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 2qbk_1_R DATA FIRST_RESID 1 DATA SEQUENCE MYAVFQSGGK QHRVSEGQTV RLEKLDIATG ETVEFAEVLM IANGEEVKIG DATA SEQUENCE VPFVDGGVIK AEVVAHGRGE KVKIVKFRRR KHYRKQQGHR QWFTDVKITG DATA SEQUENCE ISA 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 0.000 176.523 176.300 0.371 0.000 1.140 1 M CA 0.000 55.417 55.300 0.195 0.000 0.988 1 M CB 0.000 32.673 32.600 0.122 0.000 1.302 2 Y N 0.003 120.331 120.300 0.046 0.000 2.562 2 Y HA 0.919 5.469 4.550 -0.000 0.000 0.343 2 Y C 0.039 175.984 175.900 0.075 0.000 1.025 2 Y CA -0.785 57.350 58.100 0.059 0.000 1.082 2 Y CB 2.256 40.747 38.460 0.052 0.000 1.264 2 Y HN 0.821 nan 8.280 nan 0.000 0.478 3 A N 0.677 123.581 122.820 0.141 0.000 2.586 3 A HA 0.838 5.158 4.320 -0.000 0.000 0.291 3 A C -1.986 175.705 177.584 0.178 0.000 1.062 3 A CA -0.401 51.734 52.037 0.163 0.000 0.666 3 A CB 0.986 20.076 19.000 0.151 0.000 1.281 3 A HN 1.050 nan 8.150 nan 0.000 0.421 4 V N -1.540 118.537 119.914 0.271 0.000 2.950 4 V HA 0.929 5.049 4.120 -0.000 0.000 0.295 4 V C -0.860 175.443 176.094 0.348 0.000 1.297 4 V CA -0.625 61.807 62.300 0.220 0.000 0.962 4 V CB 0.695 32.588 31.823 0.116 0.000 1.081 4 V HN 2.311 nan 8.190 nan 0.000 0.432 5 F N 0.382 120.276 119.950 -0.094 0.000 2.900 5 F HA 0.759 5.286 4.527 -0.000 0.000 0.321 5 F C -1.001 174.687 175.800 -0.185 0.000 1.160 5 F CA -1.175 56.715 58.000 -0.183 0.000 0.890 5 F CB 1.632 40.481 39.000 -0.252 0.000 1.334 5 F HN 0.667 nan 8.300 nan 0.000 0.459 6 Q N 2.277 121.993 119.800 -0.139 0.000 2.423 6 Q HA 0.441 4.781 4.340 -0.000 0.000 0.235 6 Q C 0.342 176.209 176.000 -0.222 0.000 1.100 6 Q CA 0.286 55.990 55.803 -0.164 0.000 0.908 6 Q CB 0.836 29.549 28.738 -0.042 0.000 1.312 6 Q HN 0.895 nan 8.270 nan 0.000 0.497 7 S N 2.444 117.917 115.700 -0.378 0.000 2.213 7 S HA 0.105 4.575 4.470 -0.000 0.000 0.164 7 S C 1.414 175.970 174.600 -0.073 0.000 1.370 7 S CA 0.410 58.410 58.200 -0.335 0.000 2.315 7 S CB -1.107 61.887 63.200 -0.344 0.000 0.448 7 S HN 0.629 nan 8.310 nan 0.000 0.350 8 G N 0.154 108.943 108.800 -0.019 0.000 2.425 8 G HA2 0.396 4.356 3.960 -0.000 0.000 0.213 8 G HA3 0.396 4.356 3.960 -0.000 0.000 0.213 8 G C 0.926 175.841 174.900 0.025 0.000 1.201 8 G CA 0.502 45.620 45.100 0.031 0.000 0.799 8 G HN 1.202 nan 8.290 nan 0.000 0.534 9 G N -0.887 107.924 108.800 0.018 0.000 4.956 9 G HA2 0.497 4.457 3.960 -0.000 0.000 0.263 9 G HA3 0.497 4.457 3.960 -0.000 0.000 0.263 9 G C -0.359 174.531 174.900 -0.017 0.000 0.958 9 G CA -0.328 44.776 45.100 0.007 0.000 0.749 9 G HN 0.366 nan 8.290 nan 0.000 0.356 10 K N 0.054 120.433 120.400 -0.036 0.000 2.509 10 K HA 0.578 4.898 4.320 -0.000 0.000 0.266 10 K C -0.371 176.117 176.600 -0.187 0.000 0.987 10 K CA -0.675 55.548 56.287 -0.107 0.000 0.868 10 K CB 1.509 33.932 32.500 -0.129 0.000 1.421 10 K HN 0.099 nan 8.250 nan 0.000 0.444 11 Q N 0.671 120.295 119.800 -0.293 0.000 2.256 11 Q HA 0.438 4.778 4.340 -0.000 0.000 0.232 11 Q C -0.908 174.725 176.000 -0.612 0.000 0.965 11 Q CA -0.581 55.007 55.803 -0.358 0.000 0.908 11 Q CB 1.053 29.655 28.738 -0.225 0.000 1.209 11 Q HN 0.478 nan 8.270 nan 0.000 0.489 12 H N -0.071 118.668 119.070 -0.552 0.000 3.042 12 H HA 0.218 4.774 4.556 -0.000 0.000 0.345 12 H C -1.226 173.963 175.328 -0.231 0.000 1.052 12 H CA -0.540 55.249 56.048 -0.430 0.000 1.311 12 H CB 1.334 30.749 29.762 -0.577 0.000 1.810 12 H HN 0.296 nan 8.280 nan 0.000 0.505 13 R N 3.823 124.281 120.500 -0.070 0.000 2.593 13 R HA 0.375 4.715 4.340 -0.000 0.000 0.282 13 R C -0.978 175.283 176.300 -0.064 0.000 1.300 13 R CA -0.261 55.780 56.100 -0.099 0.000 1.221 13 R CB 0.033 30.197 30.300 -0.227 0.000 1.157 13 R HN 0.387 nan 8.270 nan 0.000 0.555 14 V N 2.316 122.274 119.914 0.073 0.000 3.093 14 V HA 0.646 4.766 4.120 -0.000 0.000 0.320 14 V C -0.417 175.711 176.094 0.056 0.000 1.093 14 V CA -0.273 62.079 62.300 0.086 0.000 1.016 14 V CB 2.289 34.231 31.823 0.199 0.000 1.096 14 V HN 0.864 nan 8.190 nan 0.000 0.452 15 S N 2.228 117.962 115.700 0.057 0.000 2.740 15 S HA 0.591 5.061 4.470 -0.000 0.000 0.300 15 S C -0.783 173.852 174.600 0.059 0.000 1.147 15 S CA -0.874 57.367 58.200 0.069 0.000 0.871 15 S CB 1.571 64.820 63.200 0.082 0.000 1.173 15 S HN 0.758 nan 8.310 nan 0.000 0.510 16 E N 0.244 120.477 120.200 0.055 0.000 2.257 16 E HA 0.458 4.808 4.350 -0.000 0.000 0.278 16 E C 0.903 177.527 176.600 0.039 0.000 1.049 16 E CA 0.560 56.984 56.400 0.041 0.000 0.876 16 E CB 0.662 30.382 29.700 0.035 0.000 1.035 16 E HN 1.021 nan 8.360 nan 0.000 0.419 17 G N 3.513 112.334 108.800 0.035 0.000 3.102 17 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.200 17 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.200 17 G C -0.147 174.775 174.900 0.037 0.000 1.685 17 G CA -0.181 44.939 45.100 0.033 0.000 1.299 17 G HN 0.620 nan 8.290 nan 0.000 0.576 18 Q N 2.203 122.028 119.800 0.042 0.000 2.274 18 Q HA 0.456 4.796 4.340 -0.000 0.000 0.280 18 Q C 0.292 176.323 176.000 0.052 0.000 1.047 18 Q CA 0.634 56.463 55.803 0.044 0.000 0.907 18 Q CB 0.298 29.062 28.738 0.044 0.000 1.171 18 Q HN 0.739 nan 8.270 nan 0.000 0.381 19 T N 0.257 114.842 114.554 0.052 0.000 2.889 19 T HA 0.564 4.914 4.350 -0.000 0.000 0.291 19 T C -0.018 174.722 174.700 0.067 0.000 0.995 19 T CA -0.741 61.396 62.100 0.062 0.000 1.092 19 T CB 1.159 70.063 68.868 0.060 0.000 0.954 19 T HN 0.444 nan 8.240 nan 0.000 0.506 20 V N 3.121 123.077 119.914 0.069 0.000 3.074 20 V HA 0.744 4.864 4.120 -0.000 0.000 0.314 20 V C -0.015 176.106 176.094 0.045 0.000 1.117 20 V CA -1.449 60.877 62.300 0.043 0.000 1.014 20 V CB 2.089 33.908 31.823 -0.006 0.000 1.057 20 V HN 1.161 nan 8.190 nan 0.000 0.438 21 R N 2.197 122.719 120.500 0.036 0.000 2.670 21 R HA 0.917 5.257 4.340 -0.000 0.000 0.289 21 R C -1.597 174.711 176.300 0.014 0.000 0.965 21 R CA -0.729 55.438 56.100 0.111 0.000 0.899 21 R CB 1.619 32.089 30.300 0.283 0.000 1.173 21 R HN 0.611 nan 8.270 nan 0.000 0.456 22 L N -0.225 121.027 121.223 0.047 0.000 2.170 22 L HA 0.509 4.849 4.340 -0.000 0.000 0.247 22 L C -0.279 176.658 176.870 0.111 0.000 1.078 22 L CA -1.568 53.278 54.840 0.010 0.000 0.936 22 L CB 1.149 43.152 42.059 -0.094 0.000 1.528 22 L HN 0.491 nan 8.230 nan 0.000 0.455 23 E N 2.175 122.430 120.200 0.092 0.000 2.220 23 E HA 0.008 4.358 4.350 -0.000 0.000 0.272 23 E C -0.428 176.213 176.600 0.070 0.000 1.099 23 E CA 0.006 56.472 56.400 0.110 0.000 0.907 23 E CB 0.654 30.407 29.700 0.087 0.000 1.022 23 E HN 0.370 nan 8.360 nan 0.000 0.428 24 K N 3.975 124.420 120.400 0.076 0.000 2.396 24 K HA -0.199 4.121 4.320 -0.000 0.000 0.248 24 K C -0.756 175.777 176.600 -0.112 0.000 1.076 24 K CA 0.366 56.619 56.287 -0.056 0.000 1.162 24 K CB 0.153 32.607 32.500 -0.077 0.000 0.743 24 K HN 0.249 nan 8.250 nan 0.000 0.490 25 L N 4.194 125.320 121.223 -0.162 0.000 2.331 25 L HA 0.227 4.567 4.340 -0.000 0.000 0.275 25 L C 0.453 177.203 176.870 -0.200 0.000 1.022 25 L CA -0.073 54.700 54.840 -0.112 0.000 0.812 25 L CB 1.556 43.606 42.059 -0.016 0.000 1.257 25 L HN 0.668 nan 8.230 nan 0.000 0.435 26 D N 3.484 123.802 120.400 -0.137 0.000 2.671 26 D HA 0.170 4.810 4.640 -0.000 0.000 0.228 26 D C -0.169 176.080 176.300 -0.085 0.000 1.102 26 D CA 0.264 54.185 54.000 -0.133 0.000 1.044 26 D CB 0.410 41.151 40.800 -0.099 0.000 1.113 26 D HN 0.122 nan 8.370 nan 0.000 0.480 27 I N 0.685 121.207 120.570 -0.080 0.000 2.608 27 I HA 0.299 4.469 4.170 -0.000 0.000 0.295 27 I C 0.800 176.984 176.117 0.112 0.000 1.049 27 I CA -1.365 59.936 61.300 0.001 0.000 1.063 27 I CB 1.178 39.182 38.000 0.008 0.000 1.248 27 I HN -0.005 nan 8.210 nan 0.000 0.424 28 A N 3.872 126.733 122.820 0.069 0.000 2.583 28 A HA 0.128 4.448 4.320 -0.000 0.000 0.231 28 A C 1.469 179.100 177.584 0.078 0.000 1.065 28 A CA 0.533 52.611 52.037 0.068 0.000 0.760 28 A CB -0.218 18.790 19.000 0.014 0.000 1.001 28 A HN 0.884 nan 8.150 nan 0.000 0.509 29 T N 1.031 115.575 114.554 -0.016 0.000 2.685 29 T HA -0.075 4.275 4.350 -0.000 0.000 0.268 29 T C 1.068 175.679 174.700 -0.148 0.000 1.034 29 T CA 2.011 63.991 62.100 -0.199 0.000 1.149 29 T CB -0.254 68.519 68.868 -0.159 0.000 0.860 29 T HN 1.229 nan 8.240 nan 0.000 0.449 30 G N 0.900 109.660 108.800 -0.066 0.000 3.164 30 G HA2 0.600 4.560 3.960 -0.000 0.000 0.312 30 G HA3 0.600 4.560 3.960 -0.000 0.000 0.312 30 G C -0.936 173.948 174.900 -0.026 0.000 1.530 30 G CA -0.388 44.684 45.100 -0.047 0.000 1.079 30 G HN 0.237 nan 8.290 nan 0.000 0.527 31 E N 0.461 120.651 120.200 -0.016 0.000 2.445 31 E HA 0.473 4.823 4.350 -0.000 0.000 0.279 31 E C -0.915 175.669 176.600 -0.028 0.000 1.018 31 E CA -0.738 55.649 56.400 -0.021 0.000 0.816 31 E CB 2.253 31.941 29.700 -0.020 0.000 1.356 31 E HN 0.293 nan 8.360 nan 0.000 0.462 32 T N 0.880 115.406 114.554 -0.046 0.000 2.902 32 T HA 0.536 4.886 4.350 -0.000 0.000 0.283 32 T C -0.448 174.182 174.700 -0.116 0.000 1.009 32 T CA -0.648 61.411 62.100 -0.069 0.000 1.051 32 T CB 1.040 69.869 68.868 -0.065 0.000 0.999 32 T HN 0.301 nan 8.240 nan 0.000 0.474 33 V N 0.206 120.011 119.914 -0.181 0.000 3.040 33 V HA 0.759 4.879 4.120 -0.000 0.000 0.312 33 V C -0.969 174.847 176.094 -0.463 0.000 1.115 33 V CA -1.172 60.933 62.300 -0.325 0.000 0.998 33 V CB 2.197 33.772 31.823 -0.413 0.000 1.042 33 V HN 0.866 nan 8.190 nan 0.000 0.433 34 E N 1.508 121.387 120.200 -0.536 0.000 2.234 34 E HA 0.611 4.961 4.350 -0.000 0.000 0.266 34 E C -1.980 174.266 176.600 -0.590 0.000 0.877 34 E CA -0.404 55.711 56.400 -0.476 0.000 0.758 34 E CB 2.569 32.127 29.700 -0.237 0.000 1.170 34 E HN 0.626 nan 8.360 nan 0.000 0.415 35 F N 0.973 120.809 119.950 -0.190 0.000 2.411 35 F HA 0.385 4.912 4.527 -0.000 0.000 0.352 35 F C 0.840 176.542 175.800 -0.163 0.000 1.123 35 F CA -0.601 57.290 58.000 -0.182 0.000 1.044 35 F CB 1.654 40.462 39.000 -0.319 0.000 1.135 35 F HN 0.619 nan 8.300 nan 0.000 0.461 36 A N 1.770 124.610 122.820 0.033 0.000 2.308 36 A HA 0.161 4.481 4.320 -0.000 0.000 0.217 36 A C 1.405 178.905 177.584 -0.141 0.000 1.216 36 A CA 0.048 52.074 52.037 -0.019 0.000 0.864 36 A CB -0.417 18.584 19.000 0.002 0.000 0.902 36 A HN 0.725 nan 8.150 nan 0.000 0.499 37 E N -0.153 119.885 120.200 -0.270 0.000 2.516 37 E HA 0.056 4.406 4.350 -0.000 0.000 0.199 37 E C 0.647 176.888 176.600 -0.600 0.000 1.069 37 E CA 0.142 55.990 56.400 -0.921 0.000 0.876 37 E CB -0.471 28.851 29.700 -0.630 0.000 0.843 37 E HN 0.289 nan 8.360 nan 0.000 0.530 38 V N 2.269 122.109 119.914 -0.123 0.000 2.678 38 V HA -0.110 4.010 4.120 -0.000 0.000 0.304 38 V C 0.296 176.489 176.094 0.164 0.000 1.086 38 V CA 0.764 63.100 62.300 0.060 0.000 1.246 38 V CB -0.007 31.851 31.823 0.059 0.000 0.861 38 V HN 0.422 nan 8.190 nan 0.000 0.491 39 L N 4.808 126.162 121.223 0.218 0.000 3.347 39 L HA 0.720 5.060 4.340 -0.000 0.000 0.306 39 L C -0.228 176.754 176.870 0.186 0.000 1.301 39 L CA -0.109 54.895 54.840 0.275 0.000 0.985 39 L CB 0.167 42.454 42.059 0.380 0.000 1.400 39 L HN 0.653 nan 8.230 nan 0.000 0.601 40 M N 1.495 121.193 119.600 0.164 0.000 2.689 40 M HA 0.386 4.866 4.480 -0.000 0.000 0.274 40 M C -2.271 174.126 176.300 0.163 0.000 0.962 40 M CA -0.252 55.141 55.300 0.154 0.000 0.838 40 M CB 2.272 34.973 32.600 0.167 0.000 1.784 40 M HN 0.063 nan 8.290 nan 0.000 0.568 41 I N 0.656 121.313 120.570 0.145 0.000 3.042 41 I HA 0.736 4.906 4.170 -0.000 0.000 0.310 41 I C 0.432 176.620 176.117 0.118 0.000 1.117 41 I CA -0.430 60.955 61.300 0.142 0.000 1.003 41 I CB 1.235 39.290 38.000 0.091 0.000 1.228 41 I HN 0.893 nan 8.210 nan 0.000 0.443 42 A N 3.248 126.130 122.820 0.104 0.000 2.453 42 A HA 0.258 4.578 4.320 -0.000 0.000 0.225 42 A C 0.828 178.389 177.584 -0.037 0.000 2.127 42 A CA 1.054 53.068 52.037 -0.038 0.000 0.864 42 A CB -0.662 18.309 19.000 -0.049 0.000 1.440 42 A HN 1.019 nan 8.150 nan 0.000 0.566 43 N N -0.963 117.732 118.700 -0.009 0.000 1.732 43 N HA -0.260 4.480 4.740 -0.000 0.000 0.111 43 N C 1.165 176.659 175.510 -0.027 0.000 0.804 43 N CA 1.660 54.706 53.050 -0.007 0.000 0.845 43 N CB -1.489 37.004 38.487 0.009 0.000 0.814 43 N HN 1.016 nan 8.380 nan 0.000 0.729 44 G N -0.222 108.569 108.800 -0.016 0.000 2.514 44 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.217 44 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.217 44 G C 0.494 175.378 174.900 -0.027 0.000 1.198 44 G CA 1.590 46.679 45.100 -0.020 0.000 0.780 44 G HN 0.814 nan 8.290 nan 0.000 0.565 45 E N 1.151 121.339 120.200 -0.019 0.000 2.145 45 E HA 0.272 4.622 4.350 -0.000 0.000 0.270 45 E C -0.309 176.280 176.600 -0.017 0.000 0.906 45 E CA -0.594 55.795 56.400 -0.019 0.000 0.761 45 E CB 1.197 30.892 29.700 -0.008 0.000 1.116 45 E HN 0.647 nan 8.360 nan 0.000 0.408 46 E N 1.506 121.687 120.200 -0.032 0.000 2.417 46 E HA 0.103 4.453 4.350 -0.000 0.000 0.261 46 E C -0.365 176.242 176.600 0.011 0.000 1.000 46 E CA -0.268 56.119 56.400 -0.022 0.000 0.919 46 E CB 0.639 30.311 29.700 -0.046 0.000 0.955 46 E HN 0.022 nan 8.360 nan 0.000 0.455 47 V N 4.084 124.019 119.914 0.035 0.000 2.306 47 V HA 0.041 4.161 4.120 -0.000 0.000 0.286 47 V C -0.075 176.057 176.094 0.063 0.000 1.404 47 V CA -0.729 61.598 62.300 0.045 0.000 1.467 47 V CB -1.154 30.699 31.823 0.051 0.000 1.459 47 V HN 0.655 nan 8.190 nan 0.000 0.518 48 K N 2.035 122.468 120.400 0.056 0.000 2.095 48 K HA 0.298 4.618 4.320 -0.000 0.000 0.258 48 K C 0.031 176.666 176.600 0.057 0.000 1.120 48 K CA -0.280 56.047 56.287 0.066 0.000 1.026 48 K CB -0.562 31.971 32.500 0.056 0.000 1.256 48 K HN 0.557 nan 8.250 nan 0.000 0.360 49 I N -0.388 120.224 120.570 0.070 0.000 2.989 49 I HA -0.017 4.153 4.170 -0.000 0.000 0.311 49 I C 1.183 177.320 176.117 0.033 0.000 1.221 49 I CA 0.484 61.818 61.300 0.057 0.000 1.449 49 I CB 0.286 38.335 38.000 0.082 0.000 1.325 49 I HN 0.584 nan 8.210 nan 0.000 0.557 50 G N 5.197 114.007 108.800 0.016 0.000 2.603 50 G HA2 0.288 4.248 3.960 -0.000 0.000 0.214 50 G HA3 0.288 4.248 3.960 -0.000 0.000 0.214 50 G C 0.520 175.409 174.900 -0.018 0.000 1.140 50 G CA 0.599 45.700 45.100 0.002 0.000 0.800 50 G HN 0.923 nan 8.290 nan 0.000 0.533 51 V N -3.195 116.701 119.914 -0.028 0.000 2.715 51 V HA 0.650 4.770 4.120 -0.000 0.000 0.310 51 V C -2.802 173.215 176.094 -0.129 0.000 1.054 51 V CA -3.332 58.925 62.300 -0.071 0.000 0.928 51 V CB 1.870 33.658 31.823 -0.058 0.000 1.007 51 V HN -0.134 nan 8.190 nan 0.000 0.437 52 P HA -0.021 nan 4.420 nan 0.000 0.252 52 P C -0.506 176.422 177.300 -0.619 0.000 1.126 52 P CA 0.946 63.657 63.100 -0.648 0.000 0.777 52 P CB -0.617 30.586 31.700 -0.829 0.000 0.711 53 F N -0.763 119.215 119.950 0.047 0.000 2.174 53 F HA -0.254 4.273 4.527 -0.000 0.000 0.316 53 F C 0.500 176.330 175.800 0.049 0.000 0.129 53 F CA -0.394 57.640 58.000 0.058 0.000 0.907 53 F CB -1.553 37.487 39.000 0.066 0.000 4.109 53 F HN 0.210 nan 8.300 nan 0.000 0.156 54 V N 2.068 122.149 119.914 0.279 0.000 2.435 54 V HA 0.435 4.555 4.120 -0.000 0.000 0.290 54 V C 0.582 176.760 176.094 0.140 0.000 1.030 54 V CA -0.016 62.378 62.300 0.156 0.000 0.881 54 V CB 1.351 33.247 31.823 0.121 0.000 0.983 54 V HN 0.746 nan 8.190 nan 0.000 0.445 55 D N 4.574 125.031 120.400 0.095 0.000 2.157 55 D HA -0.052 4.588 4.640 -0.000 0.000 0.191 55 D C 1.000 177.344 176.300 0.073 0.000 1.004 55 D CA 1.854 55.901 54.000 0.078 0.000 0.854 55 D CB -0.479 40.351 40.800 0.050 0.000 0.936 55 D HN 0.760 nan 8.370 nan 0.000 0.446 56 G N -1.829 107.008 108.800 0.062 0.000 2.795 56 G HA2 0.551 4.511 3.960 -0.000 0.000 0.267 56 G HA3 0.551 4.511 3.960 -0.000 0.000 0.267 56 G C 0.276 175.206 174.900 0.050 0.000 1.362 56 G CA -0.260 44.869 45.100 0.048 0.000 1.048 56 G HN 0.730 nan 8.290 nan 0.000 0.547 57 G N -2.714 106.106 108.800 0.034 0.000 2.785 57 G HA2 0.345 4.305 3.960 -0.000 0.000 0.685 57 G HA3 0.345 4.305 3.960 -0.000 0.000 0.685 57 G C -0.566 174.345 174.900 0.020 0.000 1.480 57 G CA 0.139 45.256 45.100 0.028 0.000 0.915 57 G HN 1.783 nan 8.290 nan 0.000 0.576 58 V N 1.890 121.805 119.914 0.001 0.000 3.253 58 V HA 0.803 4.923 4.120 -0.000 0.000 0.300 58 V C -0.852 175.216 176.094 -0.043 0.000 1.398 58 V CA -0.700 61.587 62.300 -0.021 0.000 1.067 58 V CB 2.170 33.971 31.823 -0.036 0.000 1.102 58 V HN 1.161 nan 8.190 nan 0.000 0.455 59 I N 2.478 123.002 120.570 -0.077 0.000 2.466 59 I HA 0.544 4.714 4.170 -0.000 0.000 0.289 59 I C -0.569 175.475 176.117 -0.122 0.000 1.026 59 I CA -0.656 60.583 61.300 -0.102 0.000 1.078 59 I CB 1.964 39.846 38.000 -0.198 0.000 1.249 59 I HN 0.425 nan 8.210 nan 0.000 0.429 60 K N 4.631 124.973 120.400 -0.096 0.000 2.164 60 K HA 0.912 5.232 4.320 -0.000 0.000 0.258 60 K C -0.834 175.725 176.600 -0.068 0.000 0.951 60 K CA -0.715 55.507 56.287 -0.109 0.000 0.844 60 K CB 2.573 35.025 32.500 -0.080 0.000 1.099 60 K HN 0.750 nan 8.250 nan 0.000 0.435 61 A N 1.871 124.647 122.820 -0.075 0.000 2.589 61 A HA 0.360 4.680 4.320 -0.000 0.000 0.296 61 A C -1.669 175.904 177.584 -0.017 0.000 1.062 61 A CA -0.712 51.319 52.037 -0.010 0.000 0.686 61 A CB 1.596 20.642 19.000 0.077 0.000 1.282 61 A HN 0.713 nan 8.150 nan 0.000 0.404 62 E N 1.015 121.218 120.200 0.004 0.000 2.197 62 E HA 0.492 4.842 4.350 -0.000 0.000 0.281 62 E C -0.235 176.380 176.600 0.025 0.000 0.995 62 E CA -0.511 55.889 56.400 0.001 0.000 0.808 62 E CB 1.347 31.045 29.700 -0.004 0.000 1.093 62 E HN 1.220 nan 8.360 nan 0.000 0.394 63 V N 2.980 122.913 119.914 0.031 0.000 2.446 63 V HA 0.218 4.338 4.120 -0.000 0.000 0.276 63 V C 0.080 176.173 176.094 -0.002 0.000 1.030 63 V CA -0.636 61.703 62.300 0.065 0.000 1.033 63 V CB 0.658 32.569 31.823 0.146 0.000 0.993 63 V HN 0.493 nan 8.190 nan 0.000 0.477 64 V N 5.024 124.938 119.914 -0.000 0.000 2.154 64 V HA 0.726 4.846 4.120 -0.000 0.000 0.265 64 V C 0.856 176.892 176.094 -0.097 0.000 1.293 64 V CA 0.107 62.384 62.300 -0.038 0.000 1.205 64 V CB -0.959 30.866 31.823 0.003 0.000 1.306 64 V HN 1.954 nan 8.190 nan 0.000 0.479 65 A N 2.415 125.093 122.820 -0.236 0.000 2.435 65 A HA -0.094 4.226 4.320 -0.000 0.000 0.686 65 A C 0.027 177.388 177.584 -0.372 0.000 0.138 65 A CA 0.193 52.015 52.037 -0.358 0.000 0.025 65 A CB -0.817 18.076 19.000 -0.179 0.000 3.974 65 A HN 0.847 nan 8.150 nan 0.000 0.548 66 H N 0.782 119.735 119.070 -0.195 0.000 2.850 66 H HA 0.902 5.458 4.556 -0.000 0.000 0.297 66 H C 0.909 175.996 175.328 -0.401 0.000 1.508 66 H CA -0.233 55.605 56.048 -0.351 0.000 1.513 66 H CB 0.909 30.604 29.762 -0.112 0.000 1.803 66 H HN 2.097 nan 8.280 nan 0.000 0.830 67 G N -0.782 107.881 108.800 -0.229 0.000 2.327 67 G HA2 0.233 4.193 3.960 -0.000 0.000 0.291 67 G HA3 0.233 4.193 3.960 -0.000 0.000 0.291 67 G C -1.513 173.430 174.900 0.072 0.000 1.290 67 G CA -1.008 44.064 45.100 -0.047 0.000 0.857 67 G HN 0.356 nan 8.290 nan 0.000 0.520 68 R N 0.358 120.822 120.500 -0.059 0.000 2.360 68 R HA 0.537 4.877 4.340 -0.000 0.000 0.318 68 R C 0.805 177.052 176.300 -0.089 0.000 0.950 68 R CA -0.067 55.855 56.100 -0.296 0.000 0.837 68 R CB 1.447 31.322 30.300 -0.709 0.000 1.165 68 R HN 0.884 nan 8.270 nan 0.000 0.458 69 G N 2.176 110.883 108.800 -0.155 0.000 2.661 69 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.272 69 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.272 69 G C 0.108 174.883 174.900 -0.209 0.000 1.296 69 G CA -0.373 44.545 45.100 -0.303 0.000 0.998 69 G HN 0.562 nan 8.290 nan 0.000 0.553 70 E N -0.671 119.420 120.200 -0.183 0.000 2.494 70 E HA 0.151 4.501 4.350 -0.000 0.000 0.262 70 E C 0.227 176.756 176.600 -0.118 0.000 1.294 70 E CA -0.180 56.143 56.400 -0.127 0.000 1.062 70 E CB 0.194 29.833 29.700 -0.102 0.000 0.982 70 E HN 0.509 nan 8.360 nan 0.000 0.495 71 K N -0.368 119.980 120.400 -0.086 0.000 2.156 71 K HA 0.468 4.787 4.320 -0.000 0.000 0.271 71 K C -1.236 175.343 176.600 -0.035 0.000 0.995 71 K CA -0.761 55.484 56.287 -0.070 0.000 0.890 71 K CB 1.089 33.554 32.500 -0.058 0.000 1.073 71 K HN 0.466 nan 8.250 nan 0.000 0.454 72 V N 1.910 121.821 119.914 -0.005 0.000 2.531 72 V HA 0.526 4.646 4.120 -0.000 0.000 0.301 72 V C -0.831 175.282 176.094 0.031 0.000 1.034 72 V CA -1.113 61.201 62.300 0.024 0.000 0.865 72 V CB 1.381 33.244 31.823 0.068 0.000 0.995 72 V HN 0.634 nan 8.190 nan 0.000 0.424 73 K N 4.909 125.316 120.400 0.012 0.000 2.227 73 K HA 0.617 4.937 4.320 -0.000 0.000 0.280 73 K C -0.845 175.759 176.600 0.008 0.000 1.041 73 K CA -0.241 56.050 56.287 0.007 0.000 0.905 73 K CB 2.366 34.862 32.500 -0.007 0.000 1.068 73 K HN 0.715 nan 8.250 nan 0.000 0.470 74 I N 3.479 124.056 120.570 0.011 0.000 2.359 74 I HA 0.133 4.303 4.170 -0.000 0.000 0.284 74 I C -0.458 175.656 176.117 -0.006 0.000 1.018 74 I CA -0.976 60.327 61.300 0.004 0.000 1.173 74 I CB 1.442 39.448 38.000 0.010 0.000 1.326 74 I HN 0.096 nan 8.210 nan 0.000 0.462 75 V N 6.681 126.589 119.914 -0.011 0.000 2.427 75 V HA 0.361 4.481 4.120 -0.000 0.000 0.286 75 V C 0.091 176.172 176.094 -0.022 0.000 1.034 75 V CA -0.725 61.565 62.300 -0.018 0.000 0.893 75 V CB 1.489 33.301 31.823 -0.017 0.000 0.982 75 V HN 0.601 nan 8.190 nan 0.000 0.452 76 K N 5.002 125.362 120.400 -0.067 0.000 2.592 76 K HA 0.415 4.735 4.320 -0.000 0.000 0.212 76 K C -1.349 175.101 176.600 -0.250 0.000 1.013 76 K CA -0.257 55.945 56.287 -0.141 0.000 1.034 76 K CB 1.389 33.776 32.500 -0.188 0.000 1.292 76 K HN 0.619 nan 8.250 nan 0.000 0.521 77 F N 2.504 122.312 119.950 -0.237 0.000 2.426 77 F HA 0.383 4.910 4.527 -0.000 0.000 0.348 77 F C -0.397 175.335 175.800 -0.115 0.000 1.124 77 F CA -0.873 57.000 58.000 -0.211 0.000 1.008 77 F CB 0.949 39.876 39.000 -0.121 0.000 1.139 77 F HN 0.196 nan 8.300 nan 0.000 0.452 78 R N 6.737 126.806 120.500 -0.718 0.000 2.246 78 R HA 0.367 4.707 4.340 -0.000 0.000 0.332 78 R C -0.227 175.638 176.300 -0.724 0.000 0.974 78 R CA -0.909 54.928 56.100 -0.439 0.000 0.837 78 R CB 0.611 30.875 30.300 -0.060 0.000 1.145 78 R HN 0.874 nan 8.270 nan 0.000 0.467 79 R N 3.361 123.583 120.500 -0.463 0.000 2.758 79 R HA -0.016 4.324 4.340 -0.000 0.000 0.263 79 R C 0.206 176.427 176.300 -0.132 0.000 1.010 79 R CA 0.180 56.148 56.100 -0.219 0.000 1.114 79 R CB 0.323 30.668 30.300 0.076 0.000 0.985 79 R HN 0.847 nan 8.270 nan 0.000 0.439 80 R N -1.061 119.417 120.500 -0.037 0.000 1.384 80 R HA -0.238 4.102 4.340 -0.000 0.000 0.053 80 R C -0.063 176.226 176.300 -0.017 0.000 0.951 80 R CA 2.270 58.367 56.100 -0.005 0.000 1.970 80 R CB -1.483 28.816 30.300 -0.001 0.000 0.294 80 R HN 0.663 nan 8.270 nan 0.000 0.723 81 K N 1.486 121.861 120.400 -0.042 0.000 2.229 81 K HA -0.002 4.318 4.320 -0.000 0.000 0.250 81 K C 0.488 177.131 176.600 0.072 0.000 1.016 81 K CA 0.294 56.583 56.287 0.003 0.000 0.866 81 K CB -0.057 32.444 32.500 0.001 0.000 1.028 81 K HN 0.269 nan 8.250 nan 0.000 0.514 82 H N 0.025 119.087 119.070 -0.013 0.000 2.540 82 H HA 0.195 4.751 4.556 -0.000 0.000 0.264 82 H C -1.363 174.016 175.328 0.085 0.000 1.427 82 H CA -0.308 55.750 56.048 0.016 0.000 1.103 82 H CB -0.922 28.853 29.762 0.021 0.000 1.572 82 H HN 0.384 nan 8.280 nan 0.000 0.511 83 Y N 1.056 121.290 120.300 -0.110 0.000 2.361 83 Y HA 0.518 5.068 4.550 -0.000 0.000 0.337 83 Y C -0.920 174.876 175.900 -0.173 0.000 0.965 83 Y CA -1.056 56.960 58.100 -0.141 0.000 1.091 83 Y CB 0.936 39.323 38.460 -0.122 0.000 1.182 83 Y HN 0.214 nan 8.280 nan 0.000 0.450 84 R N 5.811 126.115 120.500 -0.328 0.000 2.579 84 R HA 0.403 4.743 4.340 -0.000 0.000 0.260 84 R C -2.365 173.777 176.300 -0.264 0.000 1.103 84 R CA -0.669 55.260 56.100 -0.285 0.000 0.942 84 R CB 2.030 32.361 30.300 0.053 0.000 1.251 84 R HN 0.837 nan 8.270 nan 0.000 0.450 85 K N 3.169 123.412 120.400 -0.263 0.000 2.565 85 K HA 0.250 4.570 4.320 -0.000 0.000 0.251 85 K C -1.372 175.188 176.600 -0.066 0.000 0.956 85 K CA -0.714 55.498 56.287 -0.126 0.000 0.809 85 K CB 2.669 35.108 32.500 -0.103 0.000 1.267 85 K HN 0.524 nan 8.250 nan 0.000 0.438 86 Q N 1.682 121.467 119.800 -0.025 0.000 2.309 86 Q HA 0.386 4.726 4.340 -0.000 0.000 0.264 86 Q C -1.384 174.618 176.000 0.004 0.000 1.008 86 Q CA -0.526 55.270 55.803 -0.012 0.000 0.853 86 Q CB 2.452 31.184 28.738 -0.011 0.000 1.314 86 Q HN 0.377 nan 8.270 nan 0.000 0.448 87 Q N 0.919 120.725 119.800 0.010 0.000 2.364 87 Q HA 0.539 4.879 4.340 -0.000 0.000 0.257 87 Q C -1.511 174.510 176.000 0.035 0.000 0.956 87 Q CA -0.461 55.357 55.803 0.026 0.000 0.924 87 Q CB 1.564 30.321 28.738 0.032 0.000 1.413 87 Q HN 0.846 nan 8.270 nan 0.000 0.418 88 G N 1.634 110.459 108.800 0.042 0.000 2.400 88 G HA2 0.535 4.495 3.960 -0.000 0.000 0.333 88 G HA3 0.535 4.495 3.960 -0.000 0.000 0.333 88 G C -1.383 173.578 174.900 0.101 0.000 1.143 88 G CA -0.054 45.077 45.100 0.051 0.000 0.914 88 G HN 0.638 nan 8.290 nan 0.000 0.480 89 H N -0.096 118.965 119.070 -0.014 0.000 2.855 89 H HA 0.700 5.256 4.556 -0.000 0.000 0.363 89 H C 0.669 175.976 175.328 -0.036 0.000 1.185 89 H CA -0.991 55.050 56.048 -0.012 0.000 1.174 89 H CB 2.167 31.928 29.762 -0.002 0.000 1.857 89 H HN 0.428 nan 8.280 nan 0.000 0.565 90 R N 0.527 120.538 120.500 -0.814 0.000 2.688 90 R HA 0.078 4.418 4.340 -0.000 0.000 0.236 90 R C -0.644 175.320 176.300 -0.561 0.000 0.981 90 R CA 0.190 55.978 56.100 -0.519 0.000 1.139 90 R CB 0.564 30.639 30.300 -0.375 0.000 1.677 90 R HN 0.780 nan 8.270 nan 0.000 0.554 91 Q N -1.185 118.093 119.800 -0.870 0.000 0.503 91 Q HA -0.242 4.098 4.340 -0.000 0.000 0.219 91 Q C -1.760 174.153 176.000 -0.144 0.000 1.105 91 Q CA 1.466 57.139 55.803 -0.217 0.000 0.198 91 Q CB -0.433 28.328 28.738 0.038 0.000 5.618 91 Q HN 0.249 nan 8.270 nan 0.000 0.294 92 W N 1.653 123.021 121.300 0.113 0.000 2.882 92 W HA 0.768 5.428 4.660 -0.000 0.000 0.345 92 W C -0.622 176.085 176.519 0.312 0.000 1.125 92 W CA -0.101 57.356 57.345 0.186 0.000 1.167 92 W CB 1.520 31.033 29.460 0.089 0.000 1.431 92 W HN 0.584 nan 8.180 nan 0.000 0.543 93 F N 0.133 120.282 119.950 0.332 0.000 2.672 93 F HA 0.706 5.233 4.527 -0.000 0.000 0.311 93 F C -0.895 175.037 175.800 0.221 0.000 1.113 93 F CA -1.065 57.056 58.000 0.202 0.000 0.996 93 F CB 1.074 40.147 39.000 0.121 0.000 1.286 93 F HN 0.194 nan 8.300 nan 0.000 0.441 94 T N 0.173 114.742 114.554 0.025 0.000 2.829 94 T HA 0.500 4.850 4.350 -0.000 0.000 0.280 94 T C -1.190 173.568 174.700 0.096 0.000 0.999 94 T CA -0.742 61.365 62.100 0.010 0.000 0.983 94 T CB 2.011 70.822 68.868 -0.095 0.000 0.968 94 T HN 0.627 nan 8.240 nan 0.000 0.446 95 D N 1.436 121.896 120.400 0.099 0.000 2.229 95 D HA 0.601 5.241 4.640 -0.000 0.000 0.249 95 D C -0.083 176.284 176.300 0.111 0.000 1.027 95 D CA -0.265 53.801 54.000 0.111 0.000 0.923 95 D CB 2.169 43.019 40.800 0.084 0.000 1.174 95 D HN 0.651 nan 8.370 nan 0.000 0.443 96 V N -1.138 118.840 119.914 0.106 0.000 3.012 96 V HA 0.408 4.528 4.120 -0.000 0.000 0.307 96 V C 0.515 176.657 176.094 0.081 0.000 1.166 96 V CA -0.912 61.448 62.300 0.101 0.000 0.974 96 V CB 2.370 34.284 31.823 0.152 0.000 1.040 96 V HN 0.497 nan 8.190 nan 0.000 0.428 97 K N 1.147 121.584 120.400 0.061 0.000 2.308 97 K HA 0.449 4.769 4.320 -0.000 0.000 0.197 97 K C -0.267 176.362 176.600 0.048 0.000 1.049 97 K CA 0.264 56.580 56.287 0.049 0.000 0.991 97 K CB 0.064 32.583 32.500 0.031 0.000 0.836 97 K HN 0.731 nan 8.250 nan 0.000 0.500 98 I N 1.695 122.294 120.570 0.049 0.000 8.192 98 I HA -0.232 3.938 4.170 -0.000 0.000 0.126 98 I C -0.288 175.841 176.117 0.019 0.000 1.847 98 I CA 1.125 62.448 61.300 0.037 0.000 2.049 98 I CB -1.202 36.829 38.000 0.051 0.000 3.776 98 I HN 0.361 nan 8.210 nan 0.000 0.173 99 T N 1.221 115.777 114.554 0.003 0.000 3.516 99 T HA 0.647 4.997 4.350 -0.000 0.000 0.300 99 T C 0.779 175.472 174.700 -0.011 0.000 0.995 99 T CA -0.008 62.092 62.100 0.000 0.000 0.982 99 T CB 0.622 69.489 68.868 -0.002 0.000 1.199 99 T HN 0.844 nan 8.240 nan 0.000 0.481 100 G N 1.635 110.424 108.800 -0.018 0.000 2.754 100 G HA2 0.568 4.528 3.960 -0.000 0.000 0.210 100 G HA3 0.568 4.528 3.960 -0.000 0.000 0.210 100 G C -0.212 174.678 174.900 -0.016 0.000 2.092 100 G CA -0.689 44.395 45.100 -0.028 0.000 0.766 100 G HN 0.497 nan 8.290 nan 0.000 0.745 101 I N 0.416 120.973 120.570 -0.022 0.000 8.714 101 I HA -0.142 4.028 4.170 -0.000 0.000 0.126 101 I C -0.155 175.964 176.117 0.004 0.000 1.854 101 I CA 0.909 62.208 61.300 -0.002 0.000 2.050 101 I CB -1.681 36.331 38.000 0.020 0.000 3.870 101 I HN 1.025 nan 8.210 nan 0.000 0.173 102 S N 4.308 120.014 115.700 0.010 0.000 2.543 102 S HA 0.899 5.369 4.470 -0.000 0.000 0.274 102 S C -0.405 174.209 174.600 0.022 0.000 1.149 102 S CA -0.270 57.937 58.200 0.012 0.000 0.866 102 S CB 2.131 65.332 63.200 0.002 0.000 1.111 102 S HN 1.702 nan 8.310 nan 0.000 0.457 103 A N 0.000 122.834 122.820 0.023 0.000 2.254 103 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 103 A CA 0.000 52.054 52.037 0.029 0.000 0.836 103 A CB 0.000 19.015 19.000 0.025 0.000 0.831 103 A HN 0.000 nan 8.150 nan 0.000 0.486