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 3oi3_1_Y DATA FIRST_RESID 2 DATA SEQUENCE RVKMHVKKGD TVLVASGKYK GRVGKVKEVL PKKYAVIVEG VNIVKKAVRV DATA SEQUENCE SPKYPQGGFI EKEAPLHASK VRPICPACGK PTRVRKKFLE NGKKIRVCAK DATA SEQUENCE C 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 0.000 176.320 176.300 0.034 0.000 0.893 2 R CA 0.000 56.112 56.100 0.020 0.000 0.921 2 R CB 0.000 30.309 30.300 0.016 0.000 0.687 3 V N 2.180 122.115 119.914 0.035 0.000 1.573 3 V HA -0.511 3.609 4.120 0.000 0.000 0.031 3 V C 2.009 178.155 176.094 0.088 0.000 0.883 3 V CA 2.649 64.979 62.300 0.051 0.000 1.770 3 V CB -1.276 30.569 31.823 0.038 0.000 1.731 3 V HN 0.842 nan 8.190 nan 0.000 0.784 4 K N 1.124 121.579 120.400 0.092 0.000 2.281 4 K HA -0.076 4.244 4.320 0.000 0.000 0.203 4 K C 1.059 177.815 176.600 0.261 0.000 1.046 4 K CA 1.791 58.166 56.287 0.147 0.000 0.938 4 K CB -0.286 32.279 32.500 0.109 0.000 0.737 4 K HN 0.792 nan 8.250 nan 0.000 0.458 5 M N 0.734 120.431 119.600 0.162 0.000 2.197 5 M HA 0.348 4.828 4.480 0.000 0.000 0.305 5 M C -0.341 176.058 176.300 0.166 0.000 1.162 5 M CA -0.407 54.933 55.300 0.067 0.000 1.099 5 M CB 0.448 33.002 32.600 -0.076 0.000 1.430 5 M HN 0.268 nan 8.290 nan 0.000 0.481 6 H N -2.508 116.580 119.070 0.031 0.000 2.876 6 H HA 0.427 4.983 4.556 0.000 0.000 0.284 6 H C 0.418 175.729 175.328 -0.029 0.000 1.445 6 H CA -0.665 55.406 56.048 0.038 0.000 1.141 6 H CB -0.173 29.603 29.762 0.023 0.000 1.816 6 H HN 0.429 nan 8.280 nan 0.000 0.511 7 V N -1.137 118.872 119.914 0.159 0.000 2.316 7 V HA -0.397 3.723 4.120 0.000 0.000 0.247 7 V C 0.455 176.542 176.094 -0.011 0.000 1.028 7 V CA 2.314 64.661 62.300 0.078 0.000 1.105 7 V CB -1.538 30.345 31.823 0.098 0.000 0.781 7 V HN 0.833 nan 8.190 nan 0.000 0.494 8 K N 0.944 121.337 120.400 -0.013 0.000 2.307 8 K HA 0.788 5.108 4.320 0.000 0.000 0.239 8 K C -0.525 176.008 176.600 -0.112 0.000 1.083 8 K CA -0.895 55.357 56.287 -0.057 0.000 0.913 8 K CB 0.961 33.449 32.500 -0.021 0.000 1.322 8 K HN 0.782 nan 8.250 nan 0.000 0.514 9 K N -1.705 118.650 120.400 -0.076 0.000 2.548 9 K HA 0.503 4.823 4.320 0.000 0.000 0.282 9 K C -0.296 176.276 176.600 -0.046 0.000 1.006 9 K CA -1.240 55.002 56.287 -0.075 0.000 0.892 9 K CB 1.047 33.496 32.500 -0.086 0.000 1.499 9 K HN 0.558 nan 8.250 nan 0.000 0.433 10 G N 2.108 110.884 108.800 -0.040 0.000 2.641 10 G HA2 0.127 4.087 3.960 0.000 0.000 0.293 10 G HA3 0.127 4.087 3.960 0.000 0.000 0.293 10 G C -0.405 174.480 174.900 -0.025 0.000 0.541 10 G CA 1.577 46.660 45.100 -0.030 0.000 1.196 10 G HN 0.921 nan 8.290 nan 0.000 0.237 11 D N -0.561 119.826 120.400 -0.021 0.000 2.930 11 D HA 0.172 4.812 4.640 0.000 0.000 0.337 11 D C -0.668 175.625 176.300 -0.011 0.000 1.392 11 D CA -0.601 53.389 54.000 -0.016 0.000 0.760 11 D CB -0.166 40.623 40.800 -0.017 0.000 1.343 11 D HN 0.114 nan 8.370 nan 0.000 0.460 12 T N 0.159 114.709 114.554 -0.007 0.000 2.767 12 T HA 0.654 5.004 4.350 0.000 0.000 0.288 12 T C -0.540 174.160 174.700 0.001 0.000 0.963 12 T CA -0.385 61.714 62.100 -0.002 0.000 1.019 12 T CB 0.974 69.842 68.868 0.001 0.000 0.923 12 T HN 0.383 nan 8.240 nan 0.000 0.468 13 V N 3.979 123.896 119.914 0.004 0.000 3.007 13 V HA 0.644 4.764 4.120 0.000 0.000 0.311 13 V C -0.596 175.506 176.094 0.015 0.000 1.120 13 V CA -0.990 61.314 62.300 0.007 0.000 0.980 13 V CB 2.363 34.188 31.823 0.002 0.000 1.033 13 V HN 0.797 nan 8.190 nan 0.000 0.429 14 L N 3.508 124.743 121.223 0.020 0.000 2.333 14 L HA 0.878 5.218 4.340 0.000 0.000 0.269 14 L C -0.757 176.133 176.870 0.034 0.000 1.010 14 L CA -0.236 54.620 54.840 0.028 0.000 0.818 14 L CB 2.111 44.186 42.059 0.027 0.000 1.306 14 L HN 0.439 nan 8.230 nan 0.000 0.430 15 V N 2.127 122.068 119.914 0.045 0.000 3.302 15 V HA 0.832 4.952 4.120 0.000 0.000 0.316 15 V C 0.439 176.566 176.094 0.055 0.000 1.111 15 V CA 0.108 62.441 62.300 0.055 0.000 1.029 15 V CB 1.459 33.329 31.823 0.078 0.000 1.170 15 V HN 0.945 nan 8.190 nan 0.000 0.452 16 A N 0.456 123.313 122.820 0.061 0.000 2.898 16 A HA 0.452 4.772 4.320 0.000 0.000 0.192 16 A C 0.330 177.948 177.584 0.057 0.000 1.090 16 A CA 0.333 52.402 52.037 0.054 0.000 1.273 16 A CB -0.346 18.681 19.000 0.045 0.000 1.224 16 A HN 0.892 nan 8.150 nan 0.000 0.561 17 S N -0.559 115.184 115.700 0.072 0.000 2.481 17 S HA 0.804 5.274 4.470 0.000 0.000 0.267 17 S C 1.054 175.694 174.600 0.068 0.000 1.174 17 S CA 0.132 58.374 58.200 0.071 0.000 1.027 17 S CB 0.241 63.495 63.200 0.090 0.000 1.117 17 S HN 1.199 nan 8.310 nan 0.000 0.495 18 G N -0.639 108.204 108.800 0.071 0.000 2.829 18 G HA2 0.364 4.324 3.960 0.000 0.000 0.173 18 G HA3 0.364 4.324 3.960 0.000 0.000 0.173 18 G C 0.289 175.243 174.900 0.090 0.000 1.476 18 G CA -0.270 44.865 45.100 0.059 0.000 1.072 18 G HN 0.781 nan 8.290 nan 0.000 0.577 19 K N -1.328 119.106 120.400 0.057 0.000 4.362 19 K HA -0.330 3.990 4.320 0.000 0.000 0.360 19 K C 1.545 178.087 176.600 -0.097 0.000 0.683 19 K CA 2.718 59.000 56.287 -0.008 0.000 1.248 19 K CB -1.088 31.503 32.500 0.152 0.000 0.915 19 K HN 0.396 nan 8.250 nan 0.000 0.740 20 Y N 1.821 122.129 120.300 0.013 0.000 2.740 20 Y HA 0.101 4.651 4.550 0.000 0.000 0.356 20 Y C 0.221 176.130 175.900 0.013 0.000 1.101 20 Y CA -0.157 57.951 58.100 0.013 0.000 1.477 20 Y CB -0.284 38.184 38.460 0.014 0.000 1.296 20 Y HN 0.102 nan 8.280 nan 0.000 0.507 21 K N 1.520 121.975 120.400 0.092 0.000 2.430 21 K HA 0.210 4.530 4.320 0.000 0.000 0.280 21 K C 0.683 177.314 176.600 0.053 0.000 1.063 21 K CA 0.948 57.273 56.287 0.063 0.000 1.071 21 K CB -0.401 32.118 32.500 0.032 0.000 0.899 21 K HN 0.552 nan 8.250 nan 0.000 0.473 22 G N 4.777 113.612 108.800 0.058 0.000 2.392 22 G HA2 -0.257 3.703 3.960 0.000 0.000 0.256 22 G HA3 -0.257 3.703 3.960 0.000 0.000 0.256 22 G C -0.841 174.087 174.900 0.047 0.000 0.920 22 G CA 0.151 45.278 45.100 0.044 0.000 1.316 22 G HN 0.688 nan 8.290 nan 0.000 0.416 23 R N 0.625 121.161 120.500 0.060 0.000 2.574 23 R HA 0.460 4.800 4.340 0.000 0.000 0.288 23 R C -0.012 176.317 176.300 0.049 0.000 1.004 23 R CA -1.072 55.066 56.100 0.062 0.000 0.895 23 R CB 2.290 32.651 30.300 0.102 0.000 1.191 23 R HN 0.193 nan 8.270 nan 0.000 0.444 24 V N 2.398 122.334 119.914 0.037 0.000 2.493 24 V HA 0.199 4.319 4.120 0.000 0.000 0.292 24 V C 0.747 176.859 176.094 0.031 0.000 1.016 24 V CA 0.687 63.004 62.300 0.029 0.000 1.097 24 V CB 0.829 32.666 31.823 0.022 0.000 0.947 24 V HN 0.958 nan 8.190 nan 0.000 0.479 25 G N 4.645 113.460 108.800 0.024 0.000 2.638 25 G HA2 0.526 4.486 3.960 0.000 0.000 0.302 25 G HA3 0.526 4.486 3.960 0.000 0.000 0.302 25 G C -0.820 174.084 174.900 0.007 0.000 1.365 25 G CA -0.613 44.498 45.100 0.018 0.000 0.987 25 G HN 0.581 nan 8.290 nan 0.000 0.495 26 K N 0.464 120.866 120.400 0.003 0.000 2.646 26 K HA 0.437 4.757 4.320 0.000 0.000 0.270 26 K C 0.555 177.151 176.600 -0.008 0.000 1.026 26 K CA -0.697 55.590 56.287 -0.001 0.000 1.043 26 K CB 0.928 33.428 32.500 -0.000 0.000 1.383 26 K HN 0.202 nan 8.250 nan 0.000 0.513 27 V N 4.117 124.025 119.914 -0.010 0.000 2.906 27 V HA -0.172 3.948 4.120 0.000 0.000 0.265 27 V C 1.440 177.523 176.094 -0.018 0.000 0.954 27 V CA 0.910 63.201 62.300 -0.015 0.000 1.161 27 V CB -0.858 30.956 31.823 -0.014 0.000 0.849 27 V HN 0.704 nan 8.190 nan 0.000 0.460 28 K N 3.129 123.516 120.400 -0.022 0.000 2.366 28 K HA -0.060 4.260 4.320 0.000 0.000 0.198 28 K C 0.369 176.950 176.600 -0.031 0.000 1.044 28 K CA 0.584 56.855 56.287 -0.027 0.000 0.973 28 K CB -0.069 32.413 32.500 -0.030 0.000 0.767 28 K HN 0.757 nan 8.250 nan 0.000 0.475 29 E N 0.304 120.486 120.200 -0.029 0.000 2.484 29 E HA -0.113 4.237 4.350 0.000 0.000 0.181 29 E C -0.308 176.273 176.600 -0.031 0.000 1.458 29 E CA 0.486 56.869 56.400 -0.029 0.000 0.667 29 E CB -2.338 27.346 29.700 -0.027 0.000 1.125 29 E HN 0.144 nan 8.360 nan 0.000 0.384 30 V N 1.055 120.951 119.914 -0.030 0.000 3.681 30 V HA -0.026 4.094 4.120 0.000 0.000 0.298 30 V C 1.759 177.842 176.094 -0.017 0.000 1.097 30 V CA -0.172 62.114 62.300 -0.024 0.000 1.125 30 V CB 0.291 32.102 31.823 -0.019 0.000 1.140 30 V HN 0.457 nan 8.190 nan 0.000 0.476 31 L N 1.520 122.741 121.223 -0.003 0.000 2.415 31 L HA 0.276 4.616 4.340 0.000 0.000 0.194 31 L C -0.539 176.348 176.870 0.029 0.000 1.256 31 L CA 1.179 56.017 54.840 -0.002 0.000 1.974 31 L CB -1.299 40.736 42.059 -0.040 0.000 1.753 31 L HN 0.685 nan 8.230 nan 0.000 0.948 32 P HA 0.127 nan 4.420 nan 0.000 0.289 32 P C 1.077 178.441 177.300 0.107 0.000 1.239 32 P CA 0.241 63.417 63.100 0.126 0.000 0.915 32 P CB 0.725 32.580 31.700 0.258 0.000 1.400 33 K N 0.893 121.340 120.400 0.078 0.000 2.207 33 K HA -0.201 4.119 4.320 0.000 0.000 0.208 33 K C 1.801 178.441 176.600 0.066 0.000 1.046 33 K CA 1.839 58.166 56.287 0.067 0.000 0.929 33 K CB -0.038 32.486 32.500 0.041 0.000 0.720 33 K HN 0.114 nan 8.250 nan 0.000 0.463 34 K N -1.549 118.884 120.400 0.055 0.000 2.202 34 K HA 0.013 4.333 4.320 0.000 0.000 0.201 34 K C -0.316 176.349 176.600 0.107 0.000 1.051 34 K CA 0.371 56.693 56.287 0.058 0.000 0.977 34 K CB 0.242 32.760 32.500 0.031 0.000 0.792 34 K HN 0.123 nan 8.250 nan 0.000 0.469 35 Y N -1.316 118.895 120.300 -0.149 0.000 3.289 35 Y HA -0.193 4.357 4.550 0.000 0.000 0.199 35 Y C -0.959 174.702 175.900 -0.399 0.000 2.007 35 Y CA -0.025 57.870 58.100 -0.341 0.000 1.490 35 Y CB -1.398 36.834 38.460 -0.379 0.000 1.678 35 Y HN 0.094 nan 8.280 nan 0.000 0.467 36 A N 0.066 122.716 122.820 -0.282 0.000 2.548 36 A HA 0.940 5.260 4.320 0.000 0.000 0.262 36 A C 0.490 177.954 177.584 -0.200 0.000 1.271 36 A CA 0.040 51.948 52.037 -0.215 0.000 0.839 36 A CB 1.038 19.985 19.000 -0.090 0.000 1.381 36 A HN 1.006 nan 8.150 nan 0.000 0.468 37 V N -4.472 115.367 119.914 -0.124 0.000 3.219 37 V HA 0.322 4.442 4.120 0.000 0.000 0.214 37 V C 1.248 177.300 176.094 -0.069 0.000 1.433 37 V CA 0.631 62.875 62.300 -0.093 0.000 1.301 37 V CB -0.274 31.495 31.823 -0.089 0.000 1.160 37 V HN 1.155 nan 8.190 nan 0.000 0.505 38 I N -1.385 119.141 120.570 -0.073 0.000 4.751 38 I HA -0.360 3.810 4.170 0.000 0.000 0.041 38 I C 1.784 177.854 176.117 -0.077 0.000 0.631 38 I CA 1.790 63.046 61.300 -0.073 0.000 0.678 38 I CB -1.885 36.081 38.000 -0.056 0.000 0.640 38 I HN 0.497 nan 8.210 nan 0.000 0.154 39 V N 0.402 120.282 119.914 -0.056 0.000 0.686 39 V HA -0.424 3.696 4.120 0.000 0.000 0.092 39 V C 1.187 177.256 176.094 -0.040 0.000 0.856 39 V CA 3.075 65.349 62.300 -0.044 0.000 3.113 39 V CB -1.013 30.784 31.823 -0.043 0.000 0.236 39 V HN 0.728 nan 8.190 nan 0.000 0.173 40 E N -0.079 120.092 120.200 -0.048 0.000 2.614 40 E HA 0.260 4.610 4.350 0.000 0.000 0.192 40 E C 0.482 177.037 176.600 -0.075 0.000 0.930 40 E CA 0.750 57.130 56.400 -0.034 0.000 1.346 40 E CB 0.398 30.107 29.700 0.016 0.000 1.252 40 E HN 0.913 nan 8.360 nan 0.000 0.647 41 G N 0.819 109.518 108.800 -0.168 0.000 2.570 41 G HA2 0.293 4.253 3.960 0.000 0.000 0.276 41 G HA3 0.293 4.253 3.960 0.000 0.000 0.276 41 G C 0.560 174.891 174.900 -0.949 0.000 1.346 41 G CA 0.054 44.835 45.100 -0.531 0.000 1.034 41 G HN 0.010 nan 8.290 nan 0.000 0.512 42 V N 0.121 119.011 119.914 -1.707 0.000 5.720 42 V HA -0.188 3.932 4.120 0.000 0.000 0.167 42 V C -0.300 175.518 176.094 -0.460 0.000 0.719 42 V CA 0.860 62.638 62.300 -0.871 0.000 0.518 42 V CB -1.702 29.913 31.823 -0.347 0.000 0.203 42 V HN 0.643 nan 8.190 nan 0.000 0.402 43 N N 3.076 121.573 118.700 -0.339 0.000 2.699 43 N HA 0.655 5.395 4.740 0.000 0.000 0.232 43 N C -0.182 175.344 175.510 0.027 0.000 1.027 43 N CA -0.264 52.739 53.050 -0.078 0.000 0.920 43 N CB 0.904 39.396 38.487 0.008 0.000 1.148 43 N HN 0.661 nan 8.380 nan 0.000 0.509 44 I N 0.036 120.606 120.570 0.001 0.000 3.205 44 I HA 0.605 4.775 4.170 0.000 0.000 0.310 44 I C -0.072 176.049 176.117 0.007 0.000 1.089 44 I CA -1.206 60.111 61.300 0.029 0.000 1.023 44 I CB 1.529 39.545 38.000 0.026 0.000 1.269 44 I HN -0.115 nan 8.210 nan 0.000 0.512 45 V N 1.295 121.218 119.914 0.015 0.000 3.087 45 V HA 0.343 4.463 4.120 0.000 0.000 0.306 45 V C -0.287 175.781 176.094 -0.042 0.000 1.187 45 V CA -0.653 61.623 62.300 -0.040 0.000 0.999 45 V CB 2.155 33.954 31.823 -0.041 0.000 1.049 45 V HN 0.798 nan 8.190 nan 0.000 0.431 46 K N 2.309 122.615 120.400 -0.157 0.000 4.224 46 K HA 0.547 4.867 4.320 0.000 0.000 0.207 46 K C -0.419 176.073 176.600 -0.180 0.000 1.175 46 K CA -0.540 55.688 56.287 -0.099 0.000 1.769 46 K CB 0.259 32.710 32.500 -0.082 0.000 2.478 46 K HN 0.478 nan 8.250 nan 0.000 0.507 47 K N 0.372 120.625 120.400 -0.245 0.000 3.333 47 K HA 0.343 4.663 4.320 0.000 0.000 0.173 47 K C -1.109 175.409 176.600 -0.137 0.000 1.138 47 K CA -0.309 55.887 56.287 -0.150 0.000 0.771 47 K CB 0.574 33.170 32.500 0.159 0.000 0.982 47 K HN 0.347 nan 8.250 nan 0.000 0.572 48 A N 1.672 124.324 122.820 -0.279 0.000 2.993 48 A HA 0.312 4.632 4.320 0.000 0.000 0.281 48 A C 1.045 178.595 177.584 -0.058 0.000 1.847 48 A CA -0.141 51.809 52.037 -0.144 0.000 1.470 48 A CB -0.778 18.124 19.000 -0.163 0.000 1.028 48 A HN 0.363 nan 8.150 nan 0.000 0.604 49 V N 0.618 120.512 119.914 -0.032 0.000 3.174 49 V HA 0.090 4.210 4.120 0.000 0.000 0.254 49 V C 1.319 177.381 176.094 -0.053 0.000 1.120 49 V CA 0.585 62.866 62.300 -0.032 0.000 1.114 49 V CB -1.447 30.368 31.823 -0.014 0.000 0.756 49 V HN 0.982 nan 8.190 nan 0.000 0.467 50 R N -0.581 119.892 120.500 -0.044 0.000 4.067 50 R HA -0.204 4.136 4.340 0.000 0.000 0.302 50 R C 0.923 177.203 176.300 -0.034 0.000 0.241 50 R CA 1.358 57.435 56.100 -0.038 0.000 1.020 50 R CB -1.558 28.721 30.300 -0.034 0.000 1.057 50 R HN 0.230 nan 8.270 nan 0.000 0.533 51 V N 0.096 119.990 119.914 -0.035 0.000 3.661 51 V HA 0.139 4.259 4.120 0.000 0.000 0.271 51 V C 0.072 176.139 176.094 -0.044 0.000 1.315 51 V CA 1.049 63.331 62.300 -0.029 0.000 1.072 51 V CB 0.670 32.483 31.823 -0.016 0.000 0.830 51 V HN 0.622 nan 8.190 nan 0.000 0.443 52 S N -0.377 115.279 115.700 -0.074 0.000 2.614 52 S HA 0.397 4.867 4.470 0.000 0.000 0.259 52 S C -2.959 171.525 174.600 -0.193 0.000 1.118 52 S CA -0.854 57.281 58.200 -0.109 0.000 1.065 52 S CB 1.684 64.825 63.200 -0.098 0.000 1.121 52 S HN 0.075 nan 8.310 nan 0.000 0.458 53 P HA 0.122 nan 4.420 nan 0.000 0.271 53 P C 0.185 177.302 177.300 -0.305 0.000 1.535 53 P CA -0.057 62.925 63.100 -0.197 0.000 0.820 53 P CB -0.245 31.393 31.700 -0.103 0.000 1.606 54 K N 1.196 121.333 120.400 -0.439 0.000 2.344 54 K HA -0.069 4.251 4.320 0.000 0.000 0.260 54 K C -0.104 175.950 176.600 -0.910 0.000 0.988 54 K CA -0.244 55.745 56.287 -0.498 0.000 0.909 54 K CB -0.180 32.096 32.500 -0.373 0.000 0.968 54 K HN 0.171 nan 8.250 nan 0.000 0.505 55 Y N -0.719 119.583 120.300 0.003 0.000 2.961 55 Y HA -0.248 4.302 4.550 0.000 0.000 0.184 55 Y C -2.144 173.760 175.900 0.006 0.000 1.515 55 Y CA -0.724 57.379 58.100 0.004 0.000 0.883 55 Y CB -2.682 35.779 38.460 0.002 0.000 1.412 55 Y HN 0.730 nan 8.280 nan 0.000 0.362 56 P HA -0.312 nan 4.420 nan 0.000 0.299 56 P C 1.033 178.297 177.300 -0.060 0.000 1.965 56 P CA 1.604 64.691 63.100 -0.022 0.000 1.758 56 P CB 0.455 32.172 31.700 0.027 0.000 0.253 57 Q N -0.432 119.352 119.800 -0.026 0.000 1.565 57 Q HA 0.120 4.460 4.340 0.000 0.000 0.499 57 Q C 1.093 177.089 176.000 -0.006 0.000 0.982 57 Q CA 1.332 57.123 55.803 -0.020 0.000 0.894 57 Q CB -0.905 27.844 28.738 0.019 0.000 0.939 57 Q HN 0.758 nan 8.270 nan 0.000 0.381 58 G N -1.670 107.150 108.800 0.034 0.000 2.494 58 G HA2 0.483 4.443 3.960 0.000 0.000 0.308 58 G HA3 0.483 4.443 3.960 0.000 0.000 0.308 58 G C -1.257 173.691 174.900 0.080 0.000 1.263 58 G CA -0.477 44.648 45.100 0.040 0.000 0.840 58 G HN 0.631 nan 8.290 nan 0.000 0.479 59 G N -1.775 107.070 108.800 0.074 0.000 3.262 59 G HA2 0.587 4.547 3.960 0.000 0.000 0.229 59 G HA3 0.587 4.547 3.960 0.000 0.000 0.229 59 G C -1.702 173.318 174.900 0.200 0.000 1.280 59 G CA -0.646 44.547 45.100 0.156 0.000 0.951 59 G HN 0.484 nan 8.290 nan 0.000 0.589 60 F N 0.791 120.750 119.950 0.014 0.000 2.584 60 F HA 0.489 5.016 4.527 0.000 0.000 0.328 60 F C 0.755 176.564 175.800 0.016 0.000 1.407 60 F CA -0.384 57.624 58.000 0.014 0.000 1.145 60 F CB 0.804 39.811 39.000 0.013 0.000 1.440 60 F HN 0.181 nan 8.300 nan 0.000 0.580 61 I N -1.524 119.085 120.570 0.065 0.000 4.338 61 I HA 0.105 4.275 4.170 0.000 0.000 0.315 61 I C 0.796 176.912 176.117 -0.002 0.000 1.262 61 I CA -0.069 61.259 61.300 0.047 0.000 1.298 61 I CB 0.189 38.215 38.000 0.043 0.000 1.257 61 I HN 0.108 nan 8.210 nan 0.000 0.444 62 E N 1.788 121.958 120.200 -0.050 0.000 3.675 62 E HA -0.219 4.131 4.350 0.000 0.000 0.252 62 E C -0.248 176.329 176.600 -0.038 0.000 1.502 62 E CA 1.309 57.666 56.400 -0.071 0.000 2.293 62 E CB -0.281 29.350 29.700 -0.115 0.000 2.078 62 E HN 0.290 nan 8.360 nan 0.000 0.461 63 K N -0.325 120.049 120.400 -0.043 0.000 2.430 63 K HA 0.438 4.758 4.320 0.000 0.000 0.268 63 K C 0.113 176.689 176.600 -0.040 0.000 1.043 63 K CA -0.949 55.317 56.287 -0.034 0.000 0.899 63 K CB 1.029 33.509 32.500 -0.033 0.000 1.472 63 K HN 0.265 nan 8.250 nan 0.000 0.451 64 E N 0.682 120.855 120.200 -0.044 0.000 4.479 64 E HA 0.218 4.568 4.350 0.000 0.000 0.582 64 E C -0.669 175.885 176.600 -0.077 0.000 0.647 64 E CA 0.957 57.318 56.400 -0.066 0.000 3.960 64 E CB 0.068 29.728 29.700 -0.068 0.000 2.109 64 E HN 0.600 nan 8.360 nan 0.000 0.296 65 A N -1.042 121.723 122.820 -0.091 0.000 1.853 65 A HA 0.285 4.605 4.320 0.000 0.000 0.260 65 A C -2.367 175.165 177.584 -0.086 0.000 0.973 65 A CA -0.713 51.275 52.037 -0.082 0.000 0.811 65 A CB -0.415 18.537 19.000 -0.079 0.000 0.795 65 A HN 0.244 nan 8.150 nan 0.000 0.331 66 P HA -0.247 nan 4.420 nan 0.000 0.236 66 P C 0.664 177.933 177.300 -0.053 0.000 0.763 66 P CA 2.341 65.413 63.100 -0.046 0.000 1.069 66 P CB -0.093 31.594 31.700 -0.022 0.000 0.743 67 L N -3.500 117.705 121.223 -0.031 0.000 2.768 67 L HA -0.172 4.168 4.340 0.000 0.000 0.566 67 L C 0.067 176.952 176.870 0.024 0.000 1.001 67 L CA 0.446 55.280 54.840 -0.009 0.000 1.287 67 L CB -1.339 40.688 42.059 -0.054 0.000 1.674 67 L HN 0.446 nan 8.230 nan 0.000 0.827 68 H N 6.013 125.080 119.070 -0.004 0.000 3.046 68 H HA 0.303 4.859 4.556 0.000 0.000 0.303 68 H C 0.860 176.196 175.328 0.014 0.000 1.002 68 H CA 0.570 56.637 56.048 0.031 0.000 1.460 68 H CB 0.981 30.779 29.762 0.060 0.000 1.493 68 H HN 0.864 nan 8.280 nan 0.000 0.559 69 A N 4.448 126.945 122.820 -0.539 0.000 3.078 69 A HA 0.034 4.354 4.320 0.000 0.000 0.258 69 A C 1.357 178.749 177.584 -0.320 0.000 1.971 69 A CA 1.105 52.776 52.037 -0.611 0.000 1.524 69 A CB -0.648 17.509 19.000 -1.405 0.000 0.871 69 A HN 0.721 nan 8.150 nan 0.000 0.609 70 S N -1.506 114.237 115.700 0.072 0.000 2.423 70 S HA 0.094 4.564 4.470 0.000 0.000 0.243 70 S C 1.016 175.728 174.600 0.186 0.000 0.939 70 S CA 0.249 58.586 58.200 0.228 0.000 1.552 70 S CB -0.226 63.273 63.200 0.498 0.000 1.245 70 S HN 0.521 nan 8.310 nan 0.000 0.635 71 K N 1.660 122.159 120.400 0.166 0.000 2.426 71 K HA 0.225 4.545 4.320 0.000 0.000 0.193 71 K C 0.563 177.205 176.600 0.069 0.000 1.028 71 K CA 0.776 57.127 56.287 0.106 0.000 1.047 71 K CB 0.839 33.399 32.500 0.100 0.000 0.821 71 K HN 0.482 nan 8.250 nan 0.000 0.513 72 V N -0.692 119.253 119.914 0.051 0.000 2.743 72 V HA 0.494 4.614 4.120 0.000 0.000 0.301 72 V C -0.379 175.735 176.094 0.033 0.000 1.057 72 V CA -1.004 61.314 62.300 0.030 0.000 1.006 72 V CB 1.469 33.294 31.823 0.004 0.000 1.024 72 V HN 0.045 nan 8.190 nan 0.000 0.473 73 R N 2.715 123.232 120.500 0.028 0.000 2.651 73 R HA 0.574 4.914 4.340 0.000 0.000 0.278 73 R C -2.965 173.347 176.300 0.020 0.000 1.010 73 R CA -1.762 54.355 56.100 0.029 0.000 0.896 73 R CB 2.701 33.020 30.300 0.032 0.000 1.211 73 R HN 0.580 nan 8.270 nan 0.000 0.456 74 P HA 0.268 nan 4.420 nan 0.000 0.276 74 P C -0.787 176.520 177.300 0.011 0.000 1.252 74 P CA -0.220 62.886 63.100 0.010 0.000 0.802 74 P CB 1.230 32.934 31.700 0.008 0.000 1.035 75 I N -0.068 120.506 120.570 0.008 0.000 2.918 75 I HA 0.432 4.602 4.170 0.000 0.000 0.301 75 I C -0.697 175.424 176.117 0.006 0.000 1.312 75 I CA -0.430 60.875 61.300 0.009 0.000 1.007 75 I CB 1.884 39.890 38.000 0.010 0.000 1.281 75 I HN 0.572 nan 8.210 nan 0.000 0.440 76 C N 4.093 123.397 119.300 0.006 0.000 3.230 76 C HA 0.313 4.773 4.460 0.000 0.000 0.359 76 C C -2.542 172.451 174.990 0.005 0.000 2.377 76 C CA -0.250 58.771 59.018 0.005 0.000 1.124 76 C CB 1.640 29.382 27.740 0.004 0.000 2.697 76 C HN 0.576 nan 8.230 nan 0.000 0.403 77 P HA 0.267 nan 4.420 nan 0.000 0.220 77 P C -0.033 177.270 177.300 0.005 0.000 1.000 77 P CA 2.728 65.830 63.100 0.004 0.000 1.063 77 P CB -0.657 31.046 31.700 0.003 0.000 1.023 78 A N 1.281 124.105 122.820 0.006 0.000 5.442 78 A HA 0.130 4.450 4.320 0.000 0.000 0.200 78 A C -0.004 177.585 177.584 0.008 0.000 2.566 78 A CA -0.034 52.007 52.037 0.007 0.000 0.696 78 A CB -1.426 17.578 19.000 0.007 0.000 0.678 78 A HN 0.759 nan 8.150 nan 0.000 0.302 79 C N -2.125 117.181 119.300 0.009 0.000 3.311 79 C HA 0.983 5.443 4.460 0.000 0.000 0.366 79 C C 1.698 176.695 174.990 0.013 0.000 1.694 79 C CA 0.415 59.440 59.018 0.011 0.000 1.244 79 C CB 0.437 28.184 27.740 0.012 0.000 2.038 79 C HN 3.192 nan 8.230 nan 0.000 0.436 80 G N 0.628 109.437 108.800 0.015 0.000 2.522 80 G HA2 0.098 4.058 3.960 0.000 0.000 0.436 80 G HA3 0.098 4.058 3.960 0.000 0.000 0.436 80 G C -0.172 174.738 174.900 0.017 0.000 1.353 80 G CA 1.395 46.506 45.100 0.018 0.000 0.917 80 G HN 2.250 nan 8.290 nan 0.000 0.527 81 K N -1.887 118.525 120.400 0.019 0.000 1.911 81 K HA -0.016 4.304 4.320 0.000 0.000 1.037 81 K C -2.847 173.765 176.600 0.021 0.000 0.953 81 K CA 0.159 56.457 56.287 0.019 0.000 0.921 81 K CB -0.556 31.952 32.500 0.015 0.000 3.484 81 K HN 0.550 nan 8.250 nan 0.000 0.103 82 P HA 0.049 nan 4.420 nan 0.000 0.271 82 P C -0.502 176.811 177.300 0.022 0.000 1.238 82 P CA -0.182 62.934 63.100 0.027 0.000 0.794 82 P CB 0.542 32.258 31.700 0.027 0.000 0.959 83 T N 0.731 115.300 114.554 0.024 0.000 2.948 83 T HA 0.617 4.967 4.350 0.000 0.000 0.285 83 T C 0.251 174.961 174.700 0.017 0.000 1.019 83 T CA -0.515 61.596 62.100 0.018 0.000 1.013 83 T CB 1.482 70.360 68.868 0.016 0.000 1.117 83 T HN 0.333 nan 8.240 nan 0.000 0.533 84 R N -0.605 119.903 120.500 0.013 0.000 3.519 84 R HA 0.811 5.151 4.340 0.000 0.000 0.258 84 R C -1.731 174.576 176.300 0.011 0.000 1.147 84 R CA -0.695 55.413 56.100 0.013 0.000 0.950 84 R CB 0.969 31.277 30.300 0.013 0.000 1.538 84 R HN 0.393 nan 8.270 nan 0.000 0.427 85 V N 0.432 120.353 119.914 0.011 0.000 3.048 85 V HA 0.535 4.655 4.120 0.000 0.000 0.303 85 V C -0.734 175.369 176.094 0.014 0.000 1.214 85 V CA -0.899 61.407 62.300 0.011 0.000 0.984 85 V CB 2.136 33.965 31.823 0.010 0.000 1.054 85 V HN 0.606 nan 8.190 nan 0.000 0.430 86 R N 1.372 121.882 120.500 0.016 0.000 3.151 86 R HA 0.600 4.941 4.340 0.000 0.000 0.231 86 R C 0.434 176.750 176.300 0.027 0.000 1.511 86 R CA -0.094 56.019 56.100 0.023 0.000 1.047 86 R CB 1.916 32.230 30.300 0.024 0.000 1.565 86 R HN 0.878 nan 8.270 nan 0.000 0.513 87 K N -0.448 119.976 120.400 0.041 0.000 2.424 87 K HA 0.260 4.580 4.320 0.000 0.000 0.200 87 K C 0.554 177.193 176.600 0.066 0.000 1.279 87 K CA -0.088 56.228 56.287 0.047 0.000 0.918 87 K CB 0.532 33.069 32.500 0.062 0.000 1.287 87 K HN 0.399 nan 8.250 nan 0.000 0.502 88 K N -0.986 119.467 120.400 0.089 0.000 3.612 88 K HA -0.239 4.081 4.320 0.000 0.000 0.274 88 K C -0.189 176.549 176.600 0.231 0.000 1.123 88 K CA 1.259 57.612 56.287 0.110 0.000 1.059 88 K CB -1.476 31.067 32.500 0.073 0.000 1.330 88 K HN 0.466 nan 8.250 nan 0.000 0.477 89 F N -2.037 117.912 119.950 -0.002 0.000 2.425 89 F HA -0.206 4.321 4.527 0.000 0.000 0.284 89 F C 0.265 176.064 175.800 -0.002 0.000 0.663 89 F CA 1.379 59.378 58.000 -0.001 0.000 1.761 89 F CB -1.253 37.747 39.000 -0.001 0.000 2.153 89 F HN 0.143 nan 8.300 nan 0.000 0.312 90 L N -4.975 116.251 121.223 0.005 0.000 1.492 90 L HA 0.490 4.830 4.340 0.000 0.000 0.135 90 L C 0.974 177.829 176.870 -0.025 0.000 1.363 90 L CA -0.136 54.685 54.840 -0.032 0.000 1.164 90 L CB -0.289 41.783 42.059 0.022 0.000 2.427 90 L HN -0.117 nan 8.230 nan 0.000 0.476 91 E N 0.092 120.293 120.200 0.002 0.000 4.442 91 E HA 0.449 4.799 4.350 0.000 0.000 0.185 91 E C -0.705 175.897 176.600 0.003 0.000 1.080 91 E CA -0.272 56.127 56.400 -0.002 0.000 0.993 91 E CB 0.532 30.233 29.700 0.002 0.000 1.905 91 E HN 0.255 nan 8.360 nan 0.000 0.416 92 N N -1.194 117.509 118.700 0.005 0.000 3.628 92 N HA 0.507 5.247 4.740 0.000 0.000 0.321 92 N C -1.192 174.322 175.510 0.006 0.000 1.482 92 N CA 0.556 53.609 53.050 0.005 0.000 0.637 92 N CB 1.588 40.074 38.487 -0.001 0.000 3.164 92 N HN 0.578 nan 8.380 nan 0.000 0.551 93 G N 0.107 108.907 108.800 0.001 0.000 2.570 93 G HA2 0.041 4.001 3.960 0.000 0.000 0.686 93 G HA3 0.041 4.001 3.960 0.000 0.000 0.686 93 G C -1.719 173.181 174.900 0.001 0.000 1.257 93 G CA -0.595 44.505 45.100 -0.000 0.000 0.846 93 G HN 0.567 nan 8.290 nan 0.000 0.627 94 K N 0.328 120.728 120.400 -0.001 0.000 2.123 94 K HA 0.822 5.142 4.320 0.000 0.000 0.248 94 K C -0.259 176.343 176.600 0.004 0.000 0.969 94 K CA -0.852 55.435 56.287 0.001 0.000 0.882 94 K CB 2.125 34.622 32.500 -0.004 0.000 1.080 94 K HN 0.509 nan 8.250 nan 0.000 0.441 95 K N 1.603 122.007 120.400 0.006 0.000 2.527 95 K HA 0.358 4.678 4.320 0.000 0.000 0.260 95 K C -0.544 176.061 176.600 0.009 0.000 0.937 95 K CA -0.715 55.577 56.287 0.007 0.000 0.826 95 K CB 1.817 34.322 32.500 0.009 0.000 1.359 95 K HN 0.597 nan 8.250 nan 0.000 0.434 96 I N 1.061 121.635 120.570 0.008 0.000 2.696 96 I HA 0.206 4.376 4.170 0.000 0.000 0.284 96 I C 0.552 176.675 176.117 0.010 0.000 1.129 96 I CA -0.631 60.675 61.300 0.009 0.000 1.410 96 I CB 0.254 38.259 38.000 0.009 0.000 1.399 96 I HN 0.564 nan 8.210 nan 0.000 0.579 97 R N 4.729 125.236 120.500 0.011 0.000 2.501 97 R HA 0.082 4.422 4.340 0.000 0.000 0.319 97 R C -0.101 176.205 176.300 0.009 0.000 0.913 97 R CA -0.274 55.833 56.100 0.010 0.000 1.104 97 R CB -0.290 30.017 30.300 0.011 0.000 0.901 97 R HN 0.524 nan 8.270 nan 0.000 0.407 98 V N 3.457 123.375 119.914 0.008 0.000 5.411 98 V HA -0.341 3.779 4.120 0.000 0.000 0.192 98 V C 1.219 177.317 176.094 0.006 0.000 0.723 98 V CA 1.571 63.875 62.300 0.006 0.000 0.577 98 V CB -1.901 29.926 31.823 0.006 0.000 0.223 98 V HN 1.062 nan 8.190 nan 0.000 0.455 99 C N 0.274 119.578 119.300 0.006 0.000 4.403 99 C HA 0.664 5.124 4.460 0.000 0.000 0.408 99 C C 1.539 176.532 174.990 0.005 0.000 1.714 99 C CA 0.792 59.814 59.018 0.006 0.000 2.002 99 C CB -0.390 27.354 27.740 0.007 0.000 3.129 99 C HN 2.210 nan 8.230 nan 0.000 0.662 100 A N 1.774 124.597 122.820 0.006 0.000 6.071 100 A HA -0.038 4.282 4.320 0.000 0.000 0.652 100 A C 0.579 178.166 177.584 0.005 0.000 1.912 100 A CA 2.016 54.057 52.037 0.006 0.000 2.167 100 A CB -1.344 17.659 19.000 0.005 0.000 1.405 100 A HN 2.016 nan 8.150 nan 0.000 0.732 101 K N -2.869 117.533 120.400 0.005 0.000 5.317 101 K HA 0.125 4.445 4.320 0.000 0.000 0.733 101 K C -0.398 176.204 176.600 0.002 0.000 1.375 101 K CA 1.122 57.411 56.287 0.003 0.000 1.538 101 K CB -1.962 30.539 32.500 0.003 0.000 2.164 101 K HN 2.725 nan 8.250 nan 0.000 0.332 102 C N 0.000 119.301 119.300 0.002 0.000 2.653 102 C HA 0.000 4.460 4.460 0.000 0.000 0.325 102 C CA 0.000 nan 59.018 nan 0.000 1.963 102 C CB 0.000 nan 27.740 nan 0.000 2.134 102 C HN 0.000 nan 8.230 nan 0.000 0.568