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 1txy_1_A DATA FIRST_RESID 2 DATA SEQUENCE TNRLVLSGTV CRAPLRKVSP SGIPHCQFVL EHRSVQEEAG FHRQAWCQXP DATA SEQUENCE VIVSGHENQA ITHSITVGSR ITVQGFISCX XXXXXXXKXV LHAEQIELI 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.699 174.700 -0.001 0.000 1.109 2 T CA 0.000 62.095 62.100 -0.009 0.000 1.349 2 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 3 N N 1.271 119.979 118.700 0.013 0.000 2.793 3 N HA 0.431 5.170 4.740 -0.003 0.000 0.251 3 N C -1.171 174.389 175.510 0.084 0.000 1.308 3 N CA -0.480 52.598 53.050 0.046 0.000 0.781 3 N CB 0.814 39.330 38.487 0.048 0.000 1.439 3 N HN 0.540 nan 8.380 nan 0.000 0.562 4 R N 3.322 123.859 120.500 0.062 0.000 2.515 4 R HA 0.446 4.784 4.340 -0.003 0.000 0.291 4 R C -2.084 174.235 176.300 0.032 0.000 1.046 4 R CA -0.656 55.481 56.100 0.062 0.000 0.914 4 R CB 1.125 31.451 30.300 0.043 0.000 1.191 4 R HN 0.364 nan 8.270 nan 0.000 0.435 5 L N 5.007 126.244 121.223 0.025 0.000 2.341 5 L HA 0.620 4.958 4.340 -0.003 0.000 0.278 5 L C -1.553 175.307 176.870 -0.017 0.000 1.005 5 L CA -0.573 54.260 54.840 -0.012 0.000 0.818 5 L CB 2.179 44.218 42.059 -0.034 0.000 1.259 5 L HN 0.396 nan 8.230 nan 0.000 0.418 6 V N 6.077 125.975 119.914 -0.027 0.000 2.444 6 V HA 0.604 4.723 4.120 -0.003 0.000 0.294 6 V C -0.869 175.200 176.094 -0.042 0.000 1.022 6 V CA -0.507 61.780 62.300 -0.020 0.000 0.850 6 V CB 1.478 33.298 31.823 -0.005 0.000 0.992 6 V HN 0.665 nan 8.190 nan 0.000 0.426 7 L N 4.609 125.811 121.223 -0.034 0.000 2.476 7 L HA 0.704 5.042 4.340 -0.003 0.000 0.269 7 L C -0.074 176.818 176.870 0.037 0.000 0.965 7 L CA 0.405 55.216 54.840 -0.049 0.000 0.845 7 L CB 2.401 44.394 42.059 -0.109 0.000 1.259 7 L HN 0.661 nan 8.230 nan 0.000 0.403 8 S N 2.186 117.955 115.700 0.115 0.000 2.654 8 S HA 1.015 5.483 4.470 -0.003 0.000 0.283 8 S C 0.064 174.775 174.600 0.185 0.000 1.180 8 S CA 0.005 58.280 58.200 0.126 0.000 1.021 8 S CB 1.658 64.917 63.200 0.099 0.000 1.018 8 S HN 1.085 nan 8.310 nan 0.000 0.532 9 G N 0.125 108.983 108.800 0.095 0.000 2.325 9 G HA2 0.459 4.417 3.960 -0.003 0.000 0.295 9 G HA3 0.459 4.417 3.960 -0.003 0.000 0.295 9 G C -1.655 173.266 174.900 0.035 0.000 1.274 9 G CA -0.644 44.492 45.100 0.060 0.000 0.857 9 G HN 0.629 nan 8.290 nan 0.000 0.499 10 T N 0.517 115.089 114.554 0.029 0.000 2.807 10 T HA 0.536 4.884 4.350 -0.003 0.000 0.279 10 T C 0.154 174.875 174.700 0.035 0.000 0.993 10 T CA -0.298 61.815 62.100 0.020 0.000 0.970 10 T CB 1.742 70.620 68.868 0.017 0.000 0.950 10 T HN 0.580 nan 8.240 nan 0.000 0.441 11 V N 3.336 123.258 119.914 0.013 0.000 2.485 11 V HA 0.022 4.140 4.120 -0.003 0.000 0.287 11 V C 1.507 177.621 176.094 0.033 0.000 1.022 11 V CA 0.020 62.336 62.300 0.027 0.000 1.067 11 V CB 0.026 31.792 31.823 -0.095 0.000 0.967 11 V HN 1.253 nan 8.190 nan 0.000 0.479 12 C N 3.501 122.841 119.300 0.065 0.000 3.228 12 C HA 0.495 4.954 4.460 -0.003 0.000 0.290 12 C C 0.770 175.792 174.990 0.054 0.000 1.301 12 C CA -0.557 58.495 59.018 0.056 0.000 1.703 12 C CB -0.747 27.035 27.740 0.068 0.000 2.141 12 C HN 0.820 nan 8.230 nan 0.000 0.656 13 R N 1.223 121.766 120.500 0.072 0.000 2.515 13 R HA 0.590 4.928 4.340 -0.003 0.000 0.291 13 R C -0.321 176.026 176.300 0.078 0.000 1.046 13 R CA -0.044 56.096 56.100 0.066 0.000 0.914 13 R CB 1.635 31.975 30.300 0.065 0.000 1.191 13 R HN 0.389 nan 8.270 nan 0.000 0.435 14 A N 5.066 127.905 122.820 0.033 0.000 2.466 14 A HA 0.293 4.611 4.320 -0.003 0.000 0.238 14 A C -2.113 175.497 177.584 0.042 0.000 1.074 14 A CA -0.964 51.074 52.037 0.003 0.000 0.774 14 A CB -0.235 18.757 19.000 -0.014 0.000 1.015 14 A HN 0.498 nan 8.150 nan 0.000 0.498 15 P HA 0.132 nan 4.420 nan 0.000 0.260 15 P C -0.586 176.731 177.300 0.029 0.000 1.207 15 P CA -0.016 63.122 63.100 0.064 0.000 0.780 15 P CB 0.091 31.770 31.700 -0.035 0.000 0.789 16 L N 5.623 126.872 121.223 0.044 0.000 2.361 16 L HA 0.210 4.549 4.340 -0.003 0.000 0.278 16 L C 0.377 177.260 176.870 0.022 0.000 1.113 16 L CA 0.504 55.358 54.840 0.023 0.000 0.849 16 L CB -0.109 41.960 42.059 0.016 0.000 1.155 16 L HN 0.289 nan 8.230 nan 0.000 0.452 17 R N 5.237 125.747 120.500 0.016 0.000 2.637 17 R HA 0.710 5.049 4.340 -0.003 0.000 0.291 17 R C -1.008 175.314 176.300 0.038 0.000 0.963 17 R CA -0.980 55.134 56.100 0.024 0.000 0.901 17 R CB 2.034 32.338 30.300 0.006 0.000 1.160 17 R HN 0.683 nan 8.270 nan 0.000 0.457 18 K N -0.592 119.842 120.400 0.057 0.000 2.578 18 K HA 0.536 4.854 4.320 -0.003 0.000 0.287 18 K C -1.587 175.061 176.600 0.080 0.000 1.010 18 K CA -0.912 55.413 56.287 0.064 0.000 0.889 18 K CB 1.817 34.352 32.500 0.058 0.000 1.514 18 K HN 0.243 nan 8.250 nan 0.000 0.424 19 V N 1.467 121.423 119.914 0.070 0.000 2.656 19 V HA 0.380 4.498 4.120 -0.003 0.000 0.307 19 V C -0.116 176.028 176.094 0.082 0.000 1.051 19 V CA -0.701 61.634 62.300 0.059 0.000 0.893 19 V CB 1.759 33.602 31.823 0.034 0.000 0.999 19 V HN 0.984 nan 8.190 nan 0.000 0.426 20 S N 4.637 120.401 115.700 0.106 0.000 2.614 20 S HA 0.349 4.817 4.470 -0.003 0.000 0.265 20 S C -1.621 173.015 174.600 0.059 0.000 1.303 20 S CA -0.766 57.495 58.200 0.101 0.000 1.000 20 S CB 1.048 64.333 63.200 0.142 0.000 0.935 20 S HN 0.546 nan 8.310 nan 0.000 0.551 21 P HA -0.114 nan 4.420 nan 0.000 0.216 21 P C 1.592 178.915 177.300 0.039 0.000 1.153 21 P CA 1.759 64.882 63.100 0.038 0.000 0.858 21 P CB -0.276 31.443 31.700 0.032 0.000 0.789 22 S N -1.999 113.727 115.700 0.043 0.000 2.603 22 S HA 0.159 4.628 4.470 -0.003 0.000 0.229 22 S C 1.556 176.185 174.600 0.048 0.000 0.972 22 S CA 0.640 58.866 58.200 0.043 0.000 0.935 22 S CB -1.298 61.929 63.200 0.044 0.000 0.769 22 S HN 0.335 nan 8.310 nan 0.000 0.536 23 G N 0.767 109.593 108.800 0.044 0.000 2.131 23 G HA2 -0.190 3.768 3.960 -0.003 0.000 0.223 23 G HA3 -0.190 3.768 3.960 -0.003 0.000 0.223 23 G C -0.142 174.762 174.900 0.007 0.000 0.990 23 G CA -0.086 45.046 45.100 0.054 0.000 0.671 23 G HN 0.587 nan 8.290 nan 0.000 0.521 24 I N 2.576 123.104 120.570 -0.070 0.000 2.304 24 I HA 0.303 4.471 4.170 -0.003 0.000 0.291 24 I C -1.770 174.125 176.117 -0.369 0.000 1.018 24 I CA -2.377 58.757 61.300 -0.275 0.000 1.260 24 I CB 1.411 39.276 38.000 -0.225 0.000 1.390 24 I HN -0.093 nan 8.210 nan 0.000 0.475 25 P HA 0.162 nan 4.420 nan 0.000 0.275 25 P C -1.031 176.002 177.300 -0.444 0.000 1.227 25 P CA 0.138 63.066 63.100 -0.288 0.000 0.781 25 P CB 0.753 32.342 31.700 -0.185 0.000 0.906 26 H N 0.536 119.582 119.070 -0.041 0.000 2.679 26 H HA 0.365 4.920 4.556 -0.003 0.000 0.360 26 H C -0.590 174.722 175.328 -0.027 0.000 1.105 26 H CA -0.418 55.608 56.048 -0.036 0.000 1.196 26 H CB 2.144 31.886 29.762 -0.032 0.000 1.636 26 H HN 0.492 nan 8.280 nan 0.000 0.531 27 C N 3.709 123.066 119.300 0.094 0.000 2.431 27 C HA 0.477 4.935 4.460 -0.003 0.000 0.321 27 C C -1.105 173.910 174.990 0.042 0.000 1.202 27 C CA -0.314 58.742 59.018 0.063 0.000 1.398 27 C CB 0.724 28.495 27.740 0.051 0.000 2.047 27 C HN 0.832 nan 8.230 nan 0.000 0.465 28 Q N 4.569 124.388 119.800 0.032 0.000 2.321 28 Q HA 0.724 5.063 4.340 -0.003 0.000 0.270 28 Q C -0.980 175.045 176.000 0.042 0.000 1.032 28 Q CA -0.309 55.456 55.803 -0.064 0.000 0.784 28 Q CB 2.287 30.970 28.738 -0.093 0.000 1.264 28 Q HN 0.795 nan 8.270 nan 0.000 0.448 29 F N -1.300 118.600 119.950 -0.083 0.000 2.726 29 F HA 0.869 5.396 4.527 -0.001 0.000 0.324 29 F C -1.315 174.439 175.800 -0.076 0.000 1.140 29 F CA -1.317 56.640 58.000 -0.071 0.000 0.964 29 F CB 0.818 39.778 39.000 -0.066 0.000 1.399 29 F HN 0.154 nan 8.300 nan 0.000 0.491 30 V N 2.082 122.102 119.914 0.176 0.000 2.604 30 V HA 0.536 4.654 4.120 -0.003 0.000 0.305 30 V C -1.239 174.953 176.094 0.163 0.000 1.043 30 V CA -0.635 61.688 62.300 0.038 0.000 0.888 30 V CB 1.628 33.457 31.823 0.009 0.000 0.995 30 V HN 0.758 nan 8.190 nan 0.000 0.429 31 L N 3.919 125.179 121.223 0.061 0.000 2.298 31 L HA 0.546 4.884 4.340 -0.003 0.000 0.284 31 L C -0.030 176.840 176.870 0.000 0.000 1.013 31 L CA 0.000 54.898 54.840 0.096 0.000 0.824 31 L CB 1.381 43.502 42.059 0.103 0.000 1.221 31 L HN 0.815 nan 8.230 nan 0.000 0.418 32 E N 4.551 124.762 120.200 0.017 0.000 2.089 32 E HA 0.130 4.478 4.350 -0.003 0.000 0.284 32 E C -1.106 175.494 176.600 -0.001 0.000 1.023 32 E CA -0.422 55.963 56.400 -0.025 0.000 0.819 32 E CB 0.383 30.113 29.700 0.051 0.000 1.076 32 E HN 0.645 nan 8.360 nan 0.000 0.396 33 H N 5.932 124.902 119.070 -0.166 0.000 2.467 33 H HA 0.368 4.922 4.556 -0.003 0.000 0.326 33 H C -0.880 174.435 175.328 -0.023 0.000 1.094 33 H CA -0.663 55.329 56.048 -0.093 0.000 1.253 33 H CB 0.784 30.478 29.762 -0.113 0.000 1.439 33 H HN 0.642 nan 8.280 nan 0.000 0.479 34 R N 2.818 122.986 120.500 -0.554 0.000 2.564 34 R HA 0.542 4.880 4.340 -0.003 0.000 0.284 34 R C -1.711 174.320 176.300 -0.448 0.000 1.031 34 R CA -0.835 55.103 56.100 -0.270 0.000 0.904 34 R CB 1.668 31.994 30.300 0.043 0.000 1.199 34 R HN 0.689 nan 8.270 nan 0.000 0.443 35 S N 0.604 116.180 115.700 -0.207 0.000 2.636 35 S HA 0.353 4.822 4.470 -0.003 0.000 0.266 35 S C -1.516 173.094 174.600 0.017 0.000 1.147 35 S CA -0.851 57.289 58.200 -0.100 0.000 0.815 35 S CB 1.739 64.897 63.200 -0.072 0.000 1.119 35 S HN 0.571 nan 8.310 nan 0.000 0.470 36 V N 1.700 121.609 119.914 -0.008 0.000 2.398 36 V HA 0.648 4.766 4.120 -0.003 0.000 0.286 36 V C -1.108 174.964 176.094 -0.038 0.000 1.026 36 V CA -0.077 62.214 62.300 -0.016 0.000 0.868 36 V CB 1.348 33.126 31.823 -0.076 0.000 0.982 36 V HN 0.882 nan 8.190 nan 0.000 0.443 37 Q N 4.084 123.889 119.800 0.007 0.000 2.351 37 Q HA 0.486 4.825 4.340 -0.003 0.000 0.273 37 Q C -0.802 175.198 176.000 0.001 0.000 1.077 37 Q CA -0.541 55.261 55.803 -0.001 0.000 0.843 37 Q CB 2.487 31.249 28.738 0.040 0.000 1.367 37 Q HN 0.856 nan 8.270 nan 0.000 0.449 38 E N 1.233 121.426 120.200 -0.013 0.000 2.216 38 E HA 0.263 4.611 4.350 -0.003 0.000 0.279 38 E C -1.139 175.364 176.600 -0.161 0.000 0.997 38 E CA -0.051 56.350 56.400 0.002 0.000 0.817 38 E CB 1.036 30.766 29.700 0.051 0.000 1.096 38 E HN 0.497 nan 8.360 nan 0.000 0.393 39 E N 3.011 122.942 120.200 -0.448 0.000 2.274 39 E HA 0.372 4.720 4.350 -0.003 0.000 0.269 39 E C -0.954 174.994 176.600 -1.086 0.000 0.891 39 E CA -0.073 55.952 56.400 -0.625 0.000 0.784 39 E CB 1.294 30.694 29.700 -0.501 0.000 1.225 39 E HN 0.719 nan 8.360 nan 0.000 0.412 40 A N 3.272 125.806 122.820 -0.477 0.000 2.783 40 A HA -0.225 4.093 4.320 -0.003 0.000 0.292 40 A C 1.227 178.678 177.584 -0.223 0.000 1.495 40 A CA 1.811 53.693 52.037 -0.258 0.000 0.787 40 A CB -2.347 16.648 19.000 -0.009 0.000 1.017 40 A HN 1.752 nan 8.150 nan 0.000 0.516 41 G N -3.198 105.448 108.800 -0.257 0.000 2.199 41 G HA2 -0.092 3.867 3.960 -0.003 0.000 0.254 41 G HA3 -0.092 3.867 3.960 -0.003 0.000 0.254 41 G C 0.104 174.948 174.900 -0.094 0.000 0.982 41 G CA 0.651 45.680 45.100 -0.118 0.000 0.632 41 G HN 2.307 nan 8.290 nan 0.000 0.529 42 F N 0.161 120.100 119.950 -0.020 0.000 2.492 42 F HA 0.868 5.393 4.527 -0.003 0.000 0.327 42 F C 0.084 175.927 175.800 0.071 0.000 1.079 42 F CA -2.342 55.630 58.000 -0.046 0.000 0.967 42 F CB 0.846 39.840 39.000 -0.010 0.000 1.169 42 F HN 0.018 nan 8.300 nan 0.000 0.472 43 H N 2.238 121.437 119.070 0.216 0.000 2.580 43 H HA 0.517 5.072 4.556 -0.002 0.000 0.322 43 H C -0.447 175.015 175.328 0.223 0.000 1.082 43 H CA -0.627 55.504 56.048 0.139 0.000 1.383 43 H CB 1.244 31.060 29.762 0.089 0.000 1.450 43 H HN 0.795 nan 8.280 nan 0.000 0.505 44 R N 2.435 123.119 120.500 0.306 0.000 2.725 44 R HA 0.289 4.628 4.340 -0.003 0.000 0.277 44 R C -1.006 175.393 176.300 0.165 0.000 0.987 44 R CA -0.835 55.419 56.100 0.256 0.000 0.901 44 R CB 1.889 32.388 30.300 0.331 0.000 1.207 44 R HN 0.653 nan 8.270 nan 0.000 0.463 45 Q N 2.563 122.447 119.800 0.142 0.000 2.304 45 Q HA 0.434 4.772 4.340 -0.003 0.000 0.260 45 Q C -1.360 174.739 176.000 0.165 0.000 0.965 45 Q CA -0.211 55.667 55.803 0.126 0.000 0.898 45 Q CB 1.341 30.138 28.738 0.099 0.000 1.196 45 Q HN 0.661 nan 8.270 nan 0.000 0.402 46 A N 4.600 127.536 122.820 0.194 0.000 2.342 46 A HA 0.608 4.926 4.320 -0.003 0.000 0.323 46 A C -1.914 175.890 177.584 0.367 0.000 1.125 46 A CA -0.578 51.612 52.037 0.254 0.000 0.785 46 A CB 0.656 19.802 19.000 0.243 0.000 1.221 46 A HN 0.863 nan 8.150 nan 0.000 0.463 47 W N 2.122 123.511 121.300 0.149 0.000 3.129 47 W HA 0.592 5.250 4.660 -0.003 0.000 0.333 47 W C -1.530 175.063 176.519 0.124 0.000 1.141 47 W CA -0.472 56.957 57.345 0.141 0.000 1.224 47 W CB 1.779 31.278 29.460 0.066 0.000 1.393 47 W HN 0.938 nan 8.180 nan 0.000 0.499 48 C N 5.492 124.308 119.300 -0.807 0.000 3.090 48 C HA 0.539 4.997 4.460 -0.003 0.000 0.347 48 C C -0.623 173.782 174.990 -0.976 0.000 1.147 48 C CA -0.271 58.188 59.018 -0.931 0.000 1.305 48 C CB 1.377 28.890 27.740 -0.379 0.000 1.692 48 C HN 0.822 nan 8.230 nan 0.000 0.506 52 V N 2.476 122.034 119.914 -0.593 0.000 2.656 52 V HA 0.634 4.753 4.120 -0.003 0.000 0.307 52 V C -0.269 175.391 176.094 -0.724 0.000 1.051 52 V CA -0.604 61.247 62.300 -0.748 0.000 0.893 52 V CB 2.267 33.413 31.823 -1.129 0.000 0.999 52 V HN 0.673 nan 8.190 nan 0.000 0.426 53 I N 4.242 124.463 120.570 -0.583 0.000 2.465 53 I HA 0.666 4.834 4.170 -0.003 0.000 0.291 53 I C -1.156 174.815 176.117 -0.244 0.000 1.014 53 I CA -0.593 60.465 61.300 -0.403 0.000 1.093 53 I CB 1.868 39.612 38.000 -0.427 0.000 1.267 53 I HN 0.403 nan 8.210 nan 0.000 0.431 54 V N 6.505 126.367 119.914 -0.088 0.000 2.350 54 V HA 0.479 4.597 4.120 -0.003 0.000 0.285 54 V C -0.107 176.007 176.094 0.033 0.000 1.014 54 V CA -0.301 61.998 62.300 -0.002 0.000 0.831 54 V CB 1.117 32.979 31.823 0.064 0.000 1.000 54 V HN 0.775 nan 8.190 nan 0.000 0.433 55 S N 2.822 118.550 115.700 0.047 0.000 2.568 55 S HA 0.943 5.412 4.470 -0.003 0.000 0.302 55 S C 0.298 174.845 174.600 -0.089 0.000 1.082 55 S CA 0.070 58.268 58.200 -0.003 0.000 1.009 55 S CB 1.817 65.126 63.200 0.182 0.000 1.069 55 S HN 1.627 nan 8.310 nan 0.000 0.500 56 G N 1.387 110.033 108.800 -0.256 0.000 2.699 56 G HA2 -0.133 3.825 3.960 -0.003 0.000 0.686 56 G HA3 -0.133 3.825 3.960 -0.003 0.000 0.686 56 G C 0.006 174.775 174.900 -0.218 0.000 1.301 56 G CA -0.573 44.384 45.100 -0.239 0.000 0.816 56 G HN 0.800 nan 8.290 nan 0.000 0.595 57 H N 0.676 119.729 119.070 -0.029 0.000 2.428 57 H HA -0.017 4.536 4.556 -0.004 0.000 0.296 57 H C 2.484 177.816 175.328 0.008 0.000 1.062 57 H CA 1.833 57.875 56.048 -0.010 0.000 1.350 57 H CB 0.239 29.997 29.762 -0.007 0.000 1.403 57 H HN 0.666 nan 8.280 nan 0.000 0.533 58 E N 0.659 120.938 120.200 0.131 0.000 2.204 58 E HA -0.081 4.267 4.350 -0.003 0.000 0.194 58 E C 1.145 177.786 176.600 0.068 0.000 0.989 58 E CA 0.631 57.085 56.400 0.090 0.000 0.824 58 E CB 0.119 29.862 29.700 0.072 0.000 0.756 58 E HN 0.340 nan 8.360 nan 0.000 0.477 59 N N -0.338 118.397 118.700 0.059 0.000 2.187 59 N HA 0.038 4.777 4.740 -0.003 0.000 0.212 59 N C 0.817 176.362 175.510 0.059 0.000 1.152 59 N CA 0.034 53.117 53.050 0.055 0.000 0.872 59 N CB 0.643 39.161 38.487 0.051 0.000 1.025 59 N HN 0.054 nan 8.380 nan 0.000 0.514 60 Q N 0.919 120.759 119.800 0.067 0.000 2.119 60 Q HA 0.091 4.430 4.340 -0.003 0.000 0.201 60 Q C 1.988 178.075 176.000 0.143 0.000 0.972 60 Q CA 0.895 56.748 55.803 0.083 0.000 0.847 60 Q CB -0.415 28.379 28.738 0.094 0.000 0.903 60 Q HN 0.326 nan 8.270 nan 0.000 0.433 61 A N 1.670 124.571 122.820 0.135 0.000 1.859 61 A HA -0.230 4.088 4.320 -0.003 0.000 0.218 61 A C 2.129 179.797 177.584 0.139 0.000 1.209 61 A CA 1.746 53.870 52.037 0.144 0.000 0.639 61 A CB -1.055 17.989 19.000 0.073 0.000 0.835 61 A HN 0.407 nan 8.150 nan 0.000 0.450 62 I N -0.609 120.006 120.570 0.076 0.000 2.335 62 I HA -0.234 3.934 4.170 -0.003 0.000 0.251 62 I C 2.248 178.372 176.117 0.013 0.000 1.129 62 I CA 2.011 63.336 61.300 0.041 0.000 1.402 62 I CB -0.246 37.768 38.000 0.024 0.000 1.069 62 I HN 0.352 nan 8.210 nan 0.000 0.424 63 T N 0.032 114.585 114.554 -0.000 0.000 2.778 63 T HA -0.236 4.113 4.350 -0.003 0.000 0.269 63 T C 1.573 176.169 174.700 -0.173 0.000 1.050 63 T CA 1.337 63.374 62.100 -0.104 0.000 1.137 63 T CB -0.477 68.330 68.868 -0.102 0.000 0.860 63 T HN 0.502 nan 8.240 nan 0.000 0.468 64 H N 0.296 119.343 119.070 -0.038 0.000 2.563 64 H HA 0.167 4.722 4.556 -0.001 0.000 0.272 64 H C 1.650 176.948 175.328 -0.049 0.000 1.005 64 H CA 0.511 56.537 56.048 -0.037 0.000 1.171 64 H CB 0.222 29.973 29.762 -0.018 0.000 1.351 64 H HN 0.278 nan 8.280 nan 0.000 0.602 65 S N 0.382 116.092 115.700 0.017 0.000 2.557 65 S HA 0.206 4.674 4.470 -0.003 0.000 0.223 65 S C 0.731 175.284 174.600 -0.078 0.000 0.969 65 S CA -0.153 58.037 58.200 -0.017 0.000 0.927 65 S CB 0.557 63.751 63.200 -0.011 0.000 0.806 65 S HN 0.172 nan 8.310 nan 0.000 0.489 66 I N 3.118 123.603 120.570 -0.142 0.000 2.312 66 I HA 0.303 4.471 4.170 -0.003 0.000 0.290 66 I C 0.368 176.363 176.117 -0.203 0.000 1.008 66 I CA -0.206 60.955 61.300 -0.231 0.000 1.226 66 I CB 1.397 39.136 38.000 -0.435 0.000 1.371 66 I HN 0.114 nan 8.210 nan 0.000 0.468 67 T N 2.071 116.534 114.554 -0.151 0.000 2.864 67 T HA 0.505 4.854 4.350 -0.003 0.000 0.289 67 T C -0.178 174.466 174.700 -0.093 0.000 1.082 67 T CA -0.841 61.195 62.100 -0.106 0.000 1.009 67 T CB 1.549 70.381 68.868 -0.060 0.000 1.234 67 T HN 0.082 nan 8.240 nan 0.000 0.526 68 V N 1.649 121.531 119.914 -0.054 0.000 2.557 68 V HA 0.420 4.538 4.120 -0.003 0.000 0.301 68 V C 1.741 177.819 176.094 -0.027 0.000 1.026 68 V CA 1.651 63.933 62.300 -0.030 0.000 1.137 68 V CB -0.167 31.651 31.823 -0.008 0.000 0.917 68 V HN 1.511 nan 8.190 nan 0.000 0.484 69 G N 3.889 112.676 108.800 -0.021 0.000 2.232 69 G HA2 -0.228 3.731 3.960 -0.003 0.000 0.226 69 G HA3 -0.228 3.731 3.960 -0.003 0.000 0.226 69 G C 0.431 175.314 174.900 -0.028 0.000 0.996 69 G CA 0.048 45.138 45.100 -0.017 0.000 0.626 69 G HN 0.723 nan 8.290 nan 0.000 0.509 70 S N 1.850 117.520 115.700 -0.051 0.000 2.525 70 S HA 0.418 4.887 4.470 -0.003 0.000 0.285 70 S C 0.677 175.249 174.600 -0.048 0.000 1.283 70 S CA -0.021 58.141 58.200 -0.063 0.000 1.072 70 S CB 0.527 63.660 63.200 -0.112 0.000 0.867 70 S HN 0.474 nan 8.310 nan 0.000 0.492 71 R N 3.026 123.506 120.500 -0.033 0.000 2.229 71 R HA 0.582 4.920 4.340 -0.003 0.000 0.328 71 R C 0.090 176.381 176.300 -0.016 0.000 1.009 71 R CA -0.264 55.826 56.100 -0.016 0.000 0.864 71 R CB 0.286 30.580 30.300 -0.010 0.000 1.085 71 R HN 0.650 nan 8.270 nan 0.000 0.453 72 I N -2.207 118.362 120.570 -0.000 0.000 3.191 72 I HA 0.594 4.762 4.170 -0.003 0.000 0.313 72 I C -0.802 175.337 176.117 0.037 0.000 1.193 72 I CA -0.942 60.363 61.300 0.009 0.000 0.968 72 I CB 2.824 40.820 38.000 -0.006 0.000 1.262 72 I HN 0.191 nan 8.210 nan 0.000 0.456 73 T N 2.267 116.844 114.554 0.039 0.000 2.841 73 T HA 0.622 4.970 4.350 -0.003 0.000 0.285 73 T C -0.701 174.028 174.700 0.049 0.000 0.991 73 T CA -0.448 61.679 62.100 0.044 0.000 0.966 73 T CB 1.874 70.761 68.868 0.033 0.000 0.962 73 T HN 0.431 nan 8.240 nan 0.000 0.438 74 V N 3.569 123.511 119.914 0.047 0.000 2.555 74 V HA 0.554 4.672 4.120 -0.003 0.000 0.302 74 V C -0.206 175.894 176.094 0.010 0.000 1.038 74 V CA -0.812 61.511 62.300 0.039 0.000 0.887 74 V CB 1.814 33.660 31.823 0.037 0.000 0.991 74 V HN 0.828 nan 8.190 nan 0.000 0.434 75 Q N 2.218 122.025 119.800 0.013 0.000 2.330 75 Q HA 0.726 5.065 4.340 -0.003 0.000 0.269 75 Q C -0.204 175.803 176.000 0.013 0.000 1.022 75 Q CA -0.057 55.754 55.803 0.013 0.000 0.796 75 Q CB 2.070 30.823 28.738 0.025 0.000 1.271 75 Q HN 1.028 nan 8.270 nan 0.000 0.450 76 G N 2.110 110.918 108.800 0.014 0.000 2.435 76 G HA2 0.359 4.317 3.960 -0.003 0.000 0.296 76 G HA3 0.359 4.317 3.960 -0.003 0.000 0.296 76 G C -1.848 173.106 174.900 0.091 0.000 1.240 76 G CA -0.582 44.538 45.100 0.033 0.000 0.872 76 G HN 0.613 nan 8.290 nan 0.000 0.480 77 F N 0.245 120.217 119.950 0.036 0.000 2.522 77 F HA 0.835 5.360 4.527 -0.002 0.000 0.324 77 F C 0.145 175.978 175.800 0.055 0.000 1.077 77 F CA -1.701 56.312 58.000 0.023 0.000 0.944 77 F CB 1.179 40.176 39.000 -0.004 0.000 1.175 77 F HN 0.593 nan 8.300 nan 0.000 0.468 78 I N 0.766 121.445 120.570 0.181 0.000 2.499 78 I HA 0.735 4.904 4.170 -0.003 0.000 0.296 78 I C -0.267 175.977 176.117 0.212 0.000 0.992 78 I CA -0.486 60.874 61.300 0.101 0.000 1.297 78 I CB 1.649 39.676 38.000 0.045 0.000 1.410 78 I HN 0.668 nan 8.210 nan 0.000 0.507 79 S N 3.719 119.519 115.700 0.167 0.000 2.548 79 S HA 0.665 5.134 4.470 -0.003 0.000 0.276 79 S C -0.758 173.899 174.600 0.094 0.000 1.129 79 S CA -0.465 57.834 58.200 0.164 0.000 0.931 79 S CB 1.185 64.506 63.200 0.203 0.000 1.068 79 S HN 0.835 nan 8.310 nan 0.000 0.480 92 L N 4.385 125.428 121.223 -0.300 0.000 2.257 92 L HA 0.558 4.897 4.340 -0.003 0.000 0.290 92 L C -0.059 176.533 176.870 -0.464 0.000 1.044 92 L CA 0.367 55.032 54.840 -0.292 0.000 0.810 92 L CB 0.517 42.433 42.059 -0.237 0.000 1.193 92 L HN 0.683 nan 8.230 nan 0.000 0.425 93 H N 5.282 124.007 119.070 -0.575 0.000 2.782 93 H HA 0.381 4.936 4.556 -0.002 0.000 0.285 93 H C -0.001 175.050 175.328 -0.462 0.000 1.093 93 H CA -0.274 55.384 56.048 -0.651 0.000 1.410 93 H CB 1.071 30.109 29.762 -1.206 0.000 1.439 93 H HN 0.835 nan 8.280 nan 0.000 0.469 94 A N 3.620 126.321 122.820 -0.199 0.000 2.492 94 A HA 0.063 4.382 4.320 -0.003 0.000 0.254 94 A C 0.930 178.509 177.584 -0.007 0.000 1.091 94 A CA -0.186 51.800 52.037 -0.086 0.000 0.768 94 A CB 0.337 19.311 19.000 -0.044 0.000 1.028 94 A HN 0.843 nan 8.150 nan 0.000 0.498 95 E N 1.014 121.231 120.200 0.028 0.000 2.330 95 E HA 0.052 4.401 4.350 -0.003 0.000 0.200 95 E C 0.019 176.651 176.600 0.054 0.000 0.922 95 E CA 0.401 56.842 56.400 0.069 0.000 0.935 95 E CB 0.388 30.152 29.700 0.107 0.000 0.917 95 E HN 0.828 nan 8.360 nan 0.000 0.491 96 Q N 0.596 120.422 119.800 0.044 0.000 2.359 96 Q HA 0.524 4.862 4.340 -0.003 0.000 0.274 96 Q C -1.235 174.791 176.000 0.043 0.000 1.074 96 Q CA -0.371 55.456 55.803 0.041 0.000 0.810 96 Q CB 2.923 31.682 28.738 0.036 0.000 1.342 96 Q HN 0.028 nan 8.270 nan 0.000 0.427 97 I N 1.340 121.936 120.570 0.045 0.000 2.498 97 I HA 0.344 4.513 4.170 -0.003 0.000 0.290 97 I C -0.632 175.504 176.117 0.032 0.000 1.032 97 I CA -0.516 60.814 61.300 0.049 0.000 1.073 97 I CB 2.121 40.160 38.000 0.065 0.000 1.251 97 I HN 0.534 nan 8.210 nan 0.000 0.426 98 E N 7.179 127.396 120.200 0.028 0.000 2.155 98 E HA 0.432 4.780 4.350 -0.003 0.000 0.264 98 E C -1.304 175.301 176.600 0.009 0.000 0.886 98 E CA -0.701 55.709 56.400 0.017 0.000 0.752 98 E CB 1.433 31.144 29.700 0.018 0.000 1.133 98 E HN 0.538 nan 8.360 nan 0.000 0.414 99 L N 6.173 127.395 121.223 -0.000 0.000 2.369 99 L HA 0.276 4.614 4.340 -0.003 0.000 0.279 99 L C 0.606 177.473 176.870 -0.006 0.000 1.108 99 L CA -0.123 54.710 54.840 -0.011 0.000 0.852 99 L CB 0.167 42.217 42.059 -0.016 0.000 1.169 99 L HN 0.530 nan 8.230 nan 0.000 0.452 100 I N 0.000 120.566 120.570 -0.006 0.000 2.984 100 I HA 0.000 4.168 4.170 -0.003 0.000 0.288 100 I CA 0.000 61.298 61.300 -0.002 0.000 1.566 100 I CB 0.000 38.000 38.000 0.000 0.000 1.214 100 I HN 0.000 nan 8.210 nan 0.000 0.494