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 2qw7_1_D DATA FIRST_RESID 1 DATA SEQUENCE MQLAKVLGTV VSTSKTPNLT GVKLLLVQFL DTKGQPLERY EVAGDVVGAG DATA SEQUENCE LNEWVLVARG SAARKERGNG DRPLDAMVVG IIDTVNVASG SLYNKR 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 0.000 176.194 176.300 -0.177 0.000 1.140 1 M CA 0.000 55.235 55.300 -0.108 0.000 0.988 1 M CB 0.000 32.558 32.600 -0.069 0.000 1.302 2 Q N 1.627 121.261 119.800 -0.276 0.000 2.301 2 Q HA 0.695 5.035 4.340 -0.000 0.000 0.267 2 Q C -1.300 174.506 176.000 -0.325 0.000 1.035 2 Q CA -0.733 54.813 55.803 -0.428 0.000 0.856 2 Q CB 2.468 30.640 28.738 -0.944 0.000 1.337 2 Q HN 0.651 nan 8.270 nan 0.000 0.450 3 L N 1.143 122.185 121.223 -0.302 0.000 2.380 3 L HA 0.614 4.954 4.340 -0.000 0.000 0.273 3 L C 0.035 176.711 176.870 -0.323 0.000 1.138 3 L CA -0.274 54.403 54.840 -0.272 0.000 0.832 3 L CB 0.769 42.642 42.059 -0.309 0.000 1.124 3 L HN 0.627 nan 8.230 nan 0.000 0.454 4 A N 3.707 126.361 122.820 -0.277 0.000 2.606 4 A HA 0.675 4.995 4.320 -0.000 0.000 0.293 4 A C -1.314 176.118 177.584 -0.254 0.000 1.082 4 A CA -0.750 51.191 52.037 -0.161 0.000 0.685 4 A CB 1.878 20.942 19.000 0.107 0.000 1.284 4 A HN 0.624 nan 8.150 nan 0.000 0.408 5 K N 1.049 121.326 120.400 -0.205 0.000 2.292 5 K HA 0.613 4.933 4.320 -0.000 0.000 0.257 5 K C -1.192 175.391 176.600 -0.028 0.000 0.940 5 K CA -0.537 55.656 56.287 -0.156 0.000 0.811 5 K CB 1.741 34.113 32.500 -0.214 0.000 1.120 5 K HN 0.501 nan 8.250 nan 0.000 0.428 6 V N 6.246 126.173 119.914 0.022 0.000 2.470 6 V HA 0.005 4.125 4.120 -0.000 0.000 0.276 6 V C 0.876 176.982 176.094 0.019 0.000 1.040 6 V CA -0.126 62.193 62.300 0.030 0.000 1.008 6 V CB 0.906 32.758 31.823 0.048 0.000 0.990 6 V HN 0.805 nan 8.190 nan 0.000 0.477 7 L N 4.105 125.329 121.223 0.001 0.000 2.221 7 L HA 0.542 4.882 4.340 -0.000 0.000 0.202 7 L C 1.111 177.974 176.870 -0.013 0.000 1.074 7 L CA 1.820 56.651 54.840 -0.015 0.000 0.795 7 L CB -0.412 41.619 42.059 -0.047 0.000 0.960 7 L HN 0.892 nan 8.230 nan 0.000 0.458 8 G N -2.496 106.298 108.800 -0.010 0.000 2.428 8 G HA2 0.391 4.351 3.960 -0.000 0.000 0.305 8 G HA3 0.391 4.351 3.960 -0.000 0.000 0.305 8 G C -1.355 173.544 174.900 -0.003 0.000 1.260 8 G CA -0.266 44.829 45.100 -0.008 0.000 0.853 8 G HN -0.203 nan 8.290 nan 0.000 0.480 9 T N -0.262 114.290 114.554 -0.004 0.000 2.887 9 T HA 0.633 4.983 4.350 -0.000 0.000 0.288 9 T C -0.803 173.894 174.700 -0.004 0.000 1.021 9 T CA -0.331 61.770 62.100 0.001 0.000 1.000 9 T CB 1.937 70.808 68.868 0.005 0.000 1.034 9 T HN 0.552 nan 8.240 nan 0.000 0.467 10 V N 3.115 123.030 119.914 0.001 0.000 2.384 10 V HA 0.470 4.590 4.120 -0.000 0.000 0.287 10 V C -0.356 175.739 176.094 0.003 0.000 1.020 10 V CA -0.664 61.636 62.300 -0.000 0.000 0.850 10 V CB 1.664 33.490 31.823 0.006 0.000 0.987 10 V HN 0.689 nan 8.190 nan 0.000 0.436 11 V N 3.998 123.911 119.914 -0.000 0.000 2.398 11 V HA 0.614 4.734 4.120 -0.000 0.000 0.286 11 V C 0.088 176.183 176.094 0.001 0.000 1.026 11 V CA -0.150 62.151 62.300 0.001 0.000 0.868 11 V CB 1.796 33.619 31.823 0.000 0.000 0.982 11 V HN 0.836 nan 8.190 nan 0.000 0.443 12 S N 2.231 117.933 115.700 0.003 0.000 2.672 12 S HA 0.477 4.947 4.470 -0.000 0.000 0.291 12 S C 0.711 175.312 174.600 0.003 0.000 1.145 12 S CA 0.116 58.317 58.200 0.003 0.000 1.013 12 S CB 1.755 64.958 63.200 0.005 0.000 1.017 12 S HN 0.972 nan 8.310 nan 0.000 0.487 13 T N 0.580 115.135 114.554 0.002 0.000 3.042 13 T HA 0.239 4.589 4.350 -0.000 0.000 0.245 13 T C 0.859 175.560 174.700 0.002 0.000 1.029 13 T CA 0.093 62.195 62.100 0.002 0.000 1.120 13 T CB -0.075 68.794 68.868 0.001 0.000 0.917 13 T HN 0.429 nan 8.240 nan 0.000 0.467 14 S N 2.574 118.274 115.700 0.002 0.000 2.473 14 S HA 0.482 4.952 4.470 -0.000 0.000 0.312 14 S C -0.394 174.207 174.600 0.002 0.000 1.087 14 S CA -0.837 57.364 58.200 0.001 0.000 1.077 14 S CB -0.467 62.734 63.200 0.001 0.000 1.065 14 S HN 0.697 nan 8.310 nan 0.000 0.510 15 K N 1.433 121.834 120.400 0.002 0.000 2.571 15 K HA 0.384 4.704 4.320 -0.000 0.000 0.289 15 K C -0.797 175.805 176.600 0.003 0.000 1.028 15 K CA -0.965 55.324 56.287 0.003 0.000 0.895 15 K CB 0.612 33.114 32.500 0.004 0.000 1.534 15 K HN 0.157 nan 8.250 nan 0.000 0.421 16 T N 2.195 116.751 114.554 0.003 0.000 2.916 16 T HA 0.123 4.473 4.350 -0.000 0.000 0.303 16 T C -1.542 173.160 174.700 0.003 0.000 1.025 16 T CA -1.508 60.593 62.100 0.002 0.000 1.142 16 T CB 0.646 69.515 68.868 0.002 0.000 0.947 16 T HN 0.406 nan 8.240 nan 0.000 0.544 17 P HA -0.077 nan 4.420 nan 0.000 0.221 17 P C 0.541 177.843 177.300 0.003 0.000 1.145 17 P CA 1.159 64.260 63.100 0.003 0.000 0.795 17 P CB 0.016 31.717 31.700 0.002 0.000 0.775 18 N N -0.977 117.725 118.700 0.003 0.000 2.461 18 N HA -0.002 4.738 4.740 -0.000 0.000 0.188 18 N C 0.985 176.498 175.510 0.005 0.000 1.134 18 N CA -0.092 52.961 53.050 0.004 0.000 0.878 18 N CB -0.185 38.304 38.487 0.003 0.000 0.972 18 N HN 0.015 nan 8.380 nan 0.000 0.456 19 L N 0.290 121.516 121.223 0.005 0.000 2.728 19 L HA 0.222 4.562 4.340 -0.000 0.000 0.238 19 L C -0.079 176.795 176.870 0.006 0.000 1.143 19 L CA 0.433 55.276 54.840 0.006 0.000 0.937 19 L CB 0.009 42.072 42.059 0.006 0.000 1.225 19 L HN -0.129 nan 8.230 nan 0.000 0.507 20 T N -0.277 114.281 114.554 0.006 0.000 2.794 20 T HA 0.478 4.828 4.350 -0.000 0.000 0.296 20 T C 1.104 175.807 174.700 0.006 0.000 0.949 20 T CA 0.426 62.529 62.100 0.005 0.000 1.101 20 T CB 0.863 69.734 68.868 0.005 0.000 0.905 20 T HN 0.442 nan 8.240 nan 0.000 0.516 21 G N 2.201 111.005 108.800 0.007 0.000 2.175 21 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.244 21 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.244 21 G C 0.241 175.146 174.900 0.009 0.000 0.982 21 G CA -0.017 45.087 45.100 0.008 0.000 0.641 21 G HN 1.199 nan 8.290 nan 0.000 0.527 22 V N -0.361 119.559 119.914 0.009 0.000 2.407 22 V HA 0.830 4.950 4.120 -0.000 0.000 0.278 22 V C 0.310 176.411 176.094 0.013 0.000 1.037 22 V CA -0.839 61.468 62.300 0.011 0.000 0.900 22 V CB 1.531 33.361 31.823 0.012 0.000 0.983 22 V HN 0.422 nan 8.190 nan 0.000 0.459 23 K N 6.038 126.447 120.400 0.014 0.000 2.339 23 K HA 0.462 4.782 4.320 -0.000 0.000 0.286 23 K C -0.882 175.729 176.600 0.018 0.000 1.050 23 K CA 0.023 56.319 56.287 0.016 0.000 0.956 23 K CB 0.359 32.870 32.500 0.017 0.000 0.990 23 K HN 0.880 nan 8.250 nan 0.000 0.475 24 L N 6.305 127.538 121.223 0.017 0.000 2.287 24 L HA 0.448 4.788 4.340 -0.000 0.000 0.287 24 L C -0.562 176.320 176.870 0.021 0.000 1.022 24 L CA -0.747 54.105 54.840 0.020 0.000 0.814 24 L CB 0.849 42.919 42.059 0.017 0.000 1.217 24 L HN 0.481 nan 8.230 nan 0.000 0.420 25 L N 4.167 125.406 121.223 0.028 0.000 2.346 25 L HA 0.427 4.767 4.340 -0.000 0.000 0.276 25 L C -0.514 176.377 176.870 0.035 0.000 1.006 25 L CA -0.870 53.987 54.840 0.028 0.000 0.817 25 L CB 2.383 44.462 42.059 0.035 0.000 1.272 25 L HN 0.405 nan 8.230 nan 0.000 0.421 26 L N 5.677 126.912 121.223 0.021 0.000 2.342 26 L HA 0.323 4.663 4.340 -0.000 0.000 0.285 26 L C -0.295 176.587 176.870 0.020 0.000 1.095 26 L CA -0.079 54.771 54.840 0.017 0.000 0.843 26 L CB 0.852 42.887 42.059 -0.041 0.000 1.201 26 L HN 0.339 nan 8.230 nan 0.000 0.445 27 V N 3.125 123.070 119.914 0.052 0.000 2.357 27 V HA 0.501 4.621 4.120 -0.000 0.000 0.284 27 V C -0.166 175.958 176.094 0.050 0.000 1.018 27 V CA -0.736 61.599 62.300 0.058 0.000 0.841 27 V CB 1.076 32.962 31.823 0.106 0.000 0.991 27 V HN 0.865 nan 8.190 nan 0.000 0.437 28 Q N 4.330 124.142 119.800 0.020 0.000 2.288 28 Q HA 0.442 4.782 4.340 -0.000 0.000 0.254 28 Q C -0.858 175.208 176.000 0.111 0.000 0.932 28 Q CA -0.561 55.248 55.803 0.009 0.000 0.902 28 Q CB 1.027 29.747 28.738 -0.030 0.000 1.203 28 Q HN 0.814 nan 8.270 nan 0.000 0.415 29 F N 2.973 122.893 119.950 -0.051 0.000 2.459 29 F HA 0.130 4.657 4.527 -0.000 0.000 0.346 29 F C 0.000 175.702 175.800 -0.164 0.000 1.128 29 F CA -0.864 57.070 58.000 -0.110 0.000 1.268 29 F CB 0.627 39.582 39.000 -0.074 0.000 1.161 29 F HN 0.393 nan 8.300 nan 0.000 0.583 30 L N 2.022 123.199 121.223 -0.076 0.000 2.342 30 L HA 0.271 4.611 4.340 -0.000 0.000 0.271 30 L C -0.098 176.676 176.870 -0.160 0.000 1.008 30 L CA -0.595 54.114 54.840 -0.218 0.000 0.818 30 L CB 1.456 43.185 42.059 -0.550 0.000 1.296 30 L HN 0.544 nan 8.230 nan 0.000 0.427 31 D N -0.776 119.561 120.400 -0.106 0.000 2.469 31 D HA 0.078 4.718 4.640 -0.000 0.000 0.278 31 D C 0.840 177.107 176.300 -0.055 0.000 1.231 31 D CA -0.294 53.667 54.000 -0.064 0.000 1.075 31 D CB 0.155 40.942 40.800 -0.023 0.000 1.121 31 D HN 0.410 nan 8.370 nan 0.000 0.571 32 T N -1.799 112.744 114.554 -0.020 0.000 3.007 32 T HA -0.041 4.309 4.350 -0.000 0.000 0.270 32 T C 1.012 175.740 174.700 0.048 0.000 1.107 32 T CA 0.933 63.038 62.100 0.009 0.000 1.118 32 T CB -0.210 68.662 68.868 0.006 0.000 0.889 32 T HN 0.283 nan 8.240 nan 0.000 0.506 33 K N -0.039 120.390 120.400 0.048 0.000 2.498 33 K HA 0.367 4.687 4.320 -0.000 0.000 0.207 33 K C 1.077 177.751 176.600 0.124 0.000 1.033 33 K CA 0.173 56.508 56.287 0.080 0.000 1.138 33 K CB 0.549 33.083 32.500 0.057 0.000 0.860 33 K HN 0.207 nan 8.250 nan 0.000 0.490 34 G N 1.089 109.966 108.800 0.128 0.000 2.179 34 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.257 34 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.257 34 G C -0.217 174.715 174.900 0.054 0.000 1.010 34 G CA 0.056 45.262 45.100 0.175 0.000 0.736 34 G HN 0.203 nan 8.290 nan 0.000 0.513 35 Q N -0.111 119.691 119.800 0.005 0.000 2.230 35 Q HA 0.458 4.798 4.340 -0.000 0.000 0.253 35 Q C -2.445 173.527 176.000 -0.046 0.000 0.919 35 Q CA -2.181 53.621 55.803 -0.001 0.000 0.908 35 Q CB 1.477 30.226 28.738 0.018 0.000 1.245 35 Q HN 0.198 nan 8.270 nan 0.000 0.437 36 P HA 0.174 nan 4.420 nan 0.000 0.276 36 P C -0.438 176.857 177.300 -0.008 0.000 1.243 36 P CA 0.086 63.164 63.100 -0.037 0.000 0.768 36 P CB 0.523 32.208 31.700 -0.026 0.000 0.856 37 L N 1.962 123.192 121.223 0.013 0.000 2.416 37 L HA 0.339 4.679 4.340 -0.000 0.000 0.263 37 L C 1.920 178.810 176.870 0.033 0.000 1.065 37 L CA -0.506 54.356 54.840 0.037 0.000 0.798 37 L CB 0.678 42.787 42.059 0.085 0.000 1.267 37 L HN 0.387 nan 8.230 nan 0.000 0.467 38 E N 0.110 120.331 120.200 0.035 0.000 2.112 38 E HA -0.021 4.329 4.350 -0.000 0.000 0.190 38 E C 0.290 176.921 176.600 0.052 0.000 0.979 38 E CA 0.070 56.490 56.400 0.033 0.000 0.814 38 E CB 0.451 30.168 29.700 0.028 0.000 0.762 38 E HN 0.334 nan 8.360 nan 0.000 0.460 39 R N 0.673 121.185 120.500 0.021 0.000 2.638 39 R HA -0.014 4.326 4.340 -0.000 0.000 0.268 39 R C -0.167 175.924 176.300 -0.347 0.000 1.006 39 R CA 0.665 56.694 56.100 -0.119 0.000 1.088 39 R CB 0.020 30.356 30.300 0.059 0.000 0.950 39 R HN 0.198 nan 8.270 nan 0.000 0.419 40 Y N -2.158 117.686 120.300 -0.759 0.000 2.744 40 Y HA 0.611 5.161 4.550 0.000 0.000 0.330 40 Y C -1.060 174.338 175.900 -0.838 0.000 1.263 40 Y CA -1.192 56.390 58.100 -0.863 0.000 1.065 40 Y CB 1.666 39.895 38.460 -0.385 0.000 1.306 40 Y HN 0.311 nan 8.280 nan 0.000 0.459 41 E N 0.598 120.535 120.200 -0.438 0.000 2.352 41 E HA 0.394 4.744 4.350 -0.000 0.000 0.280 41 E C -1.785 174.849 176.600 0.056 0.000 0.930 41 E CA -0.814 55.426 56.400 -0.266 0.000 0.765 41 E CB 3.065 32.673 29.700 -0.153 0.000 1.219 41 E HN 0.595 nan 8.360 nan 0.000 0.434 42 V N 1.968 121.921 119.914 0.066 0.000 2.368 42 V HA 0.494 4.614 4.120 -0.000 0.000 0.266 42 V C 0.194 176.312 176.094 0.039 0.000 1.045 42 V CA -0.240 62.108 62.300 0.080 0.000 0.899 42 V CB 0.664 32.539 31.823 0.086 0.000 1.006 42 V HN 0.669 nan 8.190 nan 0.000 0.470 43 A N 4.283 127.131 122.820 0.047 0.000 2.337 43 A HA 0.869 5.189 4.320 -0.000 0.000 0.331 43 A C 0.494 178.100 177.584 0.036 0.000 1.137 43 A CA -0.176 51.887 52.037 0.044 0.000 0.807 43 A CB 1.296 20.334 19.000 0.062 0.000 1.250 43 A HN 0.900 nan 8.150 nan 0.000 0.468 44 G N 0.087 108.905 108.800 0.030 0.000 2.503 44 G HA2 0.453 4.413 3.960 -0.000 0.000 0.257 44 G HA3 0.453 4.413 3.960 -0.000 0.000 0.257 44 G C -0.923 173.994 174.900 0.029 0.000 1.214 44 G CA -0.024 45.091 45.100 0.026 0.000 0.839 44 G HN 0.669 nan 8.290 nan 0.000 0.559 45 D N 0.442 120.858 120.400 0.027 0.000 2.408 45 D HA 0.373 5.013 4.640 -0.000 0.000 0.243 45 D C 0.180 176.495 176.300 0.025 0.000 1.075 45 D CA -0.576 53.441 54.000 0.029 0.000 0.832 45 D CB 1.968 42.787 40.800 0.031 0.000 1.162 45 D HN 0.008 nan 8.370 nan 0.000 0.515 46 V N 3.526 123.455 119.914 0.025 0.000 3.380 46 V HA 0.093 4.213 4.120 -0.000 0.000 0.307 46 V C 1.129 177.237 176.094 0.023 0.000 1.434 46 V CA 0.132 62.445 62.300 0.021 0.000 1.075 46 V CB 1.008 32.842 31.823 0.019 0.000 0.954 46 V HN 0.544 nan 8.190 nan 0.000 0.444 47 V N -0.185 119.745 119.914 0.027 0.000 3.572 47 V HA 0.461 4.581 4.120 -0.000 0.000 0.260 47 V C 1.373 177.486 176.094 0.031 0.000 1.324 47 V CA 1.022 63.340 62.300 0.030 0.000 1.068 47 V CB 0.866 32.709 31.823 0.035 0.000 0.837 47 V HN 0.592 nan 8.190 nan 0.000 0.450 48 G N 1.325 110.144 108.800 0.031 0.000 2.325 48 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.248 48 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.248 48 G C 0.041 174.964 174.900 0.038 0.000 1.108 48 G CA 0.125 45.244 45.100 0.031 0.000 0.881 48 G HN 0.946 nan 8.290 nan 0.000 0.494 49 A N -0.521 122.325 122.820 0.043 0.000 2.322 49 A HA 0.948 5.268 4.320 -0.000 0.000 0.269 49 A C 1.000 178.614 177.584 0.049 0.000 1.094 49 A CA 0.682 52.751 52.037 0.053 0.000 0.807 49 A CB 1.208 20.244 19.000 0.060 0.000 1.047 49 A HN 1.925 nan 8.150 nan 0.000 0.487 50 G N -0.608 108.227 108.800 0.057 0.000 2.818 50 G HA2 0.531 4.491 3.960 -0.000 0.000 0.286 50 G HA3 0.531 4.491 3.960 -0.000 0.000 0.286 50 G C -0.748 174.187 174.900 0.059 0.000 1.364 50 G CA -0.902 44.228 45.100 0.051 0.000 0.938 50 G HN 0.889 nan 8.290 nan 0.000 0.490 51 L N 0.954 122.207 121.223 0.050 0.000 2.615 51 L HA 0.044 4.384 4.340 -0.000 0.000 0.284 51 L C 1.096 178.011 176.870 0.074 0.000 1.237 51 L CA 0.957 55.827 54.840 0.051 0.000 0.905 51 L CB -0.250 41.833 42.059 0.039 0.000 1.149 51 L HN 0.732 nan 8.230 nan 0.000 0.499 52 N N 1.064 119.814 118.700 0.084 0.000 2.900 52 N HA -0.222 4.518 4.740 -0.000 0.000 0.240 52 N C -0.160 175.471 175.510 0.203 0.000 0.953 52 N CA 1.446 54.573 53.050 0.128 0.000 0.950 52 N CB -0.918 37.640 38.487 0.118 0.000 1.102 52 N HN 0.795 nan 8.380 nan 0.000 0.593 53 E N -0.599 119.707 120.200 0.177 0.000 2.383 53 E HA 0.043 4.393 4.350 -0.000 0.000 0.264 53 E C -0.102 176.675 176.600 0.296 0.000 1.050 53 E CA -0.185 56.354 56.400 0.231 0.000 0.896 53 E CB 0.364 30.161 29.700 0.162 0.000 0.982 53 E HN 0.091 nan 8.360 nan 0.000 0.424 54 W N 2.364 123.639 121.300 -0.041 0.000 2.315 54 W HA 0.329 4.989 4.660 -0.000 0.000 0.316 54 W C -0.229 176.246 176.519 -0.074 0.000 1.211 54 W CA -0.398 56.843 57.345 -0.174 0.000 1.201 54 W CB 0.727 29.850 29.460 -0.562 0.000 1.184 54 W HN 0.206 nan 8.180 nan 0.000 0.544 55 V N 1.242 121.225 119.914 0.114 0.000 3.159 55 V HA 0.624 4.744 4.120 -0.000 0.000 0.308 55 V C -1.194 174.915 176.094 0.026 0.000 1.190 55 V CA -1.626 60.721 62.300 0.079 0.000 1.037 55 V CB 1.885 33.746 31.823 0.064 0.000 1.060 55 V HN 0.332 nan 8.190 nan 0.000 0.437 56 L N 2.143 123.384 121.223 0.030 0.000 2.272 56 L HA 0.638 4.978 4.340 -0.000 0.000 0.289 56 L C -0.753 176.114 176.870 -0.005 0.000 1.032 56 L CA -0.685 54.154 54.840 -0.002 0.000 0.810 56 L CB 1.725 43.792 42.059 0.013 0.000 1.205 56 L HN 0.582 nan 8.230 nan 0.000 0.422 57 V N 3.470 123.361 119.914 -0.039 0.000 2.357 57 V HA 0.468 4.588 4.120 -0.000 0.000 0.284 57 V C 0.395 176.470 176.094 -0.032 0.000 1.018 57 V CA -0.622 61.674 62.300 -0.006 0.000 0.841 57 V CB 1.542 33.402 31.823 0.063 0.000 0.991 57 V HN 0.822 nan 8.190 nan 0.000 0.437 58 A N 6.225 129.044 122.820 -0.001 0.000 2.309 58 A HA 0.730 5.050 4.320 -0.000 0.000 0.290 58 A C 0.168 177.760 177.584 0.013 0.000 1.206 58 A CA -0.380 51.654 52.037 -0.004 0.000 0.850 58 A CB 0.248 19.250 19.000 0.003 0.000 1.118 58 A HN 0.862 nan 8.150 nan 0.000 0.523 59 R N 1.495 121.999 120.500 0.007 0.000 2.720 59 R HA 0.711 5.051 4.340 -0.000 0.000 0.272 59 R C 0.965 177.271 176.300 0.009 0.000 0.991 59 R CA 0.665 56.778 56.100 0.022 0.000 1.010 59 R CB 1.453 31.774 30.300 0.036 0.000 1.141 59 R HN 1.530 nan 8.270 nan 0.000 0.494 60 G N 0.251 109.057 108.800 0.010 0.000 2.562 60 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.250 60 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.250 60 G C 0.622 175.524 174.900 0.003 0.000 1.269 60 G CA 0.149 45.251 45.100 0.003 0.000 0.919 60 G HN 0.742 nan 8.290 nan 0.000 0.574 61 S N 0.140 115.840 115.700 0.001 0.000 2.547 61 S HA 0.291 4.761 4.470 -0.000 0.000 0.235 61 S C 2.425 177.026 174.600 0.002 0.000 0.980 61 S CA 1.532 59.733 58.200 0.001 0.000 0.941 61 S CB -0.209 62.991 63.200 -0.000 0.000 0.763 61 S HN 2.107 nan 8.310 nan 0.000 0.532 62 A N 1.635 124.456 122.820 0.001 0.000 1.969 62 A HA 0.416 4.736 4.320 -0.000 0.000 0.218 62 A C 2.396 179.983 177.584 0.004 0.000 1.169 62 A CA 1.167 53.205 52.037 0.001 0.000 0.635 62 A CB -1.209 17.790 19.000 -0.002 0.000 0.810 62 A HN 0.892 nan 8.150 nan 0.000 0.445 63 A N 0.240 123.064 122.820 0.007 0.000 2.216 63 A HA -0.039 4.281 4.320 -0.000 0.000 0.214 63 A C 1.852 179.442 177.584 0.009 0.000 1.160 63 A CA 1.194 53.238 52.037 0.011 0.000 0.725 63 A CB -0.412 18.596 19.000 0.014 0.000 0.784 63 A HN 0.692 nan 8.150 nan 0.000 0.472 64 R N -1.608 118.896 120.500 0.007 0.000 2.586 64 R HA 0.349 4.689 4.340 -0.000 0.000 0.336 64 R C 0.005 176.308 176.300 0.005 0.000 1.060 64 R CA -0.157 55.947 56.100 0.006 0.000 1.079 64 R CB -0.167 30.135 30.300 0.005 0.000 1.317 64 R HN 0.017 nan 8.270 nan 0.000 0.568 65 K N 1.040 121.443 120.400 0.006 0.000 2.577 65 K HA 0.201 4.521 4.320 -0.000 0.000 0.210 65 K C -0.439 176.165 176.600 0.006 0.000 1.048 65 K CA 0.013 56.303 56.287 0.005 0.000 1.188 65 K CB 0.380 32.883 32.500 0.004 0.000 0.910 65 K HN 0.191 nan 8.250 nan 0.000 0.483 66 E N 0.108 120.312 120.200 0.007 0.000 2.232 66 E HA 0.191 4.541 4.350 -0.000 0.000 0.264 66 E C 0.659 177.263 176.600 0.007 0.000 0.973 66 E CA -0.394 56.010 56.400 0.008 0.000 0.849 66 E CB 1.272 30.978 29.700 0.010 0.000 1.198 66 E HN 0.019 nan 8.360 nan 0.000 0.407 67 R N 1.397 121.901 120.500 0.007 0.000 2.234 67 R HA -0.234 4.106 4.340 -0.000 0.000 0.241 67 R C 1.226 177.530 176.300 0.006 0.000 1.115 67 R CA 2.459 58.563 56.100 0.006 0.000 0.913 67 R CB -0.629 29.675 30.300 0.007 0.000 0.911 67 R HN 0.531 nan 8.270 nan 0.000 0.430 68 G N -1.210 107.594 108.800 0.007 0.000 3.707 68 G HA2 0.051 4.011 3.960 -0.000 0.000 0.286 68 G HA3 0.051 4.011 3.960 -0.000 0.000 0.286 68 G C -0.218 174.685 174.900 0.006 0.000 1.112 68 G CA -0.390 44.714 45.100 0.006 0.000 0.861 68 G HN 0.326 nan 8.290 nan 0.000 0.534 69 N N 0.284 118.988 118.700 0.006 0.000 2.203 69 N HA 0.067 4.807 4.740 -0.000 0.000 0.207 69 N C 2.078 177.591 175.510 0.006 0.000 1.130 69 N CA 0.409 53.463 53.050 0.007 0.000 0.861 69 N CB 0.840 39.332 38.487 0.008 0.000 1.005 69 N HN 0.248 nan 8.380 nan 0.000 0.507 70 G N 0.478 109.281 108.800 0.005 0.000 2.471 70 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.219 70 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.219 70 G C 0.674 175.575 174.900 0.003 0.000 1.125 70 G CA 0.619 45.721 45.100 0.004 0.000 0.775 70 G HN 0.223 nan 8.290 nan 0.000 0.548 71 D N -0.222 120.180 120.400 0.003 0.000 2.462 71 D HA 0.124 4.764 4.640 -0.000 0.000 0.221 71 D C 0.599 176.901 176.300 0.003 0.000 1.173 71 D CA -0.146 53.856 54.000 0.003 0.000 0.831 71 D CB 0.681 41.482 40.800 0.003 0.000 1.001 71 D HN 0.264 nan 8.370 nan 0.000 0.499 72 R N 1.896 122.398 120.500 0.004 0.000 2.428 72 R HA 0.294 4.634 4.340 -0.000 0.000 0.294 72 R C -2.151 174.151 176.300 0.004 0.000 1.000 72 R CA -1.529 54.574 56.100 0.004 0.000 0.960 72 R CB 1.012 31.315 30.300 0.006 0.000 1.076 72 R HN -0.155 nan 8.270 nan 0.000 0.475 73 P HA 0.050 nan 4.420 nan 0.000 0.232 73 P C -0.675 176.626 177.300 0.002 0.000 1.738 73 P CA 0.339 63.440 63.100 0.002 0.000 0.948 73 P CB 0.054 31.755 31.700 0.001 0.000 1.943 74 L N 0.949 122.175 121.223 0.004 0.000 2.275 74 L HA 0.248 4.588 4.340 -0.000 0.000 0.288 74 L C 1.120 177.993 176.870 0.005 0.000 1.046 74 L CA -0.363 54.481 54.840 0.006 0.000 0.805 74 L CB 1.255 43.320 42.059 0.010 0.000 1.193 74 L HN -0.115 nan 8.230 nan 0.000 0.426 75 D N 2.033 122.435 120.400 0.003 0.000 2.249 75 D HA 0.147 4.787 4.640 -0.000 0.000 0.205 75 D C 0.421 176.730 176.300 0.014 0.000 0.962 75 D CA 0.688 54.689 54.000 0.002 0.000 0.860 75 D CB 0.599 41.393 40.800 -0.010 0.000 0.955 75 D HN 0.582 nan 8.370 nan 0.000 0.505 76 A N 0.030 122.862 122.820 0.021 0.000 2.459 76 A HA 0.681 5.001 4.320 -0.000 0.000 0.296 76 A C -1.385 176.221 177.584 0.038 0.000 1.039 76 A CA -0.578 51.483 52.037 0.041 0.000 0.698 76 A CB 1.565 20.596 19.000 0.051 0.000 1.261 76 A HN 0.015 nan 8.150 nan 0.000 0.405 77 M N 2.680 122.304 119.600 0.039 0.000 2.327 77 M HA 0.532 5.012 4.480 -0.000 0.000 0.298 77 M C -1.498 174.825 176.300 0.038 0.000 1.065 77 M CA -0.646 54.674 55.300 0.033 0.000 0.916 77 M CB 1.981 34.595 32.600 0.023 0.000 1.630 77 M HN 0.391 nan 8.290 nan 0.000 0.442 78 V N 6.242 126.180 119.914 0.040 0.000 2.372 78 V HA 0.205 4.325 4.120 -0.000 0.000 0.261 78 V C 0.776 176.890 176.094 0.034 0.000 1.055 78 V CA -0.033 62.292 62.300 0.042 0.000 0.930 78 V CB 0.349 32.200 31.823 0.047 0.000 1.031 78 V HN 0.814 nan 8.190 nan 0.000 0.479 79 V N 1.976 121.907 119.914 0.028 0.000 3.621 79 V HA 0.748 4.868 4.120 -0.000 0.000 0.285 79 V C 0.708 176.818 176.094 0.028 0.000 1.346 79 V CA 0.606 62.921 62.300 0.024 0.000 1.104 79 V CB -0.036 31.797 31.823 0.016 0.000 0.913 79 V HN 0.868 nan 8.190 nan 0.000 0.432 80 G N -0.179 108.643 108.800 0.036 0.000 2.519 80 G HA2 0.582 4.542 3.960 -0.000 0.000 0.292 80 G HA3 0.582 4.542 3.960 -0.000 0.000 0.292 80 G C -1.665 173.273 174.900 0.064 0.000 1.507 80 G CA -0.819 44.309 45.100 0.046 0.000 0.806 80 G HN 0.149 nan 8.290 nan 0.000 0.523 81 I N 0.826 121.441 120.570 0.075 0.000 2.392 81 I HA 0.405 4.575 4.170 -0.000 0.000 0.295 81 I C 0.091 176.286 176.117 0.130 0.000 0.985 81 I CA -0.733 60.630 61.300 0.105 0.000 1.221 81 I CB 1.780 39.839 38.000 0.098 0.000 1.366 81 I HN 0.260 nan 8.210 nan 0.000 0.467 82 I N 5.784 126.468 120.570 0.190 0.000 2.371 82 I HA 0.096 4.266 4.170 -0.000 0.000 0.290 82 I C 0.475 176.773 176.117 0.301 0.000 1.028 82 I CA 0.012 61.454 61.300 0.236 0.000 1.345 82 I CB 0.858 39.025 38.000 0.278 0.000 1.407 82 I HN 0.616 nan 8.210 nan 0.000 0.501 83 D N 2.751 123.258 120.400 0.179 0.000 2.202 83 D HA 0.018 4.658 4.640 -0.000 0.000 0.214 83 D C 0.800 177.097 176.300 -0.005 0.000 0.967 83 D CA 1.189 55.228 54.000 0.064 0.000 0.871 83 D CB 0.262 41.071 40.800 0.014 0.000 1.020 83 D HN 0.638 nan 8.370 nan 0.000 0.474 84 T N -2.022 112.575 114.554 0.070 0.000 2.900 84 T HA 0.623 4.973 4.350 -0.000 0.000 0.303 84 T C -1.005 173.777 174.700 0.136 0.000 1.142 84 T CA -0.869 61.255 62.100 0.041 0.000 1.007 84 T CB 2.239 71.085 68.868 -0.037 0.000 1.156 84 T HN -0.200 nan 8.240 nan 0.000 0.490 85 V N 3.337 123.340 119.914 0.147 0.000 2.443 85 V HA 0.504 4.624 4.120 -0.000 0.000 0.293 85 V C -0.771 175.375 176.094 0.087 0.000 1.021 85 V CA -0.963 61.422 62.300 0.142 0.000 0.848 85 V CB 1.486 33.443 31.823 0.224 0.000 0.998 85 V HN 0.926 nan 8.190 nan 0.000 0.424 86 N N 3.895 122.631 118.700 0.060 0.000 2.424 86 N HA 0.635 5.375 4.740 -0.000 0.000 0.271 86 N C -0.515 175.018 175.510 0.038 0.000 0.985 86 N CA -0.189 52.883 53.050 0.036 0.000 0.921 86 N CB 2.751 41.251 38.487 0.021 0.000 1.149 86 N HN 0.369 nan 8.380 nan 0.000 0.492 87 V N 0.745 120.681 119.914 0.035 0.000 3.302 87 V HA 0.439 4.559 4.120 -0.000 0.000 0.304 87 V C 1.428 177.535 176.094 0.022 0.000 1.209 87 V CA -0.542 61.777 62.300 0.032 0.000 1.032 87 V CB 1.336 33.183 31.823 0.041 0.000 1.219 87 V HN 0.699 nan 8.190 nan 0.000 0.469 88 A N -0.157 122.674 122.820 0.019 0.000 1.969 88 A HA -0.084 4.236 4.320 -0.000 0.000 0.218 88 A C 2.178 179.770 177.584 0.013 0.000 1.169 88 A CA 2.049 54.094 52.037 0.014 0.000 0.635 88 A CB -0.587 18.421 19.000 0.013 0.000 0.810 88 A HN 0.699 nan 8.150 nan 0.000 0.445 89 S N -1.357 114.353 115.700 0.016 0.000 2.453 89 S HA 0.362 4.832 4.470 -0.000 0.000 0.231 89 S C 1.111 175.718 174.600 0.011 0.000 1.005 89 S CA 0.942 59.151 58.200 0.014 0.000 0.949 89 S CB -0.091 63.120 63.200 0.018 0.000 0.774 89 S HN 1.356 nan 8.310 nan 0.000 0.510 90 G N 0.557 109.364 108.800 0.012 0.000 2.247 90 G HA2 0.038 3.998 3.960 -0.000 0.000 0.229 90 G HA3 0.038 3.998 3.960 -0.000 0.000 0.229 90 G C -0.674 174.232 174.900 0.008 0.000 1.345 90 G CA -0.273 44.831 45.100 0.006 0.000 1.100 90 G HN 0.224 nan 8.290 nan 0.000 0.473 91 S N 0.425 116.123 115.700 -0.004 0.000 2.488 91 S HA 0.381 4.851 4.470 -0.000 0.000 0.278 91 S C 1.351 175.955 174.600 0.007 0.000 1.259 91 S CA -0.049 58.145 58.200 -0.009 0.000 1.061 91 S CB 0.570 63.742 63.200 -0.046 0.000 0.910 91 S HN 0.946 nan 8.310 nan 0.000 0.491 92 L N 5.412 126.658 121.223 0.040 0.000 2.249 92 L HA 0.343 4.683 4.340 -0.000 0.000 0.207 92 L C -0.263 176.650 176.870 0.071 0.000 1.090 92 L CA 1.116 56.005 54.840 0.080 0.000 0.802 92 L CB -0.222 41.918 42.059 0.135 0.000 0.947 92 L HN 0.884 nan 8.230 nan 0.000 0.453 93 Y N 0.575 120.767 120.300 -0.180 0.000 2.482 93 Y HA 0.398 4.948 4.550 -0.000 0.000 0.334 93 Y C -1.182 174.542 175.900 -0.294 0.000 1.091 93 Y CA -1.129 56.733 58.100 -0.396 0.000 1.027 93 Y CB 0.948 38.839 38.460 -0.948 0.000 1.306 93 Y HN -0.033 nan 8.280 nan 0.000 0.446 94 N N 5.326 123.500 118.700 -0.877 0.000 2.371 94 N HA 0.169 4.909 4.740 -0.000 0.000 0.291 94 N C -0.026 174.830 175.510 -1.090 0.000 1.053 94 N CA -0.438 52.142 53.050 -0.783 0.000 0.870 94 N CB 2.052 40.315 38.487 -0.373 0.000 1.503 94 N HN 0.980 nan 8.380 nan 0.000 0.485 95 K N 2.156 121.952 120.400 -1.006 0.000 2.362 95 K HA 0.005 4.325 4.320 -0.000 0.000 0.200 95 K C 0.325 176.725 176.600 -0.334 0.000 1.046 95 K CA 0.610 56.502 56.287 -0.658 0.000 0.952 95 K CB 0.441 32.790 32.500 -0.252 0.000 0.753 95 K HN 0.410 nan 8.250 nan 0.000 0.466 96 R N 0.000 120.329 120.500 -0.284 0.000 2.786 96 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 96 R CA 0.000 55.996 56.100 -0.173 0.000 0.921 96 R CB 0.000 30.221 30.300 -0.132 0.000 0.687 96 R HN 0.000 nan 8.270 nan 0.000 0.535