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 3og0_1_R DATA FIRST_RESID 1 DATA SEQUENCE MYAVFQSGGK QHRVSEGQTV RLEKLDIATG ETVEFAEVLM IANGEEVKIG DATA SEQUENCE VPFVDGGVIK AEVVAHGRGE KVKIVKFRRR KHYRKQQGHR QWFTDVKITG DATA SEQUENCE ISA 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 0.000 176.255 176.300 -0.074 0.000 1.140 1 M CA 0.000 55.222 55.300 -0.130 0.000 0.988 1 M CB 0.000 32.565 32.600 -0.059 0.000 1.302 2 Y N 0.501 120.829 120.300 0.046 0.000 2.285 2 Y HA 0.469 5.019 4.550 -0.000 0.000 0.356 2 Y C 1.215 177.163 175.900 0.081 0.000 1.267 2 Y CA 0.529 58.663 58.100 0.057 0.000 1.574 2 Y CB 0.463 38.950 38.460 0.044 0.000 1.378 2 Y HN 0.528 nan 8.280 nan 0.000 0.679 3 A N -0.368 122.635 122.820 0.305 0.000 2.948 3 A HA 0.379 4.699 4.320 -0.000 0.000 0.220 3 A C -0.841 176.920 177.584 0.296 0.000 1.392 3 A CA -0.216 51.977 52.037 0.260 0.000 1.430 3 A CB -1.017 18.125 19.000 0.237 0.000 1.161 3 A HN 0.783 nan 8.150 nan 0.000 0.840 4 V N -0.040 119.981 119.914 0.179 0.000 2.720 4 V HA 0.659 4.779 4.120 -0.000 0.000 0.307 4 V C -0.074 176.134 176.094 0.189 0.000 1.071 4 V CA 1.024 63.362 62.300 0.064 0.000 1.199 4 V CB -0.345 31.464 31.823 -0.023 0.000 0.900 4 V HN 1.360 nan 8.190 nan 0.000 0.494 5 F N 0.993 120.980 119.950 0.061 0.000 3.016 5 F HA 0.792 5.319 4.527 -0.000 0.000 0.324 5 F C -0.726 175.110 175.800 0.061 0.000 1.196 5 F CA -1.407 56.631 58.000 0.063 0.000 0.929 5 F CB 1.621 40.554 39.000 -0.111 0.000 1.440 5 F HN 0.629 nan 8.300 nan 0.000 0.505 6 Q N 1.443 121.503 119.800 0.433 0.000 2.282 6 Q HA 0.688 5.028 4.340 -0.000 0.000 0.260 6 Q C -0.669 175.513 176.000 0.304 0.000 0.964 6 Q CA -0.014 55.961 55.803 0.286 0.000 0.880 6 Q CB 2.047 30.994 28.738 0.347 0.000 1.286 6 Q HN 0.942 nan 8.270 nan 0.000 0.445 7 S N 1.558 117.385 115.700 0.212 0.000 4.341 7 S HA 0.634 5.104 4.470 -0.000 0.000 0.223 7 S C 1.203 175.920 174.600 0.196 0.000 1.085 7 S CA -0.254 58.078 58.200 0.219 0.000 1.732 7 S CB -0.341 62.986 63.200 0.212 0.000 0.999 7 S HN 0.693 nan 8.310 nan 0.000 0.742 8 G N 1.022 109.934 108.800 0.187 0.000 2.838 8 G HA2 0.213 4.173 3.960 -0.000 0.000 0.215 8 G HA3 0.213 4.173 3.960 -0.000 0.000 0.215 8 G C 0.908 175.888 174.900 0.134 0.000 1.327 8 G CA 0.995 46.191 45.100 0.160 0.000 0.802 8 G HN 1.531 nan 8.290 nan 0.000 0.658 9 G N -1.120 107.750 108.800 0.117 0.000 4.773 9 G HA2 0.571 4.531 3.960 -0.000 0.000 0.269 9 G HA3 0.571 4.531 3.960 -0.000 0.000 0.269 9 G C -0.307 174.623 174.900 0.051 0.000 0.992 9 G CA -0.096 45.054 45.100 0.083 0.000 0.775 9 G HN 0.583 nan 8.290 nan 0.000 0.471 10 K N -0.620 119.810 120.400 0.050 0.000 2.614 10 K HA 0.580 4.900 4.320 -0.000 0.000 0.293 10 K C -0.717 175.832 176.600 -0.085 0.000 1.045 10 K CA -0.795 55.469 56.287 -0.039 0.000 0.880 10 K CB 0.768 33.213 32.500 -0.092 0.000 1.552 10 K HN 0.115 nan 8.250 nan 0.000 0.404 11 Q N 0.083 119.734 119.800 -0.249 0.000 2.306 11 Q HA 0.610 4.950 4.340 -0.000 0.000 0.269 11 Q C -1.095 174.515 176.000 -0.650 0.000 1.053 11 Q CA -1.056 54.550 55.803 -0.328 0.000 0.879 11 Q CB 1.862 30.465 28.738 -0.224 0.000 1.344 11 Q HN 0.514 nan 8.270 nan 0.000 0.464 12 H N -0.062 118.613 119.070 -0.657 0.000 2.934 12 H HA 0.228 4.784 4.556 -0.000 0.000 0.340 12 H C -1.223 173.878 175.328 -0.377 0.000 1.008 12 H CA -0.649 55.078 56.048 -0.534 0.000 1.317 12 H CB 1.454 30.833 29.762 -0.638 0.000 1.670 12 H HN 0.205 nan 8.280 nan 0.000 0.516 13 R N 3.565 124.012 120.500 -0.088 0.000 2.272 13 R HA 0.361 4.701 4.340 -0.000 0.000 0.334 13 R C -1.295 175.076 176.300 0.118 0.000 1.117 13 R CA -0.251 55.858 56.100 0.014 0.000 0.966 13 R CB 0.047 30.338 30.300 -0.015 0.000 1.049 13 R HN 0.426 nan 8.270 nan 0.000 0.477 14 V N 3.635 123.657 119.914 0.179 0.000 2.577 14 V HA 0.239 4.359 4.120 -0.000 0.000 0.303 14 V C 0.084 176.290 176.094 0.186 0.000 1.042 14 V CA -0.393 62.022 62.300 0.192 0.000 0.872 14 V CB 2.170 34.135 31.823 0.237 0.000 0.998 14 V HN 0.913 nan 8.190 nan 0.000 0.423 15 S N 4.338 120.115 115.700 0.129 0.000 2.562 15 S HA 0.367 4.837 4.470 -0.000 0.000 0.256 15 S C 0.005 174.648 174.600 0.072 0.000 1.248 15 S CA 0.077 58.322 58.200 0.074 0.000 0.988 15 S CB 0.496 63.709 63.200 0.021 0.000 1.035 15 S HN 0.937 nan 8.310 nan 0.000 0.548 16 E N -0.662 119.563 120.200 0.041 0.000 2.134 16 E HA 0.575 4.925 4.350 -0.000 0.000 0.278 16 E C 0.459 177.077 176.600 0.029 0.000 0.959 16 E CA -0.430 55.992 56.400 0.037 0.000 0.783 16 E CB 0.975 30.689 29.700 0.024 0.000 1.095 16 E HN 0.883 nan 8.360 nan 0.000 0.399 17 G N 3.194 112.013 108.800 0.031 0.000 2.278 17 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.210 17 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.210 17 G C -0.024 174.893 174.900 0.028 0.000 1.000 17 G CA 0.050 45.164 45.100 0.024 0.000 0.635 17 G HN 0.685 nan 8.290 nan 0.000 0.495 18 Q N 1.435 121.259 119.800 0.040 0.000 2.259 18 Q HA 0.690 5.030 4.340 -0.000 0.000 0.249 18 Q C -0.021 176.009 176.000 0.050 0.000 0.914 18 Q CA -0.143 55.687 55.803 0.045 0.000 0.904 18 Q CB 1.145 29.915 28.738 0.053 0.000 1.213 18 Q HN 0.148 nan 8.270 nan 0.000 0.428 19 T N 1.050 115.631 114.554 0.045 0.000 2.788 19 T HA 0.443 4.793 4.350 -0.000 0.000 0.287 19 T C -0.190 174.544 174.700 0.058 0.000 1.007 19 T CA -0.514 61.611 62.100 0.041 0.000 1.005 19 T CB 0.891 69.778 68.868 0.033 0.000 1.012 19 T HN 0.481 nan 8.240 nan 0.000 0.530 20 V N 0.835 120.776 119.914 0.044 0.000 3.120 20 V HA 0.474 4.594 4.120 -0.000 0.000 0.303 20 V C -0.583 175.526 176.094 0.026 0.000 1.238 20 V CA -1.260 61.065 62.300 0.042 0.000 1.008 20 V CB 2.416 34.249 31.823 0.016 0.000 1.064 20 V HN 0.921 nan 8.190 nan 0.000 0.434 21 R N 4.446 124.994 120.500 0.080 0.000 2.312 21 R HA 0.899 5.239 4.340 -0.000 0.000 0.311 21 R C -1.269 175.082 176.300 0.085 0.000 1.004 21 R CA -0.439 55.782 56.100 0.201 0.000 0.902 21 R CB 1.322 31.867 30.300 0.408 0.000 1.073 21 R HN 0.707 nan 8.270 nan 0.000 0.457 22 L N -1.206 120.081 121.223 0.106 0.000 2.491 22 L HA 0.586 4.926 4.340 -0.000 0.000 0.254 22 L C -0.761 176.215 176.870 0.177 0.000 1.048 22 L CA -1.596 53.310 54.840 0.110 0.000 0.855 22 L CB 1.842 43.916 42.059 0.026 0.000 1.466 22 L HN 0.436 nan 8.230 nan 0.000 0.409 23 E N 1.421 121.733 120.200 0.187 0.000 2.413 23 E HA 0.016 4.366 4.350 -0.000 0.000 0.263 23 E C -0.468 176.231 176.600 0.165 0.000 1.015 23 E CA -0.043 56.476 56.400 0.199 0.000 0.916 23 E CB 0.721 30.526 29.700 0.174 0.000 0.947 23 E HN 0.512 nan 8.360 nan 0.000 0.440 24 K N 2.836 123.356 120.400 0.199 0.000 2.510 24 K HA -0.141 4.179 4.320 -0.000 0.000 0.272 24 K C -0.408 176.273 176.600 0.135 0.000 1.025 24 K CA 0.169 56.565 56.287 0.182 0.000 1.134 24 K CB 0.283 32.892 32.500 0.181 0.000 0.827 24 K HN 0.231 nan 8.250 nan 0.000 0.485 25 L N 3.212 124.526 121.223 0.151 0.000 2.365 25 L HA 0.209 4.549 4.340 -0.000 0.000 0.267 25 L C 0.347 177.315 176.870 0.162 0.000 1.033 25 L CA -0.044 54.880 54.840 0.140 0.000 0.802 25 L CB 1.392 43.507 42.059 0.093 0.000 1.267 25 L HN 0.722 nan 8.230 nan 0.000 0.457 26 D N 1.449 121.892 120.400 0.072 0.000 3.060 26 D HA 0.238 4.878 4.640 -0.000 0.000 0.245 26 D C 0.535 176.839 176.300 0.007 0.000 1.274 26 D CA 0.179 54.189 54.000 0.017 0.000 0.864 26 D CB 0.557 41.353 40.800 -0.007 0.000 1.073 26 D HN 0.152 nan 8.370 nan 0.000 0.473 27 I N -0.187 120.418 120.570 0.058 0.000 3.941 27 I HA 0.724 4.894 4.170 -0.000 0.000 0.253 27 I C 0.121 176.226 176.117 -0.020 0.000 1.212 27 I CA -1.396 59.925 61.300 0.036 0.000 1.245 27 I CB 0.531 38.575 38.000 0.073 0.000 1.413 27 I HN -0.133 nan 8.210 nan 0.000 0.491 28 A N -0.386 122.444 122.820 0.016 0.000 2.517 28 A HA 0.600 4.920 4.320 -0.000 0.000 0.297 28 A C 0.186 177.788 177.584 0.030 0.000 1.050 28 A CA 0.258 52.270 52.037 -0.041 0.000 0.694 28 A CB 1.002 19.966 19.000 -0.060 0.000 1.277 28 A HN 0.822 nan 8.150 nan 0.000 0.400 29 T N 1.071 115.646 114.554 0.036 0.000 13.374 29 T HA -0.314 4.036 4.350 -0.000 0.000 0.418 29 T C 1.083 175.818 174.700 0.057 0.000 1.442 29 T CA 2.732 64.864 62.100 0.053 0.000 2.353 29 T CB -1.290 67.588 68.868 0.016 0.000 2.797 29 T HN 2.322 nan 8.240 nan 0.000 0.579 30 G N 1.737 110.552 108.800 0.024 0.000 3.598 30 G HA2 0.582 4.542 3.960 -0.000 0.000 0.320 30 G HA3 0.582 4.542 3.960 -0.000 0.000 0.320 30 G C -0.590 174.307 174.900 -0.005 0.000 1.560 30 G CA -0.012 45.093 45.100 0.008 0.000 0.904 30 G HN 0.655 nan 8.290 nan 0.000 0.489 31 E N 0.801 120.996 120.200 -0.008 0.000 3.078 31 E HA 0.692 5.042 4.350 -0.000 0.000 0.233 31 E C -0.392 176.183 176.600 -0.043 0.000 0.746 31 E CA -0.485 55.900 56.400 -0.025 0.000 1.490 31 E CB 1.376 31.060 29.700 -0.027 0.000 1.807 31 E HN 0.195 nan 8.360 nan 0.000 0.463 32 T N 0.920 115.437 114.554 -0.061 0.000 2.841 32 T HA 0.470 4.820 4.350 -0.000 0.000 0.285 32 T C -1.341 173.279 174.700 -0.133 0.000 0.991 32 T CA -0.664 61.385 62.100 -0.087 0.000 0.966 32 T CB 1.194 70.016 68.868 -0.077 0.000 0.962 32 T HN 0.341 nan 8.240 nan 0.000 0.438 33 V N 1.069 120.870 119.914 -0.188 0.000 2.686 33 V HA 0.773 4.893 4.120 -0.000 0.000 0.306 33 V C -0.960 174.851 176.094 -0.472 0.000 1.065 33 V CA -0.905 61.198 62.300 -0.328 0.000 0.894 33 V CB 2.004 33.611 31.823 -0.359 0.000 1.004 33 V HN 0.854 nan 8.190 nan 0.000 0.424 34 E N 3.857 123.735 120.200 -0.536 0.000 2.238 34 E HA 0.612 4.962 4.350 -0.000 0.000 0.267 34 E C -1.776 174.421 176.600 -0.671 0.000 0.887 34 E CA -0.593 55.515 56.400 -0.486 0.000 0.769 34 E CB 2.802 32.357 29.700 -0.242 0.000 1.187 34 E HN 0.733 nan 8.360 nan 0.000 0.416 35 F N 1.248 121.062 119.950 -0.227 0.000 2.319 35 F HA 0.309 4.836 4.527 -0.000 0.000 0.356 35 F C 1.005 176.672 175.800 -0.220 0.000 1.100 35 F CA -0.543 57.304 58.000 -0.256 0.000 1.220 35 F CB 0.897 39.672 39.000 -0.375 0.000 1.506 35 F HN 0.625 nan 8.300 nan 0.000 0.512 36 A N 1.013 123.780 122.820 -0.088 0.000 2.216 36 A HA -0.072 4.248 4.320 -0.000 0.000 0.214 36 A C 0.686 178.203 177.584 -0.113 0.000 1.160 36 A CA 0.607 52.598 52.037 -0.077 0.000 0.725 36 A CB -0.769 18.186 19.000 -0.075 0.000 0.784 36 A HN 0.603 nan 8.150 nan 0.000 0.472 37 E N -0.049 119.985 120.200 -0.278 0.000 2.167 37 E HA 0.480 4.830 4.350 -0.000 0.000 0.247 37 E C -0.716 175.572 176.600 -0.520 0.000 0.961 37 E CA -0.570 55.411 56.400 -0.698 0.000 0.797 37 E CB 0.667 29.384 29.700 -1.639 0.000 1.182 37 E HN 0.040 nan 8.360 nan 0.000 0.437 38 V N 4.343 124.316 119.914 0.099 0.000 2.483 38 V HA 0.370 4.490 4.120 -0.000 0.000 0.295 38 V C 0.069 176.449 176.094 0.478 0.000 1.035 38 V CA -0.956 61.541 62.300 0.328 0.000 0.896 38 V CB 1.085 33.037 31.823 0.215 0.000 0.986 38 V HN 0.806 nan 8.190 nan 0.000 0.447 39 L N 4.373 125.860 121.223 0.440 0.000 2.848 39 L HA 0.684 5.024 4.340 -0.000 0.000 0.240 39 L C -0.055 176.882 176.870 0.113 0.000 1.232 39 L CA 0.082 55.051 54.840 0.216 0.000 1.031 39 L CB -0.055 42.024 42.059 0.034 0.000 1.338 39 L HN 0.722 nan 8.230 nan 0.000 0.509 40 M N 1.386 121.068 119.600 0.138 0.000 2.781 40 M HA 0.307 4.787 4.480 -0.000 0.000 0.242 40 M C -2.420 173.961 176.300 0.136 0.000 0.828 40 M CA -0.288 55.071 55.300 0.099 0.000 0.850 40 M CB 1.559 34.184 32.600 0.041 0.000 1.708 40 M HN 0.045 nan 8.290 nan 0.000 0.597 41 I N 1.353 122.004 120.570 0.136 0.000 3.074 41 I HA 0.756 4.926 4.170 -0.000 0.000 0.310 41 I C 0.361 176.587 176.117 0.182 0.000 1.153 41 I CA -0.301 61.096 61.300 0.161 0.000 0.993 41 I CB 1.223 39.294 38.000 0.118 0.000 1.237 41 I HN 0.917 nan 8.210 nan 0.000 0.443 42 A N 3.126 126.051 122.820 0.177 0.000 2.453 42 A HA 0.270 4.590 4.320 -0.000 0.000 0.225 42 A C 1.072 178.695 177.584 0.065 0.000 2.127 42 A CA 1.126 53.255 52.037 0.153 0.000 0.864 42 A CB -0.561 18.459 19.000 0.033 0.000 1.440 42 A HN 0.978 nan 8.150 nan 0.000 0.566 43 N N -0.815 117.894 118.700 0.015 0.000 1.276 43 N HA -0.293 4.447 4.740 -0.000 0.000 0.137 43 N C 1.353 176.868 175.510 0.009 0.000 0.642 43 N CA 2.434 55.487 53.050 0.006 0.000 0.986 43 N CB -1.786 36.712 38.487 0.019 0.000 1.277 43 N HN 1.010 nan 8.380 nan 0.000 0.495 44 G N 0.433 109.244 108.800 0.019 0.000 2.437 44 G HA2 0.036 3.996 3.960 -0.000 0.000 0.212 44 G HA3 0.036 3.996 3.960 -0.000 0.000 0.212 44 G C 0.431 175.348 174.900 0.029 0.000 1.174 44 G CA 1.054 46.166 45.100 0.019 0.000 0.811 44 G HN 0.800 nan 8.290 nan 0.000 0.537 45 E N 0.419 120.642 120.200 0.037 0.000 2.314 45 E HA 0.217 4.567 4.350 -0.000 0.000 0.272 45 E C -1.205 175.430 176.600 0.058 0.000 0.884 45 E CA -0.580 55.846 56.400 0.044 0.000 0.753 45 E CB 2.070 31.791 29.700 0.033 0.000 1.213 45 E HN 0.223 nan 8.360 nan 0.000 0.432 46 E N 2.493 122.734 120.200 0.069 0.000 2.493 46 E HA 0.050 4.400 4.350 -0.000 0.000 0.255 46 E C -0.506 176.130 176.600 0.060 0.000 0.999 46 E CA -0.025 56.423 56.400 0.080 0.000 0.934 46 E CB 0.594 30.335 29.700 0.069 0.000 0.940 46 E HN 0.133 nan 8.360 nan 0.000 0.473 47 V N 6.720 126.675 119.914 0.068 0.000 2.162 47 V HA 0.032 4.152 4.120 -0.000 0.000 0.255 47 V C -0.390 175.736 176.094 0.053 0.000 1.304 47 V CA -0.468 61.867 62.300 0.058 0.000 1.198 47 V CB -0.437 31.425 31.823 0.065 0.000 1.333 47 V HN 0.534 nan 8.190 nan 0.000 0.493 48 K N 3.498 123.919 120.400 0.035 0.000 2.382 48 K HA 0.320 4.640 4.320 -0.000 0.000 0.275 48 K C -0.039 176.573 176.600 0.020 0.000 1.009 48 K CA -0.197 56.102 56.287 0.020 0.000 0.970 48 K CB 0.192 32.696 32.500 0.005 0.000 0.934 48 K HN 0.649 nan 8.250 nan 0.000 0.479 49 I N -0.840 119.735 120.570 0.010 0.000 2.256 49 I HA 0.293 4.463 4.170 -0.000 0.000 0.294 49 I C 1.068 177.174 176.117 -0.018 0.000 1.127 49 I CA -0.455 60.848 61.300 0.006 0.000 1.247 49 I CB 0.577 38.573 38.000 -0.006 0.000 1.460 49 I HN 0.703 nan 8.210 nan 0.000 0.511 50 G N 5.423 114.220 108.800 -0.005 0.000 2.532 50 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.222 50 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.222 50 G C 0.705 175.591 174.900 -0.024 0.000 1.102 50 G CA 1.252 46.345 45.100 -0.012 0.000 0.742 50 G HN 0.686 nan 8.290 nan 0.000 0.577 51 V N -4.933 114.966 119.914 -0.026 0.000 3.158 51 V HA 0.646 4.766 4.120 -0.000 0.000 0.311 51 V C -2.857 173.170 176.094 -0.112 0.000 1.181 51 V CA -3.167 59.106 62.300 -0.046 0.000 1.054 51 V CB 1.603 33.422 31.823 -0.006 0.000 1.085 51 V HN -0.204 nan 8.190 nan 0.000 0.446 52 P HA 0.307 nan 4.420 nan 0.000 0.257 52 P C -1.192 175.842 177.300 -0.444 0.000 1.269 52 P CA 0.652 63.448 63.100 -0.507 0.000 1.122 52 P CB -1.035 30.448 31.700 -0.361 0.000 1.285 53 F N -0.631 119.345 119.950 0.043 0.000 2.144 53 F HA -0.198 4.329 4.527 -0.000 0.000 0.512 53 F C 0.600 176.427 175.800 0.044 0.000 1.279 53 F CA -0.510 57.522 58.000 0.054 0.000 1.642 53 F CB -1.580 37.461 39.000 0.068 0.000 2.631 53 F HN 0.085 nan 8.300 nan 0.000 0.723 54 V N 5.551 125.588 119.914 0.204 0.000 2.673 54 V HA 0.059 4.179 4.120 -0.000 0.000 0.303 54 V C 1.373 177.547 176.094 0.133 0.000 1.046 54 V CA 0.553 62.931 62.300 0.130 0.000 1.126 54 V CB 0.803 32.688 31.823 0.103 0.000 0.934 54 V HN 0.919 nan 8.190 nan 0.000 0.487 55 D N 5.293 125.751 120.400 0.097 0.000 2.205 55 D HA -0.112 4.528 4.640 -0.000 0.000 0.190 55 D C 1.086 177.428 176.300 0.069 0.000 1.002 55 D CA 1.667 55.716 54.000 0.081 0.000 0.848 55 D CB -1.086 39.749 40.800 0.057 0.000 0.975 55 D HN 0.764 nan 8.370 nan 0.000 0.449 56 G N -0.907 107.927 108.800 0.058 0.000 2.647 56 G HA2 0.380 4.340 3.960 -0.000 0.000 0.271 56 G HA3 0.380 4.340 3.960 -0.000 0.000 0.271 56 G C 0.567 175.501 174.900 0.057 0.000 1.300 56 G CA 0.764 45.893 45.100 0.048 0.000 0.997 56 G HN 1.030 nan 8.290 nan 0.000 0.533 57 G N -2.796 106.032 108.800 0.046 0.000 3.137 57 G HA2 0.321 4.281 3.960 -0.000 0.000 0.686 57 G HA3 0.321 4.281 3.960 -0.000 0.000 0.686 57 G C -0.563 174.362 174.900 0.043 0.000 0.988 57 G CA 0.091 45.222 45.100 0.052 0.000 0.789 57 G HN 1.961 nan 8.290 nan 0.000 0.544 58 V N 4.547 124.479 119.914 0.030 0.000 2.777 58 V HA 0.746 4.866 4.120 -0.000 0.000 0.306 58 V C 0.183 176.286 176.094 0.015 0.000 1.112 58 V CA -1.218 61.088 62.300 0.010 0.000 0.917 58 V CB 1.626 33.439 31.823 -0.017 0.000 1.018 58 V HN 0.934 nan 8.190 nan 0.000 0.426 59 I N 5.791 126.375 120.570 0.023 0.000 2.428 59 I HA 0.460 4.630 4.170 -0.000 0.000 0.289 59 I C 0.139 176.253 176.117 -0.006 0.000 1.019 59 I CA -0.407 60.907 61.300 0.023 0.000 1.351 59 I CB 1.287 39.285 38.000 -0.003 0.000 1.412 59 I HN 0.586 nan 8.210 nan 0.000 0.513 60 K N 4.400 124.790 120.400 -0.017 0.000 2.208 60 K HA 0.861 5.181 4.320 -0.000 0.000 0.247 60 K C -0.955 175.623 176.600 -0.037 0.000 0.953 60 K CA -0.653 55.602 56.287 -0.052 0.000 0.837 60 K CB 2.293 34.767 32.500 -0.043 0.000 1.131 60 K HN 0.711 nan 8.250 nan 0.000 0.431 61 A N 1.288 124.068 122.820 -0.067 0.000 2.486 61 A HA 0.337 4.657 4.320 -0.000 0.000 0.300 61 A C -1.478 176.077 177.584 -0.048 0.000 1.048 61 A CA -0.619 51.394 52.037 -0.040 0.000 0.696 61 A CB 1.350 20.340 19.000 -0.016 0.000 1.278 61 A HN 0.785 nan 8.150 nan 0.000 0.405 62 E N 2.397 122.580 120.200 -0.028 0.000 2.055 62 E HA 0.474 4.824 4.350 -0.000 0.000 0.274 62 E C -1.040 175.542 176.600 -0.031 0.000 0.949 62 E CA -0.467 55.916 56.400 -0.028 0.000 0.775 62 E CB 0.834 30.523 29.700 -0.018 0.000 1.097 62 E HN 0.451 nan 8.360 nan 0.000 0.404 63 V N 4.823 124.715 119.914 -0.037 0.000 2.479 63 V HA 0.055 4.175 4.120 -0.000 0.000 0.281 63 V C 0.265 176.338 176.094 -0.035 0.000 1.031 63 V CA -0.335 61.939 62.300 -0.042 0.000 1.038 63 V CB 1.001 32.807 31.823 -0.029 0.000 0.981 63 V HN 0.506 nan 8.190 nan 0.000 0.478 64 V N 3.991 123.868 119.914 -0.062 0.000 2.326 64 V HA 0.739 4.859 4.120 -0.000 0.000 0.254 64 V C 0.403 176.455 176.094 -0.070 0.000 1.022 64 V CA -0.116 62.154 62.300 -0.050 0.000 1.074 64 V CB -0.353 31.442 31.823 -0.047 0.000 1.305 64 V HN 1.430 nan 8.190 nan 0.000 0.506 65 A N 1.625 124.438 122.820 -0.012 0.000 2.435 65 A HA -0.112 4.208 4.320 -0.000 0.000 0.686 65 A C -0.334 177.232 177.584 -0.030 0.000 0.138 65 A CA 0.020 52.087 52.037 0.050 0.000 0.025 65 A CB -1.089 17.927 19.000 0.025 0.000 3.974 65 A HN 0.927 nan 8.150 nan 0.000 0.548 66 H N 0.346 119.387 119.070 -0.047 0.000 2.481 66 H HA 0.684 5.240 4.556 -0.000 0.000 0.339 66 H C 0.911 176.266 175.328 0.046 0.000 1.131 66 H CA 0.582 56.618 56.048 -0.020 0.000 1.301 66 H CB 1.513 31.343 29.762 0.114 0.000 1.476 66 H HN 1.341 nan 8.280 nan 0.000 0.529 67 G N 0.686 109.581 108.800 0.160 0.000 2.708 67 G HA2 0.609 4.569 3.960 -0.000 0.000 0.289 67 G HA3 0.609 4.569 3.960 -0.000 0.000 0.289 67 G C -1.226 173.878 174.900 0.340 0.000 1.416 67 G CA -1.078 44.181 45.100 0.265 0.000 0.829 67 G HN 0.506 nan 8.290 nan 0.000 0.480 68 R N 0.031 120.563 120.500 0.053 0.000 2.468 68 R HA 0.479 4.819 4.340 -0.000 0.000 0.302 68 R C 0.668 176.848 176.300 -0.198 0.000 1.041 68 R CA -0.472 55.483 56.100 -0.243 0.000 0.899 68 R CB 1.695 31.588 30.300 -0.678 0.000 1.167 68 R HN 0.781 nan 8.270 nan 0.000 0.483 69 G N 1.837 110.480 108.800 -0.261 0.000 2.661 69 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.272 69 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.272 69 G C -0.279 174.506 174.900 -0.192 0.000 1.296 69 G CA -0.502 44.432 45.100 -0.275 0.000 0.998 69 G HN 0.486 nan 8.290 nan 0.000 0.553 70 E N -0.485 119.626 120.200 -0.149 0.000 2.492 70 E HA 0.182 4.532 4.350 -0.000 0.000 0.266 70 E C 0.429 176.970 176.600 -0.097 0.000 1.047 70 E CA 0.450 56.788 56.400 -0.103 0.000 0.968 70 E CB 0.321 29.975 29.700 -0.077 0.000 0.960 70 E HN 0.557 nan 8.360 nan 0.000 0.452 71 K N -0.094 120.262 120.400 -0.074 0.000 2.201 71 K HA 0.470 4.790 4.320 -0.000 0.000 0.278 71 K C -0.686 175.906 176.600 -0.014 0.000 1.027 71 K CA -0.954 55.302 56.287 -0.052 0.000 0.909 71 K CB 0.999 33.468 32.500 -0.051 0.000 1.062 71 K HN 0.302 nan 8.250 nan 0.000 0.465 72 V N -0.422 119.507 119.914 0.026 0.000 2.409 72 V HA 0.420 4.540 4.120 -0.000 0.000 0.291 72 V C -0.750 175.367 176.094 0.039 0.000 1.020 72 V CA -1.108 61.210 62.300 0.030 0.000 0.848 72 V CB 1.083 32.929 31.823 0.039 0.000 0.990 72 V HN 0.638 nan 8.190 nan 0.000 0.430 73 K N 5.097 125.507 120.400 0.017 0.000 2.349 73 K HA 0.599 4.919 4.320 -0.000 0.000 0.288 73 K C -0.460 176.146 176.600 0.010 0.000 1.058 73 K CA 0.118 56.415 56.287 0.016 0.000 0.953 73 K CB 0.539 33.041 32.500 0.003 0.000 0.997 73 K HN 0.795 nan 8.250 nan 0.000 0.477 74 I N 2.892 123.471 120.570 0.015 0.000 2.498 74 I HA 0.415 4.585 4.170 -0.000 0.000 0.301 74 I C -0.505 175.618 176.117 0.010 0.000 0.984 74 I CA -1.249 60.054 61.300 0.005 0.000 1.204 74 I CB 1.521 39.519 38.000 -0.004 0.000 1.362 74 I HN 0.191 nan 8.210 nan 0.000 0.471 75 V N 2.257 122.175 119.914 0.007 0.000 2.559 75 V HA 0.375 4.495 4.120 -0.000 0.000 0.289 75 V C -0.680 175.424 176.094 0.016 0.000 1.036 75 V CA -0.918 61.390 62.300 0.012 0.000 0.887 75 V CB 1.122 32.944 31.823 -0.002 0.000 1.022 75 V HN 0.835 nan 8.190 nan 0.000 0.442 76 K N 4.200 124.607 120.400 0.010 0.000 2.231 76 K HA 0.517 4.837 4.320 -0.000 0.000 0.255 76 K C -0.809 175.688 176.600 -0.172 0.000 1.108 76 K CA -0.397 55.874 56.287 -0.027 0.000 0.997 76 K CB 1.020 33.535 32.500 0.024 0.000 1.549 76 K HN 0.634 nan 8.250 nan 0.000 0.419 77 F N 2.439 122.228 119.950 -0.270 0.000 2.382 77 F HA 0.272 4.799 4.527 -0.000 0.000 0.331 77 F C 0.133 175.711 175.800 -0.370 0.000 1.121 77 F CA -0.536 57.253 58.000 -0.352 0.000 1.183 77 F CB 1.030 39.915 39.000 -0.192 0.000 1.207 77 F HN 0.487 nan 8.300 nan 0.000 0.555 78 R N 5.300 125.121 120.500 -1.133 0.000 2.631 78 R HA 0.237 4.577 4.340 -0.000 0.000 0.289 78 R C -1.032 174.821 176.300 -0.745 0.000 1.303 78 R CA -0.841 54.849 56.100 -0.683 0.000 0.989 78 R CB 0.760 30.813 30.300 -0.411 0.000 1.208 78 R HN 0.864 nan 8.270 nan 0.000 0.461 79 R N 2.352 122.552 120.500 -0.499 0.000 2.738 79 R HA 0.263 4.603 4.340 -0.000 0.000 0.268 79 R C 0.314 176.527 176.300 -0.145 0.000 1.062 79 R CA -0.159 55.763 56.100 -0.297 0.000 1.158 79 R CB 0.704 31.008 30.300 0.006 0.000 1.046 79 R HN 0.797 nan 8.270 nan 0.000 0.493 80 R N 0.047 120.510 120.500 -0.062 0.000 1.364 80 R HA -0.183 4.157 4.340 -0.000 0.000 0.054 80 R C 0.387 176.691 176.300 0.008 0.000 0.950 80 R CA 2.179 58.274 56.100 -0.009 0.000 1.972 80 R CB -1.622 28.674 30.300 -0.006 0.000 0.282 80 R HN 0.693 nan 8.270 nan 0.000 0.723 81 K N 1.109 121.499 120.400 -0.016 0.000 2.706 81 K HA 0.068 4.388 4.320 -0.000 0.000 0.217 81 K C -0.432 176.220 176.600 0.086 0.000 1.019 81 K CA 0.886 57.194 56.287 0.036 0.000 1.181 81 K CB -0.973 31.547 32.500 0.033 0.000 0.940 81 K HN 0.609 nan 8.250 nan 0.000 0.491 82 H N -0.395 118.651 119.070 -0.040 0.000 2.415 82 H HA -0.291 4.265 4.556 -0.000 0.000 0.323 82 H C -1.371 173.987 175.328 0.051 0.000 1.035 82 H CA 0.828 56.871 56.048 -0.009 0.000 1.098 82 H CB -1.778 27.995 29.762 0.018 0.000 1.575 82 H HN 0.472 nan 8.280 nan 0.000 0.387 83 Y N 2.855 122.926 120.300 -0.382 0.000 2.361 83 Y HA 0.530 5.080 4.550 -0.000 0.000 0.328 83 Y C -1.136 174.562 175.900 -0.336 0.000 1.044 83 Y CA -0.791 57.089 58.100 -0.368 0.000 1.085 83 Y CB 0.965 39.273 38.460 -0.255 0.000 1.194 83 Y HN 0.583 nan 8.280 nan 0.000 0.438 84 R N 4.718 125.067 120.500 -0.252 0.000 2.855 84 R HA 0.755 5.095 4.340 -0.000 0.000 0.266 84 R C -2.067 174.225 176.300 -0.013 0.000 1.034 84 R CA -1.320 54.643 56.100 -0.228 0.000 0.944 84 R CB 2.757 33.167 30.300 0.183 0.000 1.219 84 R HN 0.682 nan 8.270 nan 0.000 0.474 85 K N 1.392 121.799 120.400 0.012 0.000 2.580 85 K HA 0.172 4.492 4.320 -0.000 0.000 0.258 85 K C -1.755 174.880 176.600 0.060 0.000 0.936 85 K CA -0.449 55.894 56.287 0.093 0.000 0.852 85 K CB 2.282 34.900 32.500 0.197 0.000 1.329 85 K HN 0.715 nan 8.250 nan 0.000 0.430 86 Q N 1.798 121.632 119.800 0.057 0.000 2.348 86 Q HA 0.494 4.834 4.340 -0.000 0.000 0.271 86 Q C -1.292 174.734 176.000 0.044 0.000 1.067 86 Q CA -0.700 55.127 55.803 0.040 0.000 0.839 86 Q CB 2.626 31.381 28.738 0.029 0.000 1.354 86 Q HN 0.508 nan 8.270 nan 0.000 0.447 87 Q N -0.218 119.605 119.800 0.038 0.000 2.522 87 Q HA 0.739 5.079 4.340 -0.000 0.000 0.285 87 Q C -1.341 174.689 176.000 0.050 0.000 0.982 87 Q CA -0.648 55.183 55.803 0.046 0.000 0.805 87 Q CB 1.995 30.762 28.738 0.048 0.000 1.457 87 Q HN 0.807 nan 8.270 nan 0.000 0.394 88 G N 0.072 108.912 108.800 0.066 0.000 3.013 88 G HA2 0.704 4.664 3.960 -0.000 0.000 0.278 88 G HA3 0.704 4.664 3.960 -0.000 0.000 0.278 88 G C -1.733 173.265 174.900 0.164 0.000 1.353 88 G CA -0.313 44.837 45.100 0.082 0.000 1.043 88 G HN 0.795 nan 8.290 nan 0.000 0.523 89 H N -1.861 117.211 119.070 0.003 0.000 3.027 89 H HA 0.301 4.857 4.556 -0.000 0.000 0.290 89 H C 0.395 175.712 175.328 -0.017 0.000 1.190 89 H CA -0.473 55.582 56.048 0.010 0.000 1.637 89 H CB 0.903 30.677 29.762 0.020 0.000 2.214 89 H HN 0.439 nan 8.280 nan 0.000 0.451 90 R N 2.060 122.213 120.500 -0.578 0.000 2.041 90 R HA 0.225 4.565 4.340 -0.000 0.000 0.221 90 R C -0.420 175.508 176.300 -0.620 0.000 1.196 90 R CA 1.344 57.140 56.100 -0.507 0.000 0.969 90 R CB -0.051 29.994 30.300 -0.426 0.000 0.858 90 R HN 0.787 nan 8.270 nan 0.000 0.444 91 Q N -1.251 118.206 119.800 -0.572 0.000 2.698 91 Q HA -0.134 4.206 4.340 -0.000 0.000 0.196 91 Q C -1.867 174.114 176.000 -0.031 0.000 1.408 91 Q CA 0.423 56.124 55.803 -0.171 0.000 0.519 91 Q CB -1.202 27.514 28.738 -0.037 0.000 0.672 91 Q HN 0.259 nan 8.270 nan 0.000 0.319 92 W N 5.662 127.002 121.300 0.066 0.000 2.298 92 W HA 0.783 5.443 4.660 -0.000 0.000 0.358 92 W C 0.568 177.267 176.519 0.300 0.000 1.241 92 W CA 0.224 57.674 57.345 0.176 0.000 1.385 92 W CB 0.708 30.262 29.460 0.157 0.000 1.225 92 W HN 0.609 nan 8.180 nan 0.000 0.654 93 F N -0.692 119.430 119.950 0.287 0.000 2.719 93 F HA 0.706 5.233 4.527 -0.000 0.000 0.309 93 F C -0.388 175.465 175.800 0.088 0.000 1.138 93 F CA -1.043 57.051 58.000 0.157 0.000 0.943 93 F CB 1.225 40.278 39.000 0.088 0.000 1.304 93 F HN 0.418 nan 8.300 nan 0.000 0.445 94 T N -1.076 113.242 114.554 -0.392 0.000 2.768 94 T HA 0.777 5.127 4.350 -0.000 0.000 0.268 94 T C -1.574 172.713 174.700 -0.687 0.000 0.969 94 T CA -0.475 61.189 62.100 -0.727 0.000 1.008 94 T CB 2.002 70.394 68.868 -0.795 0.000 1.371 94 T HN 0.715 nan 8.240 nan 0.000 0.587 95 D N -0.447 119.670 120.400 -0.472 0.000 2.837 95 D HA 0.542 5.182 4.640 -0.000 0.000 0.220 95 D C -0.984 175.228 176.300 -0.147 0.000 1.236 95 D CA -0.560 53.281 54.000 -0.266 0.000 0.838 95 D CB 2.160 42.809 40.800 -0.251 0.000 1.647 95 D HN 0.751 nan 8.370 nan 0.000 0.486 96 V N -0.824 119.050 119.914 -0.067 0.000 2.823 96 V HA 0.598 4.718 4.120 -0.000 0.000 0.312 96 V C 0.209 176.302 176.094 -0.002 0.000 1.072 96 V CA -0.900 61.385 62.300 -0.024 0.000 0.937 96 V CB 2.265 34.102 31.823 0.024 0.000 1.013 96 V HN 0.603 nan 8.190 nan 0.000 0.430 97 K N 1.922 122.322 120.400 -0.000 0.000 2.399 97 K HA 0.408 4.728 4.320 -0.000 0.000 0.204 97 K C -0.212 176.398 176.600 0.017 0.000 1.023 97 K CA -0.566 55.727 56.287 0.009 0.000 1.127 97 K CB -0.121 32.380 32.500 0.001 0.000 0.856 97 K HN 0.705 nan 8.250 nan 0.000 0.514 98 I N 2.259 122.842 120.570 0.022 0.000 3.642 98 I HA -0.288 3.882 4.170 -0.000 0.000 0.126 98 I C 1.265 177.392 176.117 0.018 0.000 1.001 98 I CA 1.155 62.471 61.300 0.026 0.000 2.743 98 I CB -1.273 36.759 38.000 0.054 0.000 1.244 98 I HN 0.414 nan 8.210 nan 0.000 0.343 99 T N 0.654 115.211 114.554 0.004 0.000 2.985 99 T HA 0.389 4.739 4.350 -0.000 0.000 0.266 99 T C 0.882 175.584 174.700 0.003 0.000 1.076 99 T CA 0.720 62.820 62.100 0.000 0.000 1.135 99 T CB 0.247 69.108 68.868 -0.011 0.000 0.890 99 T HN 1.104 nan 8.240 nan 0.000 0.480 100 G N 0.028 108.832 108.800 0.006 0.000 2.667 100 G HA2 0.566 4.526 3.960 -0.000 0.000 0.294 100 G HA3 0.566 4.526 3.960 -0.000 0.000 0.294 100 G C -1.581 173.329 174.900 0.018 0.000 1.467 100 G CA -1.053 44.053 45.100 0.009 0.000 0.852 100 G HN 0.324 nan 8.290 nan 0.000 0.521 101 I N 2.493 123.079 120.570 0.025 0.000 2.750 101 I HA 0.201 4.371 4.170 -0.000 0.000 0.279 101 I C 0.930 177.067 176.117 0.033 0.000 1.206 101 I CA -0.646 60.678 61.300 0.039 0.000 1.101 101 I CB 1.296 39.330 38.000 0.057 0.000 1.431 101 I HN 0.551 nan 8.210 nan 0.000 0.551 102 S N 3.253 118.967 115.700 0.024 0.000 2.593 102 S HA 0.331 4.801 4.470 -0.000 0.000 0.300 102 S C 0.631 175.249 174.600 0.030 0.000 1.267 102 S CA -0.413 57.800 58.200 0.020 0.000 1.065 102 S CB 0.914 64.121 63.200 0.012 0.000 0.807 102 S HN 0.563 nan 8.310 nan 0.000 0.499 103 A N 0.000 122.836 122.820 0.026 0.000 2.254 103 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 103 A CA 0.000 52.056 52.037 0.031 0.000 0.836 103 A CB 0.000 19.015 19.000 0.024 0.000 0.831 103 A HN 0.000 nan 8.150 nan 0.000 0.486