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 1mkh_1_A DATA FIRST_RESID 1 DATA SEQUENCE MYVKFDDFAK LDLRVGKIIE VKDHPNADKL YVVKVDLGDE VRTLVAGLKK DATA SEQUENCE YYKPEELLNR YVVVVANLEP KKLXGIGSQG MLLAADDGER VALLMPDKEV DATA SEQUENCE KLGAKVR 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 0.000 176.201 176.300 -0.165 0.000 1.140 1 M CA 0.000 55.152 55.300 -0.247 0.000 0.988 1 M CB 0.000 32.531 32.600 -0.116 0.000 1.302 2 Y N 2.434 122.740 120.300 0.010 0.000 2.903 2 Y HA 0.256 4.807 4.550 0.001 0.000 0.338 2 Y C 0.274 176.186 175.900 0.021 0.000 1.265 2 Y CA -0.251 57.858 58.100 0.014 0.000 1.532 2 Y CB 0.490 38.960 38.460 0.016 0.000 1.293 2 Y HN 0.520 nan 8.280 nan 0.000 0.609 3 V N 2.703 122.746 119.914 0.214 0.000 2.680 3 V HA 0.660 4.780 4.120 0.001 0.000 0.309 3 V C -0.258 175.918 176.094 0.136 0.000 1.052 3 V CA -0.845 61.536 62.300 0.134 0.000 0.908 3 V CB 1.356 33.239 31.823 0.100 0.000 1.001 3 V HN 0.779 nan 8.190 nan 0.000 0.431 4 K N 3.887 124.359 120.400 0.119 0.000 2.202 4 K HA 0.360 4.681 4.320 0.001 0.000 0.264 4 K C 0.442 177.144 176.600 0.169 0.000 1.010 4 K CA 0.310 56.678 56.287 0.136 0.000 0.940 4 K CB 0.139 32.705 32.500 0.110 0.000 0.983 4 K HN 0.844 nan 8.250 nan 0.000 0.475 5 F N 1.678 121.679 119.950 0.084 0.000 2.120 5 F HA -0.237 4.291 4.527 0.001 0.000 0.300 5 F C 1.511 177.403 175.800 0.154 0.000 1.095 5 F CA 2.724 60.802 58.000 0.130 0.000 1.249 5 F CB 0.221 39.278 39.000 0.094 0.000 0.995 5 F HN 0.779 nan 8.300 nan 0.000 0.480 6 D N -0.332 120.093 120.400 0.040 0.000 2.219 6 D HA -0.179 4.462 4.640 0.001 0.000 0.205 6 D C 1.593 177.830 176.300 -0.105 0.000 0.970 6 D CA 1.266 55.234 54.000 -0.054 0.000 0.851 6 D CB -0.549 40.279 40.800 0.048 0.000 0.943 6 D HN 0.410 nan 8.370 nan 0.000 0.488 7 D N -0.081 120.297 120.400 -0.036 0.000 2.269 7 D HA -0.093 4.548 4.640 0.001 0.000 0.208 7 D C 1.631 177.913 176.300 -0.031 0.000 0.963 7 D CA 0.313 54.304 54.000 -0.016 0.000 0.864 7 D CB -0.096 40.725 40.800 0.036 0.000 0.936 7 D HN 0.210 nan 8.370 nan 0.000 0.505 8 F N 1.561 121.364 119.950 -0.244 0.000 2.262 8 F HA 0.212 4.740 4.527 0.001 0.000 0.292 8 F C 2.150 177.756 175.800 -0.324 0.000 1.081 8 F CA 0.721 58.556 58.000 -0.275 0.000 1.355 8 F CB -0.328 38.469 39.000 -0.339 0.000 1.069 8 F HN -0.115 nan 8.300 nan 0.000 0.506 9 A N 0.761 123.138 122.820 -0.738 0.000 2.019 9 A HA -0.184 4.136 4.320 0.001 0.000 0.219 9 A C 2.191 179.523 177.584 -0.420 0.000 1.164 9 A CA 1.543 53.181 52.037 -0.666 0.000 0.644 9 A CB -0.776 17.937 19.000 -0.478 0.000 0.805 9 A HN 0.465 nan 8.150 nan 0.000 0.449 10 K N -0.576 119.641 120.400 -0.305 0.000 2.211 10 K HA -0.031 4.289 4.320 0.001 0.000 0.204 10 K C 0.038 176.516 176.600 -0.204 0.000 1.047 10 K CA 0.445 56.617 56.287 -0.192 0.000 0.935 10 K CB -0.370 32.055 32.500 -0.124 0.000 0.728 10 K HN 0.473 nan 8.250 nan 0.000 0.452 11 L N 1.218 122.263 121.223 -0.296 0.000 2.350 11 L HA 0.140 4.481 4.340 0.001 0.000 0.275 11 L C -0.193 176.516 176.870 -0.268 0.000 1.099 11 L CA -0.578 54.112 54.840 -0.251 0.000 0.808 11 L CB 0.689 42.599 42.059 -0.249 0.000 1.149 11 L HN -0.083 nan 8.230 nan 0.000 0.442 12 D N 3.298 123.601 120.400 -0.162 0.000 2.464 12 D HA 0.357 4.998 4.640 0.001 0.000 0.243 12 D C -0.772 175.476 176.300 -0.087 0.000 1.104 12 D CA -0.247 53.678 54.000 -0.125 0.000 0.883 12 D CB 0.600 41.349 40.800 -0.085 0.000 1.050 12 D HN 0.255 nan 8.370 nan 0.000 0.524 13 L N 4.301 125.472 121.223 -0.086 0.000 2.276 13 L HA 0.551 4.892 4.340 0.001 0.000 0.286 13 L C 0.602 177.465 176.870 -0.011 0.000 1.061 13 L CA -0.686 54.135 54.840 -0.030 0.000 0.807 13 L CB 0.780 42.842 42.059 0.005 0.000 1.177 13 L HN 0.130 nan 8.230 nan 0.000 0.429 14 R N 2.489 122.988 120.500 -0.001 0.000 2.854 14 R HA 0.603 4.943 4.340 0.001 0.000 0.271 14 R C -1.008 175.306 176.300 0.023 0.000 0.994 14 R CA -0.948 55.157 56.100 0.009 0.000 0.945 14 R CB 2.391 32.690 30.300 -0.002 0.000 1.194 14 R HN 0.236 nan 8.270 nan 0.000 0.476 15 V N 1.018 120.957 119.914 0.042 0.000 2.465 15 V HA 0.647 4.767 4.120 0.001 0.000 0.279 15 V C 0.677 176.794 176.094 0.037 0.000 1.045 15 V CA -0.123 62.219 62.300 0.069 0.000 0.938 15 V CB 1.505 33.403 31.823 0.125 0.000 0.986 15 V HN 0.945 nan 8.190 nan 0.000 0.467 16 G N 3.658 112.457 108.800 -0.002 0.000 2.798 16 G HA2 0.676 4.637 3.960 0.001 0.000 0.286 16 G HA3 0.676 4.637 3.960 0.001 0.000 0.286 16 G C -1.480 173.300 174.900 -0.200 0.000 1.389 16 G CA -0.732 44.322 45.100 -0.077 0.000 0.894 16 G HN 0.570 nan 8.290 nan 0.000 0.488 17 K N 0.225 120.475 120.400 -0.249 0.000 2.426 17 K HA 0.501 4.822 4.320 0.001 0.000 0.254 17 K C -0.507 175.979 176.600 -0.189 0.000 0.936 17 K CA -0.715 55.363 56.287 -0.347 0.000 0.801 17 K CB 1.664 33.874 32.500 -0.482 0.000 1.139 17 K HN 0.378 nan 8.250 nan 0.000 0.424 18 I N 6.351 126.831 120.570 -0.149 0.000 2.436 18 I HA -0.013 4.157 4.170 0.001 0.000 0.289 18 I C 0.983 177.049 176.117 -0.086 0.000 1.083 18 I CA -0.226 61.018 61.300 -0.094 0.000 1.372 18 I CB 0.520 38.477 38.000 -0.071 0.000 1.408 18 I HN 0.635 nan 8.210 nan 0.000 0.516 19 I N 4.298 124.824 120.570 -0.073 0.000 3.265 19 I HA 0.161 4.331 4.170 0.001 0.000 0.282 19 I C 0.841 176.927 176.117 -0.052 0.000 1.207 19 I CA 0.925 62.188 61.300 -0.062 0.000 1.449 19 I CB -0.267 37.699 38.000 -0.057 0.000 1.121 19 I HN 0.641 nan 8.210 nan 0.000 0.442 20 E N 0.586 120.754 120.200 -0.053 0.000 2.304 20 E HA 0.434 4.785 4.350 0.001 0.000 0.277 20 E C -1.661 174.896 176.600 -0.073 0.000 0.898 20 E CA -0.223 56.141 56.400 -0.059 0.000 0.764 20 E CB 2.975 32.645 29.700 -0.050 0.000 1.216 20 E HN -0.218 nan 8.360 nan 0.000 0.419 21 V N 2.794 122.640 119.914 -0.112 0.000 2.326 21 V HA 0.656 4.776 4.120 0.001 0.000 0.281 21 V C 0.044 175.988 176.094 -0.249 0.000 1.015 21 V CA -0.409 61.772 62.300 -0.199 0.000 0.823 21 V CB 0.808 32.464 31.823 -0.279 0.000 1.009 21 V HN 0.710 nan 8.190 nan 0.000 0.436 22 K N 2.147 122.433 120.400 -0.191 0.000 2.328 22 K HA 0.639 4.960 4.320 0.001 0.000 0.246 22 K C -0.495 176.047 176.600 -0.097 0.000 0.955 22 K CA -0.835 55.366 56.287 -0.143 0.000 0.817 22 K CB 1.138 33.594 32.500 -0.073 0.000 1.208 22 K HN 0.648 nan 8.250 nan 0.000 0.432 23 D N 1.594 121.968 120.400 -0.043 0.000 2.350 23 D HA 0.038 4.679 4.640 0.001 0.000 0.249 23 D C -0.524 175.847 176.300 0.118 0.000 1.119 23 D CA 0.115 54.171 54.000 0.092 0.000 0.886 23 D CB 0.723 41.574 40.800 0.085 0.000 1.195 23 D HN 0.595 nan 8.370 nan 0.000 0.437 24 H N 3.708 122.834 119.070 0.094 0.000 2.969 24 H HA 0.188 4.745 4.556 0.001 0.000 0.269 24 H C -2.313 173.044 175.328 0.048 0.000 1.223 24 H CA -1.762 54.324 56.048 0.063 0.000 1.400 24 H CB 0.342 30.148 29.762 0.073 0.000 1.500 24 H HN -0.070 nan 8.280 nan 0.000 0.486 25 P HA 0.183 nan 4.420 nan 0.000 0.263 25 P C 0.234 177.570 177.300 0.061 0.000 1.601 25 P CA 0.695 63.809 63.100 0.023 0.000 1.161 25 P CB -0.190 31.490 31.700 -0.034 0.000 1.730 26 N N 0.343 119.178 118.700 0.225 0.000 3.383 26 N HA 0.302 5.042 4.740 0.001 0.000 0.149 26 N C -0.229 175.407 175.510 0.211 0.000 1.122 26 N CA 0.093 53.276 53.050 0.222 0.000 2.933 26 N CB -0.809 37.825 38.487 0.246 0.000 1.193 26 N HN 0.547 nan 8.380 nan 0.000 0.838 27 A N -1.030 121.910 122.820 0.200 0.000 2.512 27 A HA 0.734 5.055 4.320 0.001 0.000 0.294 27 A C 0.619 178.237 177.584 0.056 0.000 1.054 27 A CA 1.231 53.291 52.037 0.037 0.000 0.756 27 A CB 0.034 18.926 19.000 -0.180 0.000 1.293 27 A HN 1.143 nan 8.150 nan 0.000 0.395 28 D N 1.672 122.089 120.400 0.028 0.000 2.088 28 D HA 0.038 4.678 4.640 0.001 0.000 0.191 28 D C 1.562 177.875 176.300 0.022 0.000 0.992 28 D CA 2.749 56.765 54.000 0.028 0.000 0.831 28 D CB -0.203 40.603 40.800 0.010 0.000 0.973 28 D HN 1.363 nan 8.370 nan 0.000 0.447 29 K N -0.616 119.778 120.400 -0.009 0.000 2.410 29 K HA 0.581 4.902 4.320 0.001 0.000 0.200 29 K C 0.702 177.264 176.600 -0.062 0.000 1.023 29 K CA -0.179 56.084 56.287 -0.040 0.000 1.149 29 K CB -0.485 31.986 32.500 -0.048 0.000 0.859 29 K HN 0.562 nan 8.250 nan 0.000 0.514 30 L N 0.374 121.590 121.223 -0.011 0.000 2.325 30 L HA 0.506 4.846 4.340 0.001 0.000 0.279 30 L C -0.256 176.743 176.870 0.216 0.000 1.054 30 L CA -1.224 53.625 54.840 0.016 0.000 0.804 30 L CB 1.403 43.414 42.059 -0.079 0.000 1.200 30 L HN 0.312 nan 8.230 nan 0.000 0.436 31 Y N 1.077 121.415 120.300 0.063 0.000 2.446 31 Y HA 0.441 4.991 4.550 0.001 0.000 0.338 31 Y C -0.167 175.783 175.900 0.083 0.000 1.055 31 Y CA -1.249 56.896 58.100 0.075 0.000 1.101 31 Y CB 2.608 41.102 38.460 0.056 0.000 1.221 31 Y HN 0.127 nan 8.280 nan 0.000 0.460 32 V N 4.956 124.999 119.914 0.216 0.000 2.239 32 V HA 0.136 4.256 4.120 0.001 0.000 0.267 32 V C -0.173 175.956 176.094 0.060 0.000 1.056 32 V CA -0.640 61.745 62.300 0.142 0.000 0.830 32 V CB 0.546 32.438 31.823 0.114 0.000 1.090 32 V HN 0.513 nan 8.190 nan 0.000 0.459 33 V N 1.801 121.752 119.914 0.062 0.000 2.743 33 V HA 0.663 4.784 4.120 0.001 0.000 0.301 33 V C -0.148 175.946 176.094 0.001 0.000 1.057 33 V CA -0.735 61.575 62.300 0.015 0.000 1.006 33 V CB 1.761 33.597 31.823 0.021 0.000 1.024 33 V HN 0.720 nan 8.190 nan 0.000 0.473 34 K N 2.981 123.368 120.400 -0.020 0.000 2.274 34 K HA 0.662 4.983 4.320 0.001 0.000 0.262 34 K C -1.635 174.942 176.600 -0.038 0.000 0.961 34 K CA -0.538 55.734 56.287 -0.025 0.000 0.833 34 K CB 1.939 34.421 32.500 -0.030 0.000 1.102 34 K HN 0.722 nan 8.250 nan 0.000 0.436 35 V N 3.078 122.970 119.914 -0.038 0.000 2.513 35 V HA 0.193 4.314 4.120 0.001 0.000 0.299 35 V C -0.234 175.827 176.094 -0.055 0.000 1.035 35 V CA -0.916 61.352 62.300 -0.053 0.000 0.889 35 V CB 1.613 33.407 31.823 -0.047 0.000 0.988 35 V HN 0.779 nan 8.190 nan 0.000 0.440 36 D N 3.932 124.287 120.400 -0.076 0.000 2.396 36 D HA 0.212 4.853 4.640 0.001 0.000 0.225 36 D C 0.113 176.373 176.300 -0.066 0.000 1.121 36 D CA -0.357 53.602 54.000 -0.069 0.000 0.853 36 D CB 1.630 42.380 40.800 -0.083 0.000 1.043 36 D HN 0.257 nan 8.370 nan 0.000 0.500 37 L N 3.299 124.497 121.223 -0.042 0.000 2.653 37 L HA 0.204 4.545 4.340 0.001 0.000 0.232 37 L C 1.893 178.751 176.870 -0.019 0.000 1.169 37 L CA 0.568 55.391 54.840 -0.030 0.000 0.951 37 L CB -0.652 41.394 42.059 -0.022 0.000 1.181 37 L HN 0.834 nan 8.230 nan 0.000 0.460 38 G N 1.252 110.039 108.800 -0.023 0.000 2.640 38 G HA2 -0.400 3.561 3.960 0.001 0.000 0.226 38 G HA3 -0.400 3.561 3.960 0.001 0.000 0.226 38 G C 0.819 175.713 174.900 -0.009 0.000 1.222 38 G CA 0.665 45.758 45.100 -0.011 0.000 0.729 38 G HN 0.450 nan 8.290 nan 0.000 0.516 39 D N 0.676 121.070 120.400 -0.009 0.000 2.454 39 D HA 0.309 4.950 4.640 0.001 0.000 0.214 39 D C 0.781 177.074 176.300 -0.011 0.000 1.088 39 D CA 1.194 55.190 54.000 -0.008 0.000 0.855 39 D CB 0.468 41.264 40.800 -0.006 0.000 1.025 39 D HN 0.614 nan 8.370 nan 0.000 0.502 40 E N -0.823 119.368 120.200 -0.014 0.000 2.456 40 E HA 0.549 4.899 4.350 0.001 0.000 0.276 40 E C -1.626 174.962 176.600 -0.020 0.000 0.981 40 E CA -1.018 55.372 56.400 -0.016 0.000 0.814 40 E CB 2.634 32.326 29.700 -0.014 0.000 1.382 40 E HN -0.202 nan 8.360 nan 0.000 0.459 41 V N 3.094 122.997 119.914 -0.020 0.000 2.327 41 V HA 0.347 4.468 4.120 0.001 0.000 0.272 41 V C -0.599 175.483 176.094 -0.020 0.000 1.019 41 V CA -0.715 61.571 62.300 -0.023 0.000 0.814 41 V CB 0.962 32.772 31.823 -0.023 0.000 1.040 41 V HN 0.499 nan 8.190 nan 0.000 0.440 42 R N 2.843 123.331 120.500 -0.021 0.000 2.316 42 R HA 0.334 4.674 4.340 0.001 0.000 0.314 42 R C 0.449 176.741 176.300 -0.013 0.000 1.069 42 R CA -0.052 56.038 56.100 -0.016 0.000 0.959 42 R CB 1.057 31.347 30.300 -0.017 0.000 0.987 42 R HN 0.750 nan 8.270 nan 0.000 0.446 43 T N 1.678 116.229 114.554 -0.006 0.000 2.756 43 T HA 0.588 4.939 4.350 0.001 0.000 0.290 43 T C 0.052 174.759 174.700 0.013 0.000 0.985 43 T CA -0.937 61.164 62.100 0.001 0.000 0.955 43 T CB 0.630 69.498 68.868 0.000 0.000 0.930 43 T HN 0.358 nan 8.240 nan 0.000 0.451 44 L N 1.121 122.356 121.223 0.020 0.000 2.350 44 L HA 0.900 5.241 4.340 0.001 0.000 0.260 44 L C -0.764 176.137 176.870 0.053 0.000 1.015 44 L CA -1.503 53.354 54.840 0.029 0.000 0.821 44 L CB 1.402 43.468 42.059 0.013 0.000 1.370 44 L HN 0.357 nan 8.230 nan 0.000 0.416 45 V N 1.517 121.465 119.914 0.058 0.000 2.364 45 V HA 0.813 4.934 4.120 0.001 0.000 0.272 45 V C 0.429 176.549 176.094 0.042 0.000 1.036 45 V CA 0.003 62.348 62.300 0.074 0.000 0.880 45 V CB 0.582 32.438 31.823 0.054 0.000 0.991 45 V HN 1.045 nan 8.190 nan 0.000 0.460 46 A N 3.701 126.560 122.820 0.065 0.000 2.355 46 A HA 0.766 5.087 4.320 0.001 0.000 0.317 46 A C 0.441 178.040 177.584 0.024 0.000 1.094 46 A CA -0.302 51.757 52.037 0.036 0.000 0.764 46 A CB 1.533 20.553 19.000 0.034 0.000 1.230 46 A HN 0.967 nan 8.150 nan 0.000 0.448 47 G N 1.249 110.045 108.800 -0.007 0.000 2.915 47 G HA2 0.489 4.450 3.960 0.001 0.000 0.298 47 G HA3 0.489 4.450 3.960 0.001 0.000 0.298 47 G C 0.028 174.927 174.900 -0.002 0.000 0.837 47 G CA -0.066 45.021 45.100 -0.022 0.000 1.752 47 G HN 0.618 nan 8.290 nan 0.000 0.526 48 L N 1.087 122.242 121.223 -0.114 0.000 3.086 48 L HA 0.264 4.605 4.340 0.001 0.000 0.274 48 L C 2.318 179.034 176.870 -0.256 0.000 1.184 48 L CA -0.159 54.682 54.840 0.002 0.000 1.002 48 L CB 0.411 42.500 42.059 0.049 0.000 1.383 48 L HN 0.453 nan 8.230 nan 0.000 0.582 49 K N 1.889 121.844 120.400 -0.741 0.000 2.063 49 K HA -0.253 4.068 4.320 0.001 0.000 0.208 49 K C 2.294 178.737 176.600 -0.262 0.000 1.048 49 K CA 2.126 57.918 56.287 -0.825 0.000 0.928 49 K CB 0.113 32.288 32.500 -0.541 0.000 0.713 49 K HN 0.256 nan 8.250 nan 0.000 0.442 50 K N 0.147 120.423 120.400 -0.207 0.000 2.209 50 K HA -0.151 4.169 4.320 0.001 0.000 0.204 50 K C 1.617 177.920 176.600 -0.495 0.000 1.048 50 K CA 1.793 57.858 56.287 -0.370 0.000 0.940 50 K CB -0.633 31.535 32.500 -0.554 0.000 0.729 50 K HN 0.463 nan 8.250 nan 0.000 0.451 51 Y N -2.875 117.394 120.300 -0.051 0.000 2.430 51 Y HA 0.387 4.938 4.550 0.001 0.000 0.254 51 Y C -0.012 175.741 175.900 -0.245 0.000 1.088 51 Y CA -1.151 56.882 58.100 -0.113 0.000 1.267 51 Y CB 0.443 38.865 38.460 -0.064 0.000 1.204 51 Y HN 0.189 nan 8.280 nan 0.000 0.515 52 Y N 0.346 120.721 120.300 0.125 0.000 2.442 52 Y HA 0.619 5.170 4.550 0.001 0.000 0.344 52 Y C 0.181 176.206 175.900 0.209 0.000 0.976 52 Y CA -1.781 56.406 58.100 0.145 0.000 1.040 52 Y CB 1.162 39.721 38.460 0.166 0.000 1.228 52 Y HN -0.192 nan 8.280 nan 0.000 0.451 53 K N 2.645 123.242 120.400 0.328 0.000 2.156 53 K HA 0.434 4.755 4.320 0.001 0.000 0.271 53 K C -2.507 174.255 176.600 0.269 0.000 0.995 53 K CA -2.041 54.415 56.287 0.280 0.000 0.890 53 K CB 0.190 32.781 32.500 0.152 0.000 1.073 53 K HN 0.429 nan 8.250 nan 0.000 0.454 54 P HA -0.317 nan 4.420 nan 0.000 0.220 54 P C 1.720 179.048 177.300 0.048 0.000 1.155 54 P CA 2.546 65.652 63.100 0.009 0.000 0.880 54 P CB 0.238 31.864 31.700 -0.124 0.000 0.790 55 E N 0.209 120.446 120.200 0.063 0.000 2.160 55 E HA -0.278 4.072 4.350 0.001 0.000 0.195 55 E C 1.762 178.413 176.600 0.084 0.000 0.991 55 E CA 1.745 58.180 56.400 0.057 0.000 0.810 55 E CB -1.403 28.328 29.700 0.053 0.000 0.742 55 E HN 0.540 nan 8.360 nan 0.000 0.466 56 E N -0.163 120.121 120.200 0.139 0.000 2.112 56 E HA 0.074 4.425 4.350 0.001 0.000 0.190 56 E C 2.336 179.036 176.600 0.167 0.000 0.979 56 E CA 0.836 57.348 56.400 0.186 0.000 0.814 56 E CB -0.057 29.824 29.700 0.301 0.000 0.762 56 E HN 0.493 nan 8.360 nan 0.000 0.460 57 L N 0.853 122.161 121.223 0.141 0.000 2.240 57 L HA 0.001 4.342 4.340 0.001 0.000 0.211 57 L C 1.064 177.939 176.870 0.009 0.000 1.106 57 L CA -0.153 54.712 54.840 0.041 0.000 0.793 57 L CB -0.159 41.925 42.059 0.042 0.000 0.927 57 L HN 0.140 nan 8.230 nan 0.000 0.446 58 L N 1.591 122.823 121.223 0.015 0.000 2.499 58 L HA 0.000 4.341 4.340 0.001 0.000 0.273 58 L C 0.709 177.578 176.870 -0.002 0.000 1.195 58 L CA 0.676 55.511 54.840 -0.008 0.000 0.882 58 L CB -0.101 41.954 42.059 -0.007 0.000 1.133 58 L HN 0.244 nan 8.230 nan 0.000 0.483 59 N N 1.498 120.180 118.700 -0.030 0.000 2.909 59 N HA -0.181 4.560 4.740 0.001 0.000 0.242 59 N C -0.318 175.183 175.510 -0.015 0.000 0.975 59 N CA 0.690 53.721 53.050 -0.032 0.000 0.921 59 N CB -0.699 37.794 38.487 0.011 0.000 1.112 59 N HN 0.502 nan 8.380 nan 0.000 0.581 60 R N 0.410 120.901 120.500 -0.015 0.000 2.490 60 R HA 0.219 4.560 4.340 0.001 0.000 0.280 60 R C -0.187 176.101 176.300 -0.020 0.000 1.077 60 R CA -0.157 55.965 56.100 0.037 0.000 1.065 60 R CB 0.082 30.392 30.300 0.017 0.000 1.003 60 R HN 0.090 nan 8.270 nan 0.000 0.470 61 Y N 1.875 122.172 120.300 -0.004 0.000 2.404 61 Y HA 0.172 4.722 4.550 0.000 0.000 0.344 61 Y C 0.757 176.649 175.900 -0.013 0.000 0.995 61 Y CA -0.161 57.936 58.100 -0.006 0.000 1.201 61 Y CB 0.968 39.429 38.460 0.002 0.000 1.151 61 Y HN 0.250 nan 8.280 nan 0.000 0.517 62 V N 1.347 121.292 119.914 0.052 0.000 3.158 62 V HA 0.818 4.939 4.120 0.001 0.000 0.315 62 V C -0.796 175.316 176.094 0.030 0.000 1.148 62 V CA -1.176 61.137 62.300 0.021 0.000 1.042 62 V CB 1.784 33.586 31.823 -0.036 0.000 1.101 62 V HN 0.277 nan 8.190 nan 0.000 0.448 63 V N 1.397 121.321 119.914 0.017 0.000 2.459 63 V HA 0.751 4.871 4.120 0.001 0.000 0.295 63 V C -0.233 175.863 176.094 0.004 0.000 1.029 63 V CA -0.311 62.002 62.300 0.022 0.000 0.874 63 V CB 1.526 33.369 31.823 0.032 0.000 0.985 63 V HN 1.013 nan 8.190 nan 0.000 0.438 64 V N 5.629 125.544 119.914 0.001 0.000 2.876 64 V HA 0.595 4.716 4.120 0.001 0.000 0.312 64 V C -0.522 175.567 176.094 -0.009 0.000 1.085 64 V CA -0.477 61.818 62.300 -0.008 0.000 0.945 64 V CB 2.572 34.386 31.823 -0.015 0.000 1.017 64 V HN 0.582 nan 8.190 nan 0.000 0.428 65 V N 7.529 127.436 119.914 -0.012 0.000 2.276 65 V HA 0.328 4.449 4.120 0.001 0.000 0.249 65 V C 1.547 177.626 176.094 -0.024 0.000 1.160 65 V CA 0.667 62.955 62.300 -0.020 0.000 1.042 65 V CB -0.258 31.554 31.823 -0.017 0.000 1.224 65 V HN 1.174 nan 8.190 nan 0.000 0.496 66 A N 4.941 127.745 122.820 -0.028 0.000 1.873 66 A HA -0.194 4.126 4.320 0.001 0.000 0.218 66 A C 1.904 179.471 177.584 -0.028 0.000 1.193 66 A CA 2.131 54.152 52.037 -0.026 0.000 0.629 66 A CB -0.435 18.549 19.000 -0.027 0.000 0.826 66 A HN 0.849 nan 8.150 nan 0.000 0.447 67 N N 0.043 118.721 118.700 -0.038 0.000 2.413 67 N HA 0.081 4.822 4.740 0.001 0.000 0.207 67 N C -0.107 175.384 175.510 -0.033 0.000 1.206 67 N CA -0.168 52.860 53.050 -0.037 0.000 0.832 67 N CB -0.533 37.925 38.487 -0.048 0.000 1.037 67 N HN 0.309 nan 8.380 nan 0.000 0.467 68 L N 1.674 122.881 121.223 -0.027 0.000 2.410 68 L HA 0.119 4.460 4.340 0.001 0.000 0.273 68 L C 0.555 177.415 176.870 -0.016 0.000 1.144 68 L CA -0.205 54.622 54.840 -0.022 0.000 0.863 68 L CB 0.188 42.236 42.059 -0.017 0.000 1.140 68 L HN 0.213 nan 8.230 nan 0.000 0.463 69 E N 6.596 126.787 120.200 -0.015 0.000 2.694 69 E HA -0.007 4.344 4.350 0.001 0.000 0.250 69 E C -2.051 174.545 176.600 -0.007 0.000 0.963 69 E CA -1.089 55.304 56.400 -0.011 0.000 0.949 69 E CB 0.342 30.036 29.700 -0.010 0.000 0.911 69 E HN 0.451 nan 8.360 nan 0.000 0.500 70 P HA -0.102 nan 4.420 nan 0.000 0.264 70 P C -0.972 176.329 177.300 0.002 0.000 1.173 70 P CA 0.669 63.769 63.100 -0.001 0.000 0.761 70 P CB 0.499 32.199 31.700 -0.001 0.000 0.794 71 K N 1.067 121.471 120.400 0.007 0.000 2.480 71 K HA 0.696 5.017 4.320 0.001 0.000 0.258 71 K C -0.298 176.314 176.600 0.019 0.000 0.990 71 K CA -0.816 55.477 56.287 0.010 0.000 0.857 71 K CB 1.796 34.300 32.500 0.007 0.000 1.384 71 K HN 0.201 nan 8.250 nan 0.000 0.446 72 K N 2.175 122.587 120.400 0.021 0.000 2.389 72 K HA 0.502 4.822 4.320 0.001 0.000 0.261 72 K C -0.128 176.496 176.600 0.040 0.000 1.014 72 K CA -0.442 55.865 56.287 0.034 0.000 0.920 72 K CB 0.036 32.552 32.500 0.027 0.000 1.149 72 K HN 0.511 nan 8.250 nan 0.000 0.444 76 I N 1.119 121.834 120.570 0.241 0.000 2.969 76 I HA 0.583 4.754 4.170 0.001 0.000 0.307 76 I C 0.406 176.584 176.117 0.102 0.000 1.149 76 I CA -1.060 60.299 61.300 0.098 0.000 1.008 76 I CB 2.422 40.422 38.000 0.001 0.000 1.232 76 I HN 0.369 nan 8.210 nan 0.000 0.435 77 G N 1.547 110.377 108.800 0.051 0.000 2.361 77 G HA2 0.379 4.340 3.960 0.001 0.000 0.260 77 G HA3 0.379 4.340 3.960 0.001 0.000 0.260 77 G C -0.554 174.372 174.900 0.043 0.000 1.261 77 G CA 0.056 45.179 45.100 0.040 0.000 0.897 77 G HN 0.431 nan 8.290 nan 0.000 0.499 78 S N 0.934 116.657 115.700 0.038 0.000 2.521 78 S HA 0.598 5.068 4.470 0.001 0.000 0.295 78 S C -0.681 173.928 174.600 0.015 0.000 1.098 78 S CA -0.743 57.476 58.200 0.031 0.000 0.999 78 S CB 1.899 65.121 63.200 0.037 0.000 1.034 78 S HN 0.763 nan 8.310 nan 0.000 0.483 79 Q N 3.105 122.911 119.800 0.009 0.000 2.290 79 Q HA 0.614 4.954 4.340 0.001 0.000 0.269 79 Q C -0.103 175.895 176.000 -0.003 0.000 1.016 79 Q CA 0.396 56.200 55.803 0.001 0.000 0.754 79 Q CB 1.076 29.812 28.738 -0.003 0.000 1.247 79 Q HN 1.314 nan 8.270 nan 0.000 0.451 80 G N 2.494 111.291 108.800 -0.006 0.000 2.796 80 G HA2 -0.044 3.917 3.960 0.001 0.000 0.571 80 G HA3 -0.044 3.917 3.960 0.001 0.000 0.571 80 G C -0.622 174.274 174.900 -0.007 0.000 1.370 80 G CA -0.219 44.876 45.100 -0.009 0.000 0.856 80 G HN 1.116 nan 8.290 nan 0.000 0.538 81 M N -1.498 118.096 119.600 -0.010 0.000 2.465 81 M HA 0.729 5.210 4.480 0.001 0.000 0.284 81 M C -0.564 175.727 176.300 -0.014 0.000 1.212 81 M CA -1.095 54.199 55.300 -0.010 0.000 0.910 81 M CB 1.996 34.590 32.600 -0.011 0.000 1.725 81 M HN 0.515 nan 8.290 nan 0.000 0.477 82 L N 3.256 124.467 121.223 -0.020 0.000 2.349 82 L HA 0.498 4.839 4.340 0.001 0.000 0.275 82 L C -0.564 176.289 176.870 -0.028 0.000 1.115 82 L CA -0.649 54.174 54.840 -0.028 0.000 0.820 82 L CB 0.802 42.833 42.059 -0.046 0.000 1.135 82 L HN 0.645 nan 8.230 nan 0.000 0.445 83 L N 3.311 124.523 121.223 -0.019 0.000 2.326 83 L HA 0.699 5.039 4.340 0.001 0.000 0.278 83 L C 0.146 177.001 176.870 -0.024 0.000 1.092 83 L CA -0.233 54.599 54.840 -0.014 0.000 0.810 83 L CB 1.332 43.394 42.059 0.005 0.000 1.153 83 L HN 0.748 nan 8.230 nan 0.000 0.439 84 A N 2.362 125.164 122.820 -0.030 0.000 2.547 84 A HA 0.812 5.133 4.320 0.001 0.000 0.297 84 A C -0.758 176.806 177.584 -0.034 0.000 1.056 84 A CA -0.445 51.572 52.037 -0.033 0.000 0.688 84 A CB 1.582 20.547 19.000 -0.059 0.000 1.282 84 A HN 0.744 nan 8.150 nan 0.000 0.400 85 A N 1.529 124.336 122.820 -0.022 0.000 2.286 85 A HA 0.764 5.084 4.320 0.001 0.000 0.286 85 A C -0.613 176.943 177.584 -0.046 0.000 1.097 85 A CA 0.146 52.168 52.037 -0.024 0.000 0.821 85 A CB 0.368 19.363 19.000 -0.008 0.000 1.076 85 A HN 1.208 nan 8.150 nan 0.000 0.490 86 D N 0.834 121.208 120.400 -0.044 0.000 2.764 86 D HA 0.218 4.858 4.640 0.001 0.000 0.227 86 D C -1.673 174.611 176.300 -0.026 0.000 1.347 86 D CA -0.477 53.490 54.000 -0.056 0.000 0.953 86 D CB 1.032 41.776 40.800 -0.095 0.000 1.476 86 D HN 0.385 nan 8.370 nan 0.000 0.585 87 D N 1.648 122.040 120.400 -0.013 0.000 3.072 87 D HA 0.317 4.958 4.640 0.001 0.000 0.250 87 D C 1.607 177.912 176.300 0.007 0.000 1.304 87 D CA -0.035 53.964 54.000 -0.002 0.000 0.861 87 D CB -0.037 40.764 40.800 0.002 0.000 1.062 87 D HN 0.753 nan 8.370 nan 0.000 0.481 88 G N 0.261 109.066 108.800 0.008 0.000 2.284 88 G HA2 -0.440 3.521 3.960 0.001 0.000 0.268 88 G HA3 -0.440 3.521 3.960 0.001 0.000 0.268 88 G C 0.825 175.751 174.900 0.042 0.000 0.980 88 G CA 1.112 46.225 45.100 0.022 0.000 0.631 88 G HN 0.511 nan 8.290 nan 0.000 0.548 89 E N -0.353 119.873 120.200 0.042 0.000 2.625 89 E HA 0.454 4.804 4.350 0.001 0.000 0.185 89 E C 1.733 178.393 176.600 0.100 0.000 1.085 89 E CA 0.183 56.620 56.400 0.062 0.000 1.137 89 E CB 0.188 29.910 29.700 0.037 0.000 1.687 89 E HN 0.607 nan 8.360 nan 0.000 0.512 90 R N 1.385 121.921 120.500 0.061 0.000 2.560 90 R HA 0.533 4.874 4.340 0.001 0.000 0.270 90 R C -0.340 175.949 176.300 -0.019 0.000 1.074 90 R CA -0.229 55.908 56.100 0.061 0.000 1.140 90 R CB 0.356 30.674 30.300 0.030 0.000 1.073 90 R HN 0.048 nan 8.270 nan 0.000 0.527 91 V N 0.671 120.529 119.914 -0.094 0.000 2.482 91 V HA 0.712 4.833 4.120 0.001 0.000 0.295 91 V C -0.538 175.533 176.094 -0.039 0.000 1.026 91 V CA -0.597 61.555 62.300 -0.246 0.000 0.856 91 V CB 1.537 32.843 31.823 -0.861 0.000 1.001 91 V HN 1.222 nan 8.190 nan 0.000 0.424 92 A N 6.007 128.836 122.820 0.015 0.000 2.332 92 A HA 0.802 5.122 4.320 0.001 0.000 0.300 92 A C -0.636 176.998 177.584 0.084 0.000 1.153 92 A CA -0.530 51.573 52.037 0.110 0.000 0.764 92 A CB 0.778 19.819 19.000 0.068 0.000 1.174 92 A HN 0.803 nan 8.150 nan 0.000 0.467 93 L N 2.367 123.659 121.223 0.114 0.000 2.483 93 L HA 0.124 4.465 4.340 0.001 0.000 0.276 93 L C 0.110 176.994 176.870 0.023 0.000 1.213 93 L CA 0.168 55.010 54.840 0.004 0.000 0.843 93 L CB 0.337 42.334 42.059 -0.103 0.000 1.107 93 L HN 0.565 nan 8.230 nan 0.000 0.487 94 L N 3.955 125.184 121.223 0.009 0.000 2.421 94 L HA 0.583 4.924 4.340 0.001 0.000 0.263 94 L C 0.036 176.926 176.870 0.034 0.000 1.122 94 L CA -0.363 54.492 54.840 0.024 0.000 0.804 94 L CB 1.281 43.354 42.059 0.022 0.000 1.150 94 L HN 0.686 nan 8.230 nan 0.000 0.457 95 M N 0.440 120.067 119.600 0.045 0.000 2.643 95 M HA 0.589 5.070 4.480 0.001 0.000 0.276 95 M C -2.932 173.396 176.300 0.046 0.000 1.200 95 M CA -1.684 53.655 55.300 0.064 0.000 0.863 95 M CB 1.361 34.005 32.600 0.074 0.000 1.711 95 M HN 0.116 nan 8.290 nan 0.000 0.492 96 P HA 0.269 nan 4.420 nan 0.000 0.274 96 P C -0.455 176.832 177.300 -0.021 0.000 1.237 96 P CA -0.207 62.896 63.100 0.005 0.000 0.793 96 P CB 0.457 32.148 31.700 -0.015 0.000 0.977 97 D N -0.283 120.103 120.400 -0.023 0.000 2.347 97 D HA -0.035 4.606 4.640 0.001 0.000 0.213 97 D C -0.062 176.205 176.300 -0.054 0.000 0.985 97 D CA 1.063 55.047 54.000 -0.027 0.000 0.879 97 D CB 0.076 40.867 40.800 -0.014 0.000 0.919 97 D HN 0.336 nan 8.370 nan 0.000 0.526 98 K N -0.474 119.876 120.400 -0.083 0.000 2.466 98 K HA 0.399 4.719 4.320 0.001 0.000 0.260 98 K C -0.579 175.891 176.600 -0.218 0.000 1.011 98 K CA -0.871 55.346 56.287 -0.118 0.000 0.871 98 K CB 2.025 34.478 32.500 -0.077 0.000 1.404 98 K HN -0.124 nan 8.250 nan 0.000 0.450 99 E N 1.135 121.169 120.200 -0.276 0.000 2.343 99 E HA 0.345 4.696 4.350 0.001 0.000 0.269 99 E C -0.598 175.866 176.600 -0.226 0.000 1.047 99 E CA -0.755 55.364 56.400 -0.469 0.000 0.874 99 E CB 1.427 30.863 29.700 -0.439 0.000 1.033 99 E HN 0.355 nan 8.360 nan 0.000 0.409 100 V N -1.126 118.701 119.914 -0.146 0.000 3.114 100 V HA 0.395 4.516 4.120 0.001 0.000 0.308 100 V C -0.385 175.782 176.094 0.121 0.000 1.168 100 V CA -1.374 60.934 62.300 0.014 0.000 1.015 100 V CB 1.731 33.569 31.823 0.026 0.000 1.050 100 V HN 0.633 nan 8.190 nan 0.000 0.433 101 K N 1.889 122.338 120.400 0.082 0.000 2.530 101 K HA 0.166 4.487 4.320 0.001 0.000 0.280 101 K C -0.295 176.370 176.600 0.108 0.000 1.004 101 K CA -0.144 56.195 56.287 0.086 0.000 1.071 101 K CB 0.052 32.582 32.500 0.050 0.000 0.876 101 K HN 0.684 nan 8.250 nan 0.000 0.487 102 L N 3.319 124.602 121.223 0.101 0.000 2.485 102 L HA 0.057 4.397 4.340 0.001 0.000 0.275 102 L C 1.488 178.379 176.870 0.036 0.000 1.207 102 L CA 0.822 55.699 54.840 0.061 0.000 0.855 102 L CB 0.308 42.365 42.059 -0.002 0.000 1.114 102 L HN 1.117 nan 8.230 nan 0.000 0.485 103 G N 1.643 110.460 108.800 0.028 0.000 2.157 103 G HA2 -0.217 3.744 3.960 0.001 0.000 0.248 103 G HA3 -0.217 3.744 3.960 0.001 0.000 0.248 103 G C 0.380 175.295 174.900 0.024 0.000 0.979 103 G CA -0.125 44.984 45.100 0.016 0.000 0.650 103 G HN 1.023 nan 8.290 nan 0.000 0.529 104 A N 0.340 123.185 122.820 0.042 0.000 2.546 104 A HA 0.487 4.808 4.320 0.001 0.000 0.243 104 A C 0.882 178.486 177.584 0.033 0.000 1.063 104 A CA 0.493 52.555 52.037 0.042 0.000 0.757 104 A CB 0.400 19.434 19.000 0.057 0.000 0.991 104 A HN 0.256 nan 8.150 nan 0.000 0.503 105 K N 2.277 122.692 120.400 0.026 0.000 2.339 105 K HA 0.306 4.627 4.320 0.001 0.000 0.286 105 K C -0.651 175.971 176.600 0.036 0.000 1.050 105 K CA 0.069 56.367 56.287 0.020 0.000 0.956 105 K CB 0.727 33.234 32.500 0.013 0.000 0.990 105 K HN 0.414 nan 8.250 nan 0.000 0.475 106 V N 6.466 126.403 119.914 0.037 0.000 2.439 106 V HA 0.477 4.598 4.120 0.001 0.000 0.282 106 V C 0.584 176.739 176.094 0.101 0.000 1.039 106 V CA -0.461 61.881 62.300 0.070 0.000 0.913 106 V CB 1.143 33.011 31.823 0.074 0.000 0.983 106 V HN 0.849 nan 8.190 nan 0.000 0.460 107 R N 0.000 120.593 120.500 0.155 0.000 2.786 107 R HA 0.000 4.341 4.340 0.001 0.000 0.208 107 R CA 0.000 56.254 56.100 0.256 0.000 0.921 107 R CB 0.000 30.413 30.300 0.189 0.000 0.687 107 R HN 0.000 nan 8.270 nan 0.000 0.535