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 1mzm_1_A DATA FIRST_RESID 1 DATA SEQUENCE AIScGQVASA IAPcISYARG QGSGPSAGcc SGVRSLNNAA RTTADRRAAc DATA SEQUENCE NcLKNAAAGV SGLNAGNAAS IPSKcGVSIP YTISTSTDcS RVN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.590 177.584 0.010 0.000 1.274 1 A CA 0.000 52.042 52.037 0.008 0.000 0.836 1 A CB 0.000 19.004 19.000 0.006 0.000 0.831 2 I N 2.032 122.609 120.570 0.011 0.000 2.498 2 I HA 0.618 4.787 4.170 -0.000 0.000 0.290 2 I C 0.411 176.535 176.117 0.012 0.000 1.032 2 I CA -0.215 61.093 61.300 0.013 0.000 1.073 2 I CB 1.834 39.845 38.000 0.018 0.000 1.251 2 I HN 0.920 nan 8.210 nan 0.000 0.426 3 S N 3.336 119.042 115.700 0.011 0.000 2.600 3 S HA 0.366 4.835 4.470 -0.000 0.000 0.300 3 S C 0.746 175.353 174.600 0.012 0.000 1.087 3 S CA -0.638 57.568 58.200 0.010 0.000 0.965 3 S CB 1.695 64.900 63.200 0.008 0.000 1.089 3 S HN 0.668 nan 8.310 nan 0.000 0.496 4 c N 1.153 119.760 118.600 0.011 0.000 2.432 4 c HA 0.146 4.716 4.570 -0.000 0.000 0.280 4 c C 2.772 176.869 174.090 0.012 0.000 1.353 4 c CA 0.898 57.235 56.329 0.013 0.000 1.766 4 c CB -1.795 40.722 42.510 0.012 0.000 1.924 4 c HN 1.046 nan 8.230 nan 0.000 0.509 5 G N -0.208 108.598 108.800 0.010 0.000 2.408 5 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.217 5 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.217 5 G C 1.584 176.489 174.900 0.009 0.000 1.150 5 G CA 0.861 45.966 45.100 0.009 0.000 0.776 5 G HN 0.668 nan 8.290 nan 0.000 0.542 6 Q N 0.032 119.838 119.800 0.010 0.000 2.046 6 Q HA -0.076 4.264 4.340 -0.000 0.000 0.200 6 Q C 2.618 178.625 176.000 0.012 0.000 0.975 6 Q CA 1.603 57.412 55.803 0.010 0.000 0.836 6 Q CB -0.185 28.559 28.738 0.010 0.000 0.896 6 Q HN 0.286 nan 8.270 nan 0.000 0.428 7 V N 1.343 121.265 119.914 0.014 0.000 2.295 7 V HA -0.285 3.834 4.120 -0.000 0.000 0.246 7 V C 2.479 178.583 176.094 0.016 0.000 1.049 7 V CA 1.874 64.184 62.300 0.017 0.000 1.024 7 V CB -1.191 30.644 31.823 0.022 0.000 0.648 7 V HN 0.557 nan 8.190 nan 0.000 0.447 8 A N -0.211 122.618 122.820 0.015 0.000 1.908 8 A HA -0.231 4.088 4.320 -0.000 0.000 0.218 8 A C 2.468 180.060 177.584 0.013 0.000 1.181 8 A CA 2.417 54.462 52.037 0.014 0.000 0.627 8 A CB -0.738 18.270 19.000 0.012 0.000 0.818 8 A HN 0.537 nan 8.150 nan 0.000 0.445 9 S N -0.119 115.588 115.700 0.011 0.000 2.383 9 S HA 0.005 4.475 4.470 -0.000 0.000 0.227 9 S C 2.248 176.853 174.600 0.010 0.000 1.026 9 S CA 1.112 59.318 58.200 0.010 0.000 0.981 9 S CB -0.416 62.788 63.200 0.008 0.000 0.818 9 S HN 0.803 nan 8.310 nan 0.000 0.472 10 A N 1.762 124.588 122.820 0.010 0.000 1.929 10 A HA 0.065 4.385 4.320 -0.000 0.000 0.216 10 A C 2.044 179.635 177.584 0.011 0.000 1.176 10 A CA 1.213 53.255 52.037 0.009 0.000 0.628 10 A CB -0.630 18.375 19.000 0.009 0.000 0.816 10 A HN 0.668 nan 8.150 nan 0.000 0.444 11 I N -4.183 116.396 120.570 0.014 0.000 3.883 11 I HA 0.411 4.581 4.170 -0.000 0.000 0.326 11 I C 1.924 178.054 176.117 0.021 0.000 1.283 11 I CA 0.663 61.974 61.300 0.018 0.000 1.161 11 I CB -0.055 37.958 38.000 0.021 0.000 1.012 11 I HN 0.106 nan 8.210 nan 0.000 0.421 12 A N 3.262 126.093 122.820 0.018 0.000 1.927 12 A HA -0.100 4.220 4.320 -0.000 0.000 0.220 12 A C 0.328 177.926 177.584 0.023 0.000 1.185 12 A CA 2.018 54.066 52.037 0.018 0.000 0.639 12 A CB -2.121 16.887 19.000 0.014 0.000 0.820 12 A HN 0.508 nan 8.150 nan 0.000 0.451 13 P HA -0.035 nan 4.420 nan 0.000 0.234 13 P C 0.951 178.274 177.300 0.039 0.000 1.167 13 P CA 0.866 63.979 63.100 0.023 0.000 0.763 13 P CB -0.436 31.271 31.700 0.012 0.000 0.835 14 c N -0.737 117.891 118.600 0.046 0.000 2.533 14 c HA 0.074 4.644 4.570 -0.000 0.000 0.272 14 c C 2.696 176.842 174.090 0.093 0.000 1.371 14 c CA -0.170 56.207 56.329 0.080 0.000 1.758 14 c CB -1.309 41.244 42.510 0.072 0.000 1.972 14 c HN 0.150 nan 8.230 nan 0.000 0.522 15 I N 2.946 123.550 120.570 0.057 0.000 2.194 15 I HA -0.187 3.983 4.170 -0.000 0.000 0.246 15 I C 2.711 178.854 176.117 0.044 0.000 1.093 15 I CA 2.291 63.616 61.300 0.040 0.000 1.355 15 I CB -1.755 36.260 38.000 0.025 0.000 1.046 15 I HN 0.443 nan 8.210 nan 0.000 0.413 16 S N 0.848 116.583 115.700 0.059 0.000 2.359 16 S HA -0.296 4.174 4.470 -0.000 0.000 0.224 16 S C 2.188 176.842 174.600 0.090 0.000 1.035 16 S CA 1.350 59.587 58.200 0.062 0.000 1.018 16 S CB -1.321 61.918 63.200 0.065 0.000 0.876 16 S HN 0.471 nan 8.310 nan 0.000 0.448 17 Y N 2.862 123.161 120.300 -0.002 0.000 2.242 17 Y HA 0.164 4.714 4.550 -0.000 0.000 0.291 17 Y C 2.636 178.534 175.900 -0.002 0.000 1.137 17 Y CA 0.497 58.596 58.100 -0.003 0.000 1.181 17 Y CB -1.041 37.416 38.460 -0.004 0.000 0.989 17 Y HN 0.336 nan 8.280 nan 0.000 0.527 18 A N 0.294 123.063 122.820 -0.084 0.000 2.070 18 A HA -0.148 4.172 4.320 -0.000 0.000 0.220 18 A C 2.228 179.728 177.584 -0.140 0.000 1.159 18 A CA 1.430 53.380 52.037 -0.145 0.000 0.656 18 A CB -0.498 18.480 19.000 -0.037 0.000 0.800 18 A HN 0.496 nan 8.150 nan 0.000 0.453 19 R N -1.688 118.757 120.500 -0.092 0.000 2.297 19 R HA 0.168 4.508 4.340 -0.000 0.000 0.197 19 R C 1.116 177.363 176.300 -0.088 0.000 0.943 19 R CA 0.597 56.656 56.100 -0.069 0.000 1.038 19 R CB 0.043 30.326 30.300 -0.029 0.000 0.957 19 R HN 0.686 nan 8.270 nan 0.000 0.484 20 G N 1.065 109.776 108.800 -0.148 0.000 2.148 20 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.203 20 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.203 20 G C -0.264 174.611 174.900 -0.042 0.000 0.993 20 G CA -0.492 44.527 45.100 -0.135 0.000 0.661 20 G HN 0.306 nan 8.290 nan 0.000 0.518 21 Q N -0.088 119.719 119.800 0.011 0.000 2.257 21 Q HA 0.572 4.911 4.340 -0.000 0.000 0.255 21 Q C 0.619 176.723 176.000 0.173 0.000 0.920 21 Q CA 0.226 56.072 55.803 0.072 0.000 0.927 21 Q CB 1.899 30.671 28.738 0.057 0.000 1.229 21 Q HN 1.633 nan 8.270 nan 0.000 0.433 22 G N 0.732 109.618 108.800 0.143 0.000 2.662 22 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.686 22 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.686 22 G C 0.244 175.268 174.900 0.206 0.000 1.271 22 G CA -0.226 44.967 45.100 0.154 0.000 0.816 22 G HN 0.697 nan 8.290 nan 0.000 0.608 23 S N -0.536 115.219 115.700 0.091 0.000 2.548 23 S HA 0.581 5.051 4.470 -0.000 0.000 0.215 23 S C 1.233 175.825 174.600 -0.013 0.000 0.976 23 S CA 1.135 59.382 58.200 0.079 0.000 0.908 23 S CB 0.667 63.881 63.200 0.023 0.000 0.781 23 S HN 2.473 nan 8.310 nan 0.000 0.519 24 G N 1.333 109.943 108.800 -0.318 0.000 2.451 24 G HA2 0.499 4.459 3.960 -0.000 0.000 0.292 24 G HA3 0.499 4.459 3.960 -0.000 0.000 0.292 24 G C -3.554 170.675 174.900 -1.117 0.000 1.427 24 G CA -1.069 43.531 45.100 -0.833 0.000 0.792 24 G HN 0.021 nan 8.290 nan 0.000 0.498 25 P HA 0.275 nan 4.420 nan 0.000 0.271 25 P C 0.598 177.739 177.300 -0.265 0.000 1.216 25 P CA 0.109 62.893 63.100 -0.525 0.000 0.776 25 P CB 1.340 32.874 31.700 -0.277 0.000 0.881 26 S N 1.858 117.471 115.700 -0.146 0.000 2.608 26 S HA 0.310 4.780 4.470 -0.000 0.000 0.261 26 S C 1.633 176.193 174.600 -0.067 0.000 1.314 26 S CA -0.010 58.137 58.200 -0.088 0.000 0.992 26 S CB 0.327 63.500 63.200 -0.045 0.000 0.935 26 S HN 0.525 nan 8.310 nan 0.000 0.564 27 A N 1.489 124.279 122.820 -0.050 0.000 1.908 27 A HA 0.092 4.412 4.320 -0.000 0.000 0.218 27 A C 2.215 179.782 177.584 -0.028 0.000 1.181 27 A CA 1.829 53.844 52.037 -0.038 0.000 0.627 27 A CB -1.868 17.114 19.000 -0.030 0.000 0.818 27 A HN 1.169 nan 8.150 nan 0.000 0.445 28 G N -1.152 107.635 108.800 -0.022 0.000 2.422 28 G HA2 -0.288 3.671 3.960 -0.000 0.000 0.218 28 G HA3 -0.288 3.671 3.960 -0.000 0.000 0.218 28 G C 1.786 176.680 174.900 -0.010 0.000 1.146 28 G CA 1.299 46.391 45.100 -0.013 0.000 0.769 28 G HN 0.663 nan 8.290 nan 0.000 0.547 29 c N 0.111 118.703 118.600 -0.013 0.000 2.432 29 c HA -0.069 4.501 4.570 -0.000 0.000 0.277 29 c C 3.056 177.139 174.090 -0.012 0.000 1.249 29 c CA 1.391 57.717 56.329 -0.006 0.000 1.725 29 c CB -1.296 41.211 42.510 -0.005 0.000 2.028 29 c HN 0.510 nan 8.230 nan 0.000 0.477 30 c N 0.220 118.804 118.600 -0.026 0.000 2.435 30 c HA -0.047 4.522 4.570 -0.000 0.000 0.279 30 c C 3.198 177.277 174.090 -0.017 0.000 1.321 30 c CA 1.643 57.956 56.329 -0.025 0.000 1.752 30 c CB -1.716 40.772 42.510 -0.037 0.000 1.959 30 c HN 0.808 nan 8.230 nan 0.000 0.500 31 S N 0.670 116.361 115.700 -0.015 0.000 2.368 31 S HA -0.060 4.409 4.470 -0.000 0.000 0.225 31 S C 2.003 176.599 174.600 -0.006 0.000 1.030 31 S CA 1.852 60.045 58.200 -0.011 0.000 0.999 31 S CB -0.471 62.723 63.200 -0.010 0.000 0.844 31 S HN 0.656 nan 8.310 nan 0.000 0.459 32 G N 0.633 109.430 108.800 -0.004 0.000 2.408 32 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.217 32 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.217 32 G C 1.481 176.382 174.900 0.000 0.000 1.150 32 G CA 0.967 46.067 45.100 0.000 0.000 0.776 32 G HN 0.450 nan 8.290 nan 0.000 0.542 33 V N 1.939 121.851 119.914 -0.002 0.000 2.295 33 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 33 V C 3.019 179.108 176.094 -0.007 0.000 1.049 33 V CA 2.411 64.708 62.300 -0.005 0.000 1.024 33 V CB -0.477 31.340 31.823 -0.008 0.000 0.648 33 V HN 0.583 nan 8.190 nan 0.000 0.447 34 R N 0.099 120.594 120.500 -0.009 0.000 2.148 34 R HA -0.069 4.271 4.340 -0.000 0.000 0.223 34 R C 2.419 178.716 176.300 -0.004 0.000 1.088 34 R CA 1.404 57.499 56.100 -0.008 0.000 0.985 34 R CB -0.780 29.514 30.300 -0.010 0.000 0.880 34 R HN 0.431 nan 8.270 nan 0.000 0.451 35 S N 1.171 116.870 115.700 -0.002 0.000 2.356 35 S HA -0.118 4.352 4.470 -0.000 0.000 0.223 35 S C 1.880 176.482 174.600 0.003 0.000 1.032 35 S CA 0.913 59.114 58.200 0.000 0.000 1.005 35 S CB -0.175 63.026 63.200 0.001 0.000 0.867 35 S HN 0.323 nan 8.310 nan 0.000 0.449 36 L N 2.989 124.214 121.223 0.004 0.000 2.046 36 L HA -0.012 4.328 4.340 -0.000 0.000 0.208 36 L C 2.204 179.079 176.870 0.009 0.000 1.077 36 L CA 2.022 56.867 54.840 0.008 0.000 0.747 36 L CB -1.356 40.709 42.059 0.010 0.000 0.896 36 L HN 0.489 nan 8.230 nan 0.000 0.432 37 N N -0.741 117.961 118.700 0.003 0.000 2.166 37 N HA -0.211 4.529 4.740 -0.000 0.000 0.186 37 N C 1.348 176.861 175.510 0.006 0.000 1.019 37 N CA 1.270 54.322 53.050 0.003 0.000 0.856 37 N CB 0.035 38.519 38.487 -0.006 0.000 0.993 37 N HN 0.469 nan 8.380 nan 0.000 0.426 38 N N 0.814 119.517 118.700 0.004 0.000 2.270 38 N HA -0.051 4.689 4.740 -0.000 0.000 0.181 38 N C 1.563 177.078 175.510 0.007 0.000 1.016 38 N CA 0.786 53.839 53.050 0.005 0.000 0.870 38 N CB -0.277 38.211 38.487 0.002 0.000 0.979 38 N HN 0.285 nan 8.380 nan 0.000 0.431 39 A N 0.814 123.639 122.820 0.008 0.000 1.968 39 A HA 0.231 4.551 4.320 -0.000 0.000 0.217 39 A C 1.262 178.854 177.584 0.013 0.000 1.169 39 A CA 0.797 52.840 52.037 0.010 0.000 0.638 39 A CB -0.299 18.707 19.000 0.010 0.000 0.812 39 A HN 0.234 nan 8.150 nan 0.000 0.446 40 A N 0.138 122.968 122.820 0.017 0.000 2.671 40 A HA 0.502 4.821 4.320 -0.000 0.000 0.306 40 A C 0.826 178.422 177.584 0.021 0.000 1.473 40 A CA -0.456 51.595 52.037 0.023 0.000 1.155 40 A CB -0.339 18.681 19.000 0.033 0.000 1.123 40 A HN 0.475 nan 8.150 nan 0.000 0.545 41 R N 0.760 121.270 120.500 0.017 0.000 2.334 41 R HA 0.122 4.461 4.340 -0.000 0.000 0.212 41 R C 0.512 176.821 176.300 0.015 0.000 0.897 41 R CA 0.980 57.088 56.100 0.015 0.000 1.056 41 R CB 0.517 30.824 30.300 0.011 0.000 1.046 41 R HN 0.736 nan 8.270 nan 0.000 0.513 42 T N -4.962 109.601 114.554 0.016 0.000 2.887 42 T HA 0.239 4.589 4.350 -0.000 0.000 0.292 42 T C 0.977 175.687 174.700 0.016 0.000 1.087 42 T CA -0.748 61.360 62.100 0.014 0.000 1.009 42 T CB 1.930 70.804 68.868 0.010 0.000 1.203 42 T HN -0.225 nan 8.240 nan 0.000 0.518 43 T N 1.082 115.644 114.554 0.013 0.000 2.746 43 T HA -0.040 4.310 4.350 -0.000 0.000 0.267 43 T C 2.345 177.049 174.700 0.007 0.000 1.039 43 T CA 1.761 63.868 62.100 0.011 0.000 1.142 43 T CB -0.862 68.009 68.868 0.005 0.000 0.866 43 T HN 0.818 nan 8.240 nan 0.000 0.444 44 A N 2.014 124.837 122.820 0.006 0.000 1.883 44 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 44 A C 2.133 179.722 177.584 0.008 0.000 1.186 44 A CA 1.903 53.942 52.037 0.004 0.000 0.624 44 A CB -0.738 18.264 19.000 0.003 0.000 0.822 44 A HN 0.358 nan 8.150 nan 0.000 0.444 45 D N -0.560 119.848 120.400 0.013 0.000 2.117 45 D HA -0.129 4.510 4.640 -0.000 0.000 0.197 45 D C 2.195 178.511 176.300 0.027 0.000 0.987 45 D CA 1.217 55.227 54.000 0.018 0.000 0.829 45 D CB -0.364 40.448 40.800 0.019 0.000 0.961 45 D HN 0.451 nan 8.370 nan 0.000 0.460 46 R N 0.283 120.802 120.500 0.032 0.000 2.092 46 R HA 0.029 4.368 4.340 -0.000 0.000 0.231 46 R C 2.389 178.714 176.300 0.040 0.000 1.119 46 R CA 0.741 56.873 56.100 0.054 0.000 0.970 46 R CB -0.011 30.329 30.300 0.067 0.000 0.864 46 R HN 0.161 nan 8.270 nan 0.000 0.440 47 R N 0.129 120.634 120.500 0.009 0.000 2.090 47 R HA -0.005 4.335 4.340 -0.000 0.000 0.228 47 R C 2.299 178.597 176.300 -0.004 0.000 1.110 47 R CA 1.149 57.239 56.100 -0.017 0.000 0.973 47 R CB -0.216 30.068 30.300 -0.026 0.000 0.869 47 R HN 0.175 nan 8.270 nan 0.000 0.440 48 A N 1.351 124.175 122.820 0.007 0.000 1.873 48 A HA -0.093 4.227 4.320 -0.000 0.000 0.215 48 A C 2.376 179.974 177.584 0.023 0.000 1.186 48 A CA 1.623 53.667 52.037 0.011 0.000 0.616 48 A CB -0.675 18.332 19.000 0.011 0.000 0.823 48 A HN 0.370 nan 8.150 nan 0.000 0.442 49 A N -1.052 121.790 122.820 0.036 0.000 1.940 49 A HA -0.227 4.092 4.320 -0.000 0.000 0.219 49 A C 2.396 180.024 177.584 0.074 0.000 1.176 49 A CA 1.755 53.823 52.037 0.052 0.000 0.631 49 A CB -1.467 17.570 19.000 0.061 0.000 0.814 49 A HN 0.828 nan 8.150 nan 0.000 0.446 50 c N 0.052 118.701 118.600 0.081 0.000 2.413 50 c HA -0.133 4.436 4.570 -0.000 0.000 0.276 50 c C 2.596 176.714 174.090 0.046 0.000 1.248 50 c CA 1.525 57.907 56.329 0.088 0.000 1.742 50 c CB -1.573 40.916 42.510 -0.036 0.000 2.017 50 c HN 0.644 nan 8.230 nan 0.000 0.481 51 N N 0.001 118.711 118.700 0.018 0.000 2.142 51 N HA -0.101 4.639 4.740 -0.000 0.000 0.186 51 N C 1.750 177.273 175.510 0.022 0.000 1.023 51 N CA 1.879 54.935 53.050 0.011 0.000 0.852 51 N CB -0.517 37.970 38.487 0.000 0.000 0.998 51 N HN 0.596 nan 8.380 nan 0.000 0.424 52 c N 1.042 119.658 118.600 0.027 0.000 2.429 52 c HA -0.005 4.565 4.570 -0.000 0.000 0.277 52 c C 2.875 176.985 174.090 0.034 0.000 1.262 52 c CA 0.211 56.556 56.329 0.027 0.000 1.733 52 c CB -1.241 41.285 42.510 0.026 0.000 2.010 52 c HN 0.398 nan 8.230 nan 0.000 0.483 53 L N 0.836 122.090 121.223 0.050 0.000 2.083 53 L HA -0.165 4.174 4.340 -0.000 0.000 0.209 53 L C 2.663 179.567 176.870 0.056 0.000 1.083 53 L CA 1.587 56.463 54.840 0.059 0.000 0.752 53 L CB -0.632 41.479 42.059 0.087 0.000 0.899 53 L HN 0.396 nan 8.230 nan 0.000 0.433 54 K N 0.354 120.788 120.400 0.057 0.000 2.057 54 K HA -0.215 4.105 4.320 -0.000 0.000 0.206 54 K C 2.041 178.657 176.600 0.028 0.000 1.050 54 K CA 1.455 57.769 56.287 0.044 0.000 0.935 54 K CB -0.125 32.394 32.500 0.032 0.000 0.715 54 K HN 0.273 nan 8.250 nan 0.000 0.439 55 N N 0.315 119.029 118.700 0.023 0.000 2.142 55 N HA -0.150 4.589 4.740 -0.000 0.000 0.186 55 N C 1.677 177.197 175.510 0.016 0.000 1.023 55 N CA 1.242 54.302 53.050 0.016 0.000 0.852 55 N CB -0.049 38.446 38.487 0.013 0.000 0.998 55 N HN 0.281 nan 8.380 nan 0.000 0.424 56 A N 0.938 123.770 122.820 0.020 0.000 1.902 56 A HA 0.053 4.372 4.320 -0.000 0.000 0.217 56 A C 2.373 179.967 177.584 0.016 0.000 1.181 56 A CA 1.727 53.775 52.037 0.018 0.000 0.623 56 A CB -0.841 18.172 19.000 0.022 0.000 0.818 56 A HN 0.472 nan 8.150 nan 0.000 0.443 57 A N -0.434 122.398 122.820 0.020 0.000 1.969 57 A HA 0.286 4.606 4.320 -0.000 0.000 0.218 57 A C 2.303 179.892 177.584 0.009 0.000 1.169 57 A CA 1.616 53.662 52.037 0.015 0.000 0.635 57 A CB -0.689 18.325 19.000 0.023 0.000 0.810 57 A HN 1.019 nan 8.150 nan 0.000 0.445 58 A N -0.989 121.837 122.820 0.011 0.000 2.167 58 A HA 0.343 4.662 4.320 -0.000 0.000 0.214 58 A C 1.778 179.365 177.584 0.004 0.000 1.151 58 A CA 1.210 53.251 52.037 0.007 0.000 0.735 58 A CB -0.476 18.529 19.000 0.008 0.000 0.802 58 A HN 0.754 nan 8.150 nan 0.000 0.467 59 G N -0.833 107.969 108.800 0.004 0.000 3.651 59 G HA2 0.409 4.368 3.960 -0.000 0.000 0.279 59 G HA3 0.409 4.368 3.960 -0.000 0.000 0.279 59 G C -0.144 174.757 174.900 0.001 0.000 1.024 59 G CA 0.027 45.128 45.100 0.003 0.000 0.813 59 G HN 0.127 nan 8.290 nan 0.000 0.518 60 V N 2.991 122.905 119.914 -0.002 0.000 2.372 60 V HA 0.254 4.374 4.120 -0.000 0.000 0.261 60 V C 0.613 176.702 176.094 -0.008 0.000 1.055 60 V CA -0.658 61.639 62.300 -0.005 0.000 0.930 60 V CB 0.305 32.122 31.823 -0.010 0.000 1.031 60 V HN 0.426 nan 8.190 nan 0.000 0.479 61 S N 3.409 119.105 115.700 -0.007 0.000 2.528 61 S HA 0.556 5.026 4.470 -0.000 0.000 0.277 61 S C 1.121 175.714 174.600 -0.012 0.000 1.297 61 S CA 0.152 58.347 58.200 -0.008 0.000 1.052 61 S CB 1.182 64.379 63.200 -0.005 0.000 0.917 61 S HN 1.849 nan 8.310 nan 0.000 0.492 62 G N 0.929 109.720 108.800 -0.015 0.000 2.132 62 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.234 62 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.234 62 G C -0.115 174.766 174.900 -0.031 0.000 0.989 62 G CA -0.108 44.980 45.100 -0.020 0.000 0.676 62 G HN 1.129 nan 8.290 nan 0.000 0.522 63 L N 0.965 122.170 121.223 -0.030 0.000 2.615 63 L HA 0.319 4.659 4.340 -0.000 0.000 0.284 63 L C 0.464 177.301 176.870 -0.055 0.000 1.237 63 L CA 0.944 55.759 54.840 -0.042 0.000 0.905 63 L CB 0.270 42.310 42.059 -0.031 0.000 1.149 63 L HN 0.378 nan 8.230 nan 0.000 0.499 64 N N 3.497 122.145 118.700 -0.086 0.000 2.558 64 N HA 0.471 5.210 4.740 -0.000 0.000 0.242 64 N C 0.815 176.263 175.510 -0.103 0.000 0.979 64 N CA 0.281 53.271 53.050 -0.101 0.000 0.931 64 N CB 1.350 39.748 38.487 -0.148 0.000 1.122 64 N HN 0.844 nan 8.380 nan 0.000 0.508 65 A N 2.975 125.755 122.820 -0.067 0.000 1.908 65 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 65 A C 2.027 179.577 177.584 -0.057 0.000 1.181 65 A CA 1.928 53.934 52.037 -0.051 0.000 0.627 65 A CB -1.164 17.817 19.000 -0.031 0.000 0.818 65 A HN 0.740 nan 8.150 nan 0.000 0.445 66 G N -0.077 108.687 108.800 -0.060 0.000 2.446 66 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.217 66 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.217 66 G C 1.415 176.273 174.900 -0.071 0.000 1.168 66 G CA 1.224 46.294 45.100 -0.050 0.000 0.771 66 G HN 0.547 nan 8.290 nan 0.000 0.551 67 N N 1.332 119.934 118.700 -0.164 0.000 2.043 67 N HA -0.073 4.667 4.740 -0.000 0.000 0.193 67 N C 2.491 177.888 175.510 -0.188 0.000 1.037 67 N CA 1.512 54.365 53.050 -0.328 0.000 0.851 67 N CB -0.738 37.266 38.487 -0.805 0.000 1.027 67 N HN 0.311 nan 8.380 nan 0.000 0.422 68 A N 0.762 123.488 122.820 -0.157 0.000 1.892 68 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 68 A C 2.276 179.859 177.584 -0.002 0.000 1.188 68 A CA 2.222 54.225 52.037 -0.057 0.000 0.631 68 A CB -1.059 17.911 19.000 -0.050 0.000 0.822 68 A HN 0.343 nan 8.150 nan 0.000 0.447 69 A N -0.059 122.755 122.820 -0.010 0.000 2.067 69 A HA -0.003 4.317 4.320 -0.000 0.000 0.219 69 A C 2.318 179.914 177.584 0.019 0.000 1.158 69 A CA 1.996 54.035 52.037 0.002 0.000 0.661 69 A CB -0.707 18.292 19.000 -0.002 0.000 0.801 69 A HN 1.048 nan 8.150 nan 0.000 0.452 70 S N -0.656 115.074 115.700 0.050 0.000 2.558 70 S HA 0.116 4.586 4.470 -0.000 0.000 0.217 70 S C 1.637 176.297 174.600 0.099 0.000 0.975 70 S CA 0.456 58.702 58.200 0.076 0.000 0.912 70 S CB -0.638 62.626 63.200 0.106 0.000 0.776 70 S HN 0.469 nan 8.310 nan 0.000 0.526 71 I N 2.373 123.014 120.570 0.120 0.000 2.127 71 I HA -0.102 4.067 4.170 -0.000 0.000 0.241 71 I C -0.679 175.455 176.117 0.028 0.000 1.075 71 I CA 1.259 62.620 61.300 0.101 0.000 1.334 71 I CB -1.472 36.599 38.000 0.119 0.000 1.040 71 I HN 0.262 nan 8.210 nan 0.000 0.405 72 P HA -0.169 nan 4.420 nan 0.000 0.215 72 P C 1.869 179.156 177.300 -0.021 0.000 1.157 72 P CA 2.111 65.196 63.100 -0.025 0.000 0.868 72 P CB -0.106 31.560 31.700 -0.058 0.000 0.788 73 S N -0.426 115.266 115.700 -0.013 0.000 2.383 73 S HA -0.129 4.341 4.470 -0.000 0.000 0.227 73 S C 1.840 176.433 174.600 -0.011 0.000 1.026 73 S CA 1.062 59.255 58.200 -0.012 0.000 0.981 73 S CB -1.012 62.185 63.200 -0.005 0.000 0.818 73 S HN 0.130 nan 8.310 nan 0.000 0.472 74 K N 0.187 120.583 120.400 -0.007 0.000 2.211 74 K HA 0.067 4.387 4.320 -0.000 0.000 0.203 74 K C 1.619 178.195 176.600 -0.040 0.000 1.050 74 K CA 1.218 57.489 56.287 -0.025 0.000 0.945 74 K CB -0.370 32.109 32.500 -0.036 0.000 0.732 74 K HN 0.434 nan 8.250 nan 0.000 0.451 75 c N 0.411 118.991 118.600 -0.033 0.000 2.626 75 c HA 0.186 4.756 4.570 -0.000 0.000 0.266 75 c C 1.298 175.372 174.090 -0.027 0.000 1.317 75 c CA 0.145 56.454 56.329 -0.034 0.000 1.716 75 c CB -0.928 41.564 42.510 -0.029 0.000 1.819 75 c HN 0.751 nan 8.230 nan 0.000 0.578 76 G N 1.056 109.841 108.800 -0.024 0.000 2.176 76 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.252 76 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.252 76 G C -0.085 174.802 174.900 -0.021 0.000 1.024 76 G CA 0.441 45.528 45.100 -0.021 0.000 0.755 76 G HN 0.420 nan 8.290 nan 0.000 0.507 77 V N 0.846 120.744 119.914 -0.025 0.000 2.513 77 V HA 0.766 4.886 4.120 -0.000 0.000 0.299 77 V C 0.518 176.589 176.094 -0.038 0.000 1.035 77 V CA -0.039 62.243 62.300 -0.030 0.000 0.889 77 V CB 2.059 33.862 31.823 -0.032 0.000 0.988 77 V HN 1.002 nan 8.190 nan 0.000 0.440 78 S N 5.884 121.562 115.700 -0.037 0.000 2.530 78 S HA 0.805 5.275 4.470 -0.000 0.000 0.322 78 S C -0.713 173.851 174.600 -0.060 0.000 1.085 78 S CA -0.635 57.539 58.200 -0.044 0.000 1.096 78 S CB 1.010 64.194 63.200 -0.027 0.000 0.988 78 S HN 0.719 nan 8.310 nan 0.000 0.466 79 I N -0.043 120.464 120.570 -0.105 0.000 2.740 79 I HA 0.614 4.784 4.170 -0.000 0.000 0.303 79 I C -1.906 174.132 176.117 -0.132 0.000 1.044 79 I CA -2.723 58.484 61.300 -0.156 0.000 1.064 79 I CB 1.883 39.685 38.000 -0.330 0.000 1.249 79 I HN 0.348 nan 8.210 nan 0.000 0.433 80 P HA 0.056 nan 4.420 nan 0.000 0.242 80 P C -0.782 176.602 177.300 0.140 0.000 1.197 80 P CA 0.942 64.083 63.100 0.068 0.000 0.765 80 P CB -0.340 31.441 31.700 0.135 0.000 0.936 81 Y N -3.861 116.442 120.300 0.005 0.000 2.655 81 Y HA 0.697 5.247 4.550 -0.000 0.000 0.336 81 Y C -0.716 175.188 175.900 0.006 0.000 1.154 81 Y CA -1.503 56.600 58.100 0.005 0.000 1.055 81 Y CB 0.161 38.623 38.460 0.004 0.000 1.295 81 Y HN -0.445 nan 8.280 nan 0.000 0.465 82 T N 3.828 118.439 114.554 0.096 0.000 2.767 82 T HA 0.407 4.757 4.350 -0.000 0.000 0.284 82 T C -0.149 174.628 174.700 0.128 0.000 0.973 82 T CA -0.545 61.570 62.100 0.025 0.000 0.996 82 T CB 0.377 69.268 68.868 0.038 0.000 0.927 82 T HN 0.448 nan 8.240 nan 0.000 0.456 83 I N 3.861 124.466 120.570 0.059 0.000 2.664 83 I HA 0.217 4.387 4.170 -0.000 0.000 0.284 83 I C 0.819 176.990 176.117 0.089 0.000 1.154 83 I CA 0.550 61.925 61.300 0.126 0.000 1.402 83 I CB -0.527 37.509 38.000 0.061 0.000 1.395 83 I HN 0.609 nan 8.210 nan 0.000 0.545 84 S N 3.835 119.594 115.700 0.099 0.000 2.588 84 S HA 0.343 4.812 4.470 -0.000 0.000 0.269 84 S C 0.831 175.458 174.600 0.044 0.000 1.157 84 S CA -0.019 58.216 58.200 0.057 0.000 0.824 84 S CB 1.508 64.741 63.200 0.056 0.000 1.126 84 S HN 0.721 nan 8.310 nan 0.000 0.464 85 T N 0.456 115.026 114.554 0.026 0.000 3.051 85 T HA 0.036 4.386 4.350 -0.000 0.000 0.269 85 T C 1.363 176.071 174.700 0.013 0.000 1.127 85 T CA 1.459 63.569 62.100 0.017 0.000 1.107 85 T CB -0.411 68.464 68.868 0.011 0.000 0.898 85 T HN 0.368 nan 8.240 nan 0.000 0.517 86 S N 0.911 116.622 115.700 0.017 0.000 2.528 86 S HA 0.107 4.576 4.470 -0.000 0.000 0.219 86 S C 0.834 175.438 174.600 0.006 0.000 0.985 86 S CA -0.114 58.092 58.200 0.011 0.000 0.914 86 S CB -0.179 63.030 63.200 0.014 0.000 0.776 86 S HN 0.593 nan 8.310 nan 0.000 0.526 87 T N 3.428 117.990 114.554 0.013 0.000 2.908 87 T HA 0.011 4.361 4.350 -0.000 0.000 0.301 87 T C -0.230 174.434 174.700 -0.060 0.000 1.019 87 T CA 0.165 62.255 62.100 -0.017 0.000 1.152 87 T CB 0.317 69.189 68.868 0.006 0.000 0.966 87 T HN 0.048 nan 8.240 nan 0.000 0.540 88 D N 2.028 122.373 120.400 -0.091 0.000 2.467 88 D HA 0.188 4.828 4.640 -0.000 0.000 0.220 88 D C 0.656 176.869 176.300 -0.144 0.000 1.103 88 D CA -0.827 53.120 54.000 -0.089 0.000 0.886 88 D CB 0.112 40.872 40.800 -0.067 0.000 1.025 88 D HN 0.534 nan 8.370 nan 0.000 0.514 89 c N 1.769 120.288 118.600 -0.136 0.000 2.437 89 c HA -0.089 4.481 4.570 -0.000 0.000 0.283 89 c C 2.521 176.537 174.090 -0.123 0.000 1.424 89 c CA 0.996 57.227 56.329 -0.164 0.000 1.782 89 c CB -1.297 41.148 42.510 -0.109 0.000 1.833 89 c HN 0.730 nan 8.230 nan 0.000 0.532 90 S N 1.949 117.596 115.700 -0.087 0.000 2.522 90 S HA -0.121 4.349 4.470 -0.000 0.000 0.227 90 S C 1.553 176.114 174.600 -0.066 0.000 0.986 90 S CA 0.799 58.961 58.200 -0.063 0.000 0.929 90 S CB -0.311 62.862 63.200 -0.045 0.000 0.769 90 S HN 0.793 nan 8.310 nan 0.000 0.529 91 R N 0.578 121.024 120.500 -0.089 0.000 2.334 91 R HA 0.443 4.783 4.340 -0.000 0.000 0.216 91 R C -0.036 176.208 176.300 -0.094 0.000 0.905 91 R CA -0.219 55.834 56.100 -0.078 0.000 1.064 91 R CB -0.870 29.388 30.300 -0.069 0.000 1.046 91 R HN 0.234 nan 8.270 nan 0.000 0.508 92 V N 2.250 122.081 119.914 -0.139 0.000 2.715 92 V HA 0.089 4.209 4.120 -0.000 0.000 0.299 92 V C 0.056 176.121 176.094 -0.049 0.000 1.054 92 V CA -0.215 62.002 62.300 -0.139 0.000 1.077 92 V CB 0.813 32.497 31.823 -0.231 0.000 0.972 92 V HN 0.414 nan 8.190 nan 0.000 0.484 93 N N 0.000 118.697 118.700 -0.005 0.000 1.763 93 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 93 N CA 0.000 53.056 53.050 0.011 0.000 0.885 93 N CB 0.000 38.497 38.487 0.017 0.000 1.341 93 N HN 0.000 nan 8.380 nan 0.000 0.667