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 2xqe_1_Y DATA FIRST_RESID 2 DATA SEQUENCE RVKMHVKKGD TVLVASGKYK GRVGKVKEVL PKKYAVIVEG VNIVKKAVRV DATA SEQUENCE SPKYPQGGFI EKEAPLHASK VRPICPACGK PTRVRKKFLE NGKKIRVCAK 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.296 176.300 -0.007 0.000 0.893 2 R CA 0.000 56.098 56.100 -0.004 0.000 0.921 2 R CB 0.000 30.297 30.300 -0.006 0.000 0.687 3 V N 3.850 123.764 119.914 0.001 0.000 1.963 3 V HA -0.468 3.652 4.120 -0.000 0.000 0.089 3 V C 1.949 178.039 176.094 -0.007 0.000 0.495 3 V CA 2.531 64.832 62.300 0.002 0.000 1.412 3 V CB -1.378 30.442 31.823 -0.004 0.000 1.645 3 V HN 0.821 nan 8.190 nan 0.000 0.889 4 K N 0.163 120.552 120.400 -0.019 0.000 2.148 4 K HA 0.018 4.338 4.320 -0.000 0.000 0.204 4 K C 0.879 177.440 176.600 -0.065 0.000 1.050 4 K CA 1.188 57.443 56.287 -0.053 0.000 0.942 4 K CB -0.097 32.370 32.500 -0.054 0.000 0.724 4 K HN 0.535 nan 8.250 nan 0.000 0.446 5 M N 2.562 122.163 119.600 0.002 0.000 2.209 5 M HA -0.141 4.339 4.480 -0.000 0.000 0.361 5 M C 0.927 177.338 176.300 0.186 0.000 1.211 5 M CA 1.138 56.495 55.300 0.094 0.000 0.899 5 M CB -0.126 32.529 32.600 0.091 0.000 1.817 5 M HN 0.457 nan 8.290 nan 0.000 0.476 6 H N 0.614 119.742 119.070 0.098 0.000 2.286 6 H HA 0.456 5.012 4.556 -0.000 0.000 0.163 6 H C 0.549 175.901 175.328 0.040 0.000 1.015 6 H CA -0.096 56.018 56.048 0.110 0.000 1.107 6 H CB 0.629 30.481 29.762 0.150 0.000 1.050 6 H HN 0.515 nan 8.280 nan 0.000 0.360 7 V N -0.094 119.780 119.914 -0.067 0.000 5.911 7 V HA 0.149 4.269 4.120 -0.000 0.000 0.087 7 V C -0.536 175.468 176.094 -0.149 0.000 0.936 7 V CA -0.653 61.579 62.300 -0.113 0.000 1.131 7 V CB -0.258 31.476 31.823 -0.149 0.000 1.861 7 V HN 0.011 nan 8.190 nan 0.000 0.591 8 K N 2.396 122.653 120.400 -0.239 0.000 2.339 8 K HA 0.244 4.564 4.320 -0.000 0.000 0.260 8 K C 0.071 176.594 176.600 -0.129 0.000 0.989 8 K CA 0.420 56.604 56.287 -0.171 0.000 0.888 8 K CB 0.062 32.449 32.500 -0.189 0.000 0.983 8 K HN 0.716 nan 8.250 nan 0.000 0.515 9 K N -1.250 119.107 120.400 -0.072 0.000 1.720 9 K HA 0.470 4.790 4.320 -0.000 0.000 0.280 9 K C 0.258 176.840 176.600 -0.030 0.000 0.884 9 K CA -0.870 55.398 56.287 -0.031 0.000 0.689 9 K CB -0.065 32.430 32.500 -0.009 0.000 2.795 9 K HN 0.438 nan 8.250 nan 0.000 0.998 10 G N 1.924 110.714 108.800 -0.017 0.000 3.343 10 G HA2 0.331 4.291 3.960 -0.000 0.000 0.264 10 G HA3 0.331 4.291 3.960 -0.000 0.000 0.264 10 G C -1.096 173.793 174.900 -0.020 0.000 0.884 10 G CA 0.062 45.151 45.100 -0.017 0.000 1.916 10 G HN 0.566 nan 8.290 nan 0.000 0.618 11 D N -1.418 118.966 120.400 -0.027 0.000 2.825 11 D HA 0.408 5.048 4.640 -0.000 0.000 0.327 11 D C -0.084 176.200 176.300 -0.028 0.000 1.277 11 D CA -0.631 53.355 54.000 -0.024 0.000 0.950 11 D CB 0.142 40.930 40.800 -0.021 0.000 1.438 11 D HN -0.090 nan 8.370 nan 0.000 0.526 12 T N -0.393 114.147 114.554 -0.023 0.000 2.900 12 T HA 0.523 4.873 4.350 -0.000 0.000 0.307 12 T C -0.341 174.342 174.700 -0.028 0.000 1.065 12 T CA -0.119 61.967 62.100 -0.023 0.000 1.105 12 T CB 0.630 69.488 68.868 -0.016 0.000 0.979 12 T HN 0.434 nan 8.240 nan 0.000 0.544 13 V N 1.653 121.551 119.914 -0.027 0.000 3.279 13 V HA 0.498 4.618 4.120 -0.000 0.000 0.281 13 V C -1.533 174.547 176.094 -0.023 0.000 1.601 13 V CA -0.977 61.305 62.300 -0.030 0.000 1.044 13 V CB 2.283 34.079 31.823 -0.046 0.000 1.205 13 V HN 0.764 nan 8.190 nan 0.000 0.464 14 L N 3.029 124.240 121.223 -0.019 0.000 2.365 14 L HA 0.850 5.190 4.340 -0.000 0.000 0.267 14 L C -0.709 176.156 176.870 -0.008 0.000 1.033 14 L CA 0.020 54.855 54.840 -0.008 0.000 0.802 14 L CB 2.020 44.077 42.059 -0.003 0.000 1.267 14 L HN 0.412 nan 8.230 nan 0.000 0.457 15 V N 3.555 123.475 119.914 0.010 0.000 2.383 15 V HA 0.427 4.547 4.120 -0.000 0.000 0.264 15 V C 0.517 176.635 176.094 0.039 0.000 1.001 15 V CA -0.019 62.293 62.300 0.020 0.000 0.828 15 V CB 0.708 32.550 31.823 0.032 0.000 1.069 15 V HN 0.907 nan 8.190 nan 0.000 0.451 16 A N 2.603 125.437 122.820 0.023 0.000 2.503 16 A HA 0.324 4.644 4.320 -0.000 0.000 0.263 16 A C 1.718 179.321 177.584 0.032 0.000 1.360 16 A CA 0.605 52.658 52.037 0.025 0.000 0.969 16 A CB -0.254 18.753 19.000 0.012 0.000 1.000 16 A HN 0.844 nan 8.150 nan 0.000 0.530 17 S N -0.334 115.397 115.700 0.051 0.000 2.213 17 S HA 0.357 4.827 4.470 -0.000 0.000 0.164 17 S C 1.376 176.018 174.600 0.071 0.000 1.370 17 S CA 0.953 59.191 58.200 0.063 0.000 2.315 17 S CB -0.703 62.547 63.200 0.082 0.000 0.448 17 S HN 0.697 nan 8.310 nan 0.000 0.350 18 G N 0.247 109.111 108.800 0.107 0.000 2.543 18 G HA2 0.295 4.255 3.960 -0.000 0.000 0.202 18 G HA3 0.295 4.255 3.960 -0.000 0.000 0.202 18 G C 0.942 175.890 174.900 0.080 0.000 1.897 18 G CA -0.150 45.002 45.100 0.087 0.000 0.726 18 G HN 0.489 nan 8.290 nan 0.000 0.804 19 K N -0.365 120.099 120.400 0.106 0.000 2.211 19 K HA -0.062 4.258 4.320 -0.000 0.000 0.204 19 K C 0.357 176.785 176.600 -0.285 0.000 1.047 19 K CA 1.195 57.430 56.287 -0.088 0.000 0.935 19 K CB -0.166 32.255 32.500 -0.130 0.000 0.728 19 K HN 0.421 nan 8.250 nan 0.000 0.452 20 Y N 0.367 120.670 120.300 0.006 0.000 2.685 20 Y HA 0.216 4.766 4.550 -0.000 0.000 0.339 20 Y C 1.005 176.906 175.900 0.001 0.000 0.961 20 Y CA -0.849 57.253 58.100 0.003 0.000 1.330 20 Y CB 0.171 38.633 38.460 0.002 0.000 1.269 20 Y HN -0.142 nan 8.280 nan 0.000 0.566 21 K N 0.922 121.375 120.400 0.088 0.000 2.362 21 K HA -0.050 4.270 4.320 -0.000 0.000 0.202 21 K C 0.795 177.423 176.600 0.047 0.000 1.045 21 K CA 1.113 57.433 56.287 0.056 0.000 0.936 21 K CB -0.103 32.412 32.500 0.025 0.000 0.747 21 K HN 0.596 nan 8.250 nan 0.000 0.467 22 G N 0.916 109.746 108.800 0.050 0.000 4.040 22 G HA2 0.277 4.237 3.960 -0.000 0.000 0.328 22 G HA3 0.277 4.237 3.960 -0.000 0.000 0.328 22 G C -1.017 173.916 174.900 0.055 0.000 1.503 22 G CA -0.653 44.470 45.100 0.039 0.000 0.909 22 G HN -0.061 nan 8.290 nan 0.000 0.495 23 R N -0.191 120.351 120.500 0.071 0.000 2.855 23 R HA 0.765 5.105 4.340 -0.000 0.000 0.266 23 R C -1.323 175.001 176.300 0.041 0.000 1.034 23 R CA -0.788 55.356 56.100 0.074 0.000 0.944 23 R CB 2.245 32.627 30.300 0.136 0.000 1.219 23 R HN 0.167 nan 8.270 nan 0.000 0.474 24 V N -0.257 119.674 119.914 0.029 0.000 2.733 24 V HA 0.807 4.927 4.120 -0.000 0.000 0.306 24 V C -0.066 176.030 176.094 0.003 0.000 1.084 24 V CA -0.872 61.434 62.300 0.011 0.000 0.905 24 V CB 2.240 34.068 31.823 0.008 0.000 1.010 24 V HN 0.926 nan 8.190 nan 0.000 0.424 25 G N 2.345 111.139 108.800 -0.010 0.000 2.696 25 G HA2 0.584 4.544 3.960 -0.000 0.000 0.295 25 G HA3 0.584 4.544 3.960 -0.000 0.000 0.295 25 G C -0.735 174.152 174.900 -0.021 0.000 1.398 25 G CA -0.686 44.404 45.100 -0.017 0.000 0.920 25 G HN 0.576 nan 8.290 nan 0.000 0.492 26 K N -0.569 119.819 120.400 -0.020 0.000 2.867 26 K HA 0.255 4.575 4.320 -0.000 0.000 0.318 26 K C 1.224 177.809 176.600 -0.026 0.000 1.081 26 K CA -0.204 56.071 56.287 -0.020 0.000 1.275 26 K CB -0.269 32.221 32.500 -0.017 0.000 1.472 26 K HN 0.259 nan 8.250 nan 0.000 0.514 27 V N 1.092 120.992 119.914 -0.024 0.000 3.625 27 V HA -0.120 4.000 4.120 -0.000 0.000 0.302 27 V C 0.773 176.847 176.094 -0.035 0.000 1.112 27 V CA 0.865 63.148 62.300 -0.027 0.000 1.173 27 V CB 0.241 32.051 31.823 -0.021 0.000 1.096 27 V HN 0.633 nan 8.190 nan 0.000 0.486 28 K N -0.990 119.388 120.400 -0.037 0.000 2.582 28 K HA 0.245 4.565 4.320 -0.000 0.000 0.204 28 K C -0.440 176.138 176.600 -0.036 0.000 1.221 28 K CA -0.314 55.947 56.287 -0.044 0.000 1.048 28 K CB 0.588 33.053 32.500 -0.058 0.000 1.011 28 K HN 0.627 nan 8.250 nan 0.000 0.597 29 E N 1.002 121.186 120.200 -0.025 0.000 2.202 29 E HA -0.172 4.178 4.350 -0.000 0.000 0.169 29 E C -0.427 176.168 176.600 -0.009 0.000 1.536 29 E CA 0.397 56.788 56.400 -0.016 0.000 0.664 29 E CB -1.663 28.025 29.700 -0.019 0.000 1.064 29 E HN 0.059 nan 8.360 nan 0.000 0.327 30 V N 2.512 122.427 119.914 0.002 0.000 2.814 30 V HA -0.164 3.956 4.120 -0.000 0.000 0.307 30 V C 1.915 178.032 176.094 0.039 0.000 1.089 30 V CA -0.012 62.306 62.300 0.030 0.000 1.212 30 V CB 0.365 32.228 31.823 0.066 0.000 0.912 30 V HN 0.400 nan 8.190 nan 0.000 0.497 31 L N 5.601 126.853 121.223 0.049 0.000 1.960 31 L HA 0.061 4.401 4.340 -0.000 0.000 0.209 31 L C 0.243 177.132 176.870 0.032 0.000 1.090 31 L CA 1.995 56.855 54.840 0.033 0.000 0.759 31 L CB -2.373 39.704 42.059 0.031 0.000 0.892 31 L HN 0.662 nan 8.230 nan 0.000 0.436 32 P HA 0.134 nan 4.420 nan 0.000 0.280 32 P C 1.108 178.434 177.300 0.044 0.000 1.431 32 P CA 0.086 63.209 63.100 0.039 0.000 1.058 32 P CB 0.529 32.188 31.700 -0.070 0.000 1.521 33 K N 1.392 121.804 120.400 0.019 0.000 2.034 33 K HA -0.160 4.160 4.320 -0.000 0.000 0.214 33 K C 1.792 178.409 176.600 0.027 0.000 1.051 33 K CA 1.680 57.972 56.287 0.009 0.000 0.931 33 K CB -0.117 32.382 32.500 -0.002 0.000 0.715 33 K HN 0.223 nan 8.250 nan 0.000 0.446 34 K N -0.556 119.861 120.400 0.029 0.000 2.362 34 K HA -0.133 4.187 4.320 -0.000 0.000 0.200 34 K C -0.063 176.585 176.600 0.079 0.000 1.046 34 K CA 0.444 56.742 56.287 0.019 0.000 0.952 34 K CB -0.120 32.373 32.500 -0.011 0.000 0.753 34 K HN 0.196 nan 8.250 nan 0.000 0.466 35 Y N -0.430 119.835 120.300 -0.058 0.000 3.305 35 Y HA -0.349 4.201 4.550 -0.000 0.000 0.209 35 Y C -0.357 175.546 175.900 0.004 0.000 1.354 35 Y CA 0.215 58.316 58.100 0.003 0.000 1.392 35 Y CB -1.555 36.916 38.460 0.019 0.000 1.446 35 Y HN 0.214 nan 8.280 nan 0.000 0.553 36 A N -0.764 122.058 122.820 0.003 0.000 2.539 36 A HA 0.967 5.287 4.320 -0.000 0.000 0.272 36 A C 0.081 177.641 177.584 -0.040 0.000 1.286 36 A CA -0.092 51.907 52.037 -0.064 0.000 0.792 36 A CB 1.037 19.986 19.000 -0.085 0.000 1.355 36 A HN 1.074 nan 8.150 nan 0.000 0.472 37 V N -4.220 115.659 119.914 -0.058 0.000 5.994 37 V HA 0.810 4.930 4.120 -0.000 0.000 0.290 37 V C 0.187 176.246 176.094 -0.057 0.000 1.597 37 V CA 0.263 62.528 62.300 -0.058 0.000 0.696 37 V CB 0.828 32.604 31.823 -0.078 0.000 1.436 37 V HN 1.115 nan 8.190 nan 0.000 0.409 38 I N -2.100 118.430 120.570 -0.066 0.000 4.592 38 I HA 0.299 4.469 4.170 -0.000 0.000 0.404 38 I C 0.828 176.896 176.117 -0.081 0.000 1.013 38 I CA 1.172 62.430 61.300 -0.069 0.000 1.376 38 I CB 0.495 38.465 38.000 -0.051 0.000 2.588 38 I HN 0.644 nan 8.210 nan 0.000 0.794 39 V N 1.372 121.238 119.914 -0.080 0.000 0.696 39 V HA -0.441 3.679 4.120 -0.000 0.000 0.092 39 V C 1.555 177.607 176.094 -0.070 0.000 0.790 39 V CA 2.423 64.675 62.300 -0.080 0.000 3.098 39 V CB -1.003 30.754 31.823 -0.109 0.000 0.200 39 V HN 0.530 nan 8.190 nan 0.000 0.102 40 E N -0.713 119.438 120.200 -0.082 0.000 2.537 40 E HA 0.229 4.579 4.350 -0.000 0.000 0.191 40 E C 0.606 177.163 176.600 -0.070 0.000 0.987 40 E CA 0.803 57.169 56.400 -0.058 0.000 1.607 40 E CB 0.536 30.217 29.700 -0.031 0.000 2.499 40 E HN 0.802 nan 8.360 nan 0.000 1.073 41 G N 0.727 109.452 108.800 -0.126 0.000 2.543 41 G HA2 0.441 4.401 3.960 -0.000 0.000 0.267 41 G HA3 0.441 4.401 3.960 -0.000 0.000 0.267 41 G C 0.090 174.746 174.900 -0.408 0.000 1.406 41 G CA 0.068 45.058 45.100 -0.183 0.000 1.048 41 G HN 0.002 nan 8.290 nan 0.000 0.548 42 V N 0.596 120.011 119.914 -0.831 0.000 4.056 42 V HA -0.149 3.971 4.120 -0.000 0.000 0.459 42 V C -0.842 175.153 176.094 -0.165 0.000 0.682 42 V CA 1.151 63.077 62.300 -0.625 0.000 1.872 42 V CB -1.929 29.535 31.823 -0.598 0.000 2.268 42 V HN 1.608 nan 8.190 nan 0.000 0.494 43 N N 3.036 121.739 118.700 0.005 0.000 2.635 43 N HA 0.745 5.485 4.740 -0.000 0.000 0.260 43 N C -1.556 173.985 175.510 0.052 0.000 1.078 43 N CA -0.901 52.156 53.050 0.013 0.000 1.012 43 N CB 1.431 39.919 38.487 0.001 0.000 1.677 43 N HN 0.288 nan 8.380 nan 0.000 0.514 44 I N 0.856 121.445 120.570 0.032 0.000 2.646 44 I HA 0.405 4.575 4.170 -0.000 0.000 0.299 44 I C -0.360 175.769 176.117 0.019 0.000 1.036 44 I CA -1.195 60.129 61.300 0.041 0.000 1.074 44 I CB 2.320 40.345 38.000 0.042 0.000 1.258 44 I HN 0.496 nan 8.210 nan 0.000 0.430 45 V N 6.120 126.056 119.914 0.037 0.000 2.425 45 V HA 0.049 4.169 4.120 -0.000 0.000 0.276 45 V C 1.014 177.091 176.094 -0.029 0.000 1.017 45 V CA -0.110 62.201 62.300 0.018 0.000 1.062 45 V CB -0.353 31.547 31.823 0.128 0.000 0.997 45 V HN 0.732 nan 8.190 nan 0.000 0.476 46 K N 4.570 124.900 120.400 -0.116 0.000 3.065 46 K HA 0.212 4.532 4.320 -0.000 0.000 0.355 46 K C -0.029 176.440 176.600 -0.219 0.000 1.026 46 K CA 0.049 56.258 56.287 -0.129 0.000 1.177 46 K CB 0.272 32.690 32.500 -0.137 0.000 1.076 46 K HN 0.543 nan 8.250 nan 0.000 0.456 47 K N -1.424 118.827 120.400 -0.248 0.000 2.527 47 K HA 0.605 4.925 4.320 -0.000 0.000 0.260 47 K C -1.951 174.503 176.600 -0.244 0.000 0.937 47 K CA -0.520 55.612 56.287 -0.259 0.000 0.826 47 K CB 2.351 34.853 32.500 0.003 0.000 1.359 47 K HN 0.661 nan 8.250 nan 0.000 0.434 48 A N 0.817 123.510 122.820 -0.212 0.000 2.612 48 A HA 0.615 4.935 4.320 -0.000 0.000 0.293 48 A C -0.873 176.740 177.584 0.049 0.000 1.075 48 A CA -0.596 51.386 52.037 -0.091 0.000 0.680 48 A CB 1.223 20.128 19.000 -0.158 0.000 1.279 48 A HN 0.359 nan 8.150 nan 0.000 0.411 49 V N 0.291 120.231 119.914 0.043 0.000 3.431 49 V HA 0.472 4.592 4.120 -0.000 0.000 0.255 49 V C 0.220 176.344 176.094 0.051 0.000 1.403 49 V CA 0.550 62.890 62.300 0.066 0.000 1.101 49 V CB 0.245 32.097 31.823 0.050 0.000 0.891 49 V HN 0.908 nan 8.190 nan 0.000 0.446 50 R N -0.345 120.174 120.500 0.031 0.000 2.214 50 R HA -0.062 4.278 4.340 -0.000 0.000 0.391 50 R C 0.251 176.563 176.300 0.021 0.000 0.989 50 R CA 0.471 56.589 56.100 0.031 0.000 0.654 50 R CB -1.324 29.002 30.300 0.042 0.000 1.897 50 R HN 0.089 nan 8.270 nan 0.000 0.461 51 V N 0.792 120.713 119.914 0.012 0.000 2.592 51 V HA -0.276 3.844 4.120 -0.000 0.000 0.262 51 V C 1.058 177.158 176.094 0.009 0.000 1.108 51 V CA 2.488 64.793 62.300 0.008 0.000 1.121 51 V CB -0.487 31.338 31.823 0.003 0.000 0.689 51 V HN 0.834 nan 8.190 nan 0.000 0.479 52 S N -3.650 112.058 115.700 0.013 0.000 2.828 52 S HA 0.259 4.729 4.470 -0.000 0.000 0.149 52 S C -2.346 172.259 174.600 0.007 0.000 0.924 52 S CA -0.923 57.280 58.200 0.006 0.000 1.044 52 S CB 0.476 63.676 63.200 -0.000 0.000 1.595 52 S HN 0.192 nan 8.310 nan 0.000 0.454 53 P HA -0.159 nan 4.420 nan 0.000 0.052 53 P C -0.180 177.118 177.300 -0.004 0.000 0.716 53 P CA 0.989 64.101 63.100 0.019 0.000 0.981 53 P CB -0.525 31.183 31.700 0.014 0.000 1.762 54 K N 0.659 121.053 120.400 -0.009 0.000 2.249 54 K HA 0.094 4.414 4.320 -0.000 0.000 0.280 54 K C -0.094 176.495 176.600 -0.019 0.000 1.033 54 K CA -0.549 55.648 56.287 -0.150 0.000 0.946 54 K CB 0.039 32.422 32.500 -0.195 0.000 1.005 54 K HN 0.126 nan 8.250 nan 0.000 0.469 55 Y N 1.713 122.015 120.300 0.004 0.000 3.057 55 Y HA -0.261 4.289 4.550 0.000 0.000 0.192 55 Y C -1.851 174.054 175.900 0.009 0.000 1.448 55 Y CA -0.205 57.898 58.100 0.006 0.000 1.065 55 Y CB -2.178 36.286 38.460 0.005 0.000 1.369 55 Y HN 0.887 nan 8.280 nan 0.000 0.460 56 P HA -0.400 nan 4.420 nan 0.000 0.250 56 P C 1.259 178.603 177.300 0.074 0.000 0.758 56 P CA 2.309 65.445 63.100 0.060 0.000 1.066 56 P CB -0.002 31.725 31.700 0.045 0.000 0.792 57 Q N -0.993 118.853 119.800 0.075 0.000 2.714 57 Q HA 0.042 4.382 4.340 -0.000 0.000 0.269 57 Q C 1.542 177.590 176.000 0.081 0.000 1.189 57 Q CA 1.660 57.507 55.803 0.073 0.000 1.039 57 Q CB -0.494 28.284 28.738 0.067 0.000 1.339 57 Q HN 0.431 nan 8.270 nan 0.000 0.537 58 G N -1.305 107.547 108.800 0.086 0.000 2.535 58 G HA2 0.454 4.414 3.960 -0.000 0.000 0.200 58 G HA3 0.454 4.414 3.960 -0.000 0.000 0.200 58 G C 0.253 175.211 174.900 0.095 0.000 1.388 58 G CA 0.814 45.964 45.100 0.083 0.000 0.720 58 G HN 1.029 nan 8.290 nan 0.000 0.598 59 G N -1.292 107.619 108.800 0.186 0.000 2.710 59 G HA2 0.171 4.131 3.960 -0.000 0.000 0.668 59 G HA3 0.171 4.131 3.960 -0.000 0.000 0.668 59 G C -1.132 174.000 174.900 0.387 0.000 1.320 59 G CA -0.438 44.811 45.100 0.249 0.000 0.860 59 G HN 0.771 nan 8.290 nan 0.000 0.538 60 F N 0.460 120.413 119.950 0.005 0.000 2.716 60 F HA 0.658 5.185 4.527 -0.000 0.000 0.354 60 F C 0.986 176.788 175.800 0.003 0.000 1.168 60 F CA -0.658 57.345 58.000 0.005 0.000 1.045 60 F CB 1.152 40.156 39.000 0.006 0.000 1.311 60 F HN 0.461 nan 8.300 nan 0.000 0.477 61 I N -0.528 120.071 120.570 0.048 0.000 4.199 61 I HA 0.094 4.264 4.170 -0.000 0.000 0.280 61 I C 0.094 176.200 176.117 -0.020 0.000 1.122 61 I CA -0.146 61.172 61.300 0.031 0.000 1.318 61 I CB 0.210 38.221 38.000 0.018 0.000 1.737 61 I HN 0.309 nan 8.210 nan 0.000 0.428 62 E N 1.369 121.529 120.200 -0.067 0.000 3.274 62 E HA -0.127 4.223 4.350 -0.000 0.000 0.236 62 E C -0.352 176.216 176.600 -0.054 0.000 1.402 62 E CA 0.993 57.341 56.400 -0.087 0.000 2.003 62 E CB -0.611 29.020 29.700 -0.115 0.000 2.069 62 E HN 0.222 nan 8.360 nan 0.000 0.527 63 K N 0.252 120.620 120.400 -0.053 0.000 2.331 63 K HA 0.475 4.795 4.320 -0.000 0.000 0.238 63 K C 0.506 177.085 176.600 -0.035 0.000 1.058 63 K CA -0.690 55.573 56.287 -0.041 0.000 0.871 63 K CB 1.169 33.642 32.500 -0.045 0.000 1.292 63 K HN 0.308 nan 8.250 nan 0.000 0.470 64 E N 0.510 120.686 120.200 -0.039 0.000 3.677 64 E HA 0.269 4.619 4.350 -0.000 0.000 0.523 64 E C -0.812 175.754 176.600 -0.056 0.000 0.493 64 E CA 0.378 56.748 56.400 -0.050 0.000 3.274 64 E CB 0.087 29.750 29.700 -0.063 0.000 1.915 64 E HN 0.558 nan 8.360 nan 0.000 0.413 65 A N -0.158 122.619 122.820 -0.072 0.000 1.756 65 A HA 0.283 4.603 4.320 -0.000 0.000 0.245 65 A C -2.847 174.686 177.584 -0.085 0.000 0.947 65 A CA -1.147 50.849 52.037 -0.067 0.000 0.722 65 A CB -0.544 18.423 19.000 -0.055 0.000 0.686 65 A HN 0.106 nan 8.150 nan 0.000 0.328 66 P HA 0.494 nan 4.420 nan 0.000 0.272 66 P C -0.295 176.960 177.300 -0.075 0.000 1.243 66 P CA -0.019 63.039 63.100 -0.070 0.000 0.803 66 P CB 0.429 32.095 31.700 -0.057 0.000 0.974 67 L N -1.190 119.991 121.223 -0.070 0.000 2.653 67 L HA 0.324 4.664 4.340 -0.000 0.000 0.257 67 L C -0.734 176.125 176.870 -0.018 0.000 0.969 67 L CA -0.916 53.899 54.840 -0.042 0.000 0.869 67 L CB 1.610 43.633 42.059 -0.060 0.000 1.439 67 L HN 0.350 nan 8.230 nan 0.000 0.414 68 H N 1.858 120.920 119.070 -0.013 0.000 3.034 68 H HA 0.095 4.651 4.556 -0.000 0.000 0.324 68 H C 0.729 176.006 175.328 -0.086 0.000 1.015 68 H CA 1.041 57.082 56.048 -0.011 0.000 1.429 68 H CB 1.893 31.677 29.762 0.037 0.000 1.429 68 H HN 0.766 nan 8.280 nan 0.000 0.585 69 A N 3.418 126.272 122.820 0.056 0.000 2.178 69 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 69 A C 2.141 179.637 177.584 -0.147 0.000 1.157 69 A CA 1.443 53.378 52.037 -0.170 0.000 0.689 69 A CB -0.021 18.711 19.000 -0.446 0.000 0.787 69 A HN 0.540 nan 8.150 nan 0.000 0.465 70 S N -0.918 114.751 115.700 -0.052 0.000 2.660 70 S HA 0.161 4.631 4.470 -0.000 0.000 0.227 70 S C 0.661 175.235 174.600 -0.043 0.000 0.948 70 S CA -0.168 57.992 58.200 -0.067 0.000 0.948 70 S CB -0.343 62.812 63.200 -0.075 0.000 0.779 70 S HN 0.487 nan 8.310 nan 0.000 0.487 71 K N 1.624 122.013 120.400 -0.019 0.000 2.934 71 K HA 0.254 4.574 4.320 -0.000 0.000 0.210 71 K C -0.628 175.963 176.600 -0.015 0.000 1.122 71 K CA -0.153 56.133 56.287 -0.002 0.000 1.033 71 K CB 1.166 33.686 32.500 0.034 0.000 0.779 71 K HN 0.325 nan 8.250 nan 0.000 0.459 72 V N -2.692 117.198 119.914 -0.040 0.000 3.078 72 V HA 0.646 4.766 4.120 -0.000 0.000 0.311 72 V C -1.216 174.849 176.094 -0.048 0.000 1.138 72 V CA -1.184 61.087 62.300 -0.049 0.000 1.007 72 V CB 2.442 34.218 31.823 -0.078 0.000 1.045 72 V HN 0.147 nan 8.190 nan 0.000 0.432 73 R N 2.343 122.819 120.500 -0.040 0.000 2.510 73 R HA 0.473 4.813 4.340 -0.000 0.000 0.294 73 R C -3.051 173.229 176.300 -0.034 0.000 1.056 73 R CA -1.639 54.440 56.100 -0.034 0.000 0.918 73 R CB 2.476 32.764 30.300 -0.020 0.000 1.187 73 R HN 0.636 nan 8.270 nan 0.000 0.437 74 P HA -0.008 nan 4.420 nan 0.000 0.269 74 P C -0.429 176.857 177.300 -0.023 0.000 1.205 74 P CA 0.003 63.083 63.100 -0.034 0.000 0.780 74 P CB 0.964 32.645 31.700 -0.033 0.000 0.858 75 I N 0.994 121.552 120.570 -0.020 0.000 2.894 75 I HA 0.597 4.767 4.170 -0.000 0.000 0.302 75 I C -1.363 174.747 176.117 -0.011 0.000 1.188 75 I CA -0.328 60.964 61.300 -0.014 0.000 1.014 75 I CB 2.107 40.099 38.000 -0.013 0.000 1.242 75 I HN 0.612 nan 8.210 nan 0.000 0.430 76 C N 4.769 124.064 119.300 -0.008 0.000 2.534 76 C HA 0.147 4.607 4.460 -0.000 0.000 0.321 76 C C -2.653 172.335 174.990 -0.004 0.000 1.125 76 C CA -0.581 58.433 59.018 -0.006 0.000 1.044 76 C CB 0.642 28.378 27.740 -0.006 0.000 1.301 76 C HN 0.755 nan 8.230 nan 0.000 0.554 77 P HA -0.091 nan 4.420 nan 0.000 0.016 77 P C 0.268 177.567 177.300 -0.002 0.000 0.543 77 P CA 2.357 65.456 63.100 -0.002 0.000 1.031 77 P CB -0.508 31.191 31.700 -0.002 0.000 1.897 78 A N -1.756 121.063 122.820 -0.002 0.000 3.524 78 A HA 0.344 4.664 4.320 -0.000 0.000 0.060 78 A C 0.554 178.136 177.584 -0.003 0.000 1.309 78 A CA 0.504 52.540 52.037 -0.002 0.000 1.276 78 A CB -0.652 18.346 19.000 -0.002 0.000 0.984 78 A HN 0.695 nan 8.150 nan 0.000 0.456 79 C N -3.241 116.057 119.300 -0.004 0.000 2.794 79 C HA 0.586 5.046 4.460 -0.000 0.000 0.306 79 C C 2.265 177.251 174.990 -0.007 0.000 5.339 79 C CA 1.342 60.357 59.018 -0.005 0.000 1.384 79 C CB 0.093 27.831 27.740 -0.003 0.000 5.952 79 C HN 2.477 nan 8.230 nan 0.000 0.387 80 G N 1.516 110.312 108.800 -0.007 0.000 2.599 80 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.219 80 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.219 80 G C 0.736 175.630 174.900 -0.011 0.000 1.193 80 G CA 1.625 46.719 45.100 -0.010 0.000 0.778 80 G HN 1.302 nan 8.290 nan 0.000 0.589 81 K N 1.225 121.621 120.400 -0.008 0.000 3.969 81 K HA -0.178 4.142 4.320 -0.000 0.000 0.431 81 K C -1.753 174.842 176.600 -0.009 0.000 0.915 81 K CA -0.029 56.254 56.287 -0.007 0.000 0.849 81 K CB 0.144 32.641 32.500 -0.005 0.000 1.903 81 K HN 0.145 nan 8.250 nan 0.000 0.283 82 P HA -0.086 nan 4.420 nan 0.000 0.288 82 P C -0.300 176.995 177.300 -0.008 0.000 1.320 82 P CA 0.034 63.129 63.100 -0.009 0.000 0.862 82 P CB 0.356 32.053 31.700 -0.004 0.000 1.369 83 T N -1.561 112.990 114.554 -0.005 0.000 2.928 83 T HA 0.514 4.864 4.350 -0.000 0.000 0.296 83 T C -0.695 174.007 174.700 0.003 0.000 1.000 83 T CA -0.666 61.432 62.100 -0.003 0.000 0.989 83 T CB 0.711 69.576 68.868 -0.006 0.000 1.005 83 T HN 0.226 nan 8.240 nan 0.000 0.442 84 R N 2.774 123.277 120.500 0.005 0.000 3.173 84 R HA 0.954 5.294 4.340 -0.000 0.000 0.225 84 R C -1.222 175.083 176.300 0.009 0.000 1.587 84 R CA -0.672 55.433 56.100 0.007 0.000 1.033 84 R CB 1.255 31.560 30.300 0.007 0.000 1.804 84 R HN 0.504 nan 8.270 nan 0.000 0.526 85 V N -0.248 119.673 119.914 0.011 0.000 3.216 85 V HA 0.532 4.652 4.120 -0.000 0.000 0.302 85 V C -0.946 175.157 176.094 0.015 0.000 1.286 85 V CA -0.956 61.351 62.300 0.013 0.000 1.048 85 V CB 1.997 33.828 31.823 0.013 0.000 1.081 85 V HN 0.753 nan 8.190 nan 0.000 0.442 86 R N 0.619 121.131 120.500 0.020 0.000 2.950 86 R HA 0.595 4.935 4.340 -0.000 0.000 0.253 86 R C 0.291 176.609 176.300 0.031 0.000 1.168 86 R CA -0.151 55.966 56.100 0.027 0.000 1.014 86 R CB 2.096 32.416 30.300 0.033 0.000 1.228 86 R HN 0.877 nan 8.270 nan 0.000 0.487 87 K N -0.158 120.269 120.400 0.045 0.000 2.380 87 K HA 0.231 4.551 4.320 -0.000 0.000 0.200 87 K C -0.162 176.494 176.600 0.093 0.000 1.201 87 K CA 0.061 56.376 56.287 0.046 0.000 0.916 87 K CB 0.281 32.789 32.500 0.013 0.000 1.187 87 K HN 0.458 nan 8.250 nan 0.000 0.498 88 K N 0.091 120.578 120.400 0.146 0.000 3.088 88 K HA -0.229 4.091 4.320 -0.000 0.000 0.273 88 K C -0.294 176.500 176.600 0.323 0.000 1.111 88 K CA 0.989 57.389 56.287 0.187 0.000 0.803 88 K CB -2.439 30.119 32.500 0.097 0.000 1.226 88 K HN 0.394 nan 8.250 nan 0.000 0.485 89 F N -3.643 116.308 119.950 0.002 0.000 2.578 89 F HA -0.358 4.169 4.527 -0.000 0.000 0.656 89 F C 0.739 176.540 175.800 0.002 0.000 0.490 89 F CA 2.181 60.182 58.000 0.002 0.000 0.743 89 F CB -0.885 38.116 39.000 0.001 0.000 1.626 89 F HN 0.319 nan 8.300 nan 0.000 0.260 90 L N -2.549 118.787 121.223 0.189 0.000 2.594 90 L HA 0.810 5.150 4.340 -0.000 0.000 0.245 90 L C -0.227 176.682 176.870 0.066 0.000 1.460 90 L CA -0.164 54.735 54.840 0.099 0.000 0.865 90 L CB 1.497 43.612 42.059 0.094 0.000 1.131 90 L HN 0.153 nan 8.230 nan 0.000 0.506 91 E N 1.215 121.446 120.200 0.053 0.000 2.100 91 E HA 0.178 4.528 4.350 -0.000 0.000 0.252 91 E C -1.460 175.159 176.600 0.031 0.000 1.526 91 E CA -0.450 55.973 56.400 0.038 0.000 0.947 91 E CB 0.987 30.710 29.700 0.039 0.000 1.510 91 E HN 0.453 nan 8.360 nan 0.000 0.472 92 N N -0.572 118.143 118.700 0.025 0.000 2.453 92 N HA 0.245 4.985 4.740 -0.000 0.000 0.267 92 N C -0.468 175.053 175.510 0.020 0.000 1.482 92 N CA 0.555 53.617 53.050 0.021 0.000 0.841 92 N CB 0.828 39.325 38.487 0.016 0.000 1.408 92 N HN 0.455 nan 8.380 nan 0.000 0.490 93 G N 1.138 109.951 108.800 0.021 0.000 2.484 93 G HA2 0.098 4.058 3.960 -0.000 0.000 0.235 93 G HA3 0.098 4.058 3.960 -0.000 0.000 0.235 93 G C 0.020 174.930 174.900 0.016 0.000 1.282 93 G CA -0.159 44.951 45.100 0.017 0.000 0.857 93 G HN 0.414 nan 8.290 nan 0.000 0.571 94 K N 0.211 120.618 120.400 0.012 0.000 2.118 94 K HA 0.611 4.931 4.320 -0.000 0.000 0.264 94 K C -0.384 176.221 176.600 0.008 0.000 1.000 94 K CA -0.820 55.473 56.287 0.010 0.000 0.929 94 K CB 1.574 34.079 32.500 0.007 0.000 1.021 94 K HN 0.425 nan 8.250 nan 0.000 0.463 95 K N 3.571 123.975 120.400 0.008 0.000 2.656 95 K HA 0.180 4.500 4.320 -0.000 0.000 0.253 95 K C -0.223 176.380 176.600 0.005 0.000 1.002 95 K CA -0.675 55.616 56.287 0.006 0.000 0.880 95 K CB 0.791 33.297 32.500 0.010 0.000 1.232 95 K HN 0.841 nan 8.250 nan 0.000 0.456 96 I N 1.088 121.659 120.570 0.001 0.000 3.110 96 I HA -0.091 4.079 4.170 -0.000 0.000 0.305 96 I C 0.244 176.363 176.117 0.002 0.000 1.232 96 I CA -0.079 61.221 61.300 0.000 0.000 1.431 96 I CB 0.034 38.032 38.000 -0.003 0.000 1.320 96 I HN 0.607 nan 8.210 nan 0.000 0.583 97 R N 3.644 124.146 120.500 0.002 0.000 2.370 97 R HA 0.416 4.756 4.340 -0.000 0.000 0.309 97 R C -0.217 176.084 176.300 0.003 0.000 1.059 97 R CA -0.707 55.395 56.100 0.003 0.000 0.981 97 R CB 0.525 30.826 30.300 0.003 0.000 0.972 97 R HN 0.578 nan 8.270 nan 0.000 0.437 98 V N 2.077 121.993 119.914 0.004 0.000 6.125 98 V HA -0.318 3.802 4.120 -0.000 0.000 0.281 98 V C 0.058 176.153 176.094 0.002 0.000 0.591 98 V CA 1.212 63.514 62.300 0.003 0.000 0.617 98 V CB -2.283 29.542 31.823 0.003 0.000 0.336 98 V HN 1.087 nan 8.190 nan 0.000 0.650 99 C N -0.054 119.248 119.300 0.003 0.000 3.232 99 C HA 0.746 5.206 4.460 -0.000 0.000 0.315 99 C C -0.278 174.713 174.990 0.003 0.000 1.401 99 C CA 0.401 59.420 59.018 0.002 0.000 1.142 99 C CB 1.078 28.818 27.740 -0.000 0.000 1.559 99 C HN 2.036 nan 8.230 nan 0.000 0.408 100 A N 1.389 124.210 122.820 0.001 0.000 2.498 100 A HA 0.816 5.136 4.320 -0.000 0.000 0.298 100 A C -0.498 177.086 177.584 0.001 0.000 1.075 100 A CA 0.501 52.539 52.037 0.002 0.000 0.714 100 A CB 1.279 20.281 19.000 0.002 0.000 1.299 100 A HN 1.407 nan 8.150 nan 0.000 0.407 101 K N 0.000 120.402 120.400 0.003 0.000 2.780 101 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 101 K CA 0.000 56.288 56.287 0.002 0.000 0.838 101 K CB 0.000 32.501 32.500 0.001 0.000 1.064 101 K HN 0.000 nan 8.250 nan 0.000 0.543