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 3dp5_1_A DATA FIRST_RESID -20 DATA SEQUENCE AASWSHPQFE KGAETAVPNS XXXXXXXXXX XXXXXXXXXX XXXXXXGGGE DATA SEQUENCE LFATHCAGCH PQGGNTVHPE KTLARARREA NGIRTVRDVA AYIRNPGPGM DATA SEQUENCE PAFGEAMIPP ADALKIGEYV VASFP 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 -20 A HA 0.000 nan 4.320 nan 0.000 0.244 -20 A C 0.000 177.410 177.584 -0.290 0.000 1.274 -20 A CA 0.000 51.929 52.037 -0.180 0.000 0.836 -20 A CB 0.000 18.924 19.000 -0.126 0.000 0.831 -19 A N 0.121 122.655 122.820 -0.477 0.000 2.259 -19 A HA 0.729 5.081 4.320 0.054 0.000 0.278 -19 A C 1.515 178.672 177.584 -0.713 0.000 1.107 -19 A CA 0.468 52.011 52.037 -0.824 0.000 0.828 -19 A CB 0.198 18.208 19.000 -1.650 0.000 1.111 -19 A HN 1.067 nan 8.150 nan 0.000 0.498 -18 S N -0.908 114.390 115.700 -0.670 0.000 2.400 -18 S HA -0.163 4.339 4.470 0.054 0.000 0.232 -18 S C 1.257 175.755 174.600 -0.169 0.000 1.025 -18 S CA 2.093 60.122 58.200 -0.285 0.000 0.993 -18 S CB -0.431 62.705 63.200 -0.106 0.000 0.808 -18 S HN 0.902 nan 8.310 nan 0.000 0.478 -17 W N 1.551 122.787 121.300 -0.107 0.000 3.290 -17 W HA 0.516 5.174 4.660 -0.002 0.000 0.287 -17 W C 0.014 176.308 176.519 -0.375 0.000 1.288 -17 W CA -0.888 56.345 57.345 -0.186 0.000 1.725 -17 W CB -0.950 28.452 29.460 -0.096 0.000 1.103 -17 W HN -0.161 nan 8.180 nan 0.000 0.670 -16 S N 1.457 116.961 115.700 -0.327 0.000 2.560 -16 S HA 0.047 4.549 4.470 0.054 0.000 0.284 -16 S C -0.460 173.967 174.600 -0.290 0.000 1.327 -16 S CA -0.023 58.046 58.200 -0.219 0.000 1.055 -16 S CB 0.116 63.203 63.200 -0.188 0.000 0.868 -16 S HN 0.231 nan 8.310 nan 0.000 0.506 -15 H N 1.686 120.796 119.070 0.067 0.000 2.525 -15 H HA 0.448 5.038 4.556 0.057 0.000 0.340 -15 H C -1.739 173.611 175.328 0.036 0.000 1.168 -15 H CA -1.494 54.591 56.048 0.062 0.000 1.247 -15 H CB -0.020 29.789 29.762 0.078 0.000 1.568 -15 H HN 0.419 nan 8.280 nan 0.000 0.536 -14 P HA 0.067 nan 4.420 nan 0.000 0.270 -14 P C -0.999 176.363 177.300 0.103 0.000 1.223 -14 P CA -0.318 62.840 63.100 0.096 0.000 0.785 -14 P CB 0.946 32.702 31.700 0.093 0.000 0.923 -13 Q N -0.255 119.578 119.800 0.056 0.000 2.387 -13 Q HA 0.384 4.756 4.340 0.054 0.000 0.273 -13 Q C 0.279 176.305 176.000 0.044 0.000 1.089 -13 Q CA -0.601 55.201 55.803 -0.001 0.000 0.824 -13 Q CB 1.482 30.159 28.738 -0.102 0.000 1.367 -13 Q HN 0.536 nan 8.270 nan 0.000 0.443 -12 F N -1.085 118.879 119.950 0.024 0.000 2.619 -12 F HA 0.215 4.775 4.527 0.054 0.000 0.293 -12 F C 0.560 176.369 175.800 0.015 0.000 1.119 -12 F CA -0.558 57.452 58.000 0.017 0.000 1.445 -12 F CB 0.287 39.296 39.000 0.014 0.000 1.119 -12 F HN 0.315 nan 8.300 nan 0.000 0.573 -11 E N 2.552 122.338 120.200 -0.689 0.000 2.366 -11 E HA 0.347 4.730 4.350 0.054 0.000 0.266 -11 E C -0.651 175.847 176.600 -0.170 0.000 1.051 -11 E CA -0.247 55.877 56.400 -0.459 0.000 0.884 -11 E CB 1.156 30.515 29.700 -0.568 0.000 1.006 -11 E HN 0.196 nan 8.360 nan 0.000 0.417 -10 K N -0.099 120.249 120.400 -0.087 0.000 2.532 -10 K HA 0.490 4.842 4.320 0.054 0.000 0.265 -10 K C 0.331 176.915 176.600 -0.026 0.000 0.948 -10 K CA -0.435 55.829 56.287 -0.039 0.000 0.842 -10 K CB 1.950 34.448 32.500 -0.004 0.000 1.392 -10 K HN 0.742 nan 8.250 nan 0.000 0.436 -9 G N 0.477 109.265 108.800 -0.020 0.000 2.157 -9 G HA2 -0.328 3.664 3.960 0.054 0.000 0.248 -9 G HA3 -0.328 3.664 3.960 0.054 0.000 0.248 -9 G C 0.975 175.866 174.900 -0.014 0.000 0.979 -9 G CA 1.008 46.101 45.100 -0.011 0.000 0.650 -9 G HN 0.711 nan 8.290 nan 0.000 0.529 -8 A N 0.198 123.003 122.820 -0.024 0.000 1.958 -8 A HA -0.019 4.334 4.320 0.054 0.000 0.221 -8 A C 2.032 179.608 177.584 -0.014 0.000 1.178 -8 A CA 2.449 54.472 52.037 -0.022 0.000 0.642 -8 A CB -0.379 18.602 19.000 -0.031 0.000 0.816 -8 A HN 0.640 nan 8.150 nan 0.000 0.453 -7 E N -0.431 119.762 120.200 -0.013 0.000 2.160 -7 E HA -0.125 4.257 4.350 0.054 0.000 0.195 -7 E C 1.970 178.568 176.600 -0.003 0.000 0.991 -7 E CA 1.777 58.172 56.400 -0.008 0.000 0.810 -7 E CB -0.467 29.229 29.700 -0.008 0.000 0.742 -7 E HN 0.828 nan 8.360 nan 0.000 0.466 -6 T N -2.594 111.958 114.554 -0.002 0.000 3.122 -6 T HA 0.395 4.777 4.350 0.054 0.000 0.250 -6 T C 0.975 175.676 174.700 0.002 0.000 1.067 -6 T CA 0.109 62.210 62.100 0.001 0.000 0.966 -6 T CB 0.348 69.218 68.868 0.003 0.000 1.002 -6 T HN 0.101 nan 8.240 nan 0.000 0.542 -5 A N 2.210 125.030 122.820 -0.000 0.000 3.063 -5 A HA 0.575 4.928 4.320 0.054 0.000 0.263 -5 A C 0.594 178.179 177.584 0.002 0.000 1.736 -5 A CA -0.652 51.385 52.037 0.001 0.000 1.408 -5 A CB -1.240 17.759 19.000 -0.002 0.000 1.108 -5 A HN 0.714 nan 8.150 nan 0.000 0.621 -4 V N -1.072 118.844 119.914 0.003 0.000 2.732 -4 V HA 0.761 4.914 4.120 0.054 0.000 0.310 -4 V C -2.164 173.933 176.094 0.005 0.000 1.053 -4 V CA -2.205 60.097 62.300 0.004 0.000 0.957 -4 V CB 0.959 32.785 31.823 0.006 0.000 1.018 -4 V HN 0.496 nan 8.190 nan 0.000 0.452 -3 P HA 0.256 nan 4.420 nan 0.000 0.272 -3 P C -0.728 176.576 177.300 0.006 0.000 1.223 -3 P CA -0.301 62.801 63.100 0.004 0.000 0.784 -3 P CB 0.249 31.950 31.700 0.003 0.000 0.923 -2 N N 0.872 119.576 118.700 0.006 0.000 2.452 -2 N HA 0.062 4.834 4.740 0.054 0.000 0.266 -2 N C 0.508 176.021 175.510 0.006 0.000 1.175 -2 N CA 0.109 53.164 53.050 0.008 0.000 0.945 -2 N CB 0.135 38.627 38.487 0.008 0.000 1.063 -2 N HN 0.413 nan 8.380 nan 0.000 0.472 27 G N 0.058 108.831 108.800 -0.045 0.000 2.418 27 G HA2 0.181 4.174 3.960 0.054 0.000 0.217 27 G HA3 0.181 4.174 3.960 0.054 0.000 0.217 27 G C 1.826 176.498 174.900 -0.380 0.000 1.158 27 G CA 1.778 46.835 45.100 -0.072 0.000 0.771 27 G HN 1.438 nan 8.290 nan 0.000 0.545 28 G N 1.365 109.810 108.800 -0.592 0.000 2.440 28 G HA2 -0.205 3.787 3.960 0.054 0.000 0.218 28 G HA3 -0.205 3.787 3.960 0.054 0.000 0.218 28 G C 1.620 176.270 174.900 -0.417 0.000 1.154 28 G CA 1.408 45.901 45.100 -1.011 0.000 0.767 28 G HN 0.664 nan 8.290 nan 0.000 0.552 29 E N 0.359 120.436 120.200 -0.206 0.000 2.077 29 E HA -0.070 4.312 4.350 0.054 0.000 0.193 29 E C 2.407 178.951 176.600 -0.093 0.000 0.989 29 E CA 0.781 57.115 56.400 -0.110 0.000 0.800 29 E CB -0.532 29.126 29.700 -0.070 0.000 0.746 29 E HN 0.425 nan 8.360 nan 0.000 0.452 30 L N -0.172 121.012 121.223 -0.065 0.000 2.046 30 L HA -0.120 4.253 4.340 0.054 0.000 0.208 30 L C 2.601 179.493 176.870 0.036 0.000 1.077 30 L CA 1.381 56.231 54.840 0.018 0.000 0.747 30 L CB -0.500 41.607 42.059 0.080 0.000 0.896 30 L HN 0.143 nan 8.230 nan 0.000 0.432 31 F N 0.736 120.600 119.950 -0.144 0.000 2.069 31 F HA -0.305 4.254 4.527 0.054 0.000 0.298 31 F C 2.490 178.275 175.800 -0.025 0.000 1.113 31 F CA 1.466 59.427 58.000 -0.065 0.000 1.214 31 F CB -0.359 38.563 39.000 -0.130 0.000 0.978 31 F HN 0.024 nan 8.300 nan 0.000 0.474 32 A N -0.541 122.316 122.820 0.063 0.000 1.892 32 A HA -0.251 4.102 4.320 0.054 0.000 0.218 32 A C 2.199 179.714 177.584 -0.115 0.000 1.188 32 A CA 2.610 54.650 52.037 0.005 0.000 0.631 32 A CB -1.503 17.506 19.000 0.015 0.000 0.822 32 A HN 0.468 nan 8.150 nan 0.000 0.447 33 T N -0.991 113.450 114.554 -0.188 0.000 2.674 33 T HA -0.111 4.272 4.350 0.054 0.000 0.265 33 T C 1.743 176.232 174.700 -0.352 0.000 1.039 33 T CA 1.618 63.525 62.100 -0.323 0.000 1.150 33 T CB -0.367 68.191 68.868 -0.516 0.000 0.864 33 T HN 0.665 nan 8.240 nan 0.000 0.427 34 H N -1.275 117.733 119.070 -0.104 0.000 2.639 34 H HA 0.298 4.886 4.556 0.054 0.000 0.267 34 H C 1.811 177.070 175.328 -0.114 0.000 0.958 34 H CA 0.457 56.464 56.048 -0.068 0.000 1.221 34 H CB 0.160 29.811 29.762 -0.184 0.000 1.446 34 H HN 0.418 nan 8.280 nan 0.000 0.512 35 C N -0.476 118.667 119.300 -0.262 0.000 3.276 35 C HA 0.445 4.938 4.460 0.054 0.000 0.512 35 C C 2.718 177.431 174.990 -0.461 0.000 1.376 35 C CA 0.380 59.150 59.018 -0.414 0.000 2.319 35 C CB -0.194 27.004 27.740 -0.903 0.000 3.330 35 C HN 0.491 nan 8.230 nan 0.000 0.596 36 A N 1.608 124.095 122.820 -0.555 0.000 2.067 36 A HA 0.201 4.553 4.320 0.054 0.000 0.219 36 A C 2.221 179.786 177.584 -0.031 0.000 1.158 36 A CA 1.890 53.828 52.037 -0.165 0.000 0.661 36 A CB -1.043 18.012 19.000 0.091 0.000 0.801 36 A HN 0.570 nan 8.150 nan 0.000 0.452 37 G N -0.729 108.032 108.800 -0.065 0.000 2.446 37 G HA2 -0.284 3.708 3.960 0.054 0.000 0.217 37 G HA3 -0.284 3.708 3.960 0.054 0.000 0.217 37 G C 1.463 176.327 174.900 -0.059 0.000 1.168 37 G CA 1.510 46.587 45.100 -0.038 0.000 0.771 37 G HN 0.540 nan 8.290 nan 0.000 0.551 38 C N -0.614 118.615 119.300 -0.118 0.000 2.590 38 C HA 0.283 4.776 4.460 0.054 0.000 0.272 38 C C 0.924 175.700 174.990 -0.357 0.000 1.338 38 C CA -0.373 58.499 59.018 -0.244 0.000 1.746 38 C CB -0.565 26.973 27.740 -0.338 0.000 2.020 38 C HN 0.437 nan 8.230 nan 0.000 0.531 39 H N 0.652 119.719 119.070 -0.005 0.000 2.500 39 H HA 0.229 4.818 4.556 0.054 0.000 0.243 39 H C -2.609 172.772 175.328 0.088 0.000 1.318 39 H CA -1.439 54.625 56.048 0.027 0.000 1.077 39 H CB -0.307 29.504 29.762 0.081 0.000 1.748 39 H HN 0.371 nan 8.280 nan 0.000 0.556 40 P HA 0.040 nan 4.420 nan 0.000 0.271 40 P C 0.027 177.410 177.300 0.139 0.000 1.220 40 P CA 0.125 63.324 63.100 0.166 0.000 0.768 40 P CB 1.034 32.792 31.700 0.096 0.000 0.848 41 Q N 2.063 121.992 119.800 0.214 0.000 2.461 41 Q HA -0.235 4.138 4.340 0.054 0.000 0.264 41 Q C 0.936 176.907 176.000 -0.049 0.000 1.085 41 Q CA 0.916 56.830 55.803 0.186 0.000 1.006 41 Q CB -2.339 26.477 28.738 0.129 0.000 1.437 41 Q HN 0.968 nan 8.270 nan 0.000 0.514 42 G N -2.150 106.390 108.800 -0.434 0.000 2.147 42 G HA2 -0.260 3.732 3.960 0.054 0.000 0.244 42 G HA3 -0.260 3.732 3.960 0.054 0.000 0.244 42 G C 0.407 175.067 174.900 -0.400 0.000 1.005 42 G CA 0.301 44.710 45.100 -1.151 0.000 0.713 42 G HN 0.795 nan 8.290 nan 0.000 0.515 43 G N -0.724 108.008 108.800 -0.114 0.000 2.714 43 G HA2 0.550 4.542 3.960 0.054 0.000 0.197 43 G HA3 0.550 4.542 3.960 0.054 0.000 0.197 43 G C -0.086 174.870 174.900 0.093 0.000 1.449 43 G CA 0.221 45.309 45.100 -0.020 0.000 1.065 43 G HN 0.847 nan 8.290 nan 0.000 0.575 44 N N -1.032 117.702 118.700 0.056 0.000 2.752 44 N HA 0.097 4.869 4.740 0.054 0.000 0.268 44 N C 0.569 176.075 175.510 -0.007 0.000 1.190 44 N CA 0.248 53.313 53.050 0.026 0.000 0.897 44 N CB 1.313 39.851 38.487 0.085 0.000 1.515 44 N HN 0.458 nan 8.380 nan 0.000 0.567 45 T N -0.881 113.643 114.554 -0.049 0.000 3.088 45 T HA 0.078 4.460 4.350 0.054 0.000 0.259 45 T C 1.401 176.094 174.700 -0.011 0.000 1.122 45 T CA 0.755 62.842 62.100 -0.022 0.000 1.095 45 T CB 0.183 69.034 68.868 -0.029 0.000 0.930 45 T HN 0.103 nan 8.240 nan 0.000 0.508 46 V N 0.327 120.232 119.914 -0.015 0.000 2.581 46 V HA 0.202 4.354 4.120 0.054 0.000 0.240 46 V C 0.893 177.033 176.094 0.076 0.000 1.054 46 V CA 0.589 62.895 62.300 0.010 0.000 1.076 46 V CB -0.179 31.637 31.823 -0.012 0.000 0.748 46 V HN 0.568 nan 8.190 nan 0.000 0.474 47 H N 0.524 119.588 119.070 -0.010 0.000 2.791 47 H HA 0.353 4.941 4.556 0.054 0.000 0.272 47 H C -2.288 173.049 175.328 0.016 0.000 1.188 47 H CA -2.757 53.298 56.048 0.012 0.000 1.436 47 H CB 1.741 31.523 29.762 0.032 0.000 1.467 47 H HN 0.057 nan 8.280 nan 0.000 0.500 48 P HA -0.163 nan 4.420 nan 0.000 0.217 48 P C 0.747 178.069 177.300 0.037 0.000 1.148 48 P CA 1.436 64.599 63.100 0.105 0.000 0.834 48 P CB 0.434 32.191 31.700 0.094 0.000 0.783 49 E N -0.924 119.283 120.200 0.012 0.000 2.482 49 E HA -0.040 4.343 4.350 0.054 0.000 0.196 49 E C 0.483 176.932 176.600 -0.250 0.000 1.047 49 E CA 0.534 56.860 56.400 -0.122 0.000 0.869 49 E CB -0.099 29.554 29.700 -0.079 0.000 0.836 49 E HN 0.190 nan 8.360 nan 0.000 0.520 50 K N 2.187 122.390 120.400 -0.328 0.000 2.805 50 K HA 0.101 4.454 4.320 0.054 0.000 0.227 50 K C 0.005 176.561 176.600 -0.073 0.000 1.207 50 K CA -0.014 56.131 56.287 -0.236 0.000 1.153 50 K CB 0.559 32.882 32.500 -0.296 0.000 1.688 50 K HN 0.129 nan 8.250 nan 0.000 0.467 51 T N -2.623 111.888 114.554 -0.072 0.000 2.754 51 T HA 0.264 4.647 4.350 0.054 0.000 0.286 51 T C 1.335 175.963 174.700 -0.120 0.000 0.997 51 T CA -0.566 61.500 62.100 -0.056 0.000 0.982 51 T CB 0.806 69.635 68.868 -0.066 0.000 1.027 51 T HN 0.269 nan 8.240 nan 0.000 0.529 52 L N 0.467 121.568 121.223 -0.203 0.000 2.611 52 L HA 0.316 4.688 4.340 0.054 0.000 0.229 52 L C 1.653 178.446 176.870 -0.128 0.000 1.137 52 L CA -0.456 54.237 54.840 -0.245 0.000 0.901 52 L CB -1.037 40.748 42.059 -0.457 0.000 1.098 52 L HN 0.843 nan 8.230 nan 0.000 0.456 53 A N 0.731 123.492 122.820 -0.099 0.000 2.565 53 A HA -0.060 4.292 4.320 0.054 0.000 0.237 53 A C 1.606 179.176 177.584 -0.024 0.000 1.053 53 A CA 0.132 52.150 52.037 -0.031 0.000 0.755 53 A CB 0.072 19.051 19.000 -0.035 0.000 0.980 53 A HN 0.448 nan 8.150 nan 0.000 0.506 54 R N 2.287 122.786 120.500 -0.001 0.000 2.112 54 R HA -0.252 4.120 4.340 0.054 0.000 0.242 54 R C 2.139 178.421 176.300 -0.030 0.000 1.137 54 R CA 2.170 58.260 56.100 -0.015 0.000 0.944 54 R CB -0.462 29.828 30.300 -0.016 0.000 0.857 54 R HN 0.876 nan 8.270 nan 0.000 0.435 55 A N 0.903 123.706 122.820 -0.027 0.000 1.978 55 A HA -0.152 4.200 4.320 0.054 0.000 0.220 55 A C 2.099 179.660 177.584 -0.038 0.000 1.170 55 A CA 1.282 53.302 52.037 -0.029 0.000 0.636 55 A CB -0.359 18.628 19.000 -0.023 0.000 0.810 55 A HN 0.252 nan 8.150 nan 0.000 0.448 56 R N -0.112 120.359 120.500 -0.047 0.000 2.073 56 R HA -0.002 4.371 4.340 0.054 0.000 0.229 56 R C 2.210 178.462 176.300 -0.080 0.000 1.120 56 R CA 1.391 57.454 56.100 -0.062 0.000 0.967 56 R CB -0.791 29.466 30.300 -0.072 0.000 0.862 56 R HN 0.637 nan 8.270 nan 0.000 0.436 57 R N 0.923 121.369 120.500 -0.090 0.000 2.083 57 R HA -0.103 4.269 4.340 0.054 0.000 0.237 57 R C 2.056 178.302 176.300 -0.090 0.000 1.137 57 R CA 1.420 57.450 56.100 -0.118 0.000 0.951 57 R CB -0.271 29.965 30.300 -0.107 0.000 0.851 57 R HN 0.410 nan 8.270 nan 0.000 0.434 58 E N 0.686 120.850 120.200 -0.060 0.000 2.268 58 E HA -0.098 4.284 4.350 0.054 0.000 0.195 58 E C 1.941 178.520 176.600 -0.035 0.000 0.995 58 E CA 0.770 57.145 56.400 -0.042 0.000 0.836 58 E CB -0.021 29.660 29.700 -0.031 0.000 0.763 58 E HN 0.367 nan 8.360 nan 0.000 0.491 59 A N 1.688 124.485 122.820 -0.039 0.000 2.019 59 A HA -0.152 4.200 4.320 0.054 0.000 0.219 59 A C 1.855 179.424 177.584 -0.025 0.000 1.164 59 A CA 1.184 53.203 52.037 -0.029 0.000 0.644 59 A CB -0.193 18.789 19.000 -0.031 0.000 0.805 59 A HN 0.062 nan 8.150 nan 0.000 0.449 60 N N -1.038 117.639 118.700 -0.038 0.000 2.251 60 N HA 0.234 5.006 4.740 0.054 0.000 0.217 60 N C 0.878 176.380 175.510 -0.014 0.000 1.124 60 N CA 0.787 53.822 53.050 -0.025 0.000 0.843 60 N CB 0.064 38.526 38.487 -0.043 0.000 1.024 60 N HN 0.491 nan 8.380 nan 0.000 0.501 61 G N 0.542 109.332 108.800 -0.017 0.000 2.155 61 G HA2 -0.275 3.718 3.960 0.054 0.000 0.257 61 G HA3 -0.275 3.718 3.960 0.054 0.000 0.257 61 G C 0.054 174.948 174.900 -0.009 0.000 0.983 61 G CA 0.246 45.343 45.100 -0.005 0.000 0.676 61 G HN 0.371 nan 8.290 nan 0.000 0.528 62 I N 0.858 121.404 120.570 -0.040 0.000 2.241 62 I HA 0.301 4.503 4.170 0.054 0.000 0.294 62 I C 1.607 177.700 176.117 -0.041 0.000 1.145 62 I CA -0.409 60.860 61.300 -0.051 0.000 1.261 62 I CB 0.324 38.235 38.000 -0.148 0.000 1.475 62 I HN 0.124 nan 8.210 nan 0.000 0.533 63 R N 1.887 122.376 120.500 -0.018 0.000 2.164 63 R HA 0.133 4.506 4.340 0.054 0.000 0.198 63 R C 0.893 177.184 176.300 -0.014 0.000 1.028 63 R CA 0.499 56.588 56.100 -0.018 0.000 1.083 63 R CB 0.156 30.449 30.300 -0.012 0.000 1.026 63 R HN 0.573 nan 8.270 nan 0.000 0.514 64 T N -2.187 112.365 114.554 -0.004 0.000 2.948 64 T HA 0.254 4.636 4.350 0.054 0.000 0.285 64 T C 1.501 176.205 174.700 0.006 0.000 1.019 64 T CA -0.819 61.280 62.100 -0.001 0.000 1.013 64 T CB 1.885 70.756 68.868 0.004 0.000 1.117 64 T HN -0.224 nan 8.240 nan 0.000 0.533 65 V N 1.250 121.167 119.914 0.005 0.000 2.278 65 V HA -0.225 3.928 4.120 0.054 0.000 0.251 65 V C 3.052 179.164 176.094 0.029 0.000 1.062 65 V CA 2.181 64.490 62.300 0.015 0.000 1.038 65 V CB -0.897 30.932 31.823 0.010 0.000 0.646 65 V HN 0.833 nan 8.190 nan 0.000 0.447 66 R N -0.464 120.051 120.500 0.026 0.000 2.081 66 R HA -0.151 4.222 4.340 0.054 0.000 0.235 66 R C 2.117 178.446 176.300 0.048 0.000 1.131 66 R CA 1.677 57.797 56.100 0.033 0.000 0.960 66 R CB -0.435 29.880 30.300 0.026 0.000 0.856 66 R HN 0.563 nan 8.270 nan 0.000 0.436 67 D N 0.047 120.474 120.400 0.045 0.000 2.104 67 D HA -0.153 4.520 4.640 0.054 0.000 0.194 67 D C 1.961 178.322 176.300 0.101 0.000 0.994 67 D CA 1.240 55.278 54.000 0.064 0.000 0.830 67 D CB -0.367 40.457 40.800 0.040 0.000 0.959 67 D HN 0.008 nan 8.370 nan 0.000 0.452 68 V N 1.461 121.423 119.914 0.081 0.000 2.282 68 V HA -0.284 3.869 4.120 0.054 0.000 0.249 68 V C 2.504 178.684 176.094 0.144 0.000 1.057 68 V CA 2.133 64.501 62.300 0.113 0.000 1.032 68 V CB -0.861 31.010 31.823 0.080 0.000 0.645 68 V HN 0.231 nan 8.190 nan 0.000 0.447 69 A N -0.687 122.190 122.820 0.094 0.000 2.016 69 A HA 0.163 4.515 4.320 0.054 0.000 0.217 69 A C 2.328 179.958 177.584 0.078 0.000 1.162 69 A CA 1.562 53.641 52.037 0.069 0.000 0.662 69 A CB -0.483 18.544 19.000 0.047 0.000 0.812 69 A HN 0.550 nan 8.150 nan 0.000 0.450 70 A N -1.352 121.523 122.820 0.092 0.000 1.874 70 A HA -0.003 4.349 4.320 0.054 0.000 0.214 70 A C 2.075 179.720 177.584 0.103 0.000 1.189 70 A CA 1.386 53.473 52.037 0.083 0.000 0.615 70 A CB -0.851 18.197 19.000 0.079 0.000 0.830 70 A HN 0.638 nan 8.150 nan 0.000 0.443 71 Y N 1.703 122.031 120.300 0.047 0.000 2.151 71 Y HA -0.267 4.316 4.550 0.054 0.000 0.284 71 Y C 2.017 177.971 175.900 0.090 0.000 1.166 71 Y CA 2.063 60.199 58.100 0.059 0.000 1.163 71 Y CB -0.356 38.136 38.460 0.053 0.000 0.974 71 Y HN 0.443 nan 8.280 nan 0.000 0.511 72 I N -1.625 119.003 120.570 0.096 0.000 2.756 72 I HA -0.169 4.034 4.170 0.054 0.000 0.262 72 I C 1.718 177.894 176.117 0.098 0.000 1.225 72 I CA 0.958 62.331 61.300 0.122 0.000 1.472 72 I CB -0.333 37.754 38.000 0.145 0.000 1.094 72 I HN 0.012 nan 8.210 nan 0.000 0.454 73 R N 1.509 122.019 120.500 0.016 0.000 2.189 73 R HA 0.028 4.401 4.340 0.054 0.000 0.218 73 R C 0.281 176.546 176.300 -0.058 0.000 1.074 73 R CA 0.575 56.677 56.100 0.004 0.000 0.991 73 R CB -1.147 29.156 30.300 0.006 0.000 0.883 73 R HN 0.454 nan 8.270 nan 0.000 0.457 74 N N 0.122 118.735 118.700 -0.146 0.000 2.732 74 N HA 0.138 4.911 4.740 0.054 0.000 0.230 74 N C -2.735 172.605 175.510 -0.283 0.000 1.487 74 N CA -1.036 51.920 53.050 -0.158 0.000 0.765 74 N CB 0.954 39.383 38.487 -0.096 0.000 1.384 74 N HN -0.070 nan 8.380 nan 0.000 0.530 75 P HA 0.416 nan 4.420 nan 0.000 0.293 75 P C 0.636 177.846 177.300 -0.150 0.000 1.304 75 P CA -0.231 62.534 63.100 -0.558 0.000 0.767 75 P CB 0.517 31.966 31.700 -0.418 0.000 1.247 76 G N -0.352 108.476 108.800 0.046 0.000 2.621 76 G HA2 0.386 4.378 3.960 0.054 0.000 0.271 76 G HA3 0.386 4.378 3.960 0.054 0.000 0.271 76 G C -2.386 172.569 174.900 0.092 0.000 1.236 76 G CA -1.038 44.137 45.100 0.125 0.000 0.958 76 G HN 0.348 nan 8.290 nan 0.000 0.512 77 P HA 0.231 nan 4.420 nan 0.000 0.265 77 P C 0.856 178.193 177.300 0.062 0.000 1.193 77 P CA 1.363 64.494 63.100 0.052 0.000 0.765 77 P CB 0.937 32.660 31.700 0.040 0.000 0.823 78 G N 1.888 110.704 108.800 0.028 0.000 2.199 78 G HA2 -0.284 3.708 3.960 0.054 0.000 0.254 78 G HA3 -0.284 3.708 3.960 0.054 0.000 0.254 78 G C 0.034 174.951 174.900 0.028 0.000 0.982 78 G CA 0.149 45.262 45.100 0.021 0.000 0.632 78 G HN 0.602 nan 8.290 nan 0.000 0.529 79 M N 2.464 122.094 119.600 0.051 0.000 2.268 79 M HA 0.581 5.094 4.480 0.054 0.000 0.344 79 M C -2.192 174.091 176.300 -0.029 0.000 1.106 79 M CA -2.255 53.086 55.300 0.068 0.000 1.010 79 M CB 1.865 34.581 32.600 0.193 0.000 1.649 79 M HN 0.013 nan 8.290 nan 0.000 0.443 80 P HA 0.284 nan 4.420 nan 0.000 0.277 80 P C -1.311 175.735 177.300 -0.423 0.000 1.240 80 P CA -0.412 62.502 63.100 -0.309 0.000 0.798 80 P CB 0.758 32.178 31.700 -0.467 0.000 0.979 81 A N 2.357 124.977 122.820 -0.335 0.000 2.388 81 A HA 0.498 4.850 4.320 0.054 0.000 0.257 81 A C -0.647 176.707 177.584 -0.384 0.000 1.095 81 A CA -0.254 51.639 52.037 -0.239 0.000 0.791 81 A CB -0.445 18.473 19.000 -0.138 0.000 1.029 81 A HN 0.421 nan 8.150 nan 0.000 0.489 82 F N 1.634 121.547 119.950 -0.063 0.000 2.402 82 F HA 0.544 5.104 4.527 0.054 0.000 0.355 82 F C 1.002 176.764 175.800 -0.064 0.000 1.123 82 F CA -0.001 57.955 58.000 -0.073 0.000 1.021 82 F CB 1.895 40.838 39.000 -0.096 0.000 1.160 82 F HN 0.752 nan 8.300 nan 0.000 0.451 83 G N 1.752 110.597 108.800 0.074 0.000 2.671 83 G HA2 0.317 4.309 3.960 0.054 0.000 0.275 83 G HA3 0.317 4.309 3.960 0.054 0.000 0.275 83 G C 0.302 175.228 174.900 0.043 0.000 1.368 83 G CA -0.372 44.754 45.100 0.044 0.000 1.044 83 G HN 0.601 nan 8.290 nan 0.000 0.543 84 E N -0.948 119.266 120.200 0.024 0.000 2.364 84 E HA 0.104 4.486 4.350 0.054 0.000 0.196 84 E C 2.504 179.114 176.600 0.016 0.000 0.990 84 E CA 0.441 56.853 56.400 0.019 0.000 0.886 84 E CB 0.432 30.141 29.700 0.014 0.000 0.866 84 E HN 0.404 nan 8.360 nan 0.000 0.493 85 A N 1.408 124.238 122.820 0.016 0.000 1.873 85 A HA -0.180 4.172 4.320 0.054 0.000 0.215 85 A C 2.108 179.706 177.584 0.023 0.000 1.186 85 A CA 1.265 53.312 52.037 0.017 0.000 0.616 85 A CB -0.373 18.635 19.000 0.013 0.000 0.823 85 A HN 0.202 nan 8.150 nan 0.000 0.442 86 M N -1.017 118.601 119.600 0.029 0.000 2.123 86 M HA 0.130 4.642 4.480 0.054 0.000 0.263 86 M C -0.277 176.017 176.300 -0.011 0.000 1.069 86 M CA 1.542 56.863 55.300 0.035 0.000 1.133 86 M CB 0.084 32.723 32.600 0.066 0.000 1.356 86 M HN 0.246 nan 8.290 nan 0.000 0.415 87 I N 1.290 121.847 120.570 -0.020 0.000 2.537 87 I HA 0.329 4.531 4.170 0.054 0.000 0.276 87 I C -2.423 173.682 176.117 -0.020 0.000 1.063 87 I CA -2.145 59.113 61.300 -0.070 0.000 1.144 87 I CB 0.938 38.836 38.000 -0.170 0.000 1.252 87 I HN -0.027 nan 8.210 nan 0.000 0.480 88 P HA 0.123 nan 4.420 nan 0.000 0.270 88 P C -1.950 175.352 177.300 0.002 0.000 1.223 88 P CA -0.931 62.171 63.100 0.004 0.000 0.785 88 P CB 0.148 31.853 31.700 0.009 0.000 0.923 89 P HA -0.293 nan 4.420 nan 0.000 0.216 89 P C 1.280 178.586 177.300 0.010 0.000 1.157 89 P CA 2.461 65.566 63.100 0.010 0.000 0.880 89 P CB -0.453 31.254 31.700 0.011 0.000 0.791 90 A N -0.508 122.318 122.820 0.010 0.000 1.908 90 A HA -0.240 4.113 4.320 0.054 0.000 0.218 90 A C 2.000 179.591 177.584 0.012 0.000 1.181 90 A CA 2.257 54.300 52.037 0.011 0.000 0.627 90 A CB -1.416 17.591 19.000 0.011 0.000 0.818 90 A HN 0.115 nan 8.150 nan 0.000 0.445 91 D N -0.186 120.219 120.400 0.008 0.000 2.149 91 D HA 0.035 4.707 4.640 0.054 0.000 0.201 91 D C 2.244 178.543 176.300 -0.001 0.000 0.972 91 D CA 1.339 55.343 54.000 0.007 0.000 0.835 91 D CB -0.418 40.383 40.800 0.002 0.000 0.966 91 D HN 0.404 nan 8.370 nan 0.000 0.476 92 A N 0.711 123.526 122.820 -0.009 0.000 1.908 92 A HA -0.149 4.204 4.320 0.054 0.000 0.218 92 A C 2.342 179.937 177.584 0.019 0.000 1.181 92 A CA 0.969 53.002 52.037 -0.007 0.000 0.627 92 A CB -0.782 18.217 19.000 -0.001 0.000 0.818 92 A HN 0.217 nan 8.150 nan 0.000 0.445 93 L N -0.826 120.410 121.223 0.021 0.000 2.017 93 L HA -0.201 4.171 4.340 0.054 0.000 0.208 93 L C 2.599 179.490 176.870 0.035 0.000 1.073 93 L CA 1.385 56.241 54.840 0.027 0.000 0.745 93 L CB -0.481 41.590 42.059 0.020 0.000 0.894 93 L HN 0.255 nan 8.230 nan 0.000 0.432 94 K N 0.396 120.817 120.400 0.034 0.000 2.032 94 K HA -0.130 4.222 4.320 0.054 0.000 0.209 94 K C 2.011 178.659 176.600 0.079 0.000 1.048 94 K CA 1.510 57.824 56.287 0.045 0.000 0.927 94 K CB -0.540 31.979 32.500 0.032 0.000 0.712 94 K HN 0.317 nan 8.250 nan 0.000 0.441 95 I N 0.510 121.130 120.570 0.083 0.000 2.179 95 I HA -0.211 3.992 4.170 0.054 0.000 0.242 95 I C 2.493 178.709 176.117 0.166 0.000 1.088 95 I CA 1.488 62.878 61.300 0.150 0.000 1.357 95 I CB -0.813 37.254 38.000 0.111 0.000 1.051 95 I HN 0.224 nan 8.210 nan 0.000 0.409 96 G N 0.411 109.272 108.800 0.101 0.000 2.476 96 G HA2 -0.273 3.719 3.960 0.054 0.000 0.218 96 G HA3 -0.273 3.719 3.960 0.054 0.000 0.218 96 G C 1.496 176.424 174.900 0.047 0.000 1.164 96 G CA 0.870 46.015 45.100 0.076 0.000 0.768 96 G HN 0.420 nan 8.290 nan 0.000 0.560 97 E N -0.718 119.508 120.200 0.043 0.000 2.070 97 E HA -0.240 4.142 4.350 0.054 0.000 0.197 97 E C 2.146 178.741 176.600 -0.008 0.000 1.004 97 E CA 1.423 57.832 56.400 0.015 0.000 0.805 97 E CB -0.306 29.410 29.700 0.027 0.000 0.744 97 E HN 0.582 nan 8.360 nan 0.000 0.451 98 Y N 1.097 121.335 120.300 -0.104 0.000 2.200 98 Y HA -0.221 4.361 4.550 0.054 0.000 0.290 98 Y C 2.168 177.857 175.900 -0.352 0.000 1.137 98 Y CA 1.048 59.022 58.100 -0.211 0.000 1.163 98 Y CB -0.232 38.129 38.460 -0.164 0.000 0.988 98 Y HN -0.179 nan 8.280 nan 0.000 0.518 99 V N -0.890 118.940 119.914 -0.140 0.000 2.287 99 V HA -0.336 3.816 4.120 0.054 0.000 0.248 99 V C 2.315 178.267 176.094 -0.236 0.000 1.053 99 V CA 1.936 64.145 62.300 -0.153 0.000 1.027 99 V CB -0.926 30.973 31.823 0.126 0.000 0.646 99 V HN 0.338 nan 8.190 nan 0.000 0.447 100 V N 0.177 119.998 119.914 -0.155 0.000 2.358 100 V HA -0.186 3.966 4.120 0.054 0.000 0.246 100 V C 2.609 178.571 176.094 -0.220 0.000 1.047 100 V CA 1.847 64.065 62.300 -0.137 0.000 1.035 100 V CB -1.041 30.738 31.823 -0.075 0.000 0.658 100 V HN 0.558 nan 8.190 nan 0.000 0.452 101 A N -0.916 121.732 122.820 -0.285 0.000 2.121 101 A HA -0.101 4.251 4.320 0.054 0.000 0.218 101 A C 2.368 179.665 177.584 -0.478 0.000 1.154 101 A CA 1.928 53.776 52.037 -0.315 0.000 0.679 101 A CB -0.247 18.597 19.000 -0.260 0.000 0.795 101 A HN 0.512 nan 8.150 nan 0.000 0.458 102 S N -1.526 113.700 115.700 -0.789 0.000 2.545 102 S HA 0.320 4.822 4.470 0.054 0.000 0.232 102 S C -0.306 173.756 174.600 -0.896 0.000 1.070 102 S CA -0.087 57.433 58.200 -1.134 0.000 0.923 102 S CB 0.062 61.973 63.200 -2.148 0.000 0.806 102 S HN 0.393 nan 8.310 nan 0.000 0.506 103 F N 3.507 123.290 119.950 -0.278 0.000 2.325 103 F HA 0.488 5.047 4.527 0.054 0.000 0.369 103 F C -2.208 173.510 175.800 -0.137 0.000 1.095 103 F CA -3.194 54.690 58.000 -0.193 0.000 1.082 103 F CB 0.521 39.409 39.000 -0.188 0.000 1.289 103 F HN -0.006 nan 8.300 nan 0.000 0.462 104 P HA 0.000 nan 4.420 nan 0.000 0.216 104 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 104 P CB 0.000 31.690 31.700 -0.017 0.000 0.726