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 3m9f_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMNLPG 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 0.000 177.310 177.300 0.017 0.000 1.155 1 P CA 0.000 63.119 63.100 0.032 0.000 0.800 1 P CB 0.000 31.720 31.700 0.033 0.000 0.726 2 Q N 0.780 120.594 119.800 0.024 0.000 2.333 2 Q HA 0.681 4.998 4.340 -0.038 0.000 0.268 2 Q C -1.237 174.782 176.000 0.032 0.000 1.007 2 Q CA -0.651 55.167 55.803 0.025 0.000 0.810 2 Q CB 1.125 29.883 28.738 0.032 0.000 1.264 2 Q HN 0.398 nan 8.270 nan 0.000 0.452 3 I N 3.931 124.515 120.570 0.024 0.000 2.362 3 I HA 0.298 4.446 4.170 -0.038 0.000 0.289 3 I C 0.476 176.609 176.117 0.027 0.000 0.994 3 I CA -0.741 60.576 61.300 0.028 0.000 1.158 3 I CB 1.856 39.864 38.000 0.012 0.000 1.315 3 I HN 0.711 nan 8.210 nan 0.000 0.451 4 T N 3.504 118.094 114.554 0.061 0.000 2.788 4 T HA 0.503 4.830 4.350 -0.038 0.000 0.280 4 T C 0.419 175.094 174.700 -0.042 0.000 0.984 4 T CA -0.584 61.539 62.100 0.039 0.000 0.972 4 T CB 1.322 70.327 68.868 0.229 0.000 1.039 4 T HN 0.492 nan 8.240 nan 0.000 0.530 5 L N -0.593 120.477 121.223 -0.254 0.000 3.168 5 L HA 0.335 4.652 4.340 -0.038 0.000 0.277 5 L C 0.991 177.685 176.870 -0.294 0.000 1.245 5 L CA -0.563 54.123 54.840 -0.256 0.000 1.035 5 L CB -0.132 41.759 42.059 -0.281 0.000 1.399 5 L HN 0.751 nan 8.230 nan 0.000 0.580 6 W N 1.218 122.514 121.300 -0.007 0.000 2.402 6 W HA -0.080 4.555 4.660 -0.043 0.000 0.286 6 W C 1.444 177.958 176.519 -0.008 0.000 1.221 6 W CA 0.269 57.609 57.345 -0.008 0.000 1.257 6 W CB 0.018 29.474 29.460 -0.006 0.000 1.120 6 W HN 0.274 nan 8.180 nan 0.000 0.551 7 Q N -0.247 119.655 119.800 0.171 0.000 2.445 7 Q HA 0.488 4.805 4.340 -0.038 0.000 0.281 7 Q C -0.204 175.819 176.000 0.038 0.000 1.101 7 Q CA -1.121 54.737 55.803 0.093 0.000 0.833 7 Q CB 0.952 29.744 28.738 0.090 0.000 1.416 7 Q HN -0.081 nan 8.270 nan 0.000 0.451 8 R N 1.351 121.864 120.500 0.022 0.000 2.538 8 R HA 0.084 4.401 4.340 -0.038 0.000 0.282 8 R C -1.885 174.418 176.300 0.005 0.000 1.009 8 R CA -0.988 55.114 56.100 0.003 0.000 1.063 8 R CB -0.081 30.219 30.300 0.001 0.000 0.945 8 R HN 0.495 nan 8.270 nan 0.000 0.414 9 P HA 0.064 nan 4.420 nan 0.000 0.237 9 P C -0.643 176.655 177.300 -0.002 0.000 1.788 9 P CA 0.183 63.281 63.100 -0.003 0.000 1.061 9 P CB 0.024 31.715 31.700 -0.016 0.000 1.967 10 L N 2.838 124.064 121.223 0.004 0.000 2.305 10 L HA 0.429 4.746 4.340 -0.038 0.000 0.281 10 L C 0.961 177.835 176.870 0.007 0.000 1.085 10 L CA -0.702 54.140 54.840 0.004 0.000 0.813 10 L CB 1.293 43.356 42.059 0.005 0.000 1.157 10 L HN 0.107 nan 8.230 nan 0.000 0.436 11 V N -0.583 119.333 119.914 0.005 0.000 3.141 11 V HA 0.628 4.725 4.120 -0.038 0.000 0.312 11 V C -0.061 176.038 176.094 0.009 0.000 1.157 11 V CA -0.676 61.629 62.300 0.009 0.000 1.041 11 V CB 1.926 33.755 31.823 0.009 0.000 1.071 11 V HN 0.623 nan 8.190 nan 0.000 0.441 12 T N 3.707 118.269 114.554 0.013 0.000 2.856 12 T HA 0.691 5.018 4.350 -0.038 0.000 0.292 12 T C -0.014 174.694 174.700 0.013 0.000 0.980 12 T CA 0.078 62.184 62.100 0.011 0.000 1.091 12 T CB 0.660 69.535 68.868 0.012 0.000 0.936 12 T HN 0.942 nan 8.240 nan 0.000 0.503 13 I N -0.352 120.223 120.570 0.008 0.000 2.846 13 I HA 0.783 4.930 4.170 -0.038 0.000 0.307 13 I C -0.609 175.511 176.117 0.004 0.000 1.053 13 I CA -1.273 60.032 61.300 0.009 0.000 1.050 13 I CB 2.101 40.103 38.000 0.004 0.000 1.239 13 I HN 0.374 nan 8.210 nan 0.000 0.439 14 K N 5.128 125.530 120.400 0.005 0.000 2.376 14 K HA 0.718 5.015 4.320 -0.038 0.000 0.257 14 K C -1.812 174.784 176.600 -0.006 0.000 0.939 14 K CA -0.679 55.607 56.287 -0.001 0.000 0.809 14 K CB 2.099 34.600 32.500 0.001 0.000 1.121 14 K HN 0.839 nan 8.250 nan 0.000 0.425 15 I N 2.657 123.218 120.570 -0.015 0.000 2.692 15 I HA 0.355 4.502 4.170 -0.038 0.000 0.293 15 I C 0.274 176.372 176.117 -0.031 0.000 1.200 15 I CA -0.027 61.258 61.300 -0.024 0.000 1.036 15 I CB 1.879 39.860 38.000 -0.032 0.000 1.258 15 I HN 0.879 nan 8.210 nan 0.000 0.421 16 G N 4.658 113.438 108.800 -0.033 0.000 2.321 16 G HA2 -0.146 3.791 3.960 -0.038 0.000 0.287 16 G HA3 -0.146 3.791 3.960 -0.038 0.000 0.287 16 G C 1.046 175.932 174.900 -0.024 0.000 1.018 16 G CA 0.613 45.693 45.100 -0.033 0.000 0.855 16 G HN 2.113 nan 8.290 nan 0.000 0.507 17 G N -2.433 106.357 108.800 -0.017 0.000 2.168 17 G HA2 -0.221 3.716 3.960 -0.038 0.000 0.263 17 G HA3 -0.221 3.716 3.960 -0.038 0.000 0.263 17 G C 0.208 175.101 174.900 -0.013 0.000 0.977 17 G CA 1.182 46.275 45.100 -0.013 0.000 0.659 17 G HN 1.128 nan 8.290 nan 0.000 0.533 18 Q N -0.449 119.342 119.800 -0.016 0.000 2.342 18 Q HA 0.669 4.986 4.340 -0.038 0.000 0.267 18 Q C 0.466 176.458 176.000 -0.013 0.000 1.038 18 Q CA -0.654 55.140 55.803 -0.015 0.000 0.832 18 Q CB 1.800 30.526 28.738 -0.020 0.000 1.323 18 Q HN 0.392 nan 8.270 nan 0.000 0.448 19 L N 1.660 122.877 121.223 -0.010 0.000 2.350 19 L HA 0.471 4.788 4.340 -0.038 0.000 0.275 19 L C 0.297 177.162 176.870 -0.009 0.000 1.099 19 L CA -0.172 54.664 54.840 -0.007 0.000 0.808 19 L CB 0.537 42.594 42.059 -0.003 0.000 1.149 19 L HN 0.326 nan 8.230 nan 0.000 0.442 20 K N 1.568 121.963 120.400 -0.008 0.000 2.480 20 K HA 0.413 4.710 4.320 -0.038 0.000 0.258 20 K C -1.164 175.433 176.600 -0.005 0.000 0.990 20 K CA -0.888 55.394 56.287 -0.009 0.000 0.857 20 K CB 2.588 35.079 32.500 -0.014 0.000 1.384 20 K HN 0.468 nan 8.250 nan 0.000 0.446 21 E N 0.922 121.119 120.200 -0.005 0.000 2.216 21 E HA 0.564 4.891 4.350 -0.038 0.000 0.279 21 E C -1.518 175.079 176.600 -0.005 0.000 0.997 21 E CA -0.587 55.811 56.400 -0.003 0.000 0.817 21 E CB 1.303 31.002 29.700 -0.002 0.000 1.096 21 E HN 0.617 nan 8.360 nan 0.000 0.393 22 A N 3.874 126.692 122.820 -0.004 0.000 2.572 22 A HA 0.487 4.784 4.320 -0.038 0.000 0.295 22 A C -1.806 175.775 177.584 -0.006 0.000 1.072 22 A CA -0.788 51.246 52.037 -0.006 0.000 0.691 22 A CB 1.389 20.385 19.000 -0.006 0.000 1.291 22 A HN 0.555 nan 8.150 nan 0.000 0.404 23 L N 1.691 122.908 121.223 -0.009 0.000 2.264 23 L HA 0.527 4.844 4.340 -0.038 0.000 0.289 23 L C -0.662 176.200 176.870 -0.014 0.000 1.044 23 L CA -0.275 54.558 54.840 -0.012 0.000 0.807 23 L CB 0.617 42.667 42.059 -0.014 0.000 1.192 23 L HN 0.579 nan 8.230 nan 0.000 0.425 24 L N 5.199 126.413 121.223 -0.016 0.000 2.407 24 L HA 0.235 4.552 4.340 -0.038 0.000 0.282 24 L C -0.338 176.518 176.870 -0.022 0.000 1.110 24 L CA 0.071 54.899 54.840 -0.020 0.000 0.863 24 L CB 0.088 42.133 42.059 -0.023 0.000 1.207 24 L HN 0.594 nan 8.230 nan 0.000 0.454 25 D N 2.078 122.465 120.400 -0.021 0.000 2.438 25 D HA 0.098 4.715 4.640 -0.038 0.000 0.257 25 D C 1.205 177.492 176.300 -0.022 0.000 1.148 25 D CA -0.365 53.621 54.000 -0.023 0.000 0.902 25 D CB 1.366 42.152 40.800 -0.023 0.000 1.062 25 D HN 0.569 nan 8.370 nan 0.000 0.518 26 T N -0.436 114.105 114.554 -0.022 0.000 2.995 26 T HA 0.001 4.328 4.350 -0.038 0.000 0.269 26 T C 1.830 176.520 174.700 -0.018 0.000 1.091 26 T CA 0.808 62.897 62.100 -0.017 0.000 1.128 26 T CB 0.014 68.875 68.868 -0.013 0.000 0.891 26 T HN 0.278 nan 8.240 nan 0.000 0.492 27 G N 1.035 109.821 108.800 -0.024 0.000 2.598 27 G HA2 0.393 4.330 3.960 -0.038 0.000 0.215 27 G HA3 0.393 4.330 3.960 -0.038 0.000 0.215 27 G C 0.574 175.457 174.900 -0.027 0.000 1.131 27 G CA 0.114 45.198 45.100 -0.027 0.000 0.785 27 G HN 0.841 nan 8.290 nan 0.000 0.539 28 A N 0.655 123.460 122.820 -0.024 0.000 2.260 28 A HA 0.490 4.787 4.320 -0.038 0.000 0.308 28 A C 0.828 178.404 177.584 -0.013 0.000 1.254 28 A CA -0.435 51.588 52.037 -0.022 0.000 0.874 28 A CB 0.641 19.628 19.000 -0.021 0.000 1.153 28 A HN 0.080 nan 8.150 nan 0.000 0.527 29 D N 1.102 121.496 120.400 -0.011 0.000 2.144 29 D HA -0.069 4.548 4.640 -0.038 0.000 0.199 29 D C -0.039 176.264 176.300 0.005 0.000 0.984 29 D CA 1.557 55.556 54.000 -0.001 0.000 0.834 29 D CB 0.220 41.023 40.800 0.004 0.000 0.955 29 D HN 0.608 nan 8.370 nan 0.000 0.465 30 D N -0.521 119.881 120.400 0.004 0.000 2.419 30 D HA 0.237 4.854 4.640 -0.038 0.000 0.234 30 D C -0.361 175.944 176.300 0.009 0.000 1.014 30 D CA -0.339 53.668 54.000 0.013 0.000 0.919 30 D CB 1.683 42.496 40.800 0.021 0.000 1.366 30 D HN -0.275 nan 8.370 nan 0.000 0.490 31 T N 0.570 115.134 114.554 0.016 0.000 2.780 31 T HA 0.375 4.702 4.350 -0.038 0.000 0.294 31 T C -0.351 174.359 174.700 0.017 0.000 0.949 31 T CA -0.358 61.749 62.100 0.013 0.000 1.074 31 T CB 0.851 69.729 68.868 0.016 0.000 0.910 31 T HN 0.107 nan 8.240 nan 0.000 0.501 32 V N 6.560 126.478 119.914 0.007 0.000 2.577 32 V HA 0.627 4.724 4.120 -0.038 0.000 0.303 32 V C -1.209 174.883 176.094 -0.003 0.000 1.042 32 V CA -0.792 61.512 62.300 0.007 0.000 0.872 32 V CB 1.147 32.971 31.823 0.002 0.000 0.998 32 V HN 0.763 nan 8.190 nan 0.000 0.423 33 L N 4.943 126.163 121.223 -0.005 0.000 2.330 33 L HA 0.641 4.958 4.340 -0.038 0.000 0.271 33 L C 0.287 177.142 176.870 -0.024 0.000 1.013 33 L CA -0.873 53.956 54.840 -0.018 0.000 0.816 33 L CB 2.074 44.117 42.059 -0.027 0.000 1.287 33 L HN 0.606 nan 8.230 nan 0.000 0.435 34 E N 0.574 120.758 120.200 -0.027 0.000 2.422 34 E HA -0.009 4.318 4.350 -0.038 0.000 0.260 34 E C -0.389 176.186 176.600 -0.042 0.000 1.108 34 E CA -0.331 56.051 56.400 -0.031 0.000 0.943 34 E CB 0.455 30.139 29.700 -0.026 0.000 0.961 34 E HN 0.355 nan 8.360 nan 0.000 0.443 35 E N 2.357 122.531 120.200 -0.043 0.000 2.900 35 E HA -0.111 4.216 4.350 -0.038 0.000 0.259 35 E C -0.707 175.857 176.600 -0.060 0.000 0.918 35 E CA 1.038 57.405 56.400 -0.055 0.000 0.960 35 E CB 0.004 29.675 29.700 -0.047 0.000 0.908 35 E HN 0.452 nan 8.360 nan 0.000 0.511 36 M N 1.762 121.313 119.600 -0.081 0.000 2.833 36 M HA 0.403 4.860 4.480 -0.038 0.000 0.270 36 M C -1.454 174.770 176.300 -0.127 0.000 1.209 36 M CA -1.165 54.080 55.300 -0.093 0.000 0.826 36 M CB 1.364 33.905 32.600 -0.098 0.000 1.657 36 M HN 0.281 nan 8.290 nan 0.000 0.492 37 N N 1.069 119.699 118.700 -0.117 0.000 2.455 37 N HA 0.705 5.422 4.740 -0.038 0.000 0.280 37 N C -1.703 173.680 175.510 -0.211 0.000 1.055 37 N CA -0.517 52.455 53.050 -0.130 0.000 0.961 37 N CB 1.478 39.925 38.487 -0.066 0.000 1.121 37 N HN 0.746 nan 8.380 nan 0.000 0.476 38 L N 1.181 122.199 121.223 -0.342 0.000 2.371 38 L HA 0.659 4.976 4.340 -0.038 0.000 0.262 38 L C -2.164 174.583 176.870 -0.204 0.000 1.006 38 L CA -2.219 52.361 54.840 -0.433 0.000 0.818 38 L CB 2.497 43.964 42.059 -0.986 0.000 1.354 38 L HN 0.552 nan 8.230 nan 0.000 0.415 39 P HA 0.417 nan 4.420 nan 0.000 0.276 39 P C -0.034 177.377 177.300 0.186 0.000 1.244 39 P CA 0.227 63.362 63.100 0.057 0.000 0.801 39 P CB 1.393 33.114 31.700 0.034 0.000 1.006 40 G N 0.987 109.901 108.800 0.189 0.000 2.627 40 G HA2 -0.145 3.792 3.960 -0.038 0.000 0.214 40 G HA3 -0.145 3.792 3.960 -0.038 0.000 0.214 40 G C -0.772 174.278 174.900 0.249 0.000 1.331 40 G CA -0.772 44.446 45.100 0.197 0.000 0.891 40 G HN 0.710 nan 8.290 nan 0.000 0.539 41 R N -0.253 120.337 120.500 0.150 0.000 2.528 41 R HA 0.615 4.932 4.340 -0.038 0.000 0.271 41 R C 0.334 176.638 176.300 0.007 0.000 1.056 41 R CA -0.039 56.092 56.100 0.052 0.000 1.117 41 R CB 0.928 31.193 30.300 -0.059 0.000 1.085 41 R HN 0.741 nan 8.270 nan 0.000 0.530 42 W N 0.485 121.614 121.300 -0.284 0.000 2.902 42 W HA 0.578 5.215 4.660 -0.039 0.000 0.346 42 W C -1.259 175.101 176.519 -0.266 0.000 1.139 42 W CA -0.998 56.041 57.345 -0.511 0.000 1.139 42 W CB 0.731 29.595 29.460 -0.993 0.000 1.439 42 W HN 0.306 nan 8.180 nan 0.000 0.558 43 K N 1.728 122.131 120.400 0.004 0.000 2.395 43 K HA 0.472 4.769 4.320 -0.038 0.000 0.247 43 K C -2.548 174.163 176.600 0.184 0.000 0.973 43 K CA -1.779 54.477 56.287 -0.053 0.000 0.828 43 K CB 2.596 35.070 32.500 -0.043 0.000 1.272 43 K HN 0.081 nan 8.250 nan 0.000 0.439 44 P HA 0.186 nan 4.420 nan 0.000 0.279 44 P C -1.176 176.200 177.300 0.128 0.000 1.239 44 P CA -0.315 62.908 63.100 0.205 0.000 0.789 44 P CB 1.016 32.784 31.700 0.114 0.000 0.933 45 K N 2.633 123.112 120.400 0.130 0.000 2.523 45 K HA 0.557 4.854 4.320 -0.038 0.000 0.257 45 K C -1.163 175.499 176.600 0.102 0.000 0.932 45 K CA -0.485 55.860 56.287 0.097 0.000 0.812 45 K CB 1.335 33.887 32.500 0.088 0.000 1.326 45 K HN 0.232 nan 8.250 nan 0.000 0.433 46 M N 5.520 125.188 119.600 0.113 0.000 2.294 46 M HA 0.476 4.933 4.480 -0.038 0.000 0.335 46 M C -0.375 176.057 176.300 0.221 0.000 1.079 46 M CA -0.751 54.651 55.300 0.171 0.000 0.982 46 M CB 0.783 33.473 32.600 0.150 0.000 1.651 46 M HN 0.712 nan 8.290 nan 0.000 0.437 47 I N -0.548 120.146 120.570 0.207 0.000 2.646 47 I HA 0.947 5.094 4.170 -0.038 0.000 0.299 47 I C 0.043 176.107 176.117 -0.089 0.000 1.036 47 I CA -0.909 60.452 61.300 0.100 0.000 1.074 47 I CB 2.273 40.287 38.000 0.023 0.000 1.258 47 I HN 0.646 nan 8.210 nan 0.000 0.430 48 G N 2.667 111.201 108.800 -0.443 0.000 2.343 48 G HA2 0.659 4.596 3.960 -0.038 0.000 0.319 48 G HA3 0.659 4.596 3.960 -0.038 0.000 0.319 48 G C -0.360 174.239 174.900 -0.502 0.000 1.126 48 G CA -0.539 43.902 45.100 -1.098 0.000 0.889 48 G HN 1.060 nan 8.290 nan 0.000 0.457 49 G N 0.582 109.138 108.800 -0.406 0.000 3.016 49 G HA2 0.427 4.364 3.960 -0.038 0.000 0.270 49 G HA3 0.427 4.364 3.960 -0.038 0.000 0.270 49 G C 0.774 175.568 174.900 -0.176 0.000 1.352 49 G CA -0.642 44.327 45.100 -0.217 0.000 1.060 49 G HN 0.507 nan 8.290 nan 0.000 0.538 50 I N 0.345 120.849 120.570 -0.109 0.000 2.264 50 I HA -0.029 4.118 4.170 -0.038 0.000 0.248 50 I C 2.384 178.463 176.117 -0.063 0.000 1.111 50 I CA 2.242 63.496 61.300 -0.076 0.000 1.382 50 I CB -0.113 37.854 38.000 -0.054 0.000 1.060 50 I HN 0.466 nan 8.210 nan 0.000 0.418 51 G N -1.123 107.640 108.800 -0.061 0.000 3.088 51 G HA2 0.520 4.457 3.960 -0.038 0.000 0.217 51 G HA3 0.520 4.457 3.960 -0.038 0.000 0.217 51 G C 0.662 175.550 174.900 -0.020 0.000 1.159 51 G CA 0.414 45.494 45.100 -0.032 0.000 0.760 51 G HN 0.822 nan 8.290 nan 0.000 0.550 52 G N -0.855 107.911 108.800 -0.057 0.000 2.298 52 G HA2 0.137 4.074 3.960 -0.038 0.000 0.309 52 G HA3 0.137 4.074 3.960 -0.038 0.000 0.309 52 G C -1.125 173.716 174.900 -0.099 0.000 1.279 52 G CA -1.121 43.976 45.100 -0.004 0.000 1.042 52 G HN 0.146 nan 8.290 nan 0.000 0.480 53 F N 0.767 120.719 119.950 0.003 0.000 2.432 53 F HA 0.789 5.293 4.527 -0.037 0.000 0.329 53 F C 1.069 176.871 175.800 0.004 0.000 1.076 53 F CA -0.302 57.701 58.000 0.004 0.000 1.018 53 F CB 1.764 40.768 39.000 0.006 0.000 1.201 53 F HN 0.613 nan 8.300 nan 0.000 0.489 54 I N -1.011 119.668 120.570 0.182 0.000 2.934 54 I HA 0.551 4.698 4.170 -0.038 0.000 0.306 54 I C -1.345 174.840 176.117 0.114 0.000 1.110 54 I CA -1.180 60.186 61.300 0.110 0.000 1.019 54 I CB 2.201 40.229 38.000 0.048 0.000 1.227 54 I HN 0.383 nan 8.210 nan 0.000 0.434 55 K N 3.523 123.970 120.400 0.078 0.000 2.205 55 K HA 0.627 4.924 4.320 -0.038 0.000 0.279 55 K C -0.581 176.040 176.600 0.035 0.000 1.027 55 K CA -0.656 55.672 56.287 0.069 0.000 0.932 55 K CB 2.110 34.649 32.500 0.065 0.000 1.032 55 K HN 0.615 nan 8.250 nan 0.000 0.466 56 V N -0.442 119.493 119.914 0.036 0.000 3.102 56 V HA 0.558 4.655 4.120 -0.038 0.000 0.312 56 V C -0.727 175.347 176.094 -0.034 0.000 1.135 56 V CA -1.376 60.918 62.300 -0.010 0.000 1.022 56 V CB 1.925 33.758 31.823 0.015 0.000 1.056 56 V HN 0.678 nan 8.190 nan 0.000 0.436 57 R N 1.611 122.021 120.500 -0.149 0.000 2.265 57 R HA 0.478 4.795 4.340 -0.038 0.000 0.319 57 R C -0.659 175.616 176.300 -0.043 0.000 1.006 57 R CA -0.406 55.539 56.100 -0.259 0.000 0.880 57 R CB 1.667 31.473 30.300 -0.822 0.000 1.077 57 R HN 0.894 nan 8.270 nan 0.000 0.454 58 Q N 3.436 123.258 119.800 0.037 0.000 2.340 58 Q HA 0.209 4.526 4.340 -0.038 0.000 0.259 58 Q C -1.480 174.479 176.000 -0.068 0.000 0.964 58 Q CA -0.510 55.320 55.803 0.045 0.000 0.900 58 Q CB 0.727 29.509 28.738 0.073 0.000 1.228 58 Q HN 0.499 nan 8.270 nan 0.000 0.449 59 Y N 2.423 122.794 120.300 0.118 0.000 2.331 59 Y HA 0.307 4.834 4.550 -0.039 0.000 0.338 59 Y C -0.139 175.805 175.900 0.073 0.000 0.992 59 Y CA -0.751 57.415 58.100 0.110 0.000 1.121 59 Y CB 1.312 39.820 38.460 0.080 0.000 1.184 59 Y HN 0.573 nan 8.280 nan 0.000 0.469 60 D N 1.871 122.381 120.400 0.184 0.000 2.277 60 D HA 0.144 4.761 4.640 -0.038 0.000 0.250 60 D C -0.208 176.160 176.300 0.112 0.000 1.032 60 D CA -0.471 53.602 54.000 0.120 0.000 0.947 60 D CB 1.348 42.194 40.800 0.076 0.000 1.159 60 D HN 0.599 nan 8.370 nan 0.000 0.460 61 Q N 0.161 120.009 119.800 0.080 0.000 2.452 61 Q HA -0.171 4.146 4.340 -0.038 0.000 0.318 61 Q C -1.005 175.033 176.000 0.063 0.000 1.386 61 Q CA 0.255 56.095 55.803 0.062 0.000 0.872 61 Q CB -0.617 28.153 28.738 0.053 0.000 1.151 61 Q HN 0.333 nan 8.270 nan 0.000 0.417 62 I N 1.751 122.359 120.570 0.064 0.000 2.353 62 I HA 0.218 4.365 4.170 -0.038 0.000 0.293 62 I C 0.394 176.527 176.117 0.028 0.000 0.992 62 I CA -0.622 60.705 61.300 0.045 0.000 1.268 62 I CB 1.170 39.195 38.000 0.042 0.000 1.387 62 I HN 0.167 nan 8.210 nan 0.000 0.478 63 L N 7.470 128.703 121.223 0.017 0.000 2.360 63 L HA 0.399 4.716 4.340 -0.038 0.000 0.276 63 L C -0.007 176.867 176.870 0.007 0.000 1.121 63 L CA 0.482 55.330 54.840 0.013 0.000 0.845 63 L CB 0.418 42.483 42.059 0.010 0.000 1.143 63 L HN 0.433 nan 8.230 nan 0.000 0.452 64 I N 2.504 123.082 120.570 0.012 0.000 2.644 64 I HA 0.348 4.495 4.170 -0.038 0.000 0.291 64 I C -1.073 175.056 176.117 0.020 0.000 1.180 64 I CA -0.430 60.876 61.300 0.011 0.000 1.040 64 I CB 1.840 39.845 38.000 0.009 0.000 1.255 64 I HN 0.665 nan 8.210 nan 0.000 0.422 65 E N 7.660 127.872 120.200 0.020 0.000 2.166 65 E HA 0.572 4.899 4.350 -0.038 0.000 0.275 65 E C -1.558 175.066 176.600 0.040 0.000 0.941 65 E CA -0.696 55.724 56.400 0.033 0.000 0.784 65 E CB 1.571 31.284 29.700 0.023 0.000 1.115 65 E HN 0.577 nan 8.360 nan 0.000 0.399 66 I N 4.492 125.101 120.570 0.065 0.000 2.439 66 I HA 0.173 4.320 4.170 -0.038 0.000 0.285 66 I C -0.200 175.970 176.117 0.088 0.000 1.021 66 I CA -0.790 60.543 61.300 0.053 0.000 1.091 66 I CB 1.622 39.640 38.000 0.030 0.000 1.242 66 I HN 0.776 nan 8.210 nan 0.000 0.439 67 C N 6.003 125.345 119.300 0.069 0.000 4.028 67 C HA -0.187 4.250 4.460 -0.038 0.000 0.300 67 C C 1.665 176.761 174.990 0.176 0.000 1.399 67 C CA 0.831 59.904 59.018 0.091 0.000 2.051 67 C CB -2.297 25.480 27.740 0.061 0.000 1.318 67 C HN 1.370 nan 8.230 nan 0.000 0.696 68 G N -0.096 108.773 108.800 0.115 0.000 2.184 68 G HA2 -0.244 3.693 3.960 -0.038 0.000 0.264 68 G HA3 -0.244 3.693 3.960 -0.038 0.000 0.264 68 G C -0.035 174.863 174.900 -0.003 0.000 0.975 68 G CA 0.676 45.810 45.100 0.057 0.000 0.642 68 G HN 1.016 nan 8.290 nan 0.000 0.536 69 H N 0.873 119.945 119.070 0.003 0.000 2.488 69 H HA 0.368 4.901 4.556 -0.037 0.000 0.322 69 H C 0.169 175.499 175.328 0.003 0.000 1.078 69 H CA -0.447 55.603 56.048 0.003 0.000 1.260 69 H CB 1.044 30.808 29.762 0.004 0.000 1.425 69 H HN 0.195 nan 8.280 nan 0.000 0.471 70 K N 1.839 122.284 120.400 0.075 0.000 2.249 70 K HA 0.546 4.843 4.320 -0.038 0.000 0.280 70 K C -0.474 176.160 176.600 0.058 0.000 1.033 70 K CA -0.417 55.899 56.287 0.049 0.000 0.946 70 K CB 1.254 33.766 32.500 0.019 0.000 1.005 70 K HN 0.594 nan 8.250 nan 0.000 0.469 71 A N 3.264 126.111 122.820 0.045 0.000 2.515 71 A HA 0.744 5.041 4.320 -0.038 0.000 0.296 71 A C -1.100 176.502 177.584 0.030 0.000 1.094 71 A CA -0.835 51.225 52.037 0.038 0.000 0.718 71 A CB 1.034 20.056 19.000 0.037 0.000 1.307 71 A HN 0.681 nan 8.150 nan 0.000 0.408 72 I N 1.263 121.850 120.570 0.029 0.000 2.529 72 I HA 0.625 4.772 4.170 -0.038 0.000 0.284 72 I C 0.346 176.483 176.117 0.033 0.000 1.088 72 I CA -0.165 61.153 61.300 0.029 0.000 1.062 72 I CB 1.869 39.886 38.000 0.027 0.000 1.218 72 I HN 0.971 nan 8.210 nan 0.000 0.442 73 G N 3.218 112.041 108.800 0.038 0.000 2.561 73 G HA2 0.385 4.322 3.960 -0.038 0.000 0.310 73 G HA3 0.385 4.322 3.960 -0.038 0.000 0.310 73 G C -1.245 173.689 174.900 0.057 0.000 1.292 73 G CA -0.427 44.699 45.100 0.043 0.000 0.811 73 G HN 0.256 nan 8.290 nan 0.000 0.482 74 T N 0.393 114.982 114.554 0.058 0.000 2.851 74 T HA 0.507 4.834 4.350 -0.038 0.000 0.298 74 T C -0.312 174.436 174.700 0.079 0.000 0.977 74 T CA 0.087 62.234 62.100 0.078 0.000 1.126 74 T CB 1.221 70.129 68.868 0.067 0.000 0.916 74 T HN 0.506 nan 8.240 nan 0.000 0.529 75 V N 5.353 125.336 119.914 0.114 0.000 2.483 75 V HA 0.421 4.518 4.120 -0.038 0.000 0.297 75 V C -0.209 175.978 176.094 0.155 0.000 1.027 75 V CA -0.876 61.484 62.300 0.100 0.000 0.855 75 V CB 1.559 33.422 31.823 0.067 0.000 0.995 75 V HN 0.715 nan 8.190 nan 0.000 0.424 76 L N 4.984 126.270 121.223 0.105 0.000 2.343 76 L HA 0.738 5.055 4.340 -0.038 0.000 0.275 76 L C -0.608 176.309 176.870 0.078 0.000 1.056 76 L CA -0.838 54.065 54.840 0.105 0.000 0.804 76 L CB 1.771 43.867 42.059 0.062 0.000 1.203 76 L HN 0.320 nan 8.230 nan 0.000 0.440 77 V N 1.380 121.340 119.914 0.077 0.000 2.531 77 V HA 0.939 5.036 4.120 -0.038 0.000 0.301 77 V C 0.268 176.343 176.094 -0.032 0.000 1.034 77 V CA -0.234 62.078 62.300 0.020 0.000 0.865 77 V CB 1.353 33.196 31.823 0.035 0.000 0.995 77 V HN 1.025 nan 8.190 nan 0.000 0.424 78 G N 4.981 113.760 108.800 -0.035 0.000 2.321 78 G HA2 0.441 4.378 3.960 -0.038 0.000 0.296 78 G HA3 0.441 4.378 3.960 -0.038 0.000 0.296 78 G C -3.208 171.674 174.900 -0.029 0.000 1.287 78 G CA -0.565 44.510 45.100 -0.042 0.000 0.846 78 G HN 0.405 nan 8.290 nan 0.000 0.508 79 P HA 0.208 nan 4.420 nan 0.000 0.235 79 P C 0.055 177.346 177.300 -0.016 0.000 1.765 79 P CA 0.387 63.477 63.100 -0.018 0.000 1.034 79 P CB 0.004 31.696 31.700 -0.013 0.000 1.984 80 T N 1.749 116.292 114.554 -0.018 0.000 2.882 80 T HA 0.351 4.678 4.350 -0.038 0.000 0.287 80 T C -1.395 173.294 174.700 -0.017 0.000 0.992 80 T CA -2.057 60.032 62.100 -0.018 0.000 1.076 80 T CB 0.776 69.633 68.868 -0.018 0.000 0.961 80 T HN -0.044 nan 8.240 nan 0.000 0.490 81 P HA 0.038 nan 4.420 nan 0.000 0.218 81 P C -0.128 177.164 177.300 -0.015 0.000 1.148 81 P CA 0.716 63.806 63.100 -0.016 0.000 0.822 81 P CB 0.014 31.704 31.700 -0.017 0.000 0.784 82 V N -5.664 114.241 119.914 -0.016 0.000 3.147 82 V HA 0.471 4.568 4.120 -0.038 0.000 0.306 82 V C -0.970 175.115 176.094 -0.015 0.000 1.209 82 V CA -1.460 60.831 62.300 -0.014 0.000 1.023 82 V CB 1.810 33.625 31.823 -0.013 0.000 1.059 82 V HN -0.261 nan 8.190 nan 0.000 0.435 83 N N 2.048 120.740 118.700 -0.014 0.000 2.483 83 N HA 0.469 5.186 4.740 -0.038 0.000 0.264 83 N C -0.765 174.738 175.510 -0.013 0.000 1.197 83 N CA 0.356 53.398 53.050 -0.014 0.000 0.927 83 N CB 1.001 39.480 38.487 -0.014 0.000 1.065 83 N HN 0.733 nan 8.380 nan 0.000 0.461 84 I N 3.210 123.773 120.570 -0.012 0.000 2.466 84 I HA 0.271 4.418 4.170 -0.038 0.000 0.289 84 I C -0.416 175.696 176.117 -0.008 0.000 1.026 84 I CA -0.763 60.530 61.300 -0.012 0.000 1.078 84 I CB 1.751 39.742 38.000 -0.015 0.000 1.249 84 I HN 0.156 nan 8.210 nan 0.000 0.429 85 I N 5.649 126.213 120.570 -0.009 0.000 2.297 85 I HA 0.372 4.519 4.170 -0.038 0.000 0.291 85 I C 0.819 176.931 176.117 -0.009 0.000 1.033 85 I CA 0.011 61.307 61.300 -0.007 0.000 1.253 85 I CB 0.581 38.576 38.000 -0.008 0.000 1.396 85 I HN 0.583 nan 8.210 nan 0.000 0.476 86 G N 5.660 114.457 108.800 -0.005 0.000 2.613 86 G HA2 0.405 4.342 3.960 -0.038 0.000 0.303 86 G HA3 0.405 4.342 3.960 -0.038 0.000 0.303 86 G C 0.836 175.734 174.900 -0.004 0.000 1.312 86 G CA -0.544 44.553 45.100 -0.006 0.000 1.036 86 G HN 0.555 nan 8.290 nan 0.000 0.513 87 R N 0.116 120.614 120.500 -0.004 0.000 2.152 87 R HA -0.128 4.189 4.340 -0.038 0.000 0.232 87 R C 2.400 178.701 176.300 0.002 0.000 1.117 87 R CA 1.377 57.476 56.100 -0.003 0.000 0.981 87 R CB -0.138 30.161 30.300 -0.002 0.000 0.870 87 R HN 0.702 nan 8.270 nan 0.000 0.451 88 N N 1.253 119.958 118.700 0.007 0.000 2.205 88 N HA -0.194 4.523 4.740 -0.038 0.000 0.186 88 N C 1.507 177.024 175.510 0.012 0.000 1.015 88 N CA 1.480 54.537 53.050 0.012 0.000 0.862 88 N CB -0.222 38.276 38.487 0.019 0.000 0.986 88 N HN 0.300 nan 8.380 nan 0.000 0.429 89 L N -0.218 121.010 121.223 0.009 0.000 2.470 89 L HA 0.219 4.536 4.340 -0.038 0.000 0.219 89 L C 2.430 179.298 176.870 -0.003 0.000 1.071 89 L CA -0.020 54.824 54.840 0.008 0.000 0.850 89 L CB -0.167 41.898 42.059 0.011 0.000 1.040 89 L HN -0.023 nan 8.230 nan 0.000 0.475 90 L N 0.339 121.556 121.223 -0.010 0.000 2.079 90 L HA -0.193 4.124 4.340 -0.038 0.000 0.210 90 L C 2.850 179.706 176.870 -0.023 0.000 1.081 90 L CA 2.002 56.828 54.840 -0.024 0.000 0.752 90 L CB -1.025 41.020 42.059 -0.023 0.000 0.896 90 L HN 0.453 nan 8.230 nan 0.000 0.433 91 T N -3.461 111.086 114.554 -0.010 0.000 2.821 91 T HA -0.216 4.111 4.350 -0.038 0.000 0.267 91 T C 1.785 176.485 174.700 -0.001 0.000 1.046 91 T CA 0.913 63.009 62.100 -0.006 0.000 1.139 91 T CB -0.327 68.541 68.868 0.000 0.000 0.871 91 T HN 0.358 nan 8.240 nan 0.000 0.454 92 Q N 1.030 120.833 119.800 0.006 0.000 2.135 92 Q HA -0.018 4.299 4.340 -0.038 0.000 0.204 92 Q C 2.425 178.439 176.000 0.024 0.000 0.981 92 Q CA 1.638 57.451 55.803 0.018 0.000 0.856 92 Q CB -0.501 28.251 28.738 0.024 0.000 0.902 92 Q HN 0.856 nan 8.270 nan 0.000 0.425 93 I N -4.048 116.522 120.570 -0.001 0.000 3.793 93 I HA 0.311 4.458 4.170 -0.038 0.000 0.315 93 I C 0.817 176.890 176.117 -0.074 0.000 1.275 93 I CA 0.653 61.936 61.300 -0.028 0.000 1.214 93 I CB 0.040 37.972 38.000 -0.114 0.000 1.018 93 I HN 0.169 nan 8.210 nan 0.000 0.439 94 G N 1.409 110.187 108.800 -0.036 0.000 2.149 94 G HA2 -0.278 3.659 3.960 -0.038 0.000 0.235 94 G HA3 -0.278 3.659 3.960 -0.038 0.000 0.235 94 G C 0.147 175.017 174.900 -0.050 0.000 1.018 94 G CA 0.017 45.099 45.100 -0.028 0.000 0.728 94 G HN 0.562 nan 8.290 nan 0.000 0.508 95 C N 1.920 121.184 119.300 -0.060 0.000 2.527 95 C HA 0.840 5.277 4.460 -0.038 0.000 0.396 95 C C 1.170 176.140 174.990 -0.033 0.000 1.289 95 C CA 0.841 59.824 59.018 -0.058 0.000 2.047 95 C CB -0.191 27.511 27.740 -0.064 0.000 2.568 95 C HN 1.086 nan 8.230 nan 0.000 0.573 96 T N 4.309 118.847 114.554 -0.028 0.000 2.901 96 T HA 0.627 4.954 4.350 -0.038 0.000 0.293 96 T C -0.847 173.849 174.700 -0.007 0.000 1.084 96 T CA -0.812 61.277 62.100 -0.018 0.000 1.008 96 T CB 0.949 69.803 68.868 -0.023 0.000 1.170 96 T HN 0.590 nan 8.240 nan 0.000 0.509 97 L N 1.791 123.019 121.223 0.008 0.000 2.325 97 L HA 0.582 4.899 4.340 -0.038 0.000 0.279 97 L C 0.098 176.984 176.870 0.026 0.000 1.054 97 L CA -0.846 54.021 54.840 0.045 0.000 0.804 97 L CB 1.008 43.123 42.059 0.095 0.000 1.200 97 L HN 0.686 nan 8.230 nan 0.000 0.436 98 N N 3.288 122.027 118.700 0.064 0.000 2.336 98 N HA 0.628 5.345 4.740 -0.038 0.000 0.290 98 N C -1.317 174.268 175.510 0.125 0.000 1.058 98 N CA -0.338 52.703 53.050 -0.015 0.000 0.865 98 N CB 2.823 41.298 38.487 -0.020 0.000 1.581 98 N HN 0.420 nan 8.380 nan 0.000 0.480 99 F N 0.000 119.939 119.950 -0.018 0.000 2.286 99 F HA 0.000 4.529 4.527 0.003 0.000 0.279 99 F CA 0.000 57.991 58.000 -0.015 0.000 1.383 99 F CB 0.000 38.984 39.000 -0.026 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574