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 2pwr_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.308 177.300 0.014 0.000 1.155 1 P CA 0.000 63.117 63.100 0.028 0.000 0.800 1 P CB 0.000 31.716 31.700 0.027 0.000 0.726 2 Q N 0.909 120.722 119.800 0.021 0.000 2.333 2 Q HA 0.676 5.021 4.340 0.008 0.000 0.265 2 Q C -1.194 174.822 176.000 0.026 0.000 0.989 2 Q CA -0.580 55.235 55.803 0.021 0.000 0.842 2 Q CB 0.939 29.693 28.738 0.027 0.000 1.262 2 Q HN 0.396 nan 8.270 nan 0.000 0.451 3 I N 3.210 123.792 120.570 0.019 0.000 2.362 3 I HA 0.224 4.399 4.170 0.008 0.000 0.289 3 I C 0.452 176.584 176.117 0.025 0.000 0.994 3 I CA -0.632 60.682 61.300 0.024 0.000 1.158 3 I CB 1.907 39.914 38.000 0.011 0.000 1.315 3 I HN 0.595 nan 8.210 nan 0.000 0.451 4 T N 5.799 120.386 114.554 0.054 0.000 2.856 4 T HA 0.277 4.632 4.350 0.008 0.000 0.306 4 T C 0.705 175.414 174.700 0.015 0.000 1.062 4 T CA 0.215 62.350 62.100 0.059 0.000 1.083 4 T CB 0.444 69.433 68.868 0.203 0.000 0.984 4 T HN 0.498 nan 8.240 nan 0.000 0.542 5 L N 2.790 123.960 121.223 -0.089 0.000 2.857 5 L HA 0.277 4.621 4.340 0.008 0.000 0.249 5 L C 1.278 178.094 176.870 -0.090 0.000 1.172 5 L CA -0.391 54.390 54.840 -0.097 0.000 0.980 5 L CB 0.007 41.975 42.059 -0.151 0.000 1.299 5 L HN 0.789 nan 8.230 nan 0.000 0.535 6 W N 0.909 122.201 121.300 -0.013 0.000 2.350 6 W HA -0.161 4.504 4.660 0.008 0.000 0.289 6 W C 1.100 177.612 176.519 -0.012 0.000 1.215 6 W CA 0.396 57.733 57.345 -0.012 0.000 1.236 6 W CB 0.081 29.536 29.460 -0.009 0.000 1.130 6 W HN 0.202 nan 8.180 nan 0.000 0.541 7 Q N -1.135 118.801 119.800 0.227 0.000 2.445 7 Q HA 0.370 4.714 4.340 0.008 0.000 0.281 7 Q C -0.290 175.750 176.000 0.067 0.000 1.101 7 Q CA -0.943 54.934 55.803 0.124 0.000 0.833 7 Q CB 0.816 29.614 28.738 0.099 0.000 1.416 7 Q HN -0.127 nan 8.270 nan 0.000 0.451 8 R N 2.057 122.582 120.500 0.042 0.000 2.522 8 R HA 0.109 4.453 4.340 0.008 0.000 0.284 8 R C -1.897 174.415 176.300 0.020 0.000 1.032 8 R CA -1.013 55.099 56.100 0.020 0.000 1.049 8 R CB -0.033 30.275 30.300 0.013 0.000 0.956 8 R HN 0.381 nan 8.270 nan 0.000 0.422 9 P HA 0.068 nan 4.420 nan 0.000 0.244 9 P C -0.701 176.602 177.300 0.005 0.000 1.769 9 P CA 0.195 63.301 63.100 0.009 0.000 1.102 9 P CB 0.127 31.826 31.700 -0.002 0.000 1.937 10 L N 3.395 124.624 121.223 0.009 0.000 2.292 10 L HA 0.466 4.811 4.340 0.008 0.000 0.284 10 L C 0.873 177.747 176.870 0.008 0.000 1.065 10 L CA -0.763 54.081 54.840 0.006 0.000 0.806 10 L CB 1.538 43.602 42.059 0.008 0.000 1.175 10 L HN 0.132 nan 8.230 nan 0.000 0.431 11 V N -0.597 119.320 119.914 0.005 0.000 3.102 11 V HA 0.615 4.739 4.120 0.008 0.000 0.312 11 V C -0.122 175.977 176.094 0.008 0.000 1.135 11 V CA -0.657 61.648 62.300 0.008 0.000 1.022 11 V CB 1.921 33.747 31.823 0.006 0.000 1.056 11 V HN 0.627 nan 8.190 nan 0.000 0.436 12 T N 4.078 118.639 114.554 0.012 0.000 2.845 12 T HA 0.696 5.050 4.350 0.008 0.000 0.288 12 T C -0.008 174.700 174.700 0.013 0.000 0.980 12 T CA 0.070 62.176 62.100 0.010 0.000 1.071 12 T CB 0.644 69.519 68.868 0.012 0.000 0.941 12 T HN 0.956 nan 8.240 nan 0.000 0.487 13 I N -0.387 120.187 120.570 0.007 0.000 2.957 13 I HA 0.753 4.927 4.170 0.008 0.000 0.310 13 I C -0.686 175.432 176.117 0.003 0.000 1.063 13 I CA -1.241 60.064 61.300 0.008 0.000 1.033 13 I CB 2.202 40.204 38.000 0.003 0.000 1.230 13 I HN 0.346 nan 8.210 nan 0.000 0.447 14 K N 4.965 125.367 120.400 0.004 0.000 2.413 14 K HA 0.667 4.991 4.320 0.008 0.000 0.257 14 K C -1.881 174.715 176.600 -0.008 0.000 0.946 14 K CA -0.695 55.591 56.287 -0.003 0.000 0.823 14 K CB 2.114 34.614 32.500 0.000 0.000 1.109 14 K HN 0.840 nan 8.250 nan 0.000 0.427 15 I N 2.489 123.048 120.570 -0.018 0.000 2.644 15 I HA 0.290 4.465 4.170 0.008 0.000 0.291 15 I C 0.317 176.410 176.117 -0.040 0.000 1.180 15 I CA 0.065 61.348 61.300 -0.028 0.000 1.040 15 I CB 1.776 39.754 38.000 -0.036 0.000 1.255 15 I HN 0.894 nan 8.210 nan 0.000 0.422 16 G N 4.669 113.444 108.800 -0.043 0.000 2.283 16 G HA2 -0.160 3.804 3.960 0.008 0.000 0.280 16 G HA3 -0.160 3.804 3.960 0.008 0.000 0.280 16 G C 1.052 175.931 174.900 -0.035 0.000 1.029 16 G CA 0.627 45.698 45.100 -0.049 0.000 0.840 16 G HN 2.119 nan 8.290 nan 0.000 0.505 17 G N -2.170 106.615 108.800 -0.024 0.000 2.162 17 G HA2 -0.242 3.722 3.960 0.008 0.000 0.260 17 G HA3 -0.242 3.722 3.960 0.008 0.000 0.260 17 G C 0.202 175.092 174.900 -0.018 0.000 0.976 17 G CA 1.109 46.198 45.100 -0.018 0.000 0.655 17 G HN 1.198 nan 8.290 nan 0.000 0.533 18 Q N -0.619 119.167 119.800 -0.023 0.000 2.274 18 Q HA 0.726 5.071 4.340 0.008 0.000 0.260 18 Q C -0.107 175.883 176.000 -0.017 0.000 0.974 18 Q CA -0.754 55.036 55.803 -0.021 0.000 0.876 18 Q CB 1.960 30.681 28.738 -0.029 0.000 1.297 18 Q HN 0.318 nan 8.270 nan 0.000 0.446 19 L N 2.493 123.708 121.223 -0.013 0.000 2.275 19 L HA 0.492 4.837 4.340 0.008 0.000 0.288 19 L C -0.183 176.681 176.870 -0.010 0.000 1.046 19 L CA -0.266 54.569 54.840 -0.009 0.000 0.805 19 L CB 0.692 42.748 42.059 -0.005 0.000 1.193 19 L HN 0.407 nan 8.230 nan 0.000 0.426 20 K N 2.328 122.723 120.400 -0.009 0.000 2.444 20 K HA 0.453 4.778 4.320 0.008 0.000 0.252 20 K C -1.173 175.423 176.600 -0.006 0.000 0.993 20 K CA -0.935 55.346 56.287 -0.010 0.000 0.847 20 K CB 2.809 35.300 32.500 -0.015 0.000 1.340 20 K HN 0.432 nan 8.250 nan 0.000 0.446 21 E N 0.794 120.991 120.200 -0.006 0.000 2.197 21 E HA 0.534 4.888 4.350 0.008 0.000 0.281 21 E C -1.552 175.044 176.600 -0.006 0.000 0.995 21 E CA -0.537 55.861 56.400 -0.004 0.000 0.808 21 E CB 1.405 31.104 29.700 -0.003 0.000 1.093 21 E HN 0.632 nan 8.360 nan 0.000 0.394 22 A N 3.787 126.605 122.820 -0.004 0.000 2.587 22 A HA 0.495 4.820 4.320 0.008 0.000 0.293 22 A C -1.813 175.767 177.584 -0.006 0.000 1.087 22 A CA -0.779 51.254 52.037 -0.006 0.000 0.692 22 A CB 1.330 20.326 19.000 -0.007 0.000 1.291 22 A HN 0.547 nan 8.150 nan 0.000 0.407 23 L N 1.574 122.792 121.223 -0.008 0.000 2.276 23 L HA 0.545 4.889 4.340 0.008 0.000 0.286 23 L C -0.655 176.208 176.870 -0.011 0.000 1.061 23 L CA -0.268 54.567 54.840 -0.009 0.000 0.807 23 L CB 0.599 42.652 42.059 -0.011 0.000 1.177 23 L HN 0.566 nan 8.230 nan 0.000 0.429 24 L N 5.203 126.419 121.223 -0.012 0.000 2.385 24 L HA 0.274 4.618 4.340 0.008 0.000 0.281 24 L C -0.320 176.540 176.870 -0.017 0.000 1.106 24 L CA 0.041 54.872 54.840 -0.016 0.000 0.856 24 L CB 0.157 42.205 42.059 -0.019 0.000 1.186 24 L HN 0.585 nan 8.230 nan 0.000 0.453 25 D N 2.223 122.614 120.400 -0.016 0.000 2.454 25 D HA 0.112 4.757 4.640 0.008 0.000 0.247 25 D C 1.078 177.368 176.300 -0.016 0.000 1.129 25 D CA -0.353 53.636 54.000 -0.018 0.000 0.877 25 D CB 1.618 42.407 40.800 -0.019 0.000 1.082 25 D HN 0.577 nan 8.370 nan 0.000 0.537 26 T N -0.237 114.307 114.554 -0.017 0.000 3.085 26 T HA 0.077 4.431 4.350 0.008 0.000 0.263 26 T C 1.686 176.378 174.700 -0.012 0.000 1.127 26 T CA 0.598 62.691 62.100 -0.012 0.000 1.103 26 T CB 0.206 69.069 68.868 -0.009 0.000 0.921 26 T HN 0.289 nan 8.240 nan 0.000 0.510 27 G N 0.903 109.692 108.800 -0.018 0.000 2.623 27 G HA2 0.442 4.407 3.960 0.008 0.000 0.214 27 G HA3 0.442 4.407 3.960 0.008 0.000 0.214 27 G C 0.595 175.483 174.900 -0.020 0.000 1.138 27 G CA 0.057 45.145 45.100 -0.020 0.000 0.794 27 G HN 0.792 nan 8.290 nan 0.000 0.535 28 A N 0.781 123.590 122.820 -0.019 0.000 2.276 28 A HA 0.477 4.802 4.320 0.008 0.000 0.300 28 A C 0.846 178.426 177.584 -0.008 0.000 1.235 28 A CA -0.393 51.633 52.037 -0.017 0.000 0.867 28 A CB 0.572 19.561 19.000 -0.018 0.000 1.137 28 A HN 0.085 nan 8.150 nan 0.000 0.527 29 D N 1.066 121.464 120.400 -0.004 0.000 2.117 29 D HA -0.062 4.582 4.640 0.008 0.000 0.197 29 D C -0.008 176.297 176.300 0.009 0.000 0.987 29 D CA 1.598 55.600 54.000 0.005 0.000 0.829 29 D CB 0.251 41.057 40.800 0.010 0.000 0.961 29 D HN 0.583 nan 8.370 nan 0.000 0.460 30 D N -0.824 119.582 120.400 0.009 0.000 2.490 30 D HA 0.220 4.865 4.640 0.008 0.000 0.232 30 D C -0.471 175.836 176.300 0.011 0.000 1.053 30 D CA -0.361 53.649 54.000 0.016 0.000 0.914 30 D CB 1.897 42.714 40.800 0.027 0.000 1.431 30 D HN -0.261 nan 8.370 nan 0.000 0.483 31 T N 0.569 115.132 114.554 0.016 0.000 2.901 31 T HA 0.365 4.719 4.350 0.008 0.000 0.301 31 T C -0.036 174.673 174.700 0.015 0.000 1.012 31 T CA -0.164 61.943 62.100 0.012 0.000 1.135 31 T CB 0.506 69.383 68.868 0.015 0.000 0.936 31 T HN 0.035 nan 8.240 nan 0.000 0.539 32 V N 5.330 125.247 119.914 0.005 0.000 2.569 32 V HA 0.477 4.602 4.120 0.008 0.000 0.301 32 V C -0.382 175.709 176.094 -0.005 0.000 1.044 32 V CA -0.840 61.462 62.300 0.004 0.000 0.874 32 V CB 1.441 33.262 31.823 -0.005 0.000 1.002 32 V HN 0.706 nan 8.190 nan 0.000 0.424 33 L N 3.411 124.630 121.223 -0.007 0.000 2.333 33 L HA 0.617 4.961 4.340 0.008 0.000 0.269 33 L C 0.631 177.487 176.870 -0.023 0.000 1.010 33 L CA -0.813 54.016 54.840 -0.019 0.000 0.818 33 L CB 2.108 44.150 42.059 -0.028 0.000 1.306 33 L HN 0.822 nan 8.230 nan 0.000 0.430 34 E N 1.059 121.243 120.200 -0.026 0.000 2.438 34 E HA 0.011 4.366 4.350 0.008 0.000 0.261 34 E C -0.699 175.878 176.600 -0.038 0.000 1.103 34 E CA -0.647 55.736 56.400 -0.028 0.000 0.959 34 E CB 0.537 30.221 29.700 -0.025 0.000 0.958 34 E HN 0.332 nan 8.360 nan 0.000 0.447 35 E N 1.496 121.673 120.200 -0.039 0.000 2.529 35 E HA -0.014 4.341 4.350 0.008 0.000 0.259 35 E C 0.124 176.689 176.600 -0.057 0.000 0.966 35 E CA 0.838 57.208 56.400 -0.050 0.000 0.937 35 E CB 0.213 29.886 29.700 -0.045 0.000 0.923 35 E HN 0.530 nan 8.360 nan 0.000 0.468 36 M N -0.564 118.989 119.600 -0.079 0.000 2.732 36 M HA 0.321 4.806 4.480 0.008 0.000 0.272 36 M C -0.728 175.494 176.300 -0.129 0.000 1.203 36 M CA -0.851 54.394 55.300 -0.093 0.000 0.841 36 M CB 1.826 34.367 32.600 -0.099 0.000 1.685 36 M HN 0.115 nan 8.290 nan 0.000 0.492 37 S N 1.223 116.852 115.700 -0.118 0.000 2.545 37 S HA 0.799 5.273 4.470 0.008 0.000 0.275 37 S C -0.918 173.541 174.600 -0.234 0.000 1.299 37 S CA -0.508 57.612 58.200 -0.133 0.000 1.048 37 S CB 0.291 63.453 63.200 -0.065 0.000 0.938 37 S HN 0.587 nan 8.310 nan 0.000 0.496 38 L N 4.994 125.992 121.223 -0.375 0.000 2.376 38 L HA 0.607 4.951 4.340 0.008 0.000 0.258 38 L C -2.145 174.622 176.870 -0.171 0.000 1.013 38 L CA -2.195 52.376 54.840 -0.448 0.000 0.822 38 L CB 2.465 43.930 42.059 -0.989 0.000 1.388 38 L HN 0.533 nan 8.230 nan 0.000 0.413 39 P HA 0.442 nan 4.420 nan 0.000 0.277 39 P C -0.080 177.349 177.300 0.214 0.000 1.240 39 P CA 0.215 63.365 63.100 0.084 0.000 0.798 39 P CB 1.492 33.218 31.700 0.044 0.000 0.979 40 G N -0.863 108.073 108.800 0.228 0.000 2.660 40 G HA2 0.215 4.180 3.960 0.008 0.000 0.247 40 G HA3 0.215 4.180 3.960 0.008 0.000 0.247 40 G C -0.198 174.869 174.900 0.277 0.000 1.328 40 G CA -0.334 44.899 45.100 0.220 0.000 0.884 40 G HN 0.717 nan 8.290 nan 0.000 0.531 41 R N -0.436 120.151 120.500 0.144 0.000 2.641 41 R HA 0.654 4.998 4.340 0.008 0.000 0.269 41 R C 0.606 176.914 176.300 0.012 0.000 1.074 41 R CA 1.040 57.145 56.100 0.008 0.000 1.133 41 R CB 0.168 30.431 30.300 -0.061 0.000 1.029 41 R HN 1.978 nan 8.270 nan 0.000 0.488 42 W N -0.069 121.073 121.300 -0.263 0.000 3.062 42 W HA 0.637 5.304 4.660 0.013 0.000 0.336 42 W C -1.140 175.225 176.519 -0.257 0.000 1.224 42 W CA -1.091 55.972 57.345 -0.470 0.000 1.159 42 W CB 1.136 29.972 29.460 -1.040 0.000 1.454 42 W HN 0.837 nan 8.180 nan 0.000 0.569 43 K N 1.092 121.550 120.400 0.097 0.000 2.469 43 K HA 0.606 4.931 4.320 0.008 0.000 0.254 43 K C -2.952 173.819 176.600 0.285 0.000 0.939 43 K CA -1.826 54.488 56.287 0.044 0.000 0.812 43 K CB 2.764 35.239 32.500 -0.042 0.000 1.301 43 K HN 0.011 nan 8.250 nan 0.000 0.433 44 P HA 0.176 nan 4.420 nan 0.000 0.274 44 P C -1.305 176.072 177.300 0.128 0.000 1.231 44 P CA -0.301 62.947 63.100 0.247 0.000 0.790 44 P CB 1.130 32.977 31.700 0.244 0.000 0.951 45 K N 1.535 122.000 120.400 0.109 0.000 2.536 45 K HA 0.549 4.874 4.320 0.008 0.000 0.269 45 K C -1.058 175.602 176.600 0.100 0.000 0.965 45 K CA -0.779 55.562 56.287 0.091 0.000 0.860 45 K CB 1.579 34.129 32.500 0.084 0.000 1.423 45 K HN 0.337 nan 8.250 nan 0.000 0.438 46 M N 4.628 124.302 119.600 0.123 0.000 2.311 46 M HA 0.458 4.943 4.480 0.008 0.000 0.325 46 M C -0.314 176.148 176.300 0.270 0.000 1.061 46 M CA -0.736 54.683 55.300 0.198 0.000 0.957 46 M CB 0.925 33.645 32.600 0.200 0.000 1.646 46 M HN 0.612 nan 8.290 nan 0.000 0.434 47 I N -0.696 120.005 120.570 0.219 0.000 2.934 47 I HA 1.095 5.270 4.170 0.008 0.000 0.306 47 I C -0.193 175.737 176.117 -0.311 0.000 1.110 47 I CA -0.683 60.650 61.300 0.055 0.000 1.019 47 I CB 2.656 40.651 38.000 -0.008 0.000 1.227 47 I HN 0.670 nan 8.210 nan 0.000 0.434 48 G N 1.083 109.408 108.800 -0.791 0.000 2.663 48 G HA2 0.826 4.791 3.960 0.008 0.000 0.299 48 G HA3 0.826 4.791 3.960 0.008 0.000 0.299 48 G C -0.969 173.479 174.900 -0.752 0.000 1.372 48 G CA -0.376 43.894 45.100 -1.384 0.000 0.781 48 G HN 1.277 nan 8.290 nan 0.000 0.491 49 G N -1.429 107.024 108.800 -0.579 0.000 2.392 49 G HA2 0.413 4.377 3.960 0.008 0.000 0.260 49 G HA3 0.413 4.377 3.960 0.008 0.000 0.260 49 G C -0.943 173.859 174.900 -0.164 0.000 1.226 49 G CA -0.705 44.238 45.100 -0.263 0.000 0.913 49 G HN 0.821 nan 8.290 nan 0.000 0.483 50 I N 2.035 122.548 120.570 -0.095 0.000 2.752 50 I HA 0.262 4.437 4.170 0.008 0.000 0.289 50 I C 1.654 177.740 176.117 -0.051 0.000 1.197 50 I CA 2.268 63.536 61.300 -0.053 0.000 1.432 50 I CB 0.536 38.513 38.000 -0.039 0.000 1.359 50 I HN 1.662 nan 8.210 nan 0.000 0.571 51 G N 3.608 112.395 108.800 -0.021 0.000 2.195 51 G HA2 -0.026 3.938 3.960 0.008 0.000 0.246 51 G HA3 -0.026 3.938 3.960 0.008 0.000 0.246 51 G C 0.504 175.413 174.900 0.014 0.000 0.984 51 G CA -0.146 44.951 45.100 -0.005 0.000 0.633 51 G HN 1.587 nan 8.290 nan 0.000 0.525 52 G N -1.536 107.267 108.800 0.004 0.000 2.362 52 G HA2 0.387 4.351 3.960 0.008 0.000 0.517 52 G HA3 0.387 4.351 3.960 0.008 0.000 0.517 52 G C -0.631 174.251 174.900 -0.030 0.000 1.256 52 G CA -0.178 44.987 45.100 0.108 0.000 1.027 52 G HN 1.123 nan 8.290 nan 0.000 0.491 53 F N 0.507 120.459 119.950 0.003 0.000 2.507 53 F HA 0.815 5.346 4.527 0.006 0.000 0.327 53 F C 0.992 176.794 175.800 0.004 0.000 1.068 53 F CA -0.379 57.623 58.000 0.004 0.000 0.965 53 F CB 1.880 40.884 39.000 0.006 0.000 1.192 53 F HN 0.656 nan 8.300 nan 0.000 0.476 54 I N -0.567 120.092 120.570 0.147 0.000 2.785 54 I HA 0.574 4.748 4.170 0.008 0.000 0.302 54 I C -1.085 175.096 176.117 0.108 0.000 1.069 54 I CA -1.102 60.255 61.300 0.095 0.000 1.045 54 I CB 2.167 40.186 38.000 0.032 0.000 1.236 54 I HN 0.464 nan 8.210 nan 0.000 0.429 55 K N 4.017 124.462 120.400 0.075 0.000 2.172 55 K HA 0.681 5.006 4.320 0.008 0.000 0.276 55 K C -0.878 175.741 176.600 0.032 0.000 1.013 55 K CA -0.583 55.742 56.287 0.064 0.000 0.913 55 K CB 1.507 34.040 32.500 0.054 0.000 1.055 55 K HN 0.695 nan 8.250 nan 0.000 0.461 56 V N 0.593 120.528 119.914 0.035 0.000 3.102 56 V HA 0.620 4.744 4.120 0.008 0.000 0.312 56 V C -0.962 175.127 176.094 -0.008 0.000 1.135 56 V CA -1.291 61.014 62.300 0.007 0.000 1.022 56 V CB 1.761 33.601 31.823 0.028 0.000 1.056 56 V HN 0.779 nan 8.190 nan 0.000 0.436 57 R N 1.488 121.945 120.500 -0.073 0.000 2.294 57 R HA 0.476 4.821 4.340 0.008 0.000 0.319 57 R C -0.649 175.648 176.300 -0.005 0.000 0.984 57 R CA -0.447 55.565 56.100 -0.146 0.000 0.861 57 R CB 1.793 31.726 30.300 -0.611 0.000 1.104 57 R HN 0.885 nan 8.270 nan 0.000 0.451 58 Q N 3.583 123.403 119.800 0.033 0.000 2.360 58 Q HA 0.184 4.528 4.340 0.008 0.000 0.254 58 Q C -1.417 174.588 176.000 0.007 0.000 0.975 58 Q CA -0.407 55.440 55.803 0.073 0.000 0.912 58 Q CB 0.634 29.420 28.738 0.080 0.000 1.212 58 Q HN 0.501 nan 8.270 nan 0.000 0.452 59 Y N 2.494 122.867 120.300 0.122 0.000 2.341 59 Y HA 0.316 4.865 4.550 -0.002 0.000 0.337 59 Y C -0.032 175.916 175.900 0.080 0.000 1.014 59 Y CA -0.705 57.469 58.100 0.123 0.000 1.111 59 Y CB 1.351 39.867 38.460 0.092 0.000 1.194 59 Y HN 0.572 nan 8.280 nan 0.000 0.462 60 D N 1.782 122.301 120.400 0.199 0.000 2.385 60 D HA 0.213 4.858 4.640 0.008 0.000 0.254 60 D C -0.432 175.938 176.300 0.117 0.000 1.053 60 D CA -0.497 53.581 54.000 0.129 0.000 0.992 60 D CB 1.225 42.075 40.800 0.084 0.000 1.145 60 D HN 0.579 nan 8.370 nan 0.000 0.523 61 Q N -0.312 119.536 119.800 0.081 0.000 2.463 61 Q HA -0.158 4.187 4.340 0.008 0.000 0.299 61 Q C -0.576 175.462 176.000 0.063 0.000 1.353 61 Q CA 0.387 56.227 55.803 0.063 0.000 0.828 61 Q CB -0.982 27.790 28.738 0.057 0.000 1.157 61 Q HN 0.343 nan 8.270 nan 0.000 0.436 62 I N 0.547 121.153 120.570 0.061 0.000 2.392 62 I HA 0.470 4.645 4.170 0.008 0.000 0.295 62 I C 0.930 177.061 176.117 0.024 0.000 0.985 62 I CA -0.256 61.067 61.300 0.038 0.000 1.221 62 I CB 0.960 38.978 38.000 0.030 0.000 1.366 62 I HN 0.235 nan 8.210 nan 0.000 0.467 63 L N 7.299 128.530 121.223 0.014 0.000 2.319 63 L HA 0.628 4.973 4.340 0.008 0.000 0.280 63 L C -0.221 176.652 176.870 0.005 0.000 1.099 63 L CA -0.123 54.724 54.840 0.012 0.000 0.828 63 L CB 0.498 42.563 42.059 0.010 0.000 1.150 63 L HN 0.507 nan 8.230 nan 0.000 0.442 64 I N 1.590 122.167 120.570 0.012 0.000 2.647 64 I HA 0.494 4.668 4.170 0.008 0.000 0.295 64 I C -0.502 175.628 176.117 0.021 0.000 1.078 64 I CA -0.635 60.670 61.300 0.009 0.000 1.048 64 I CB 2.310 40.315 38.000 0.009 0.000 1.239 64 I HN 0.808 nan 8.210 nan 0.000 0.421 65 E N 6.444 126.656 120.200 0.020 0.000 2.158 65 E HA 0.568 4.923 4.350 0.008 0.000 0.271 65 E C -1.080 175.546 176.600 0.044 0.000 0.911 65 E CA -0.551 55.870 56.400 0.036 0.000 0.767 65 E CB 2.593 32.309 29.700 0.025 0.000 1.120 65 E HN 0.401 nan 8.360 nan 0.000 0.405 66 I N 2.215 122.828 120.570 0.072 0.000 2.420 66 I HA 0.155 4.329 4.170 0.008 0.000 0.282 66 I C -0.249 175.945 176.117 0.128 0.000 1.019 66 I CA -0.847 60.490 61.300 0.063 0.000 1.130 66 I CB 1.230 39.246 38.000 0.027 0.000 1.262 66 I HN 0.728 nan 8.210 nan 0.000 0.454 67 C N 5.075 124.441 119.300 0.110 0.000 4.235 67 C HA -0.157 4.308 4.460 0.008 0.000 0.301 67 C C 1.670 176.814 174.990 0.256 0.000 1.409 67 C CA 0.597 59.715 59.018 0.168 0.000 2.024 67 C CB -2.544 25.293 27.740 0.162 0.000 1.286 67 C HN 1.312 nan 8.230 nan 0.000 0.746 68 G N -1.041 107.828 108.800 0.114 0.000 2.184 68 G HA2 -0.272 3.693 3.960 0.008 0.000 0.264 68 G HA3 -0.272 3.693 3.960 0.008 0.000 0.264 68 G C -0.302 174.559 174.900 -0.064 0.000 0.975 68 G CA 0.886 45.984 45.100 -0.002 0.000 0.642 68 G HN 0.934 nan 8.290 nan 0.000 0.536 69 H N 0.819 119.891 119.070 0.003 0.000 2.517 69 H HA 0.581 5.141 4.556 0.007 0.000 0.317 69 H C 0.490 175.820 175.328 0.003 0.000 1.080 69 H CA -0.297 55.753 56.048 0.003 0.000 1.301 69 H CB 0.945 30.710 29.762 0.004 0.000 1.425 69 H HN 0.289 nan 8.280 nan 0.000 0.471 70 K N 1.891 122.340 120.400 0.083 0.000 2.185 70 K HA 0.716 5.041 4.320 0.008 0.000 0.271 70 K C -0.496 176.140 176.600 0.061 0.000 1.013 70 K CA -0.590 55.730 56.287 0.054 0.000 0.943 70 K CB 1.220 33.735 32.500 0.026 0.000 0.998 70 K HN 0.676 nan 8.250 nan 0.000 0.468 71 A N 2.743 125.590 122.820 0.045 0.000 2.574 71 A HA 0.573 4.897 4.320 0.008 0.000 0.297 71 A C -1.448 176.153 177.584 0.030 0.000 1.062 71 A CA -0.805 51.256 52.037 0.039 0.000 0.686 71 A CB 1.119 20.142 19.000 0.038 0.000 1.285 71 A HN 0.487 nan 8.150 nan 0.000 0.403 72 I N 1.207 121.793 120.570 0.028 0.000 2.433 72 I HA 0.808 4.982 4.170 0.008 0.000 0.292 72 I C 0.625 176.760 176.117 0.031 0.000 1.001 72 I CA 0.083 61.400 61.300 0.028 0.000 1.119 72 I CB 1.106 39.123 38.000 0.028 0.000 1.289 72 I HN 1.111 nan 8.210 nan 0.000 0.438 73 G N 3.840 112.661 108.800 0.036 0.000 2.340 73 G HA2 0.299 4.264 3.960 0.008 0.000 0.299 73 G HA3 0.299 4.264 3.960 0.008 0.000 0.299 73 G C -1.253 173.680 174.900 0.054 0.000 1.291 73 G CA -0.499 44.625 45.100 0.040 0.000 0.841 73 G HN 0.379 nan 8.290 nan 0.000 0.500 74 T N 0.130 114.719 114.554 0.058 0.000 2.907 74 T HA 0.498 4.853 4.350 0.008 0.000 0.298 74 T C -0.150 174.596 174.700 0.077 0.000 1.017 74 T CA 0.089 62.237 62.100 0.080 0.000 1.118 74 T CB 1.266 70.177 68.868 0.071 0.000 0.948 74 T HN 0.614 nan 8.240 nan 0.000 0.531 75 V N 4.870 124.851 119.914 0.111 0.000 2.483 75 V HA 0.390 4.514 4.120 0.008 0.000 0.297 75 V C -0.212 175.973 176.094 0.151 0.000 1.027 75 V CA -0.868 61.488 62.300 0.093 0.000 0.855 75 V CB 1.525 33.376 31.823 0.046 0.000 0.995 75 V HN 0.702 nan 8.190 nan 0.000 0.424 76 L N 5.194 126.477 121.223 0.101 0.000 2.292 76 L HA 0.661 5.005 4.340 0.008 0.000 0.284 76 L C -0.549 176.366 176.870 0.076 0.000 1.065 76 L CA -0.655 54.246 54.840 0.101 0.000 0.806 76 L CB 1.595 43.691 42.059 0.061 0.000 1.175 76 L HN 0.339 nan 8.230 nan 0.000 0.431 77 V N 2.302 122.270 119.914 0.089 0.000 2.487 77 V HA 0.927 5.051 4.120 0.008 0.000 0.298 77 V C 0.342 176.432 176.094 -0.005 0.000 1.028 77 V CA -0.237 62.084 62.300 0.034 0.000 0.860 77 V CB 1.344 33.195 31.823 0.046 0.000 0.991 77 V HN 1.015 nan 8.190 nan 0.000 0.427 78 G N 5.086 113.875 108.800 -0.018 0.000 2.427 78 G HA2 0.458 4.422 3.960 0.008 0.000 0.306 78 G HA3 0.458 4.422 3.960 0.008 0.000 0.306 78 G C -3.137 171.750 174.900 -0.021 0.000 1.280 78 G CA -0.511 44.574 45.100 -0.025 0.000 0.837 78 G HN 0.380 nan 8.290 nan 0.000 0.482 79 P HA 0.188 nan 4.420 nan 0.000 0.225 79 P C 0.259 177.551 177.300 -0.014 0.000 1.768 79 P CA 0.250 63.342 63.100 -0.014 0.000 0.943 79 P CB -0.123 31.571 31.700 -0.009 0.000 1.936 80 T N 2.132 116.676 114.554 -0.017 0.000 2.907 80 T HA 0.232 4.587 4.350 0.008 0.000 0.298 80 T C -0.970 173.719 174.700 -0.019 0.000 1.017 80 T CA -1.615 60.473 62.100 -0.020 0.000 1.118 80 T CB 0.499 69.354 68.868 -0.021 0.000 0.948 80 T HN 0.102 nan 8.240 nan 0.000 0.531 81 P HA 0.160 nan 4.420 nan 0.000 0.236 81 P C 0.050 177.340 177.300 -0.016 0.000 1.177 81 P CA 0.286 63.376 63.100 -0.017 0.000 0.773 81 P CB 0.217 31.907 31.700 -0.017 0.000 0.878 82 V N 0.069 119.972 119.914 -0.018 0.000 2.932 82 V HA 0.398 4.523 4.120 0.008 0.000 0.307 82 V C -1.403 174.681 176.094 -0.017 0.000 1.147 82 V CA -1.084 61.206 62.300 -0.016 0.000 0.951 82 V CB 2.199 34.012 31.823 -0.016 0.000 1.031 82 V HN -0.192 nan 8.190 nan 0.000 0.426 83 N N 5.818 124.509 118.700 -0.015 0.000 2.497 83 N HA 0.421 5.166 4.740 0.008 0.000 0.268 83 N C -0.768 174.734 175.510 -0.013 0.000 1.171 83 N CA -0.041 53.000 53.050 -0.015 0.000 0.948 83 N CB 0.957 39.435 38.487 -0.014 0.000 1.069 83 N HN 0.521 nan 8.380 nan 0.000 0.460 84 I N 3.486 124.048 120.570 -0.013 0.000 2.436 84 I HA 0.326 4.500 4.170 0.008 0.000 0.289 84 I C -0.188 175.924 176.117 -0.009 0.000 1.010 84 I CA -0.613 60.679 61.300 -0.013 0.000 1.098 84 I CB 1.625 39.615 38.000 -0.016 0.000 1.266 84 I HN 0.209 nan 8.210 nan 0.000 0.434 85 I N 5.512 126.077 120.570 -0.009 0.000 2.297 85 I HA 0.374 4.549 4.170 0.008 0.000 0.291 85 I C 0.917 177.029 176.117 -0.008 0.000 1.033 85 I CA -0.084 61.212 61.300 -0.007 0.000 1.253 85 I CB 0.644 38.639 38.000 -0.009 0.000 1.396 85 I HN 0.575 nan 8.210 nan 0.000 0.476 86 G N 5.639 114.437 108.800 -0.004 0.000 2.535 86 G HA2 0.370 4.334 3.960 0.008 0.000 0.303 86 G HA3 0.370 4.334 3.960 0.008 0.000 0.303 86 G C 0.890 175.789 174.900 -0.001 0.000 1.237 86 G CA -0.550 44.548 45.100 -0.003 0.000 0.986 86 G HN 0.575 nan 8.290 nan 0.000 0.494 87 R N 0.142 120.642 120.500 -0.001 0.000 2.127 87 R HA -0.143 4.201 4.340 0.008 0.000 0.238 87 R C 2.356 178.658 176.300 0.004 0.000 1.134 87 R CA 1.436 57.536 56.100 0.000 0.000 0.975 87 R CB -0.183 30.118 30.300 0.002 0.000 0.865 87 R HN 0.725 nan 8.270 nan 0.000 0.447 88 N N 1.235 119.941 118.700 0.009 0.000 2.272 88 N HA -0.190 4.554 4.740 0.008 0.000 0.185 88 N C 1.491 177.009 175.510 0.013 0.000 1.014 88 N CA 1.420 54.478 53.050 0.014 0.000 0.870 88 N CB -0.160 38.339 38.487 0.020 0.000 0.975 88 N HN 0.312 nan 8.380 nan 0.000 0.433 89 L N -0.234 120.994 121.223 0.009 0.000 2.470 89 L HA 0.224 4.569 4.340 0.008 0.000 0.219 89 L C 2.388 179.256 176.870 -0.002 0.000 1.071 89 L CA -0.031 54.814 54.840 0.008 0.000 0.850 89 L CB -0.109 41.955 42.059 0.009 0.000 1.040 89 L HN -0.029 nan 8.230 nan 0.000 0.475 90 L N 0.282 121.500 121.223 -0.008 0.000 2.079 90 L HA -0.208 4.137 4.340 0.008 0.000 0.210 90 L C 2.796 179.655 176.870 -0.018 0.000 1.081 90 L CA 1.985 56.814 54.840 -0.020 0.000 0.752 90 L CB -1.080 40.968 42.059 -0.018 0.000 0.896 90 L HN 0.456 nan 8.230 nan 0.000 0.433 91 T N -3.736 110.814 114.554 -0.006 0.000 2.788 91 T HA -0.189 4.165 4.350 0.008 0.000 0.268 91 T C 1.823 176.523 174.700 -0.000 0.000 1.044 91 T CA 0.750 62.849 62.100 -0.003 0.000 1.139 91 T CB -0.216 68.654 68.868 0.003 0.000 0.867 91 T HN 0.248 nan 8.240 nan 0.000 0.454 92 Q N 1.333 121.136 119.800 0.005 0.000 2.224 92 Q HA 0.123 4.467 4.340 0.008 0.000 0.203 92 Q C 2.369 178.381 176.000 0.020 0.000 0.970 92 Q CA 0.993 56.805 55.803 0.015 0.000 0.865 92 Q CB -0.444 28.307 28.738 0.021 0.000 0.922 92 Q HN 0.901 nan 8.270 nan 0.000 0.445 93 I N -4.128 116.440 120.570 -0.004 0.000 3.875 93 I HA 0.369 4.544 4.170 0.008 0.000 0.329 93 I C 0.772 176.860 176.117 -0.048 0.000 1.295 93 I CA 0.536 61.820 61.300 -0.027 0.000 1.129 93 I CB -0.092 37.836 38.000 -0.121 0.000 1.008 93 I HN 0.107 nan 8.210 nan 0.000 0.413 94 G N 1.563 110.349 108.800 -0.023 0.000 2.160 94 G HA2 -0.303 3.661 3.960 0.008 0.000 0.244 94 G HA3 -0.303 3.661 3.960 0.008 0.000 0.244 94 G C 0.194 175.072 174.900 -0.035 0.000 1.022 94 G CA 0.085 45.174 45.100 -0.018 0.000 0.741 94 G HN 0.614 nan 8.290 nan 0.000 0.508 95 C N 2.048 121.321 119.300 -0.046 0.000 2.514 95 C HA 0.821 5.286 4.460 0.008 0.000 0.392 95 C C 1.151 176.127 174.990 -0.022 0.000 1.294 95 C CA 0.736 59.727 59.018 -0.046 0.000 1.957 95 C CB -0.315 27.392 27.740 -0.056 0.000 2.541 95 C HN 1.055 nan 8.230 nan 0.000 0.569 96 T N 4.630 119.174 114.554 -0.016 0.000 2.916 96 T HA 0.603 4.957 4.350 0.008 0.000 0.292 96 T C -0.758 173.949 174.700 0.011 0.000 1.055 96 T CA -0.818 61.280 62.100 -0.003 0.000 1.009 96 T CB 1.024 69.889 68.868 -0.006 0.000 1.118 96 T HN 0.623 nan 8.240 nan 0.000 0.497 97 L N 1.797 123.038 121.223 0.031 0.000 2.312 97 L HA 0.545 4.889 4.340 0.008 0.000 0.281 97 L C -0.319 176.605 176.870 0.089 0.000 1.070 97 L CA -0.699 54.185 54.840 0.073 0.000 0.805 97 L CB 0.900 43.025 42.059 0.110 0.000 1.174 97 L HN 0.744 nan 8.230 nan 0.000 0.434 98 N N 3.122 121.899 118.700 0.128 0.000 2.371 98 N HA 0.675 5.420 4.740 0.008 0.000 0.291 98 N C -1.239 174.398 175.510 0.212 0.000 1.053 98 N CA -0.465 52.634 53.050 0.081 0.000 0.870 98 N CB 1.842 40.346 38.487 0.030 0.000 1.503 98 N HN 0.386 nan 8.380 nan 0.000 0.485 99 F N 0.000 119.933 119.950 -0.029 0.000 2.286 99 F HA 0.000 4.531 4.527 0.007 0.000 0.279 99 F CA 0.000 57.981 58.000 -0.031 0.000 1.383 99 F CB 0.000 38.975 39.000 -0.041 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574