.000 1.149 55 Y CB -0.334 37.291 38.460 -1.391 0.000 0.976 55 Y HN 0.124 nan 8.280 nan 0.000 0.505 56 A N -0.191 122.428 122.820 -0.335 0.000 1.883 56 A HA -0.252 4.068 4.320 -0.001 0.000 0.217 56 A C 1.936 179.171 177.584 -0.581 0.000 1.186 56 A CA 2.249 54.000 52.037 -0.477 0.000 0.624 56 A CB -1.031 17.736 19.000 -0.388 0.000 0.822 56 A HN 0.565 nan 8.150 nan 0.000 0.444 57 D N -1.182 119.042 120.400 -0.293 0.000 2.234 57 D HA -0.063 4.577 4.640 -0.001 0.000 0.205 57 D C 1.925 178.107 176.300 -0.197 0.000 0.962 57 D CA 1.074 54.994 54.000 -0.134 0.000 0.855 57 D CB -0.048 40.754 40.800 0.004 0.000 0.951 57 D HN 0.535 nan 8.370 nan 0.000 0.500 58 K N 0.096 120.323 120.400 -0.288 0.000 2.025 58 K HA -0.099 4.220 4.320 -0.001 0.000 0.207 58 K C 1.759 178.158 176.600 -0.335 0.000 1.049 58 K CA 1.501 57.616 56.287 -0.286 0.000 0.933 58 K CB 0.074 32.385 32.500 -0.315 0.000 0.714 58 K HN 0.141 nan 8.250 nan 0.000 0.438 59 V N -1.541 118.060 119.914 -0.522 0.000 3.623 59 V HA 0.051 4.170 4.120 -0.001 0.000 0.271 59 V C -0.017 175.895 176.094 -0.303 0.000 1.248 59 V CA 0.930 62.961 62.300 -0.449 0.000 1.156 59 V CB -0.555 30.881 31.823 -0.645 0.000 0.870 59 V HN 0.504 nan 8.190 nan 0.000 0.453 60 D N 0.664 120.875 120.400 -0.316 0.000 2.699 60 D HA -0.274 4.366 4.640 -0.001 0.000 0.239 60 D C -0.310 175.874 176.300 -0.192 0.000 1.136 60 D CA 1.432 55.310 54.000 -0.203 0.000 0.668 60 D CB -2.008 38.767 40.800 -0.043 0.000 1.060 60 D HN 0.996 nan 8.370 nan 0.000 0.429 61 H N -0.046 118.662 119.070 -0.603 0.000 3.181 61 H HA 0.483 5.038 4.556 -0.001 0.000 0.331 61 H C -1.084 173.927 175.328 -0.528 0.000 0.988 61 H CA -0.612 55.203 56.048 -0.387 0.000 1.449 61 H CB 0.694 30.316 29.762 -0.233 0.000 1.749 61 H HN 0.195 nan 8.280 nan 0.000 0.501 62 H N 4.640 123.459 119.070 -0.419 0.000 2.492 62 H HA 0.364 4.920 4.556 -0.001 0.000 0.345 62 H C -2.201 172.865 175.328 -0.437 0.000 1.136 62 H CA -1.895 53.930 56.048 -0.371 0.000 1.202 62 H CB 1.274 30.873 29.762 -0.272 0.000 1.524 62 H HN 0.491 nan 8.280 nan 0.000 0.506 63 P HA 0.096 nan 4.420 nan 0.000 0.277 63 P C -0.746 176.357 177.300 -0.328 0.000 1.240 63 P CA -0.620 62.207 63.100 -0.454 0.000 0.798 63 P CB 0.904 32.116 31.700 -0.814 0.000 0.979 64 N N 2.439 121.095 118.700 -0.074 0.000 2.469 64 N HA 0.245 4.984 4.740 -0.001 0.000 0.239 64 N C -0.824 174.858 175.510 0.286 0.000 1.053 64 N CA -0.259 52.846 53.050 0.091 0.000 0.937 64 N CB -0.077 38.464 38.487 0.089 0.000 1.163 64 N HN 0.401 nan 8.380 nan 0.000 0.509 65 W N 2.227 123.634 121.300 0.178 0.000 2.785 65 W HA 0.484 5.143 4.660 -0.002 0.000 0.333 65 W C -1.601 175.090 176.519 0.287 0.000 1.062 65 W CA -1.745 55.740 57.345 0.232 0.000 1.233 65 W CB -0.501 29.090 29.460 0.220 0.000 1.413 65 W HN 0.281 nan 8.180 nan 0.000 0.489 66 Y N 4.596 125.091 120.300 0.325 0.000 2.388 66 Y HA 0.359 4.908 4.550 -0.001 0.000 0.328 66 Y C -0.467 175.520 175.900 0.145 0.000 0.963 66 Y CA -1.668 56.545 58.100 0.189 0.000 1.240 66 Y CB 0.693 39.252 38.460 0.165 0.000 1.118 66 Y HN 0.646 nan 8.280 nan 0.000 0.484 67 N N 5.122 123.737 118.700 -0.142 0.000 2.438 67 N HA 0.496 5.236 4.740 -0.001 0.000 0.282 67 N C -1.879 173.450 175.510 -0.301 0.000 1.037 67 N CA -0.257 52.698 53.050 -0.159 0.000 0.942 67 N CB 1.287 39.744 38.487 -0.050 0.000 1.136 67 N HN 0.412 nan 8.380 nan 0.000 0.481 68 V N 5.954 125.742 119.914 -0.209 0.000 2.445 68 V HA 0.192 4.311 4.120 -0.001 0.000 0.283 68 V C 0.001 176.156 176.094 0.101 0.000 1.014 68 V CA -0.519 61.699 62.300 -0.137 0.000 0.852 68 V CB -0.038 31.648 31.823 -0.228 0.000 1.021 68 V HN 0.924 nan 8.190 nan 0.000 0.435 69 Y N 5.050 125.352 120.300 0.004 0.000 2.778 69 Y HA -0.465 4.085 4.550 -0.001 0.000 0.474 69 Y C 1.720 177.761 175.900 0.236 0.000 1.113 69 Y CA 2.703 60.864 58.100 0.103 0.000 2.828 69 Y CB -0.660 37.810 38.460 0.017 0.000 1.132 69 Y HN 0.768 nan 8.280 nan 0.000 0.612 70 N N 0.963 119.599 118.700 -0.106 0.000 2.270 70 N HA 0.152 4.891 4.740 -0.001 0.000 0.198 70 N C -0.259 175.301 175.510 0.084 0.000 1.117 70 N CA 0.983 53.942 53.050 -0.151 0.000 0.845 70 N CB 0.289 38.651 38.487 -0.208 0.000 0.980 70 N HN 0.447 nan 8.380 nan 0.000 0.486 71 T N 0.555 115.167 114.554 0.096 0.000 2.829 71 T HA 0.515 4.864 4.350 -0.001 0.000 0.280 71 T C -0.941 173.830 174.700 0.118 0.000 0.999 71 T CA -0.481 61.670 62.100 0.086 0.000 0.983 71 T CB 2.263 71.160 68.868 0.048 0.000 0.968 71 T HN -0.111 nan 8.240 nan 0.000 0.446 72 V N 3.426 123.453 119.914 0.189 0.000 2.419 72 V HA 0.369 4.488 4.120 -0.001 0.000 0.287 72 V C -0.699 175.598 176.094 0.338 0.000 1.017 72 V CA -0.958 61.505 62.300 0.272 0.000 0.844 72 V CB 1.551 33.618 31.823 0.406 0.000 1.011 72 V HN 0.788 nan 8.190 nan 0.000 0.429 73 D N 3.805 124.388 120.400 0.305 0.000 2.317 73 D HA 0.567 5.206 4.640 -0.001 0.000 0.234 73 D C -0.642 175.889 176.300 0.384 0.000 1.112 73 D CA 0.092 54.272 54.000 0.299 0.000 0.840 73 D CB 1.759 42.745 40.800 0.311 0.000 1.078 73 D HN 0.300 nan 8.370 nan 0.000 0.486 74 V N 3.623 123.741 119.914 0.341 0.000 2.604 74 V HA 0.493 4.612 4.120 -0.001 0.000 0.305 74 V C -0.159 176.136 176.094 0.335 0.000 1.043 74 V CA -0.907 61.649 62.300 0.427 0.000 0.888 74 V CB 1.875 34.067 31.823 0.614 0.000 0.995 74 V HN 0.513 nan 8.190 nan 0.000 0.429 75 E N 3.815 124.197 120.200 0.303 0.000 2.246 75 E HA 0.643 4.992 4.350 -0.001 0.000 0.266 75 E C -1.853 174.844 176.600 0.162 0.000 0.880 75 E CA -0.627 55.908 56.400 0.225 0.000 0.762 75 E CB 1.784 31.566 29.700 0.136 0.000 1.180 75 E HN 0.651 nan 8.360 nan 0.000 0.416 76 L N 3.582 124.871 121.223 0.111 0.000 2.333 76 L HA 0.612 4.951 4.340 -0.001 0.000 0.280 76 L C -0.434 176.397 176.870 -0.065 0.000 1.004 76 L CA -0.586 54.235 54.840 -0.032 0.000 0.820 76 L CB 1.623 43.578 42.059 -0.172 0.000 1.247 76 L HN 0.629 nan 8.230 nan 0.000 0.416 77 S N 0.492 116.170 115.700 -0.037 0.000 2.615 77 S HA 0.554 5.023 4.470 -0.001 0.000 0.269 77 S C -0.762 173.864 174.600 0.043 0.000 1.161 77 S CA -0.807 57.390 58.200 -0.005 0.000 0.817 77 S CB 2.025 65.231 63.200 0.010 0.000 1.131 77 S HN 0.366 nan 8.310 nan 0.000 0.467 78 T N 1.846 116.453 114.554 0.089 0.000 2.770 78 T HA 0.336 4.685 4.350 -0.001 0.000 0.297 78 T C 0.935 175.693 174.700 0.097 0.000 0.997 78 T CA -0.462 61.728 62.100 0.150 0.000 0.949 78 T CB 0.462 69.432 68.868 0.170 0.000 0.941 78 T HN 0.768 nan 8.240 nan 0.000 0.457 79 H N 3.223 122.307 119.070 0.024 0.000 2.319 79 H HA -0.106 4.449 4.556 -0.001 0.000 0.299 79 H C 0.824 176.165 175.328 0.022 0.000 1.092 79 H CA 1.671 57.727 56.048 0.014 0.000 1.302 79 H CB 0.355 30.117 29.762 0.000 0.000 1.373 79 H HN 0.474 nan 8.280 nan 0.000 0.497 80 D N 0.067 120.493 120.400 0.043 0.000 2.378 80 D HA -0.024 4.615 4.640 -0.001 0.000 0.222 80 D C 1.468 177.740 176.300 -0.046 0.000 0.980 80 D CA 0.874 54.871 54.000 -0.006 0.000 0.907 80 D CB -0.017 40.824 40.800 0.069 0.000 0.899 80 D HN 0.485 nan 8.370 nan 0.000 0.527 81 A N -0.348 122.449 122.820 -0.039 0.000 2.431 81 A HA 0.556 4.875 4.320 -0.001 0.000 0.239 81 A C 1.296 178.849 177.584 -0.052 0.000 1.230 81 A CA 0.693 52.712 52.037 -0.030 0.000 0.928 81 A CB 0.259 19.263 19.000 0.006 0.000 1.006 81 A HN 0.105 nan 8.150 nan 0.000 0.520 82 A N -1.693 121.064 122.820 -0.105 0.000 2.783 82 A HA 0.194 4.514 4.320 -0.001 0.000 0.292 82 A C 1.370 178.938 177.584 -0.027 0.000 1.495 82 A CA 1.597 53.578 52.037 -0.095 0.000 0.787 82 A CB -1.569 17.373 19.000 -0.097 0.000 1.017 82 A HN 2.406 nan 8.150 nan 0.000 0.516 83 G N -2.406 106.392 108.800 -0.003 0.000 2.360 83 G HA2 0.517 4.476 3.960 -0.001 0.000 0.276 83 G HA3 0.517 4.476 3.960 -0.001 0.000 0.276 83 G C -0.829 174.090 174.900 0.031 0.000 1.256 83 G CA -0.459 44.655 45.100 0.022 0.000 0.890 83 G HN 0.889 nan 8.290 nan 0.000 0.486 84 L N 1.401 122.653 121.223 0.048 0.000 2.350 84 L HA 0.636 4.975 4.340 -0.001 0.000 0.275 84 L C 1.089 178.013 176.870 0.090 0.000 1.099 84 L CA -0.228 54.643 54.840 0.051 0.000 0.808 84 L CB 1.650 43.764 42.059 0.091 0.000 1.149 84 L HN 0.932 nan 8.230 nan 0.000 0.442 85 T N -2.676 111.924 114.554 0.076 0.000 2.858 85 T HA 0.294 4.644 4.350 -0.001 0.000 0.285 85 T C 0.699 175.475 174.700 0.126 0.000 1.052 85 T CA -0.860 61.284 62.100 0.073 0.000 1.009 85 T CB 1.421 70.292 68.868 0.004 0.000 1.241 85 T HN 0.522 nan 8.240 nan 0.000 0.542 86 E N 0.443 120.691 120.200 0.080 0.000 2.160 86 E HA -0.155 4.195 4.350 -0.001 0.000 0.195 86 E C 1.823 178.437 176.600 0.023 0.000 0.991 86 E CA 1.122 57.577 56.400 0.091 0.000 0.810 86 E CB -0.149 29.560 29.700 0.014 0.000 0.742 86 E HN 0.621 nan 8.360 nan 0.000 0.466 87 K N 0.652 120.964 120.400 -0.147 0.000 2.211 87 K HA -0.137 4.182 4.320 -0.001 0.000 0.204 87 K C 1.695 178.114 176.600 -0.302 0.000 1.047 87 K CA 1.153 57.218 56.287 -0.371 0.000 0.935 87 K CB 0.041 32.017 32.500 -0.872 0.000 0.728 87 K HN 0.114 nan 8.250 nan 0.000 0.452 88 D N 0.114 120.407 120.400 -0.178 0.000 2.123 88 D HA -0.102 4.537 4.640 -0.001 0.000 0.200 88 D C 1.783 177.865 176.300 -0.363 0.000 0.976 88 D CA 1.153 55.044 54.000 -0.183 0.000 0.831 88 D CB -0.148 40.483 40.800 -0.282 0.000 0.974 88 D HN 0.145 nan 8.370 nan 0.000 0.469 89 F N 1.689 121.546 119.950 -0.155 0.000 2.206 89 F HA -0.024 4.502 4.527 -0.001 0.000 0.298 89 F C 2.576 178.296 175.800 -0.134 0.000 1.090 89 F CA 0.710 58.603 58.000 -0.179 0.000 1.323 89 F CB -0.331 38.601 39.000 -0.112 0.000 1.028 89 F HN -0.099 nan 8.300 nan 0.000 0.492 90 A N 0.007 122.878 122.820 0.085 0.000 1.902 90 A HA -0.160 4.160 4.320 -0.001 0.000 0.217 90 A C 2.070 179.677 177.584 0.039 0.000 1.181 90 A CA 1.453 53.536 52.037 0.077 0.000 0.623 90 A CB -0.975 18.086 19.000 0.102 0.000 0.818 90 A HN 0.338 nan 8.150 nan 0.000 0.443 91 L N -0.100 121.146 121.223 0.038 0.000 2.017 91 L HA -0.046 4.294 4.340 -0.001 0.000 0.208 91 L C 2.652 179.473 176.870 -0.082 0.000 1.073 91 L CA 2.251 57.101 54.840 0.017 0.000 0.745 91 L CB -1.025 41.109 42.059 0.125 0.000 0.894 91 L HN 0.339 nan 8.230 nan 0.000 0.432 92 A N -0.512 122.151 122.820 -0.262 0.000 1.908 92 A HA -0.282 4.037 4.320 -0.001 0.000 0.218 92 A C 2.360 179.967 177.584 0.038 0.000 1.181 92 A CA 2.114 53.892 52.037 -0.432 0.000 0.627 92 A CB -0.667 17.537 19.000 -1.327 0.000 0.818 92 A HN 0.450 nan 8.150 nan 0.000 0.445 93 K N -0.643 119.761 120.400 0.008 0.000 2.026 93 K HA -0.124 4.195 4.320 -0.001 0.000 0.208 93 K C 1.641 178.284 176.600 0.072 0.000 1.048 93 K CA 1.827 58.165 56.287 0.085 0.000 0.929 93 K CB -0.782 31.754 32.500 0.060 0.000 0.713 93 K HN 0.379 nan 8.250 nan 0.000 0.439 94 F N 0.838 120.681 119.950 -0.177 0.000 2.095 94 F HA -0.227 4.300 4.527 -0.000 0.000 0.298 94 F C 1.961 177.701 175.800 -0.100 0.000 1.104 94 F CA 2.068 59.889 58.000 -0.299 0.000 1.232 94 F CB -0.183 38.266 39.000 -0.918 0.000 0.987 94 F HN 0.017 nan 8.300 nan 0.000 0.475 95 M N -0.135 119.577 119.600 0.187 0.000 2.080 95 M HA -0.250 4.230 4.480 -0.001 0.000 0.260 95 M C 1.760 178.338 176.300 0.465 0.000 1.068 95 M CA 1.944 57.435 55.300 0.319 0.000 1.109 95 M CB -0.724 32.180 32.600 0.508 0.000 1.342 95 M HN 0.065 nan 8.290 nan 0.000 0.405 96 D N 0.677 121.387 120.400 0.517 0.000 2.123 96 D HA -0.155 4.485 4.640 -0.001 0.000 0.196 96 D C 1.603 178.055 176.300 0.254 0.000 0.992 96 D CA 1.276 55.568 54.000 0.487 0.000 0.833 96 D CB -0.423 40.625 40.800 0.413 0.000 0.954 96 D HN 0.304 nan 8.370 nan 0.000 0.455 97 D N 0.041 120.484 120.400 0.071 0.000 2.117 97 D HA -0.047 4.592 4.640 -0.001 0.000 0.198 97 D C 1.992 178.251 176.300 -0.067 0.000 0.982 97 D CA 1.185 55.154 54.000 -0.053 0.000 0.828 97 D CB -0.321 40.366 40.800 -0.188 0.000 0.967 97 D HN 0.145 nan 8.370 nan 0.000 0.464 98 A N 0.834 123.577 122.820 -0.128 0.000 1.969 98 A HA 0.009 4.328 4.320 -0.001 0.000 0.218 98 A C 2.238 180.073 177.584 0.418 0.000 1.169 98 A CA 1.938 53.986 52.037 0.018 0.000 0.635 98 A CB -0.471 18.471 19.000 -0.097 0.000 0.810 98 A HN 0.231 nan 8.150 nan 0.000 0.445 99 A N -0.691 122.434 122.820 0.508 0.000 2.016 99 A HA -0.006 4.314 4.320 -0.001 0.000 0.217 99 A C 2.038 179.862 177.584 0.399 0.000 1.162 99 A CA 1.429 53.770 52.037 0.506 0.000 0.662 99 A CB -0.334 18.829 19.000 0.272 0.000 0.812 99 A HN 0.469 nan 8.150 nan 0.000 0.450 100 K N 0.085 120.626 120.400 0.235 0.000 2.152 100 K HA -0.183 4.137 4.320 -0.001 0.000 0.206 100 K C 1.233 177.878 176.600 0.075 0.000 1.048 100 K CA 1.391 57.754 56.287 0.127 0.000 0.933 100 K CB -0.167 32.375 32.500 0.069 0.000 0.721 100 K HN 0.393 nan 8.250 nan 0.000 0.447 101 N N -0.128 118.580 118.700 0.015 0.000 2.430 101 N HA -0.108 4.632 4.740 -0.001 0.000 0.186 101 N C 0.215 175.543 175.510 -0.304 0.000 1.032 101 N CA 0.953 53.879 53.050 -0.206 0.000 0.893 101 N CB -0.052 38.195 38.487 -0.400 0.000 0.957 101 N HN 0.036 nan 8.380 nan 0.000 0.442 102 F N 0.000 120.010 119.950 0.100 0.000 2.286 102 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 102 F CA 0.000 58.071 58.000 0.118 0.000 1.383 102 F CB 0.000 39.159 39.000 0.265 0.000 1.145 102 F HN 0.000 nan 8.300 nan 0.000 0.574