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 2fnt_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLNTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPVEICGHK AIGTVLVGPT PANIIGRNLL 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 0.000 177.309 177.300 0.016 0.000 1.155 1 P CA 0.000 63.118 63.100 0.030 0.000 0.800 1 P CB 0.000 31.720 31.700 0.033 0.000 0.726 2 Q N 0.704 120.516 119.800 0.020 0.000 2.322 2 Q HA 0.691 5.030 4.340 -0.002 0.000 0.265 2 Q C -1.210 174.802 176.000 0.019 0.000 0.985 2 Q CA -0.691 55.121 55.803 0.016 0.000 0.849 2 Q CB 1.214 29.964 28.738 0.021 0.000 1.274 2 Q HN 0.404 nan 8.270 nan 0.000 0.449 3 I N 3.992 124.568 120.570 0.009 0.000 2.382 3 I HA 0.262 4.431 4.170 -0.002 0.000 0.286 3 I C 0.417 176.532 176.117 -0.002 0.000 1.002 3 I CA -0.703 60.604 61.300 0.012 0.000 1.135 3 I CB 1.787 39.789 38.000 0.004 0.000 1.288 3 I HN 0.718 nan 8.210 nan 0.000 0.448 4 T N 3.513 118.074 114.554 0.013 0.000 2.754 4 T HA 0.453 4.802 4.350 -0.002 0.000 0.286 4 T C 0.466 175.125 174.700 -0.068 0.000 0.997 4 T CA -0.498 61.572 62.100 -0.050 0.000 0.982 4 T CB 1.223 70.086 68.868 -0.007 0.000 1.027 4 T HN 0.488 nan 8.240 nan 0.000 0.529 5 L N -0.304 120.794 121.223 -0.209 0.000 3.066 5 L HA 0.328 4.667 4.340 -0.002 0.000 0.265 5 L C 1.185 177.981 176.870 -0.123 0.000 1.232 5 L CA -0.585 54.162 54.840 -0.155 0.000 1.031 5 L CB -0.186 41.763 42.059 -0.183 0.000 1.379 5 L HN 0.771 nan 8.230 nan 0.000 0.563 6 W N 1.835 123.127 121.300 -0.014 0.000 2.363 6 W HA -0.129 4.530 4.660 -0.002 0.000 0.296 6 W C 1.406 177.917 176.519 -0.013 0.000 1.212 6 W CA 0.618 57.956 57.345 -0.013 0.000 1.260 6 W CB 0.113 29.568 29.460 -0.010 0.000 1.131 6 W HN 0.122 nan 8.180 nan 0.000 0.530 7 K N -0.118 120.413 120.400 0.218 0.000 2.346 7 K HA 0.541 4.859 4.320 -0.002 0.000 0.238 7 K C -0.314 176.323 176.600 0.063 0.000 1.039 7 K CA -1.034 55.324 56.287 0.117 0.000 0.861 7 K CB 0.917 33.476 32.500 0.098 0.000 1.278 7 K HN -0.263 nan 8.250 nan 0.000 0.460 8 R N 1.290 121.814 120.500 0.039 0.000 2.538 8 R HA 0.059 4.398 4.340 -0.002 0.000 0.282 8 R C -1.968 174.343 176.300 0.018 0.000 1.009 8 R CA -1.179 54.931 56.100 0.018 0.000 1.063 8 R CB 0.014 30.321 30.300 0.012 0.000 0.945 8 R HN 0.452 nan 8.270 nan 0.000 0.414 9 P HA 0.062 nan 4.420 nan 0.000 0.238 9 P C -0.665 176.637 177.300 0.003 0.000 1.794 9 P CA 0.198 63.301 63.100 0.005 0.000 1.088 9 P CB 0.140 31.836 31.700 -0.007 0.000 1.923 10 L N 3.560 124.788 121.223 0.008 0.000 2.326 10 L HA 0.514 4.853 4.340 -0.002 0.000 0.278 10 L C 0.838 177.712 176.870 0.007 0.000 1.092 10 L CA -0.820 54.023 54.840 0.006 0.000 0.810 10 L CB 1.459 43.522 42.059 0.007 0.000 1.153 10 L HN 0.124 nan 8.230 nan 0.000 0.439 11 V N -0.889 119.028 119.914 0.005 0.000 2.841 11 V HA 0.538 4.657 4.120 -0.002 0.000 0.310 11 V C 0.074 176.173 176.094 0.007 0.000 1.090 11 V CA -0.788 61.517 62.300 0.008 0.000 0.930 11 V CB 1.637 33.464 31.823 0.007 0.000 1.014 11 V HN 0.796 nan 8.190 nan 0.000 0.425 12 T N 2.926 117.486 114.554 0.010 0.000 2.888 12 T HA 0.575 4.924 4.350 -0.002 0.000 0.301 12 T C 0.003 174.709 174.700 0.009 0.000 1.001 12 T CA 0.158 62.262 62.100 0.008 0.000 1.147 12 T CB 0.306 69.180 68.868 0.009 0.000 0.931 12 T HN 1.479 nan 8.240 nan 0.000 0.541 13 I N -0.228 120.345 120.570 0.005 0.000 2.603 13 I HA 0.758 4.927 4.170 -0.002 0.000 0.300 13 I C -0.355 175.762 176.117 0.000 0.000 1.017 13 I CA -1.577 59.726 61.300 0.005 0.000 1.098 13 I CB 2.196 40.197 38.000 0.001 0.000 1.279 13 I HN 0.660 nan 8.210 nan 0.000 0.437 14 R N 5.996 126.497 120.500 0.001 0.000 2.480 14 R HA 0.718 5.057 4.340 -0.002 0.000 0.306 14 R C -1.850 174.446 176.300 -0.008 0.000 0.958 14 R CA -0.640 55.458 56.100 -0.004 0.000 0.861 14 R CB 1.616 31.916 30.300 -0.001 0.000 1.171 14 R HN 0.850 nan 8.270 nan 0.000 0.445 15 I N 5.355 125.915 120.570 -0.018 0.000 2.439 15 I HA 0.313 4.482 4.170 -0.002 0.000 0.283 15 I C 0.938 177.038 176.117 -0.028 0.000 1.023 15 I CA -0.253 61.032 61.300 -0.025 0.000 1.100 15 I CB 1.721 39.697 38.000 -0.040 0.000 1.238 15 I HN 1.058 nan 8.210 nan 0.000 0.445 16 G N 4.992 113.779 108.800 -0.021 0.000 2.634 16 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.318 16 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.318 16 G C 0.909 175.799 174.900 -0.016 0.000 1.207 16 G CA 0.439 45.528 45.100 -0.019 0.000 0.987 16 G HN 0.899 nan 8.290 nan 0.000 0.547 17 G N 0.194 108.983 108.800 -0.018 0.000 3.141 17 G HA2 0.450 4.409 3.960 -0.002 0.000 0.218 17 G HA3 0.450 4.409 3.960 -0.002 0.000 0.218 17 G C 0.593 175.483 174.900 -0.016 0.000 1.170 17 G CA 0.943 46.034 45.100 -0.014 0.000 0.769 17 G HN 0.663 nan 8.290 nan 0.000 0.546 18 Q N 0.156 119.943 119.800 -0.020 0.000 2.316 18 Q HA 0.549 4.888 4.340 -0.002 0.000 0.264 18 Q C -0.648 175.341 176.000 -0.018 0.000 0.987 18 Q CA -0.442 55.347 55.803 -0.022 0.000 0.852 18 Q CB 2.384 31.102 28.738 -0.032 0.000 1.287 18 Q HN 0.140 nan 8.270 nan 0.000 0.448 19 L N 2.665 123.879 121.223 -0.015 0.000 2.325 19 L HA 0.576 4.915 4.340 -0.002 0.000 0.279 19 L C -0.129 176.733 176.870 -0.013 0.000 1.054 19 L CA -0.678 54.155 54.840 -0.011 0.000 0.804 19 L CB 0.790 42.844 42.059 -0.007 0.000 1.200 19 L HN 0.364 nan 8.230 nan 0.000 0.436 20 K N 1.517 121.910 120.400 -0.011 0.000 2.469 20 K HA 0.508 4.827 4.320 -0.002 0.000 0.254 20 K C -0.559 176.037 176.600 -0.007 0.000 0.939 20 K CA -0.601 55.679 56.287 -0.011 0.000 0.812 20 K CB 2.091 34.582 32.500 -0.016 0.000 1.301 20 K HN 0.627 nan 8.250 nan 0.000 0.433 21 E N 0.735 120.931 120.200 -0.006 0.000 2.229 21 E HA 0.608 4.957 4.350 -0.002 0.000 0.283 21 E C -0.810 175.787 176.600 -0.005 0.000 1.030 21 E CA -0.644 55.754 56.400 -0.004 0.000 0.836 21 E CB 1.348 31.047 29.700 -0.002 0.000 1.068 21 E HN 0.640 nan 8.360 nan 0.000 0.401 22 A N 1.881 124.699 122.820 -0.004 0.000 2.539 22 A HA 0.729 5.048 4.320 -0.002 0.000 0.296 22 A C -1.155 176.426 177.584 -0.005 0.000 1.073 22 A CA -0.619 51.415 52.037 -0.005 0.000 0.700 22 A CB 1.588 20.584 19.000 -0.006 0.000 1.296 22 A HN 1.075 nan 8.150 nan 0.000 0.405 23 L N 1.829 123.048 121.223 -0.007 0.000 2.275 23 L HA 0.529 4.868 4.340 -0.002 0.000 0.288 23 L C -0.667 176.196 176.870 -0.011 0.000 1.046 23 L CA -0.261 54.574 54.840 -0.008 0.000 0.805 23 L CB 0.675 42.728 42.059 -0.010 0.000 1.193 23 L HN 0.590 nan 8.230 nan 0.000 0.426 24 L N 5.656 126.872 121.223 -0.012 0.000 2.456 24 L HA 0.223 4.562 4.340 -0.002 0.000 0.277 24 L C 0.156 177.015 176.870 -0.019 0.000 1.124 24 L CA 0.313 55.143 54.840 -0.017 0.000 0.880 24 L CB -0.219 41.828 42.059 -0.020 0.000 1.192 24 L HN 0.719 nan 8.230 nan 0.000 0.463 25 N N 1.392 120.081 118.700 -0.018 0.000 2.626 25 N HA 0.106 4.845 4.740 -0.002 0.000 0.249 25 N C 1.054 176.552 175.510 -0.019 0.000 1.021 25 N CA -0.236 52.801 53.050 -0.020 0.000 0.886 25 N CB 1.022 39.497 38.487 -0.020 0.000 1.149 25 N HN 0.622 nan 8.380 nan 0.000 0.517 26 T N -0.649 113.893 114.554 -0.021 0.000 3.035 26 T HA -0.007 4.341 4.350 -0.002 0.000 0.268 26 T C 1.633 176.323 174.700 -0.017 0.000 1.109 26 T CA 0.728 62.818 62.100 -0.016 0.000 1.119 26 T CB -0.021 68.838 68.868 -0.015 0.000 0.900 26 T HN 0.416 nan 8.240 nan 0.000 0.503 27 G N 0.576 109.362 108.800 -0.022 0.000 2.985 27 G HA2 0.507 4.466 3.960 -0.002 0.000 0.209 27 G HA3 0.507 4.466 3.960 -0.002 0.000 0.209 27 G C 0.387 175.272 174.900 -0.025 0.000 1.165 27 G CA 0.019 45.104 45.100 -0.024 0.000 0.776 27 G HN 0.818 nan 8.290 nan 0.000 0.541 28 A N 0.280 123.087 122.820 -0.022 0.000 2.288 28 A HA 0.550 4.869 4.320 -0.002 0.000 0.320 28 A C 0.613 178.190 177.584 -0.011 0.000 1.217 28 A CA -0.527 51.498 52.037 -0.021 0.000 0.840 28 A CB 1.019 20.007 19.000 -0.020 0.000 1.179 28 A HN 0.039 nan 8.150 nan 0.000 0.504 29 D N 0.855 121.250 120.400 -0.008 0.000 2.183 29 D HA -0.031 4.608 4.640 -0.002 0.000 0.203 29 D C -0.127 176.177 176.300 0.006 0.000 0.969 29 D CA 1.479 55.479 54.000 0.001 0.000 0.842 29 D CB 0.272 41.076 40.800 0.007 0.000 0.957 29 D HN 0.611 nan 8.370 nan 0.000 0.484 30 D N -0.465 119.939 120.400 0.006 0.000 2.423 30 D HA 0.264 4.903 4.640 -0.002 0.000 0.235 30 D C -0.344 175.962 176.300 0.011 0.000 1.011 30 D CA -0.341 53.668 54.000 0.015 0.000 0.963 30 D CB 1.741 42.555 40.800 0.023 0.000 1.349 30 D HN -0.277 nan 8.370 nan 0.000 0.508 31 T N 0.526 115.091 114.554 0.018 0.000 2.799 31 T HA 0.494 4.843 4.350 -0.002 0.000 0.286 31 T C -0.186 174.526 174.700 0.021 0.000 0.973 31 T CA -0.462 61.647 62.100 0.015 0.000 1.035 31 T CB 0.927 69.805 68.868 0.017 0.000 0.932 31 T HN 0.065 nan 8.240 nan 0.000 0.469 32 V N 5.123 125.044 119.914 0.011 0.000 2.569 32 V HA 0.546 4.665 4.120 -0.002 0.000 0.301 32 V C -0.600 175.495 176.094 0.002 0.000 1.044 32 V CA -0.869 61.438 62.300 0.012 0.000 0.874 32 V CB 1.512 33.338 31.823 0.005 0.000 1.002 32 V HN 0.720 nan 8.190 nan 0.000 0.424 33 L N 3.670 124.894 121.223 0.001 0.000 2.354 33 L HA 0.733 5.072 4.340 -0.002 0.000 0.264 33 L C -0.131 176.730 176.870 -0.015 0.000 1.008 33 L CA -0.784 54.049 54.840 -0.011 0.000 0.819 33 L CB 2.562 44.609 42.059 -0.021 0.000 1.339 33 L HN 0.854 nan 8.230 nan 0.000 0.420 34 E N -0.044 120.144 120.200 -0.020 0.000 2.227 34 E HA 0.359 4.708 4.350 -0.002 0.000 0.268 34 E C -1.089 175.491 176.600 -0.033 0.000 0.990 34 E CA -0.809 55.577 56.400 -0.024 0.000 0.856 34 E CB 1.055 30.743 29.700 -0.019 0.000 1.159 34 E HN 0.475 nan 8.360 nan 0.000 0.401 35 E N 1.190 121.368 120.200 -0.038 0.000 2.596 35 E HA -0.244 4.105 4.350 -0.002 0.000 0.154 35 E C -0.334 176.232 176.600 -0.055 0.000 1.849 35 E CA 0.210 56.584 56.400 -0.044 0.000 0.629 35 E CB -0.415 29.265 29.700 -0.033 0.000 1.066 35 E HN 0.602 nan 8.360 nan 0.000 0.334 36 M N 0.142 119.696 119.600 -0.077 0.000 2.817 36 M HA 0.006 4.485 4.480 -0.002 0.000 0.228 36 M C 0.727 176.945 176.300 -0.137 0.000 1.644 36 M CA 1.597 56.832 55.300 -0.108 0.000 1.177 36 M CB -0.499 32.019 32.600 -0.136 0.000 1.302 36 M HN 0.600 nan 8.290 nan 0.000 0.565 37 N N 2.079 120.685 118.700 -0.157 0.000 2.472 37 N HA -0.155 4.584 4.740 -0.002 0.000 0.294 37 N C -0.927 174.441 175.510 -0.237 0.000 1.496 37 N CA 0.881 53.837 53.050 -0.158 0.000 0.716 37 N CB -2.051 36.388 38.487 -0.080 0.000 0.993 37 N HN 0.392 nan 8.380 nan 0.000 0.470 38 L N 1.873 122.850 121.223 -0.409 0.000 2.350 38 L HA 0.832 5.171 4.340 -0.002 0.000 0.260 38 L C -1.900 174.835 176.870 -0.225 0.000 1.015 38 L CA -1.858 52.700 54.840 -0.471 0.000 0.821 38 L CB 2.438 43.914 42.059 -0.971 0.000 1.370 38 L HN 0.589 nan 8.230 nan 0.000 0.416 39 P HA 0.399 nan 4.420 nan 0.000 0.277 39 P C -0.084 177.335 177.300 0.198 0.000 1.240 39 P CA 0.239 63.378 63.100 0.065 0.000 0.798 39 P CB 1.359 33.081 31.700 0.037 0.000 0.979 40 G N 1.134 110.069 108.800 0.225 0.000 2.685 40 G HA2 -0.098 3.861 3.960 -0.002 0.000 0.387 40 G HA3 -0.098 3.861 3.960 -0.002 0.000 0.387 40 G C -0.708 174.368 174.900 0.293 0.000 1.324 40 G CA -0.372 44.862 45.100 0.223 0.000 0.878 40 G HN 0.904 nan 8.290 nan 0.000 0.527 41 K N -0.239 120.254 120.400 0.155 0.000 2.168 41 K HA 0.596 4.915 4.320 -0.002 0.000 0.258 41 K C 0.214 176.825 176.600 0.017 0.000 1.010 41 K CA 0.053 56.352 56.287 0.019 0.000 0.929 41 K CB 1.149 33.608 32.500 -0.069 0.000 0.998 41 K HN 1.252 nan 8.250 nan 0.000 0.479 42 W N 0.259 121.419 121.300 -0.233 0.000 3.167 42 W HA 0.443 5.103 4.660 -0.001 0.000 0.324 42 W C -1.659 174.708 176.519 -0.254 0.000 1.230 42 W CA -1.067 56.008 57.345 -0.450 0.000 1.184 42 W CB 0.765 29.623 29.460 -1.002 0.000 1.414 42 W HN 0.720 nan 8.180 nan 0.000 0.551 43 K N 1.223 121.643 120.400 0.034 0.000 2.371 43 K HA 0.655 4.974 4.320 -0.002 0.000 0.251 43 K C -2.917 173.821 176.600 0.229 0.000 0.934 43 K CA -1.979 54.307 56.287 -0.001 0.000 0.798 43 K CB 2.427 34.895 32.500 -0.053 0.000 1.204 43 K HN -0.094 nan 8.250 nan 0.000 0.427 44 P HA 0.067 nan 4.420 nan 0.000 0.269 44 P C -1.216 176.153 177.300 0.115 0.000 1.209 44 P CA -0.221 63.013 63.100 0.222 0.000 0.776 44 P CB 0.608 32.420 31.700 0.188 0.000 0.876 45 K N 1.908 122.369 120.400 0.102 0.000 2.532 45 K HA 0.550 4.868 4.320 -0.002 0.000 0.265 45 K C -1.319 175.338 176.600 0.095 0.000 0.948 45 K CA -0.734 55.604 56.287 0.084 0.000 0.842 45 K CB 1.310 33.859 32.500 0.081 0.000 1.392 45 K HN 0.287 nan 8.250 nan 0.000 0.436 46 M N 4.684 124.351 119.600 0.113 0.000 2.364 46 M HA 0.464 4.943 4.480 -0.002 0.000 0.334 46 M C -0.316 176.162 176.300 0.296 0.000 1.107 46 M CA -0.743 54.673 55.300 0.193 0.000 0.988 46 M CB 0.882 33.559 32.600 0.128 0.000 1.673 46 M HN 0.607 nan 8.290 nan 0.000 0.441 47 I N -0.570 120.177 120.570 0.293 0.000 2.730 47 I HA 0.993 5.162 4.170 -0.002 0.000 0.298 47 I C -0.223 175.781 176.117 -0.188 0.000 1.089 47 I CA -0.783 60.595 61.300 0.129 0.000 1.041 47 I CB 2.426 40.449 38.000 0.038 0.000 1.235 47 I HN 0.632 nan 8.210 nan 0.000 0.423 48 G N 2.097 110.524 108.800 -0.623 0.000 2.473 48 G HA2 0.847 4.806 3.960 -0.002 0.000 0.321 48 G HA3 0.847 4.806 3.960 -0.002 0.000 0.321 48 G C -0.759 173.807 174.900 -0.557 0.000 1.200 48 G CA -0.632 43.705 45.100 -1.271 0.000 0.963 48 G HN 1.154 nan 8.290 nan 0.000 0.483 49 G N -0.681 107.851 108.800 -0.446 0.000 2.634 49 G HA2 0.426 4.385 3.960 -0.002 0.000 0.309 49 G HA3 0.426 4.385 3.960 -0.002 0.000 0.309 49 G C -0.823 173.976 174.900 -0.169 0.000 1.299 49 G CA -0.908 44.053 45.100 -0.231 0.000 0.798 49 G HN 0.573 nan 8.290 nan 0.000 0.490 50 I N 1.799 122.308 120.570 -0.102 0.000 2.828 50 I HA 0.231 4.400 4.170 -0.002 0.000 0.292 50 I C 1.708 177.792 176.117 -0.056 0.000 1.206 50 I CA 2.445 63.707 61.300 -0.064 0.000 1.420 50 I CB -0.120 37.852 38.000 -0.046 0.000 1.368 50 I HN 1.523 nan 8.210 nan 0.000 0.556 51 G N 4.153 112.932 108.800 -0.035 0.000 2.284 51 G HA2 -0.033 3.926 3.960 -0.002 0.000 0.216 51 G HA3 -0.033 3.926 3.960 -0.002 0.000 0.216 51 G C 0.524 175.427 174.900 0.006 0.000 1.009 51 G CA -0.041 45.051 45.100 -0.013 0.000 0.625 51 G HN 1.573 nan 8.290 nan 0.000 0.501 52 G N -1.132 107.653 108.800 -0.025 0.000 2.250 52 G HA2 0.451 4.410 3.960 -0.002 0.000 0.252 52 G HA3 0.451 4.410 3.960 -0.002 0.000 0.252 52 G C -0.904 173.949 174.900 -0.077 0.000 1.325 52 G CA -0.117 45.015 45.100 0.053 0.000 1.091 52 G HN 1.040 nan 8.290 nan 0.000 0.476 53 F N 0.826 120.778 119.950 0.004 0.000 2.507 53 F HA 0.817 5.343 4.527 -0.002 0.000 0.327 53 F C 0.930 176.733 175.800 0.005 0.000 1.068 53 F CA -0.532 57.471 58.000 0.005 0.000 0.965 53 F CB 1.893 40.897 39.000 0.007 0.000 1.192 53 F HN 0.625 nan 8.300 nan 0.000 0.476 54 I N -0.378 120.288 120.570 0.161 0.000 2.740 54 I HA 0.673 4.842 4.170 -0.002 0.000 0.303 54 I C -1.059 175.129 176.117 0.119 0.000 1.044 54 I CA -1.345 60.020 61.300 0.108 0.000 1.064 54 I CB 1.995 40.023 38.000 0.047 0.000 1.249 54 I HN 0.299 nan 8.210 nan 0.000 0.433 55 K N 3.981 124.430 120.400 0.082 0.000 2.234 55 K HA 0.648 4.967 4.320 -0.002 0.000 0.282 55 K C -0.832 175.793 176.600 0.042 0.000 1.039 55 K CA -0.382 55.946 56.287 0.069 0.000 0.928 55 K CB 1.182 33.714 32.500 0.053 0.000 1.039 55 K HN 0.674 nan 8.250 nan 0.000 0.470 56 V N 0.756 120.698 119.914 0.046 0.000 3.141 56 V HA 0.671 4.790 4.120 -0.002 0.000 0.312 56 V C -0.821 175.281 176.094 0.013 0.000 1.157 56 V CA -1.193 61.120 62.300 0.021 0.000 1.041 56 V CB 1.939 33.785 31.823 0.040 0.000 1.071 56 V HN 0.708 nan 8.190 nan 0.000 0.441 57 R N 1.476 121.949 120.500 -0.045 0.000 2.346 57 R HA 0.492 4.831 4.340 -0.002 0.000 0.311 57 R C -0.620 175.677 176.300 -0.006 0.000 0.983 57 R CA -0.441 55.603 56.100 -0.094 0.000 0.880 57 R CB 1.692 31.697 30.300 -0.493 0.000 1.100 57 R HN 0.886 nan 8.270 nan 0.000 0.453 58 Q N 3.389 123.201 119.800 0.020 0.000 2.331 58 Q HA 0.215 4.554 4.340 -0.002 0.000 0.257 58 Q C -1.475 174.513 176.000 -0.020 0.000 0.957 58 Q CA -0.427 55.406 55.803 0.051 0.000 0.923 58 Q CB 0.736 29.513 28.738 0.065 0.000 1.212 58 Q HN 0.515 nan 8.270 nan 0.000 0.443 59 Y N 2.071 122.443 120.300 0.119 0.000 2.377 59 Y HA 0.356 4.906 4.550 -0.001 0.000 0.339 59 Y C -0.222 175.724 175.900 0.076 0.000 1.011 59 Y CA -0.786 57.384 58.100 0.116 0.000 1.093 59 Y CB 1.664 40.178 38.460 0.090 0.000 1.201 59 Y HN 0.594 nan 8.280 nan 0.000 0.455 60 D N 1.952 122.477 120.400 0.209 0.000 2.272 60 D HA 0.208 4.847 4.640 -0.002 0.000 0.247 60 D C -0.448 175.918 176.300 0.111 0.000 0.990 60 D CA -0.244 53.833 54.000 0.127 0.000 0.931 60 D CB 1.271 42.122 40.800 0.085 0.000 1.195 60 D HN 0.474 nan 8.370 nan 0.000 0.477 61 Q N 0.133 119.980 119.800 0.078 0.000 2.463 61 Q HA -0.162 4.177 4.340 -0.002 0.000 0.299 61 Q C -0.603 175.431 176.000 0.056 0.000 1.353 61 Q CA 0.642 56.480 55.803 0.059 0.000 0.828 61 Q CB -1.231 27.539 28.738 0.053 0.000 1.157 61 Q HN 0.414 nan 8.270 nan 0.000 0.436 62 I N 1.336 121.938 120.570 0.054 0.000 2.331 62 I HA 0.289 4.458 4.170 -0.002 0.000 0.292 62 I C -1.943 174.186 176.117 0.020 0.000 0.998 62 I CA -2.395 58.925 61.300 0.032 0.000 1.267 62 I CB 1.052 39.065 38.000 0.021 0.000 1.386 62 I HN -0.152 nan 8.210 nan 0.000 0.476 63 P HA 0.213 nan 4.420 nan 0.000 0.276 63 P C -0.743 176.561 177.300 0.006 0.000 1.235 63 P CA -0.113 62.993 63.100 0.011 0.000 0.772 63 P CB 0.840 32.545 31.700 0.009 0.000 0.871 64 V N 3.262 123.184 119.914 0.012 0.000 2.525 64 V HA 0.260 4.379 4.120 -0.002 0.000 0.299 64 V C 0.065 176.172 176.094 0.021 0.000 1.034 64 V CA -0.641 61.666 62.300 0.011 0.000 0.863 64 V CB 2.011 33.840 31.823 0.010 0.000 0.999 64 V HN 0.439 nan 8.190 nan 0.000 0.423 65 E N 4.696 124.907 120.200 0.019 0.000 2.167 65 E HA 0.520 4.869 4.350 -0.002 0.000 0.284 65 E C -1.213 175.410 176.600 0.039 0.000 1.016 65 E CA -0.285 56.133 56.400 0.031 0.000 0.817 65 E CB 1.371 31.084 29.700 0.020 0.000 1.080 65 E HN 0.617 nan 8.360 nan 0.000 0.397 66 I N 3.242 123.851 120.570 0.065 0.000 2.493 66 I HA 0.129 4.298 4.170 -0.002 0.000 0.279 66 I C -0.024 176.162 176.117 0.114 0.000 1.045 66 I CA -0.700 60.636 61.300 0.060 0.000 1.106 66 I CB 1.106 39.125 38.000 0.031 0.000 1.216 66 I HN 0.560 nan 8.210 nan 0.000 0.459 67 C N 4.776 124.133 119.300 0.095 0.000 4.235 67 C HA -0.149 4.310 4.460 -0.002 0.000 0.301 67 C C 1.666 176.780 174.990 0.206 0.000 1.409 67 C CA 0.598 59.696 59.018 0.133 0.000 2.024 67 C CB -2.548 25.266 27.740 0.124 0.000 1.286 67 C HN 1.327 nan 8.230 nan 0.000 0.746 68 G N -1.207 107.654 108.800 0.102 0.000 2.184 68 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.264 68 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.264 68 G C -0.292 174.559 174.900 -0.081 0.000 0.975 68 G CA 0.825 45.926 45.100 0.002 0.000 0.642 68 G HN 0.910 nan 8.290 nan 0.000 0.536 69 H N 0.489 119.561 119.070 0.003 0.000 2.458 69 H HA 0.662 5.217 4.556 -0.002 0.000 0.330 69 H C 0.558 175.888 175.328 0.003 0.000 1.111 69 H CA 0.569 56.619 56.048 0.003 0.000 1.245 69 H CB 1.251 31.015 29.762 0.004 0.000 1.456 69 H HN 0.515 nan 8.280 nan 0.000 0.488 70 K N 1.889 122.346 120.400 0.095 0.000 2.268 70 K HA 0.699 5.017 4.320 -0.002 0.000 0.276 70 K C -0.148 176.488 176.600 0.060 0.000 1.080 70 K CA -0.374 55.947 56.287 0.057 0.000 0.910 70 K CB 0.236 32.752 32.500 0.027 0.000 1.163 70 K HN 0.808 nan 8.250 nan 0.000 0.465 71 A N 2.360 125.212 122.820 0.053 0.000 2.303 71 A HA 0.861 5.180 4.320 -0.002 0.000 0.317 71 A C -0.349 177.254 177.584 0.031 0.000 1.149 71 A CA -0.687 51.374 52.037 0.040 0.000 0.822 71 A CB 0.629 19.648 19.000 0.033 0.000 1.131 71 A HN 0.974 nan 8.150 nan 0.000 0.493 72 I N 1.415 122.002 120.570 0.029 0.000 2.548 72 I HA 0.669 4.838 4.170 -0.002 0.000 0.287 72 I C -0.040 176.095 176.117 0.031 0.000 1.103 72 I CA 0.395 61.712 61.300 0.028 0.000 1.049 72 I CB 1.313 39.329 38.000 0.026 0.000 1.232 72 I HN 0.993 nan 8.210 nan 0.000 0.429 73 G N 4.863 113.684 108.800 0.036 0.000 2.435 73 G HA2 0.227 4.186 3.960 -0.002 0.000 0.296 73 G HA3 0.227 4.186 3.960 -0.002 0.000 0.296 73 G C -1.262 173.671 174.900 0.054 0.000 1.240 73 G CA -0.404 44.721 45.100 0.041 0.000 0.872 73 G HN 0.416 nan 8.290 nan 0.000 0.480 74 T N 0.527 115.115 114.554 0.057 0.000 2.851 74 T HA 0.508 4.857 4.350 -0.002 0.000 0.298 74 T C -0.239 174.508 174.700 0.078 0.000 0.977 74 T CA 0.079 62.226 62.100 0.078 0.000 1.126 74 T CB 1.229 70.138 68.868 0.069 0.000 0.916 74 T HN 0.561 nan 8.240 nan 0.000 0.529 75 V N 5.452 125.432 119.914 0.111 0.000 2.444 75 V HA 0.410 4.529 4.120 -0.002 0.000 0.294 75 V C -0.101 176.087 176.094 0.157 0.000 1.022 75 V CA -0.892 61.466 62.300 0.097 0.000 0.850 75 V CB 1.489 33.344 31.823 0.055 0.000 0.992 75 V HN 0.719 nan 8.190 nan 0.000 0.426 76 L N 5.064 126.353 121.223 0.110 0.000 2.334 76 L HA 0.697 5.036 4.340 -0.002 0.000 0.277 76 L C -0.574 176.352 176.870 0.094 0.000 1.075 76 L CA -0.738 54.171 54.840 0.116 0.000 0.804 76 L CB 1.659 43.761 42.059 0.072 0.000 1.174 76 L HN 0.327 nan 8.230 nan 0.000 0.438 77 V N 1.738 121.717 119.914 0.108 0.000 2.531 77 V HA 0.927 5.046 4.120 -0.002 0.000 0.301 77 V C 0.289 176.388 176.094 0.008 0.000 1.034 77 V CA -0.232 62.100 62.300 0.053 0.000 0.865 77 V CB 1.348 33.218 31.823 0.078 0.000 0.995 77 V HN 1.029 nan 8.190 nan 0.000 0.424 78 G N 5.081 113.878 108.800 -0.006 0.000 2.340 78 G HA2 0.444 4.403 3.960 -0.002 0.000 0.299 78 G HA3 0.444 4.403 3.960 -0.002 0.000 0.299 78 G C -3.137 171.756 174.900 -0.012 0.000 1.291 78 G CA -0.492 44.599 45.100 -0.016 0.000 0.841 78 G HN 0.379 nan 8.290 nan 0.000 0.500 79 P HA 0.184 nan 4.420 nan 0.000 0.225 79 P C 0.323 177.620 177.300 -0.006 0.000 1.768 79 P CA 0.238 63.334 63.100 -0.008 0.000 0.943 79 P CB -0.179 31.519 31.700 -0.004 0.000 1.936 80 T N 2.184 116.733 114.554 -0.008 0.000 2.919 80 T HA 0.204 4.553 4.350 -0.002 0.000 0.302 80 T C -1.135 173.558 174.700 -0.012 0.000 1.031 80 T CA -1.502 60.591 62.100 -0.011 0.000 1.127 80 T CB 0.443 69.304 68.868 -0.011 0.000 0.952 80 T HN 0.084 nan 8.240 nan 0.000 0.540 81 P HA 0.283 nan 4.420 nan 0.000 0.241 81 P C -0.443 176.850 177.300 -0.012 0.000 1.191 81 P CA 0.129 63.221 63.100 -0.012 0.000 0.771 81 P CB 0.198 31.891 31.700 -0.013 0.000 0.929 82 A N -0.139 122.673 122.820 -0.013 0.000 2.459 82 A HA 0.458 4.777 4.320 -0.002 0.000 0.296 82 A C -0.673 176.903 177.584 -0.012 0.000 1.039 82 A CA -0.698 51.331 52.037 -0.012 0.000 0.698 82 A CB 0.808 19.800 19.000 -0.013 0.000 1.261 82 A HN -0.171 nan 8.150 nan 0.000 0.405 83 N N 0.892 119.585 118.700 -0.011 0.000 2.483 83 N HA 0.398 5.137 4.740 -0.002 0.000 0.264 83 N C -0.801 174.703 175.510 -0.010 0.000 1.197 83 N CA 0.702 53.745 53.050 -0.011 0.000 0.927 83 N CB 0.602 39.082 38.487 -0.011 0.000 1.065 83 N HN 0.578 nan 8.380 nan 0.000 0.461 84 I N 2.695 123.259 120.570 -0.009 0.000 2.569 84 I HA 0.268 4.437 4.170 -0.002 0.000 0.290 84 I C -0.619 175.494 176.117 -0.007 0.000 1.088 84 I CA -0.702 60.592 61.300 -0.010 0.000 1.047 84 I CB 2.078 40.070 38.000 -0.013 0.000 1.237 84 I HN 0.161 nan 8.210 nan 0.000 0.421 85 I N 4.992 125.557 120.570 -0.008 0.000 2.304 85 I HA 0.424 4.593 4.170 -0.002 0.000 0.291 85 I C 0.802 176.915 176.117 -0.008 0.000 1.018 85 I CA -0.003 61.294 61.300 -0.006 0.000 1.260 85 I CB 0.578 38.573 38.000 -0.008 0.000 1.390 85 I HN 0.629 nan 8.210 nan 0.000 0.475 86 G N 5.697 114.495 108.800 -0.004 0.000 2.613 86 G HA2 0.419 4.378 3.960 -0.002 0.000 0.303 86 G HA3 0.419 4.378 3.960 -0.002 0.000 0.303 86 G C 0.838 175.736 174.900 -0.003 0.000 1.312 86 G CA -0.549 44.549 45.100 -0.005 0.000 1.036 86 G HN 0.566 nan 8.290 nan 0.000 0.513 87 R N 0.126 120.624 120.500 -0.003 0.000 2.120 87 R HA -0.134 4.205 4.340 -0.002 0.000 0.234 87 R C 2.389 178.690 176.300 0.002 0.000 1.123 87 R CA 1.435 57.533 56.100 -0.002 0.000 0.975 87 R CB -0.185 30.115 30.300 -0.001 0.000 0.866 87 R HN 0.701 nan 8.270 nan 0.000 0.446 88 N N 1.343 120.047 118.700 0.007 0.000 2.205 88 N HA -0.199 4.540 4.740 -0.002 0.000 0.186 88 N C 1.515 177.031 175.510 0.011 0.000 1.015 88 N CA 1.516 54.574 53.050 0.012 0.000 0.862 88 N CB -0.255 38.243 38.487 0.019 0.000 0.986 88 N HN 0.310 nan 8.380 nan 0.000 0.429 89 L N -0.331 120.897 121.223 0.008 0.000 2.470 89 L HA 0.222 4.561 4.340 -0.002 0.000 0.219 89 L C 2.434 179.300 176.870 -0.006 0.000 1.071 89 L CA -0.008 54.836 54.840 0.006 0.000 0.850 89 L CB -0.159 41.905 42.059 0.008 0.000 1.040 89 L HN -0.019 nan 8.230 nan 0.000 0.475 90 L N 0.309 121.524 121.223 -0.013 0.000 2.083 90 L HA -0.190 4.149 4.340 -0.002 0.000 0.209 90 L C 2.849 179.704 176.870 -0.026 0.000 1.083 90 L CA 1.992 56.816 54.840 -0.027 0.000 0.752 90 L CB -1.054 40.990 42.059 -0.024 0.000 0.899 90 L HN 0.445 nan 8.230 nan 0.000 0.433 91 T N -3.076 111.471 114.554 -0.012 0.000 2.746 91 T HA -0.255 4.094 4.350 -0.002 0.000 0.267 91 T C 1.765 176.462 174.700 -0.004 0.000 1.039 91 T CA 1.188 63.284 62.100 -0.008 0.000 1.142 91 T CB -0.380 68.488 68.868 0.000 0.000 0.866 91 T HN 0.391 nan 8.240 nan 0.000 0.444 92 Q N 1.010 120.811 119.800 0.002 0.000 2.167 92 Q HA 0.076 4.414 4.340 -0.002 0.000 0.202 92 Q C 2.405 178.417 176.000 0.020 0.000 0.970 92 Q CA 1.398 57.209 55.803 0.015 0.000 0.855 92 Q CB -0.493 28.258 28.738 0.022 0.000 0.911 92 Q HN 0.860 nan 8.270 nan 0.000 0.438 93 I N -3.997 116.565 120.570 -0.014 0.000 3.793 93 I HA 0.336 4.505 4.170 -0.002 0.000 0.315 93 I C 0.783 176.839 176.117 -0.102 0.000 1.275 93 I CA 0.568 61.831 61.300 -0.062 0.000 1.214 93 I CB 0.022 37.906 38.000 -0.194 0.000 1.018 93 I HN 0.150 nan 8.210 nan 0.000 0.439 94 G N 1.466 110.238 108.800 -0.047 0.000 2.171 94 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.238 94 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.238 94 G C 0.118 174.988 174.900 -0.050 0.000 1.039 94 G CA 0.017 45.098 45.100 -0.032 0.000 0.759 94 G HN 0.581 nan 8.290 nan 0.000 0.501 95 C N 1.924 121.188 119.300 -0.060 0.000 2.435 95 C HA 0.869 5.328 4.460 -0.002 0.000 0.375 95 C C 1.117 176.090 174.990 -0.029 0.000 1.281 95 C CA 0.781 59.765 59.018 -0.056 0.000 1.963 95 C CB -0.108 27.593 27.740 -0.064 0.000 2.490 95 C HN 1.111 nan 8.230 nan 0.000 0.557 96 T N 4.375 118.917 114.554 -0.020 0.000 2.901 96 T HA 0.619 4.968 4.350 -0.002 0.000 0.293 96 T C -0.853 173.851 174.700 0.007 0.000 1.084 96 T CA -0.805 61.291 62.100 -0.006 0.000 1.008 96 T CB 0.988 69.852 68.868 -0.007 0.000 1.170 96 T HN 0.607 nan 8.240 nan 0.000 0.509 97 L N 1.838 123.078 121.223 0.028 0.000 2.307 97 L HA 0.577 4.916 4.340 -0.002 0.000 0.282 97 L C -0.480 176.444 176.870 0.091 0.000 1.051 97 L CA -0.788 54.093 54.840 0.068 0.000 0.804 97 L CB 0.989 43.108 42.059 0.101 0.000 1.197 97 L HN 0.741 nan 8.230 nan 0.000 0.431 98 N N 3.269 122.043 118.700 0.124 0.000 2.371 98 N HA 0.711 5.450 4.740 -0.002 0.000 0.291 98 N C -1.183 174.452 175.510 0.208 0.000 1.053 98 N CA -0.513 52.585 53.050 0.081 0.000 0.870 98 N CB 1.973 40.474 38.487 0.023 0.000 1.503 98 N HN 0.415 nan 8.380 nan 0.000 0.485 99 F N 0.000 119.929 119.950 -0.035 0.000 2.286 99 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 99 F CA 0.000 57.977 58.000 -0.038 0.000 1.383 99 F CB 0.000 38.971 39.000 -0.048 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574