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 1vr4_1_C DATA FIRST_RESID 1 DATA SEQUENCE MIVTTTSGIQ GKEIIEYIDI VNGEAIMGAN IVRDLFASVX XXXGGRAGSY DATA SEQUENCE ESKLKEARDI AMDEMKELAK QKGANAIVGV DVDYEVVRDG MLMVAVSGTA DATA SEQUENCE VRI 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 0.000 176.292 176.300 -0.014 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.014 0.000 1.302 2 I N 4.923 125.482 120.570 -0.017 0.000 2.396 2 I HA 0.418 4.588 4.170 0.000 0.000 0.289 2 I C -0.661 175.447 176.117 -0.015 0.000 1.056 2 I CA -0.404 60.887 61.300 -0.015 0.000 1.365 2 I CB 1.335 39.325 38.000 -0.018 0.000 1.407 2 I HN 0.406 nan 8.210 nan 0.000 0.509 3 V N 5.222 125.130 119.914 -0.011 0.000 2.487 3 V HA 0.614 4.734 4.120 0.000 0.000 0.298 3 V C -0.151 175.940 176.094 -0.005 0.000 1.028 3 V CA -0.432 61.862 62.300 -0.009 0.000 0.860 3 V CB 1.825 33.643 31.823 -0.009 0.000 0.991 3 V HN 0.773 nan 8.190 nan 0.000 0.427 4 T N 1.416 115.968 114.554 -0.004 0.000 2.982 4 T HA 0.342 4.692 4.350 0.000 0.000 0.321 4 T C 0.765 175.467 174.700 0.003 0.000 1.229 4 T CA 0.349 62.449 62.100 -0.000 0.000 1.044 4 T CB 1.943 70.810 68.868 -0.001 0.000 1.184 4 T HN 0.893 nan 8.240 nan 0.000 0.477 5 T N 0.265 114.823 114.554 0.006 0.000 3.113 5 T HA 0.169 4.519 4.350 0.000 0.000 0.256 5 T C 1.083 175.790 174.700 0.011 0.000 1.131 5 T CA 0.695 62.800 62.100 0.008 0.000 1.074 5 T CB -0.703 68.171 68.868 0.011 0.000 0.944 5 T HN 0.847 nan 8.240 nan 0.000 0.516 6 T N 0.237 114.797 114.554 0.011 0.000 2.898 6 T HA 0.287 4.637 4.350 0.000 0.000 0.301 6 T C 1.252 175.963 174.700 0.019 0.000 1.049 6 T CA -0.358 61.750 62.100 0.013 0.000 1.095 6 T CB 1.149 70.024 68.868 0.011 0.000 0.976 6 T HN 0.079 nan 8.240 nan 0.000 0.539 7 S N 1.341 117.054 115.700 0.022 0.000 2.507 7 S HA 0.246 4.716 4.470 0.000 0.000 0.235 7 S C 1.105 175.730 174.600 0.042 0.000 0.988 7 S CA 0.466 58.685 58.200 0.033 0.000 0.944 7 S CB -0.385 62.833 63.200 0.030 0.000 0.762 7 S HN 1.154 nan 8.310 nan 0.000 0.526 8 G N -0.067 108.751 108.800 0.030 0.000 2.687 8 G HA2 0.670 4.630 3.960 0.000 0.000 0.291 8 G HA3 0.670 4.630 3.960 0.000 0.000 0.291 8 G C -1.639 173.268 174.900 0.011 0.000 1.420 8 G CA -0.885 44.232 45.100 0.028 0.000 0.796 8 G HN 0.175 nan 8.290 nan 0.000 0.485 9 I N 0.503 121.074 120.570 0.001 0.000 2.378 9 I HA 0.302 4.472 4.170 0.000 0.000 0.291 9 I C 0.195 176.310 176.117 -0.004 0.000 0.992 9 I CA -0.436 60.860 61.300 -0.007 0.000 1.154 9 I CB 2.106 40.094 38.000 -0.020 0.000 1.315 9 I HN 0.378 nan 8.210 nan 0.000 0.448 10 Q N 3.639 123.438 119.800 -0.002 0.000 2.304 10 Q HA 0.360 4.700 4.340 0.000 0.000 0.260 10 Q C 1.037 177.034 176.000 -0.004 0.000 0.965 10 Q CA 1.076 56.879 55.803 -0.001 0.000 0.898 10 Q CB 0.986 29.725 28.738 0.001 0.000 1.196 10 Q HN 0.946 nan 8.270 nan 0.000 0.402 11 G N 2.909 111.707 108.800 -0.003 0.000 2.225 11 G HA2 -0.290 3.670 3.960 0.000 0.000 0.254 11 G HA3 -0.290 3.670 3.960 0.000 0.000 0.254 11 G C -0.100 174.795 174.900 -0.008 0.000 0.988 11 G CA 0.295 45.392 45.100 -0.005 0.000 0.625 11 G HN 0.472 nan 8.290 nan 0.000 0.527 12 K N 0.744 121.136 120.400 -0.012 0.000 2.397 12 K HA 0.535 4.856 4.320 0.000 0.000 0.253 12 K C -0.348 176.237 176.600 -0.025 0.000 0.932 12 K CA -0.543 55.733 56.287 -0.019 0.000 0.795 12 K CB 1.632 34.117 32.500 -0.025 0.000 1.159 12 K HN 0.231 nan 8.250 nan 0.000 0.424 13 E N 2.836 123.021 120.200 -0.026 0.000 2.290 13 E HA 0.124 4.474 4.350 0.000 0.000 0.277 13 E C -0.446 176.117 176.600 -0.061 0.000 1.035 13 E CA -0.213 56.169 56.400 -0.029 0.000 0.873 13 E CB 0.680 30.369 29.700 -0.019 0.000 1.029 13 E HN 0.405 nan 8.360 nan 0.000 0.419 14 I N 5.709 126.225 120.570 -0.090 0.000 2.379 14 I HA -0.006 4.164 4.170 0.000 0.000 0.290 14 I C 1.165 177.200 176.117 -0.135 0.000 1.063 14 I CA 0.164 61.349 61.300 -0.193 0.000 1.351 14 I CB 0.473 38.226 38.000 -0.411 0.000 1.410 14 I HN 0.558 nan 8.210 nan 0.000 0.505 15 I N 2.448 122.950 120.570 -0.113 0.000 3.603 15 I HA 0.286 4.456 4.170 0.000 0.000 0.297 15 I C 0.618 176.708 176.117 -0.044 0.000 1.269 15 I CA 0.471 61.739 61.300 -0.054 0.000 1.361 15 I CB -0.046 37.933 38.000 -0.035 0.000 1.063 15 I HN 0.522 nan 8.210 nan 0.000 0.448 16 E N 0.678 120.807 120.200 -0.117 0.000 2.406 16 E HA 0.282 4.632 4.350 0.000 0.000 0.297 16 E C -1.726 174.783 176.600 -0.152 0.000 0.917 16 E CA -0.624 55.743 56.400 -0.056 0.000 0.795 16 E CB 1.587 31.275 29.700 -0.020 0.000 1.285 16 E HN 0.076 nan 8.360 nan 0.000 0.400 17 Y N 3.696 123.994 120.300 -0.003 0.000 2.404 17 Y HA 0.207 4.757 4.550 0.000 0.000 0.344 17 Y C 1.093 176.991 175.900 -0.004 0.000 0.995 17 Y CA -0.082 58.016 58.100 -0.004 0.000 1.201 17 Y CB 0.489 38.947 38.460 -0.004 0.000 1.151 17 Y HN 0.524 nan 8.280 nan 0.000 0.517 18 I N 0.737 121.363 120.570 0.095 0.000 2.368 18 I HA 0.044 4.214 4.170 0.000 0.000 0.238 18 I C 0.216 176.369 176.117 0.060 0.000 1.076 18 I CA 1.060 62.395 61.300 0.059 0.000 1.397 18 I CB 0.328 38.341 38.000 0.022 0.000 1.141 18 I HN 0.494 nan 8.210 nan 0.000 0.430 19 D N -1.096 119.338 120.400 0.056 0.000 2.720 19 D HA 0.338 4.978 4.640 0.000 0.000 0.239 19 D C -1.124 175.199 176.300 0.038 0.000 1.218 19 D CA -0.544 53.481 54.000 0.041 0.000 0.748 19 D CB 1.490 42.304 40.800 0.024 0.000 1.387 19 D HN -0.116 nan 8.370 nan 0.000 0.438 20 I N 1.562 122.150 120.570 0.029 0.000 2.556 20 I HA 0.223 4.393 4.170 0.000 0.000 0.284 20 I C 0.473 176.596 176.117 0.010 0.000 1.114 20 I CA -0.255 61.058 61.300 0.021 0.000 1.418 20 I CB 0.820 38.828 38.000 0.014 0.000 1.394 20 I HN 0.158 nan 8.210 nan 0.000 0.552 21 V N 3.767 123.684 119.914 0.006 0.000 2.769 21 V HA 0.646 4.766 4.120 0.000 0.000 0.312 21 V C -0.595 175.494 176.094 -0.008 0.000 1.061 21 V CA -0.744 61.556 62.300 -0.001 0.000 0.931 21 V CB 1.940 33.761 31.823 -0.002 0.000 1.010 21 V HN 0.715 nan 8.190 nan 0.000 0.433 22 N N 1.564 120.257 118.700 -0.013 0.000 2.284 22 N HA 0.750 5.490 4.740 0.000 0.000 0.289 22 N C -0.583 174.913 175.510 -0.023 0.000 1.179 22 N CA -0.260 52.778 53.050 -0.021 0.000 0.774 22 N CB 2.768 41.242 38.487 -0.021 0.000 1.548 22 N HN 1.161 nan 8.380 nan 0.000 0.473 23 G N 0.322 109.102 108.800 -0.032 0.000 2.571 23 G HA2 0.649 4.609 3.960 0.000 0.000 0.304 23 G HA3 0.649 4.609 3.960 0.000 0.000 0.304 23 G C -1.293 173.581 174.900 -0.044 0.000 1.314 23 G CA -0.382 44.698 45.100 -0.033 0.000 0.975 23 G HN 0.488 nan 8.290 nan 0.000 0.485 24 E N -0.659 119.518 120.200 -0.038 0.000 2.408 24 E HA 0.805 5.155 4.350 0.000 0.000 0.275 24 E C -0.532 176.047 176.600 -0.034 0.000 0.935 24 E CA -0.846 55.528 56.400 -0.044 0.000 0.775 24 E CB 2.356 32.033 29.700 -0.038 0.000 1.277 24 E HN 0.961 nan 8.360 nan 0.000 0.455 25 A N 1.065 123.863 122.820 -0.037 0.000 2.574 25 A HA 0.740 5.060 4.320 0.000 0.000 0.297 25 A C -1.449 176.120 177.584 -0.024 0.000 1.062 25 A CA -0.732 51.289 52.037 -0.027 0.000 0.686 25 A CB 0.855 19.839 19.000 -0.028 0.000 1.285 25 A HN 0.529 nan 8.150 nan 0.000 0.403 26 I N 2.120 122.680 120.570 -0.017 0.000 2.378 26 I HA 0.319 4.489 4.170 0.000 0.000 0.291 26 I C 0.478 176.582 176.117 -0.022 0.000 0.992 26 I CA -0.339 60.953 61.300 -0.012 0.000 1.154 26 I CB 1.774 39.774 38.000 0.000 0.000 1.315 26 I HN 0.728 nan 8.210 nan 0.000 0.448 27 M N 3.606 123.179 119.600 -0.045 0.000 2.234 27 M HA 0.041 4.522 4.480 0.000 0.000 0.326 27 M C 0.928 177.212 176.300 -0.027 0.000 1.077 27 M CA 0.525 55.776 55.300 -0.082 0.000 1.052 27 M CB 0.327 32.812 32.600 -0.192 0.000 1.607 27 M HN 0.813 nan 8.290 nan 0.000 0.445 28 G N 1.896 110.693 108.800 -0.005 0.000 2.572 28 G HA2 0.514 4.474 3.960 0.000 0.000 0.261 28 G HA3 0.514 4.474 3.960 0.000 0.000 0.261 28 G C -0.330 174.637 174.900 0.112 0.000 1.197 28 G CA -0.480 44.646 45.100 0.045 0.000 0.870 28 G HN 0.966 nan 8.290 nan 0.000 0.548 29 A N 0.573 123.460 122.820 0.113 0.000 2.386 29 A HA 0.280 4.600 4.320 0.000 0.000 0.246 29 A C 0.958 178.655 177.584 0.189 0.000 1.089 29 A CA -0.427 51.700 52.037 0.150 0.000 0.790 29 A CB 0.132 19.179 19.000 0.079 0.000 1.042 29 A HN 0.792 nan 8.150 nan 0.000 0.497 30 N N 0.198 118.982 118.700 0.140 0.000 2.513 30 N HA 0.127 4.867 4.740 0.000 0.000 0.268 30 N C 0.507 175.901 175.510 -0.193 0.000 1.180 30 N CA -0.054 52.853 53.050 -0.238 0.000 0.948 30 N CB 0.471 38.797 38.487 -0.269 0.000 1.083 30 N HN 0.530 nan 8.380 nan 0.000 0.455 31 I N 2.454 122.864 120.570 -0.266 0.000 2.522 31 I HA 0.064 4.234 4.170 0.000 0.000 0.240 31 I C 0.382 176.406 176.117 -0.154 0.000 1.078 31 I CA 0.442 61.654 61.300 -0.148 0.000 1.422 31 I CB 0.242 38.178 38.000 -0.105 0.000 1.188 31 I HN 0.282 nan 8.210 nan 0.000 0.442 32 V N 1.538 121.333 119.914 -0.198 0.000 2.789 32 V HA 0.373 4.493 4.120 0.000 0.000 0.300 32 V C -0.355 175.639 176.094 -0.167 0.000 1.184 32 V CA -0.781 61.431 62.300 -0.147 0.000 0.930 32 V CB 1.430 33.201 31.823 -0.087 0.000 1.041 32 V HN 0.472 nan 8.190 nan 0.000 0.430 33 R N 3.509 123.929 120.500 -0.134 0.000 3.772 33 R HA -0.217 4.123 4.340 0.000 0.000 0.480 33 R C 0.536 176.755 176.300 -0.136 0.000 0.241 33 R CA 1.798 57.842 56.100 -0.093 0.000 1.508 33 R CB -1.327 28.945 30.300 -0.047 0.000 0.956 33 R HN 0.850 nan 8.270 nan 0.000 0.583 34 D N 1.752 122.123 120.400 -0.048 0.000 2.363 34 D HA 0.115 4.756 4.640 0.000 0.000 0.226 34 D C 0.534 176.863 176.300 0.047 0.000 1.020 34 D CA 0.360 54.395 54.000 0.058 0.000 0.892 34 D CB 0.036 40.903 40.800 0.111 0.000 0.900 34 D HN 0.103 nan 8.370 nan 0.000 0.531 35 L N 1.038 122.169 121.223 -0.153 0.000 2.276 35 L HA 0.275 4.615 4.340 0.000 0.000 0.286 35 L C -0.702 175.953 176.870 -0.358 0.000 1.061 35 L CA -0.274 54.500 54.840 -0.109 0.000 0.807 35 L CB 0.595 42.605 42.059 -0.081 0.000 1.177 35 L HN -0.249 nan 8.230 nan 0.000 0.429 36 F N 2.019 121.987 119.950 0.029 0.000 2.546 36 F HA 0.550 5.077 4.527 -0.000 0.000 0.320 36 F C 0.593 176.388 175.800 -0.009 0.000 1.076 36 F CA -0.648 57.359 58.000 0.012 0.000 0.928 36 F CB 1.716 40.709 39.000 -0.012 0.000 1.189 36 F HN 0.423 nan 8.300 nan 0.000 0.465 37 A N 1.638 124.549 122.820 0.152 0.000 2.388 37 A HA 0.417 4.737 4.320 0.000 0.000 0.257 37 A C 0.373 177.999 177.584 0.070 0.000 1.095 37 A CA -0.313 51.771 52.037 0.078 0.000 0.791 37 A CB 0.264 19.295 19.000 0.052 0.000 1.029 37 A HN 0.745 nan 8.150 nan 0.000 0.489 38 S N 1.741 117.466 115.700 0.041 0.000 2.558 38 S HA 0.226 4.696 4.470 0.000 0.000 0.291 38 S C 0.636 175.244 174.600 0.014 0.000 1.306 38 S CA -0.416 57.797 58.200 0.022 0.000 1.056 38 S CB -0.220 62.989 63.200 0.016 0.000 0.836 38 S HN 0.724 nan 8.310 nan 0.000 0.504 45 G N 0.291 109.094 108.800 0.005 0.000 2.491 45 G HA2 0.475 4.435 3.960 0.000 0.000 0.242 45 G HA3 0.475 4.435 3.960 0.000 0.000 0.242 45 G C 0.003 174.908 174.900 0.009 0.000 1.266 45 G CA -0.318 44.786 45.100 0.006 0.000 0.844 45 G HN 0.426 nan 8.290 nan 0.000 0.571 46 R N 0.696 121.203 120.500 0.011 0.000 2.460 46 R HA 0.534 4.874 4.340 0.000 0.000 0.303 46 R C 0.404 176.718 176.300 0.023 0.000 0.968 46 R CA -0.482 55.627 56.100 0.015 0.000 0.889 46 R CB 1.753 32.061 30.300 0.014 0.000 1.123 46 R HN 0.654 nan 8.270 nan 0.000 0.455 47 A N 1.622 124.457 122.820 0.026 0.000 2.407 47 A HA 0.640 4.960 4.320 0.000 0.000 0.248 47 A C 0.273 177.888 177.584 0.052 0.000 1.082 47 A CA 0.361 52.422 52.037 0.040 0.000 0.785 47 A CB 0.678 19.696 19.000 0.029 0.000 1.020 47 A HN 0.827 nan 8.150 nan 0.000 0.489 48 G N -0.463 108.388 108.800 0.086 0.000 2.650 48 G HA2 0.565 4.525 3.960 0.000 0.000 0.310 48 G HA3 0.565 4.525 3.960 0.000 0.000 0.310 48 G C -0.084 174.922 174.900 0.177 0.000 1.270 48 G CA 0.213 45.371 45.100 0.097 0.000 0.810 48 G HN 1.603 nan 8.290 nan 0.000 0.493 49 S N -1.157 114.637 115.700 0.158 0.000 2.589 49 S HA 0.162 4.632 4.470 0.000 0.000 0.265 49 S C 1.186 175.906 174.600 0.200 0.000 1.342 49 S CA 0.197 58.533 58.200 0.226 0.000 1.005 49 S CB 0.715 63.999 63.200 0.140 0.000 0.909 49 S HN 0.712 nan 8.310 nan 0.000 0.555 50 Y N 1.316 121.638 120.300 0.037 0.000 2.128 50 Y HA -0.168 4.382 4.550 -0.000 0.000 0.284 50 Y C 2.417 178.184 175.900 -0.222 0.000 1.154 50 Y CA 2.454 60.308 58.100 -0.410 0.000 1.149 50 Y CB -0.386 37.765 38.460 -0.515 0.000 0.976 50 Y HN 0.881 nan 8.280 nan 0.000 0.505 51 E N -1.186 119.050 120.200 0.062 0.000 2.106 51 E HA -0.173 4.177 4.350 0.000 0.000 0.192 51 E C 2.407 178.992 176.600 -0.025 0.000 0.984 51 E CA 1.214 57.627 56.400 0.021 0.000 0.806 51 E CB -0.200 29.525 29.700 0.041 0.000 0.750 51 E HN 0.273 nan 8.360 nan 0.000 0.458 52 S N 0.264 115.958 115.700 -0.010 0.000 2.355 52 S HA -0.128 4.342 4.470 0.000 0.000 0.222 52 S C 1.741 176.317 174.600 -0.040 0.000 1.031 52 S CA 1.085 59.280 58.200 -0.008 0.000 0.993 52 S CB 0.018 63.230 63.200 0.019 0.000 0.859 52 S HN 0.016 nan 8.310 nan 0.000 0.453 53 K N 1.582 121.932 120.400 -0.082 0.000 2.097 53 K HA 0.088 4.408 4.320 0.000 0.000 0.206 53 K C 1.915 178.417 176.600 -0.165 0.000 1.049 53 K CA 0.706 56.920 56.287 -0.123 0.000 0.933 53 K CB -0.836 31.557 32.500 -0.177 0.000 0.717 53 K HN 0.342 nan 8.250 nan 0.000 0.442 54 L N 0.957 122.046 121.223 -0.223 0.000 1.994 54 L HA -0.239 4.101 4.340 0.000 0.000 0.208 54 L C 2.360 179.210 176.870 -0.035 0.000 1.071 54 L CA 1.744 56.489 54.840 -0.158 0.000 0.745 54 L CB -0.306 41.665 42.059 -0.146 0.000 0.892 54 L HN 0.156 nan 8.230 nan 0.000 0.431 55 K N -0.068 120.319 120.400 -0.023 0.000 2.063 55 K HA -0.309 4.011 4.320 0.000 0.000 0.208 55 K C 2.032 178.630 176.600 -0.004 0.000 1.048 55 K CA 2.110 58.400 56.287 0.005 0.000 0.928 55 K CB -0.261 32.241 32.500 0.004 0.000 0.713 55 K HN 0.508 nan 8.250 nan 0.000 0.442 56 E N -0.049 120.139 120.200 -0.020 0.000 2.058 56 E HA -0.229 4.122 4.350 0.000 0.000 0.194 56 E C 1.841 178.429 176.600 -0.020 0.000 0.997 56 E CA 1.273 57.662 56.400 -0.018 0.000 0.801 56 E CB -0.209 29.478 29.700 -0.022 0.000 0.746 56 E HN 0.461 nan 8.360 nan 0.000 0.450 57 A N 1.488 124.289 122.820 -0.031 0.000 1.902 57 A HA -0.211 4.109 4.320 0.000 0.000 0.217 57 A C 2.227 179.798 177.584 -0.022 0.000 1.181 57 A CA 1.671 53.690 52.037 -0.029 0.000 0.623 57 A CB -0.610 18.365 19.000 -0.041 0.000 0.818 57 A HN 0.267 nan 8.150 nan 0.000 0.443 58 R N -0.493 120.003 120.500 -0.006 0.000 2.096 58 R HA -0.153 4.187 4.340 0.000 0.000 0.235 58 R C 1.401 177.693 176.300 -0.015 0.000 1.127 58 R CA 1.690 57.785 56.100 -0.009 0.000 0.968 58 R CB -0.323 30.001 30.300 0.041 0.000 0.861 58 R HN 0.444 nan 8.270 nan 0.000 0.440 59 D N 0.542 120.938 120.400 -0.007 0.000 2.097 59 D HA -0.161 4.480 4.640 0.000 0.000 0.195 59 D C 1.933 178.225 176.300 -0.013 0.000 0.989 59 D CA 1.351 55.346 54.000 -0.008 0.000 0.827 59 D CB -0.126 40.672 40.800 -0.005 0.000 0.966 59 D HN 0.306 nan 8.370 nan 0.000 0.456 60 I N 1.252 121.813 120.570 -0.016 0.000 2.179 60 I HA -0.270 3.900 4.170 0.000 0.000 0.242 60 I C 2.533 178.637 176.117 -0.022 0.000 1.088 60 I CA 1.122 62.412 61.300 -0.017 0.000 1.357 60 I CB -0.206 37.784 38.000 -0.017 0.000 1.051 60 I HN -0.084 nan 8.210 nan 0.000 0.409 61 A N 0.099 122.901 122.820 -0.030 0.000 1.892 61 A HA -0.297 4.023 4.320 0.000 0.000 0.218 61 A C 2.282 179.845 177.584 -0.035 0.000 1.188 61 A CA 2.172 54.185 52.037 -0.039 0.000 0.631 61 A CB -0.649 18.315 19.000 -0.060 0.000 0.822 61 A HN 0.357 nan 8.150 nan 0.000 0.447 62 M N -0.358 119.223 119.600 -0.031 0.000 2.132 62 M HA -0.106 4.374 4.480 0.000 0.000 0.263 62 M C 1.354 177.643 176.300 -0.019 0.000 1.065 62 M CA 1.825 57.110 55.300 -0.025 0.000 1.122 62 M CB -0.455 32.134 32.600 -0.019 0.000 1.365 62 M HN 0.378 nan 8.290 nan 0.000 0.411 63 D N -0.363 120.028 120.400 -0.016 0.000 2.097 63 D HA -0.185 4.455 4.640 0.000 0.000 0.195 63 D C 1.918 178.210 176.300 -0.013 0.000 0.989 63 D CA 1.299 55.291 54.000 -0.013 0.000 0.827 63 D CB -0.272 40.522 40.800 -0.011 0.000 0.966 63 D HN 0.514 nan 8.370 nan 0.000 0.456 64 E N -0.183 120.008 120.200 -0.015 0.000 2.118 64 E HA -0.204 4.146 4.350 0.000 0.000 0.195 64 E C 2.045 178.637 176.600 -0.015 0.000 0.992 64 E CA 0.807 57.198 56.400 -0.015 0.000 0.804 64 E CB -0.060 29.629 29.700 -0.017 0.000 0.741 64 E HN 0.222 nan 8.360 nan 0.000 0.458 65 M N 0.338 119.928 119.600 -0.017 0.000 2.077 65 M HA -0.178 4.302 4.480 0.000 0.000 0.261 65 M C 1.926 178.218 176.300 -0.013 0.000 1.070 65 M CA 1.622 56.912 55.300 -0.016 0.000 1.125 65 M CB 0.040 32.628 32.600 -0.020 0.000 1.339 65 M HN -0.097 nan 8.290 nan 0.000 0.409 66 K N 0.187 120.580 120.400 -0.013 0.000 2.044 66 K HA -0.257 4.063 4.320 0.000 0.000 0.210 66 K C 1.924 178.518 176.600 -0.010 0.000 1.049 66 K CA 2.168 58.449 56.287 -0.011 0.000 0.927 66 K CB -0.408 32.086 32.500 -0.011 0.000 0.713 66 K HN 0.490 nan 8.250 nan 0.000 0.443 67 E N 0.785 120.980 120.200 -0.010 0.000 2.070 67 E HA -0.244 4.107 4.350 0.000 0.000 0.197 67 E C 2.009 178.604 176.600 -0.008 0.000 1.004 67 E CA 1.251 57.646 56.400 -0.008 0.000 0.805 67 E CB -0.042 29.653 29.700 -0.008 0.000 0.744 67 E HN 0.161 nan 8.360 nan 0.000 0.451 68 L N 0.492 121.710 121.223 -0.008 0.000 2.093 68 L HA -0.071 4.269 4.340 0.000 0.000 0.208 68 L C 2.177 179.043 176.870 -0.006 0.000 1.085 68 L CA 2.053 56.889 54.840 -0.007 0.000 0.755 68 L CB -0.562 41.493 42.059 -0.007 0.000 0.904 68 L HN 0.158 nan 8.230 nan 0.000 0.435 69 A N -0.405 122.410 122.820 -0.007 0.000 1.877 69 A HA -0.231 4.089 4.320 0.000 0.000 0.216 69 A C 2.330 179.909 177.584 -0.009 0.000 1.186 69 A CA 2.031 54.063 52.037 -0.008 0.000 0.620 69 A CB -0.501 18.493 19.000 -0.010 0.000 0.822 69 A HN 0.517 nan 8.150 nan 0.000 0.443 70 K N -0.266 120.128 120.400 -0.009 0.000 2.057 70 K HA -0.192 4.128 4.320 0.000 0.000 0.206 70 K C 2.381 178.977 176.600 -0.008 0.000 1.050 70 K CA 1.500 57.781 56.287 -0.009 0.000 0.935 70 K CB -0.245 32.250 32.500 -0.009 0.000 0.715 70 K HN 0.847 nan 8.250 nan 0.000 0.439 71 Q N 1.360 121.157 119.800 -0.006 0.000 2.291 71 Q HA -0.131 4.209 4.340 0.000 0.000 0.206 71 Q C 1.053 177.050 176.000 -0.004 0.000 0.976 71 Q CA 1.409 57.209 55.803 -0.005 0.000 0.875 71 Q CB -0.063 28.672 28.738 -0.004 0.000 0.927 71 Q HN 0.107 nan 8.270 nan 0.000 0.450 72 K N 0.210 120.608 120.400 -0.004 0.000 2.476 72 K HA 0.113 4.433 4.320 0.000 0.000 0.196 72 K C 0.414 177.011 176.600 -0.004 0.000 1.025 72 K CA 0.378 56.663 56.287 -0.002 0.000 1.138 72 K CB 0.114 32.614 32.500 -0.000 0.000 0.860 72 K HN 0.510 nan 8.250 nan 0.000 0.515 73 G N 1.101 109.897 108.800 -0.007 0.000 2.198 73 G HA2 -0.317 3.643 3.960 0.000 0.000 0.260 73 G HA3 -0.317 3.643 3.960 0.000 0.000 0.260 73 G C 0.086 174.977 174.900 -0.014 0.000 1.025 73 G CA 0.277 45.372 45.100 -0.009 0.000 0.769 73 G HN 0.447 nan 8.290 nan 0.000 0.507 74 A N -0.207 122.604 122.820 -0.015 0.000 2.302 74 A HA 0.689 5.009 4.320 0.000 0.000 0.285 74 A C 0.938 178.508 177.584 -0.024 0.000 1.105 74 A CA 0.284 52.307 52.037 -0.023 0.000 0.816 74 A CB 0.488 19.476 19.000 -0.021 0.000 1.067 74 A HN 1.047 nan 8.150 nan 0.000 0.489 75 N N -0.294 118.387 118.700 -0.032 0.000 2.235 75 N HA 0.483 5.223 4.740 0.000 0.000 0.231 75 N C -0.531 174.960 175.510 -0.032 0.000 1.177 75 N CA 0.467 53.500 53.050 -0.029 0.000 0.874 75 N CB 0.762 39.233 38.487 -0.027 0.000 1.097 75 N HN 0.893 nan 8.380 nan 0.000 0.518 76 A N 0.178 122.976 122.820 -0.037 0.000 2.594 76 A HA 0.654 4.974 4.320 0.000 0.000 0.296 76 A C -1.736 175.827 177.584 -0.034 0.000 1.056 76 A CA -0.834 51.181 52.037 -0.037 0.000 0.693 76 A CB 0.831 19.802 19.000 -0.048 0.000 1.278 76 A HN 0.170 nan 8.150 nan 0.000 0.408 77 I N 1.751 122.306 120.570 -0.024 0.000 2.436 77 I HA 0.624 4.794 4.170 0.000 0.000 0.289 77 I C -0.541 175.570 176.117 -0.010 0.000 1.010 77 I CA -1.024 60.267 61.300 -0.015 0.000 1.098 77 I CB 1.769 39.763 38.000 -0.010 0.000 1.266 77 I HN 0.381 nan 8.210 nan 0.000 0.434 78 V N 2.698 122.611 119.914 -0.002 0.000 3.113 78 V HA 0.728 4.848 4.120 0.000 0.000 0.316 78 V C 0.901 177.008 176.094 0.022 0.000 1.125 78 V CA -0.581 61.724 62.300 0.008 0.000 1.026 78 V CB 1.531 33.360 31.823 0.011 0.000 1.080 78 V HN 1.036 nan 8.190 nan 0.000 0.444 79 G N 1.208 110.022 108.800 0.023 0.000 2.305 79 G HA2 -0.170 3.790 3.960 0.000 0.000 0.287 79 G HA3 -0.170 3.790 3.960 0.000 0.000 0.287 79 G C -0.020 174.888 174.900 0.013 0.000 1.036 79 G CA 0.352 45.466 45.100 0.023 0.000 0.887 79 G HN 0.770 nan 8.290 nan 0.000 0.505 80 V N 0.046 119.963 119.914 0.006 0.000 2.811 80 V HA 0.506 4.626 4.120 0.000 0.000 0.302 80 V C 0.437 176.529 176.094 -0.005 0.000 1.063 80 V CA 0.466 62.765 62.300 -0.003 0.000 1.088 80 V CB 1.716 33.536 31.823 -0.006 0.000 0.982 80 V HN 0.511 nan 8.190 nan 0.000 0.485 81 D N 2.090 122.480 120.400 -0.016 0.000 2.859 81 D HA 0.539 5.179 4.640 0.000 0.000 0.223 81 D C -1.301 174.967 176.300 -0.054 0.000 1.218 81 D CA -0.227 53.760 54.000 -0.021 0.000 0.850 81 D CB 2.334 43.125 40.800 -0.015 0.000 1.656 81 D HN 0.247 nan 8.370 nan 0.000 0.484 82 V N 3.112 122.985 119.914 -0.070 0.000 2.495 82 V HA 0.536 4.656 4.120 0.000 0.000 0.298 82 V C -0.428 175.529 176.094 -0.228 0.000 1.031 82 V CA -0.773 61.420 62.300 -0.178 0.000 0.871 82 V CB 1.823 33.537 31.823 -0.182 0.000 0.988 82 V HN 0.487 nan 8.190 nan 0.000 0.432 83 D N 2.579 122.784 120.400 -0.326 0.000 2.457 83 D HA 0.566 5.206 4.640 0.000 0.000 0.240 83 D C -1.359 174.678 176.300 -0.439 0.000 1.041 83 D CA -0.152 53.702 54.000 -0.244 0.000 0.861 83 D CB 2.682 43.421 40.800 -0.102 0.000 1.394 83 D HN 0.449 nan 8.370 nan 0.000 0.473 84 Y N 0.273 120.575 120.300 0.004 0.000 2.462 84 Y HA 0.462 5.012 4.550 0.000 0.000 0.346 84 Y C 0.017 175.923 175.900 0.010 0.000 0.976 84 Y CA -0.847 57.257 58.100 0.007 0.000 1.044 84 Y CB 2.365 40.833 38.460 0.013 0.000 1.230 84 Y HN 0.214 nan 8.280 nan 0.000 0.455 85 E N 0.730 121.024 120.200 0.157 0.000 2.354 85 E HA 0.492 4.842 4.350 0.000 0.000 0.283 85 E C -2.054 174.600 176.600 0.089 0.000 0.938 85 E CA -0.600 55.859 56.400 0.098 0.000 0.777 85 E CB 1.677 31.410 29.700 0.055 0.000 1.222 85 E HN 0.362 nan 8.360 nan 0.000 0.423 86 V N 4.594 124.554 119.914 0.077 0.000 2.614 86 V HA 0.350 4.470 4.120 0.000 0.000 0.291 86 V C 0.993 177.121 176.094 0.056 0.000 1.049 86 V CA 0.271 62.615 62.300 0.074 0.000 1.038 86 V CB 0.542 32.406 31.823 0.068 0.000 0.980 86 V HN 0.637 nan 8.190 nan 0.000 0.481 87 V N 3.372 123.318 119.914 0.054 0.000 6.154 87 V HA 0.483 4.603 4.120 0.000 0.000 0.274 87 V C 0.574 176.692 176.094 0.041 0.000 1.592 87 V CA -1.029 61.295 62.300 0.040 0.000 0.638 87 V CB 0.327 32.169 31.823 0.031 0.000 1.458 87 V HN 0.794 nan 8.190 nan 0.000 0.391 88 R N 1.466 121.987 120.500 0.036 0.000 2.903 88 R HA 0.087 4.427 4.340 0.000 0.000 0.315 88 R C -0.718 175.608 176.300 0.043 0.000 1.219 88 R CA 0.671 56.791 56.100 0.034 0.000 0.977 88 R CB -1.848 28.469 30.300 0.029 0.000 1.042 88 R HN 0.696 nan 8.270 nan 0.000 0.466 89 D N 2.174 122.600 120.400 0.042 0.000 3.003 89 D HA -0.137 4.503 4.640 0.000 0.000 0.223 89 D C 0.611 176.950 176.300 0.065 0.000 1.204 89 D CA 2.284 56.312 54.000 0.046 0.000 0.828 89 D CB -0.980 39.843 40.800 0.038 0.000 0.918 89 D HN 1.000 nan 8.370 nan 0.000 0.401 90 G N 0.794 109.640 108.800 0.076 0.000 2.738 90 G HA2 -0.034 3.926 3.960 0.000 0.000 0.262 90 G HA3 -0.034 3.926 3.960 0.000 0.000 0.262 90 G C -0.064 174.921 174.900 0.140 0.000 1.032 90 G CA 0.074 45.241 45.100 0.111 0.000 1.278 90 G HN 0.548 nan 8.290 nan 0.000 0.537 91 M N 1.346 121.024 119.600 0.130 0.000 2.482 91 M HA 0.179 4.659 4.480 0.000 0.000 0.196 91 M C -0.802 175.544 176.300 0.077 0.000 0.921 91 M CA -0.688 54.675 55.300 0.105 0.000 0.774 91 M CB 1.162 33.808 32.600 0.077 0.000 2.510 91 M HN 0.427 nan 8.290 nan 0.000 0.414 92 L N 4.952 126.206 121.223 0.052 0.000 2.334 92 L HA 0.430 4.770 4.340 0.000 0.000 0.286 92 L C 0.032 176.931 176.870 0.047 0.000 1.108 92 L CA 0.501 55.387 54.840 0.076 0.000 0.875 92 L CB 0.586 42.704 42.059 0.099 0.000 1.246 92 L HN 0.773 nan 8.230 nan 0.000 0.439 93 M N 4.328 123.956 119.600 0.047 0.000 2.284 93 M HA 0.133 4.613 4.480 0.000 0.000 0.351 93 M C -0.841 175.467 176.300 0.014 0.000 1.443 93 M CA 0.284 55.596 55.300 0.020 0.000 1.031 93 M CB 0.397 33.003 32.600 0.010 0.000 1.893 93 M HN 0.293 nan 8.290 nan 0.000 0.456 94 V N 4.799 124.685 119.914 -0.046 0.000 2.612 94 V HA 0.818 4.939 4.120 0.000 0.000 0.301 94 V C -0.109 175.888 176.094 -0.161 0.000 1.046 94 V CA -0.731 61.459 62.300 -0.184 0.000 0.946 94 V CB 1.479 33.199 31.823 -0.171 0.000 1.003 94 V HN 0.942 nan 8.190 nan 0.000 0.459 95 A N 3.769 126.461 122.820 -0.214 0.000 2.427 95 A HA 0.840 5.160 4.320 0.000 0.000 0.298 95 A C -1.262 176.227 177.584 -0.158 0.000 1.036 95 A CA -0.467 51.485 52.037 -0.141 0.000 0.701 95 A CB 1.828 20.768 19.000 -0.099 0.000 1.250 95 A HN 0.624 nan 8.150 nan 0.000 0.412 96 V N 1.109 120.958 119.914 -0.108 0.000 2.604 96 V HA 0.819 4.939 4.120 0.000 0.000 0.305 96 V C 0.270 176.329 176.094 -0.057 0.000 1.043 96 V CA -0.455 61.791 62.300 -0.090 0.000 0.888 96 V CB 1.869 33.646 31.823 -0.077 0.000 0.995 96 V HN 0.922 nan 8.190 nan 0.000 0.429 97 S N 1.368 117.040 115.700 -0.046 0.000 2.599 97 S HA 0.969 5.439 4.470 0.000 0.000 0.287 97 S C -0.242 174.348 174.600 -0.017 0.000 1.105 97 S CA 0.089 58.272 58.200 -0.028 0.000 0.899 97 S CB 2.000 65.185 63.200 -0.025 0.000 1.100 97 S HN 1.356 nan 8.310 nan 0.000 0.482 98 G N 0.691 109.487 108.800 -0.006 0.000 2.547 98 G HA2 0.488 4.448 3.960 0.000 0.000 0.291 98 G HA3 0.488 4.448 3.960 0.000 0.000 0.291 98 G C -1.658 173.251 174.900 0.015 0.000 1.471 98 G CA -0.459 44.643 45.100 0.003 0.000 0.798 98 G HN 0.599 nan 8.290 nan 0.000 0.504 99 T N 1.045 115.615 114.554 0.027 0.000 2.772 99 T HA 0.637 4.987 4.350 0.000 0.000 0.288 99 T C 0.452 175.171 174.700 0.031 0.000 0.994 99 T CA 0.218 62.347 62.100 0.050 0.000 0.951 99 T CB 1.177 70.104 68.868 0.098 0.000 0.933 99 T HN 1.088 nan 8.240 nan 0.000 0.447 100 A N 3.615 126.449 122.820 0.024 0.000 2.362 100 A HA 0.683 5.003 4.320 0.000 0.000 0.276 100 A C 0.322 177.897 177.584 -0.014 0.000 1.153 100 A CA -0.503 51.534 52.037 0.001 0.000 0.813 100 A CB -0.042 18.959 19.000 0.002 0.000 1.081 100 A HN 0.875 nan 8.150 nan 0.000 0.507 101 V N 0.150 120.030 119.914 -0.057 0.000 3.078 101 V HA 0.877 4.998 4.120 0.000 0.000 0.311 101 V C -0.512 175.519 176.094 -0.106 0.000 1.138 101 V CA -1.288 60.936 62.300 -0.127 0.000 1.007 101 V CB 1.810 33.492 31.823 -0.235 0.000 1.045 101 V HN 0.871 nan 8.190 nan 0.000 0.432 102 R N 2.134 122.560 120.500 -0.124 0.000 2.255 102 R HA 0.810 5.150 4.340 0.000 0.000 0.326 102 R C -0.589 175.645 176.300 -0.109 0.000 0.986 102 R CA -0.467 55.579 56.100 -0.091 0.000 0.847 102 R CB 0.401 30.663 30.300 -0.063 0.000 1.111 102 R HN 0.961 nan 8.270 nan 0.000 0.452 103 I N 0.000 120.521 120.570 -0.082 0.000 2.984 103 I HA 0.000 4.170 4.170 0.000 0.000 0.288 103 I CA 0.000 61.257 61.300 -0.071 0.000 1.566 103 I CB 0.000 37.958 38.000 -0.069 0.000 1.214 103 I HN 0.000 nan 8.210 nan 0.000 0.494