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 3cd6_1_J DATA FIRST_RESID 4 DATA SEQUENCE AEFDADVIVD ARDCIMGRVA SQVAEQALDG ETVAVVNAER AVITGREEQI DATA SEQUENCE VEKYEKRVDI GNDNGYFYPK RPDGIFKRTI RGMLPHKKQR GREAFESVRV DATA SEQUENCE YLGNPYDEDG EVLDGTSLDR LSNIKFVTLG EISETLGANK TW 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.621 177.584 0.062 0.000 1.274 4 A CA 0.000 52.054 52.037 0.028 0.000 0.836 4 A CB 0.000 19.020 19.000 0.034 0.000 0.831 5 E N 0.365 120.617 120.200 0.088 0.000 2.413 5 E HA 0.369 4.719 4.350 -0.000 0.000 0.263 5 E C -1.277 175.502 176.600 0.298 0.000 1.015 5 E CA 0.570 57.061 56.400 0.151 0.000 0.916 5 E CB 0.731 30.498 29.700 0.112 0.000 0.947 5 E HN 0.464 nan 8.360 nan 0.000 0.440 6 F N 2.935 122.974 119.950 0.147 0.000 2.671 6 F HA 0.089 4.616 4.527 -0.000 0.000 0.332 6 F C -0.696 175.206 175.800 0.171 0.000 1.189 6 F CA -1.067 57.039 58.000 0.176 0.000 0.988 6 F CB 1.273 40.435 39.000 0.270 0.000 1.258 6 F HN 0.302 nan 8.300 nan 0.000 0.471 7 D N 5.311 125.589 120.400 -0.204 0.000 2.489 7 D HA 0.238 4.878 4.640 -0.000 0.000 0.237 7 D C -0.244 175.805 176.300 -0.419 0.000 1.212 7 D CA 0.260 54.115 54.000 -0.242 0.000 1.058 7 D CB 0.472 41.167 40.800 -0.175 0.000 1.098 7 D HN 0.592 nan 8.370 nan 0.000 0.509 8 A N 3.385 125.990 122.820 -0.358 0.000 2.366 8 A HA 0.167 4.487 4.320 -0.000 0.000 0.272 8 A C 0.828 178.265 177.584 -0.245 0.000 1.135 8 A CA -0.517 51.325 52.037 -0.325 0.000 0.804 8 A CB 0.804 19.674 19.000 -0.217 0.000 1.064 8 A HN 0.382 nan 8.150 nan 0.000 0.499 9 D N 0.873 121.162 120.400 -0.185 0.000 2.144 9 D HA 0.069 4.709 4.640 -0.000 0.000 0.207 9 D C 0.310 176.545 176.300 -0.108 0.000 0.970 9 D CA 1.478 55.400 54.000 -0.130 0.000 0.853 9 D CB -0.001 40.743 40.800 -0.095 0.000 1.007 9 D HN 0.289 nan 8.370 nan 0.000 0.469 10 V N 1.580 121.445 119.914 -0.081 0.000 2.448 10 V HA 0.388 4.508 4.120 -0.000 0.000 0.295 10 V C -0.121 175.947 176.094 -0.043 0.000 1.025 10 V CA -0.691 61.576 62.300 -0.054 0.000 0.859 10 V CB 2.195 34.006 31.823 -0.020 0.000 0.988 10 V HN -0.034 nan 8.190 nan 0.000 0.431 11 I N 4.761 125.297 120.570 -0.057 0.000 2.355 11 I HA 0.470 4.640 4.170 -0.000 0.000 0.288 11 I C -0.583 175.537 176.117 0.005 0.000 0.999 11 I CA -0.719 60.567 61.300 -0.024 0.000 1.163 11 I CB 1.902 39.842 38.000 -0.100 0.000 1.316 11 I HN 0.292 nan 8.210 nan 0.000 0.454 12 V N 4.636 124.566 119.914 0.026 0.000 2.435 12 V HA 0.222 4.342 4.120 -0.000 0.000 0.290 12 V C -0.356 175.737 176.094 -0.001 0.000 1.030 12 V CA -0.530 61.775 62.300 0.008 0.000 0.881 12 V CB 1.928 33.752 31.823 0.002 0.000 0.983 12 V HN 0.641 nan 8.190 nan 0.000 0.445 13 D N 3.579 123.981 120.400 0.003 0.000 2.347 13 D HA 0.504 5.144 4.640 -0.000 0.000 0.235 13 D C 0.739 177.039 176.300 0.000 0.000 1.149 13 D CA -0.012 53.989 54.000 0.002 0.000 0.850 13 D CB 1.771 42.577 40.800 0.010 0.000 1.061 13 D HN 0.605 nan 8.370 nan 0.000 0.487 14 A N 4.759 127.567 122.820 -0.020 0.000 2.208 14 A HA 0.003 4.323 4.320 -0.000 0.000 0.209 14 A C 1.421 179.033 177.584 0.048 0.000 1.161 14 A CA -0.066 51.984 52.037 0.021 0.000 0.782 14 A CB -0.236 18.742 19.000 -0.036 0.000 0.816 14 A HN 0.569 nan 8.150 nan 0.000 0.477 15 R N 1.220 121.734 120.500 0.024 0.000 2.486 15 R HA -0.024 4.316 4.340 -0.000 0.000 0.303 15 R C -0.657 175.654 176.300 0.019 0.000 0.958 15 R CA 0.689 56.805 56.100 0.027 0.000 1.077 15 R CB -0.236 30.078 30.300 0.023 0.000 0.921 15 R HN 0.425 nan 8.270 nan 0.000 0.406 16 D N 1.583 121.991 120.400 0.014 0.000 3.012 16 D HA -0.187 4.453 4.640 -0.000 0.000 0.222 16 D C -0.796 175.473 176.300 -0.052 0.000 1.167 16 D CA 1.053 55.032 54.000 -0.036 0.000 0.854 16 D CB -1.403 39.370 40.800 -0.045 0.000 1.107 16 D HN 0.441 nan 8.370 nan 0.000 0.421 17 C N 0.719 120.019 119.300 0.000 0.000 2.382 17 C HA 0.535 4.995 4.460 -0.000 0.000 0.327 17 C C 1.206 176.215 174.990 0.031 0.000 1.250 17 C CA -0.971 58.056 59.018 0.016 0.000 1.707 17 C CB 0.714 28.487 27.740 0.054 0.000 2.272 17 C HN 0.168 nan 8.230 nan 0.000 0.506 18 I N 4.379 124.950 120.570 0.000 0.000 2.680 18 I HA -0.087 4.083 4.170 -0.000 0.000 0.286 18 I C 1.762 177.883 176.117 0.006 0.000 1.144 18 I CA 0.371 61.666 61.300 -0.008 0.000 1.370 18 I CB 0.151 38.139 38.000 -0.021 0.000 1.420 18 I HN 0.851 nan 8.210 nan 0.000 0.540 19 M N 5.311 124.887 119.600 -0.039 0.000 2.308 19 M HA -0.274 4.206 4.480 -0.000 0.000 0.257 19 M C 2.102 178.259 176.300 -0.238 0.000 1.070 19 M CA 2.787 57.949 55.300 -0.231 0.000 1.080 19 M CB -0.493 31.873 32.600 -0.390 0.000 1.274 19 M HN 0.778 nan 8.290 nan 0.000 0.434 20 G N -0.345 108.367 108.800 -0.148 0.000 2.442 20 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.219 20 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.219 20 G C 1.507 176.392 174.900 -0.024 0.000 1.141 20 G CA 1.021 46.069 45.100 -0.086 0.000 0.763 20 G HN 0.550 nan 8.290 nan 0.000 0.554 21 R N -0.420 120.079 120.500 -0.002 0.000 2.090 21 R HA 0.047 4.387 4.340 -0.000 0.000 0.228 21 R C 2.657 178.993 176.300 0.060 0.000 1.110 21 R CA 0.923 57.038 56.100 0.025 0.000 0.973 21 R CB -0.321 29.991 30.300 0.019 0.000 0.869 21 R HN 0.318 nan 8.270 nan 0.000 0.440 22 V N 0.968 120.944 119.914 0.102 0.000 2.358 22 V HA -0.193 3.927 4.120 -0.000 0.000 0.246 22 V C 2.450 178.670 176.094 0.209 0.000 1.047 22 V CA 1.903 64.312 62.300 0.181 0.000 1.035 22 V CB -0.713 31.315 31.823 0.342 0.000 0.658 22 V HN 0.363 nan 8.190 nan 0.000 0.452 23 A N -0.467 122.472 122.820 0.199 0.000 1.908 23 A HA -0.263 4.057 4.320 -0.000 0.000 0.218 23 A C 2.558 180.214 177.584 0.120 0.000 1.181 23 A CA 2.344 54.492 52.037 0.185 0.000 0.627 23 A CB -0.857 18.163 19.000 0.032 0.000 0.818 23 A HN 0.471 nan 8.150 nan 0.000 0.445 24 S N -1.081 114.664 115.700 0.075 0.000 2.399 24 S HA -0.197 4.273 4.470 -0.000 0.000 0.231 24 S C 2.134 176.773 174.600 0.065 0.000 1.022 24 S CA 1.682 59.917 58.200 0.058 0.000 0.983 24 S CB -0.302 62.920 63.200 0.038 0.000 0.803 24 S HN 0.693 nan 8.310 nan 0.000 0.480 25 Q N -0.261 119.583 119.800 0.073 0.000 2.163 25 Q HA 0.041 4.381 4.340 -0.000 0.000 0.198 25 Q C 2.234 178.280 176.000 0.075 0.000 0.954 25 Q CA 1.135 56.977 55.803 0.065 0.000 0.851 25 Q CB -0.066 28.708 28.738 0.060 0.000 0.928 25 Q HN 0.415 nan 8.270 nan 0.000 0.459 26 V N 0.970 120.945 119.914 0.102 0.000 2.407 26 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 26 V C 2.214 178.373 176.094 0.108 0.000 1.055 26 V CA 1.882 64.247 62.300 0.108 0.000 1.049 26 V CB -0.768 31.142 31.823 0.145 0.000 0.662 26 V HN 0.367 nan 8.190 nan 0.000 0.455 27 A N 0.098 122.986 122.820 0.114 0.000 1.898 27 A HA -0.229 4.091 4.320 -0.000 0.000 0.216 27 A C 2.192 179.828 177.584 0.086 0.000 1.181 27 A CA 1.901 54.005 52.037 0.112 0.000 0.620 27 A CB -0.478 18.585 19.000 0.104 0.000 0.819 27 A HN 0.569 nan 8.150 nan 0.000 0.442 28 E N 0.182 120.423 120.200 0.069 0.000 2.110 28 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 28 E C 2.061 178.690 176.600 0.049 0.000 0.988 28 E CA 1.877 58.309 56.400 0.053 0.000 0.804 28 E CB -0.331 29.395 29.700 0.044 0.000 0.745 28 E HN 0.708 nan 8.360 nan 0.000 0.458 29 Q N -0.665 119.167 119.800 0.052 0.000 2.123 29 Q HA 0.011 4.351 4.340 -0.000 0.000 0.199 29 Q C 2.157 178.185 176.000 0.047 0.000 0.966 29 Q CA 1.094 56.923 55.803 0.043 0.000 0.845 29 Q CB -0.101 28.662 28.738 0.040 0.000 0.907 29 Q HN 0.416 nan 8.270 nan 0.000 0.439 30 A N 0.689 123.549 122.820 0.067 0.000 1.969 30 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 30 A C 1.941 179.567 177.584 0.070 0.000 1.169 30 A CA 0.940 53.023 52.037 0.077 0.000 0.635 30 A CB -0.436 18.631 19.000 0.112 0.000 0.810 30 A HN 0.280 nan 8.150 nan 0.000 0.445 31 L N -0.741 120.522 121.223 0.066 0.000 2.395 31 L HA -0.050 4.290 4.340 -0.000 0.000 0.218 31 L C 0.898 177.792 176.870 0.040 0.000 1.130 31 L CA 0.634 55.508 54.840 0.056 0.000 0.826 31 L CB -0.144 41.946 42.059 0.053 0.000 0.941 31 L HN 0.197 nan 8.230 nan 0.000 0.451 32 D N -0.070 120.351 120.400 0.035 0.000 2.328 32 D HA 0.131 4.771 4.640 -0.000 0.000 0.221 32 D C 1.493 177.803 176.300 0.018 0.000 1.072 32 D CA 0.806 54.820 54.000 0.023 0.000 0.850 32 D CB 0.593 41.404 40.800 0.020 0.000 0.922 32 D HN 0.281 nan 8.370 nan 0.000 0.516 33 G N 0.678 109.492 108.800 0.023 0.000 2.141 33 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.242 33 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.242 33 G C 0.155 175.057 174.900 0.004 0.000 0.982 33 G CA -0.312 44.797 45.100 0.015 0.000 0.662 33 G HN 0.196 nan 8.290 nan 0.000 0.527 34 E N 0.708 120.913 120.200 0.008 0.000 2.343 34 E HA 0.433 4.783 4.350 -0.000 0.000 0.269 34 E C 0.013 176.608 176.600 -0.008 0.000 1.047 34 E CA 0.107 56.502 56.400 -0.007 0.000 0.874 34 E CB 0.880 30.581 29.700 0.001 0.000 1.033 34 E HN 0.147 nan 8.360 nan 0.000 0.409 35 T N 1.851 116.373 114.554 -0.053 0.000 3.016 35 T HA 0.292 4.642 4.350 -0.000 0.000 0.335 35 T C 0.240 174.915 174.700 -0.040 0.000 1.176 35 T CA -0.492 61.553 62.100 -0.092 0.000 0.987 35 T CB 0.106 68.812 68.868 -0.269 0.000 1.073 35 T HN 0.087 nan 8.240 nan 0.000 0.547 36 V N 1.944 121.900 119.914 0.070 0.000 2.785 36 V HA 0.784 4.904 4.120 -0.000 0.000 0.300 36 V C 0.401 176.640 176.094 0.241 0.000 1.062 36 V CA -0.928 61.437 62.300 0.107 0.000 1.029 36 V CB 1.253 33.129 31.823 0.087 0.000 1.024 36 V HN 0.900 nan 8.190 nan 0.000 0.477 37 A N 3.450 126.402 122.820 0.221 0.000 2.569 37 A HA 0.665 4.985 4.320 -0.000 0.000 0.282 37 A C -0.890 176.812 177.584 0.197 0.000 1.165 37 A CA -0.428 51.818 52.037 0.347 0.000 0.747 37 A CB 1.076 20.460 19.000 0.642 0.000 1.215 37 A HN 0.605 nan 8.150 nan 0.000 0.431 38 V N 2.704 122.636 119.914 0.031 0.000 2.488 38 V HA 0.361 4.481 4.120 -0.000 0.000 0.277 38 V C 0.300 176.359 176.094 -0.058 0.000 1.046 38 V CA -0.157 62.055 62.300 -0.147 0.000 0.986 38 V CB 1.121 32.632 31.823 -0.521 0.000 0.989 38 V HN 0.615 nan 8.190 nan 0.000 0.475 39 V N 4.831 124.725 119.914 -0.033 0.000 2.815 39 V HA 0.532 4.652 4.120 -0.000 0.000 0.314 39 V C 0.387 176.453 176.094 -0.048 0.000 1.064 39 V CA -0.759 61.556 62.300 0.025 0.000 0.952 39 V CB 1.962 33.840 31.823 0.092 0.000 1.020 39 V HN 1.036 nan 8.190 nan 0.000 0.439 40 N N 2.216 120.897 118.700 -0.032 0.000 2.758 40 N HA -0.202 4.538 4.740 -0.000 0.000 0.248 40 N C 1.030 176.495 175.510 -0.075 0.000 1.076 40 N CA 0.903 53.929 53.050 -0.040 0.000 0.696 40 N CB -0.834 37.647 38.487 -0.010 0.000 0.979 40 N HN 0.909 nan 8.380 nan 0.000 0.550 41 A N 0.575 123.318 122.820 -0.129 0.000 2.070 41 A HA -0.195 4.125 4.320 -0.000 0.000 0.220 41 A C 2.062 179.588 177.584 -0.096 0.000 1.159 41 A CA 1.617 53.588 52.037 -0.110 0.000 0.656 41 A CB -0.098 18.807 19.000 -0.159 0.000 0.800 41 A HN 0.580 nan 8.150 nan 0.000 0.453 42 E N 0.525 120.583 120.200 -0.236 0.000 2.204 42 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 42 E C 1.482 178.002 176.600 -0.134 0.000 0.989 42 E CA 1.032 57.207 56.400 -0.375 0.000 0.824 42 E CB -0.370 28.885 29.700 -0.742 0.000 0.756 42 E HN 0.640 nan 8.360 nan 0.000 0.477 43 R N 0.721 121.192 120.500 -0.048 0.000 2.334 43 R HA 0.319 4.659 4.340 -0.000 0.000 0.220 43 R C 0.504 176.837 176.300 0.055 0.000 0.917 43 R CA 0.253 56.369 56.100 0.027 0.000 1.073 43 R CB 0.523 30.845 30.300 0.037 0.000 1.056 43 R HN 0.114 nan 8.270 nan 0.000 0.506 44 A N 0.902 123.764 122.820 0.070 0.000 2.386 44 A HA 0.364 4.684 4.320 -0.000 0.000 0.248 44 A C 0.041 177.683 177.584 0.096 0.000 1.082 44 A CA -0.137 51.981 52.037 0.135 0.000 0.789 44 A CB 0.768 19.958 19.000 0.318 0.000 1.025 44 A HN 0.023 nan 8.150 nan 0.000 0.490 45 V N 2.124 122.083 119.914 0.075 0.000 2.815 45 V HA 0.597 4.717 4.120 -0.000 0.000 0.314 45 V C -0.310 175.804 176.094 0.035 0.000 1.064 45 V CA -0.488 61.853 62.300 0.067 0.000 0.952 45 V CB 1.811 33.625 31.823 -0.015 0.000 1.020 45 V HN 0.807 nan 8.190 nan 0.000 0.439 46 I N 3.449 124.065 120.570 0.076 0.000 2.529 46 I HA 0.436 4.606 4.170 -0.000 0.000 0.284 46 I C 0.303 176.490 176.117 0.117 0.000 1.088 46 I CA -0.229 61.102 61.300 0.052 0.000 1.062 46 I CB 1.941 39.944 38.000 0.006 0.000 1.218 46 I HN 0.827 nan 8.210 nan 0.000 0.442 47 T N 3.361 117.972 114.554 0.095 0.000 2.903 47 T HA 0.681 5.031 4.350 -0.000 0.000 0.314 47 T C 0.459 175.224 174.700 0.108 0.000 1.078 47 T CA 0.588 62.764 62.100 0.126 0.000 1.114 47 T CB 1.212 70.121 68.868 0.069 0.000 0.987 47 T HN 1.548 nan 8.240 nan 0.000 0.548 48 G N 1.043 109.913 108.800 0.117 0.000 2.353 48 G HA2 0.011 3.971 3.960 -0.000 0.000 0.615 48 G HA3 0.011 3.971 3.960 -0.000 0.000 0.615 48 G C -0.762 174.174 174.900 0.060 0.000 1.280 48 G CA -0.787 44.360 45.100 0.077 0.000 1.000 48 G HN 0.915 nan 8.290 nan 0.000 0.516 49 R N 0.647 121.171 120.500 0.039 0.000 2.343 49 R HA 0.255 4.595 4.340 -0.000 0.000 0.326 49 R C 1.607 177.917 176.300 0.018 0.000 1.055 49 R CA 0.660 56.773 56.100 0.020 0.000 0.961 49 R CB 0.245 30.555 30.300 0.017 0.000 0.978 49 R HN 0.773 nan 8.270 nan 0.000 0.443 50 E N 3.131 123.330 120.200 -0.001 0.000 2.108 50 E HA -0.323 4.027 4.350 -0.000 0.000 0.203 50 E C 0.637 177.242 176.600 0.009 0.000 1.022 50 E CA 2.165 58.561 56.400 -0.006 0.000 0.823 50 E CB 0.238 29.917 29.700 -0.035 0.000 0.744 50 E HN 0.690 nan 8.360 nan 0.000 0.456 51 E N 0.007 120.211 120.200 0.006 0.000 2.085 51 E HA -0.259 4.091 4.350 -0.000 0.000 0.194 51 E C 2.038 178.650 176.600 0.020 0.000 0.994 51 E CA 1.959 58.365 56.400 0.010 0.000 0.801 51 E CB -0.155 29.547 29.700 0.003 0.000 0.743 51 E HN 0.504 nan 8.360 nan 0.000 0.453 52 Q N 0.038 119.852 119.800 0.023 0.000 2.212 52 Q HA 0.025 4.365 4.340 -0.000 0.000 0.199 52 Q C 1.889 177.922 176.000 0.053 0.000 0.950 52 Q CA 1.073 56.892 55.803 0.027 0.000 0.863 52 Q CB -0.334 28.415 28.738 0.017 0.000 0.944 52 Q HN 0.292 nan 8.270 nan 0.000 0.465 53 I N 0.275 120.891 120.570 0.077 0.000 2.202 53 I HA -0.210 3.960 4.170 -0.000 0.000 0.242 53 I C 1.987 178.240 176.117 0.225 0.000 1.091 53 I CA 0.872 62.264 61.300 0.153 0.000 1.368 53 I CB -0.188 37.878 38.000 0.109 0.000 1.058 53 I HN 0.119 nan 8.210 nan 0.000 0.410 54 V N 0.644 120.630 119.914 0.120 0.000 2.407 54 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 54 V C 2.353 178.512 176.094 0.110 0.000 1.055 54 V CA 1.751 64.119 62.300 0.113 0.000 1.049 54 V CB -0.612 31.242 31.823 0.051 0.000 0.662 54 V HN 0.420 nan 8.190 nan 0.000 0.455 55 E N -0.105 120.133 120.200 0.064 0.000 2.085 55 E HA -0.281 4.069 4.350 -0.000 0.000 0.194 55 E C 2.325 178.922 176.600 -0.006 0.000 0.994 55 E CA 1.433 57.846 56.400 0.022 0.000 0.801 55 E CB -0.136 29.566 29.700 0.004 0.000 0.743 55 E HN 0.500 nan 8.360 nan 0.000 0.453 56 K N 0.041 120.438 120.400 -0.005 0.000 2.057 56 K HA -0.163 4.157 4.320 -0.000 0.000 0.206 56 K C 1.824 178.284 176.600 -0.234 0.000 1.050 56 K CA 1.242 57.453 56.287 -0.127 0.000 0.935 56 K CB -0.047 32.364 32.500 -0.148 0.000 0.715 56 K HN 0.130 nan 8.250 nan 0.000 0.439 57 Y N 0.981 121.218 120.300 -0.106 0.000 2.395 57 Y HA -0.034 4.516 4.550 -0.000 0.000 0.293 57 Y C 1.999 177.839 175.900 -0.100 0.000 1.123 57 Y CA 0.969 58.995 58.100 -0.124 0.000 1.227 57 Y CB 0.192 38.647 38.460 -0.008 0.000 1.012 57 Y HN 0.181 nan 8.280 nan 0.000 0.552 58 E N -0.234 120.007 120.200 0.069 0.000 2.216 58 E HA -0.171 4.179 4.350 -0.000 0.000 0.192 58 E C 1.899 178.479 176.600 -0.034 0.000 0.988 58 E CA 0.642 57.063 56.400 0.036 0.000 0.834 58 E CB 0.070 29.793 29.700 0.038 0.000 0.772 58 E HN 0.108 nan 8.360 nan 0.000 0.479 59 K N 1.394 121.738 120.400 -0.093 0.000 2.097 59 K HA -0.065 4.255 4.320 -0.000 0.000 0.205 59 K C 1.808 178.283 176.600 -0.209 0.000 1.050 59 K CA 1.110 57.315 56.287 -0.137 0.000 0.938 59 K CB 0.054 32.463 32.500 -0.152 0.000 0.718 59 K HN -0.067 nan 8.250 nan 0.000 0.442 60 R N -0.516 119.803 120.500 -0.302 0.000 2.148 60 R HA -0.006 4.334 4.340 -0.000 0.000 0.227 60 R C 1.949 178.144 176.300 -0.176 0.000 1.103 60 R CA 1.037 56.880 56.100 -0.428 0.000 0.983 60 R CB -0.072 29.705 30.300 -0.873 0.000 0.874 60 R HN 0.014 nan 8.270 nan 0.000 0.451 61 V N 0.928 120.813 119.914 -0.047 0.000 2.649 61 V HA -0.134 3.986 4.120 -0.000 0.000 0.248 61 V C 1.297 177.420 176.094 0.048 0.000 1.054 61 V CA 1.539 63.894 62.300 0.093 0.000 1.073 61 V CB -0.146 31.753 31.823 0.128 0.000 0.699 61 V HN 0.218 nan 8.190 nan 0.000 0.463 62 D N -0.179 120.212 120.400 -0.017 0.000 2.249 62 D HA 0.116 4.756 4.640 -0.000 0.000 0.205 62 D C 0.885 177.155 176.300 -0.049 0.000 0.962 62 D CA 0.411 54.398 54.000 -0.022 0.000 0.860 62 D CB 0.252 41.032 40.800 -0.034 0.000 0.955 62 D HN 0.328 nan 8.370 nan 0.000 0.505 63 I N 0.666 121.163 120.570 -0.123 0.000 2.588 63 I HA 0.314 4.484 4.170 -0.000 0.000 0.283 63 I C 1.075 177.136 176.117 -0.092 0.000 1.119 63 I CA 0.497 61.680 61.300 -0.196 0.000 1.419 63 I CB 0.961 38.696 38.000 -0.442 0.000 1.394 63 I HN 0.005 nan 8.210 nan 0.000 0.562 64 G N 4.349 113.128 108.800 -0.036 0.000 2.352 64 G HA2 0.301 4.261 3.960 -0.000 0.000 0.302 64 G HA3 0.301 4.261 3.960 -0.000 0.000 0.302 64 G C -1.819 173.116 174.900 0.059 0.000 1.370 64 G CA -0.607 44.541 45.100 0.081 0.000 0.918 64 G HN 0.780 nan 8.290 nan 0.000 0.610 65 N N -1.919 116.831 118.700 0.084 0.000 3.547 65 N HA 0.311 5.051 4.740 -0.000 0.000 0.347 65 N C 0.072 175.622 175.510 0.067 0.000 1.533 65 N CA -0.082 53.004 53.050 0.060 0.000 0.848 65 N CB -0.047 38.469 38.487 0.048 0.000 2.112 65 N HN 0.278 nan 8.380 nan 0.000 0.527 66 D N -0.524 119.906 120.400 0.051 0.000 2.178 66 D HA -0.124 4.516 4.640 -0.000 0.000 0.201 66 D C 0.972 177.303 176.300 0.052 0.000 0.980 66 D CA 0.912 54.940 54.000 0.046 0.000 0.842 66 D CB -0.163 40.658 40.800 0.034 0.000 0.948 66 D HN 0.522 nan 8.370 nan 0.000 0.472 67 N N 0.472 119.208 118.700 0.059 0.000 2.216 67 N HA -0.079 4.661 4.740 -0.000 0.000 0.183 67 N C 0.697 176.255 175.510 0.081 0.000 1.017 67 N CA 1.417 54.504 53.050 0.062 0.000 0.861 67 N CB 0.613 39.138 38.487 0.064 0.000 0.986 67 N HN 0.181 nan 8.380 nan 0.000 0.428 68 G N -0.122 108.744 108.800 0.110 0.000 2.788 68 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.686 68 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.686 68 G C -1.469 173.555 174.900 0.207 0.000 1.147 68 G CA -0.258 44.931 45.100 0.149 0.000 0.755 68 G HN 0.408 nan 8.290 nan 0.000 0.634 69 Y N 2.315 122.684 120.300 0.116 0.000 2.563 69 Y HA 0.509 5.059 4.550 -0.000 0.000 0.351 69 Y C 0.178 176.178 175.900 0.166 0.000 1.087 69 Y CA -1.310 56.861 58.100 0.118 0.000 1.272 69 Y CB 0.436 38.937 38.460 0.068 0.000 1.095 69 Y HN 1.022 nan 8.280 nan 0.000 0.620 70 F N 6.010 125.982 119.950 0.038 0.000 2.487 70 F HA 0.254 4.781 4.527 -0.000 0.000 0.364 70 F C -1.545 174.300 175.800 0.074 0.000 1.126 70 F CA -0.197 57.839 58.000 0.059 0.000 1.135 70 F CB -0.129 38.868 39.000 -0.005 0.000 1.127 70 F HN 0.408 nan 8.300 nan 0.000 0.559 71 Y N 9.001 129.091 120.300 -0.350 0.000 2.335 71 Y HA 0.493 5.043 4.550 -0.000 0.000 0.338 71 Y C -2.207 173.404 175.900 -0.483 0.000 0.977 71 Y CA -2.964 54.892 58.100 -0.406 0.000 1.114 71 Y CB 0.951 39.411 38.460 0.001 0.000 1.182 71 Y HN 0.521 nan 8.280 nan 0.000 0.463 72 P HA 0.155 nan 4.420 nan 0.000 0.271 72 P C -0.790 176.355 177.300 -0.259 0.000 1.216 72 P CA -0.103 62.623 63.100 -0.624 0.000 0.776 72 P CB 1.727 33.076 31.700 -0.586 0.000 0.881 73 K N 1.275 121.654 120.400 -0.035 0.000 2.313 73 K HA 0.122 4.442 4.320 -0.000 0.000 0.197 73 K C 0.999 177.639 176.600 0.067 0.000 1.061 73 K CA 0.039 56.370 56.287 0.075 0.000 0.980 73 K CB 0.288 32.860 32.500 0.119 0.000 0.888 73 K HN 0.372 nan 8.250 nan 0.000 0.502 74 R N 2.201 122.729 120.500 0.047 0.000 2.539 74 R HA 0.056 4.396 4.340 -0.000 0.000 0.275 74 R C -1.870 174.375 176.300 -0.091 0.000 1.077 74 R CA -1.264 54.851 56.100 0.025 0.000 1.097 74 R CB 0.226 30.564 30.300 0.062 0.000 1.018 74 R HN -0.014 nan 8.270 nan 0.000 0.483 75 P HA -0.144 nan 4.420 nan 0.000 0.226 75 P C 0.484 177.714 177.300 -0.117 0.000 1.153 75 P CA 0.937 63.914 63.100 -0.204 0.000 0.777 75 P CB 0.314 31.784 31.700 -0.382 0.000 0.794 76 D N 0.848 121.158 120.400 -0.149 0.000 2.078 76 D HA -0.111 4.529 4.640 -0.000 0.000 0.193 76 D C 2.311 178.572 176.300 -0.064 0.000 0.990 76 D CA 1.939 55.870 54.000 -0.116 0.000 0.827 76 D CB -0.930 39.813 40.800 -0.096 0.000 0.975 76 D HN 0.113 nan 8.370 nan 0.000 0.451 77 G N 0.056 108.823 108.800 -0.056 0.000 2.464 77 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.217 77 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.217 77 G C 1.942 176.787 174.900 -0.092 0.000 1.138 77 G CA 0.168 45.235 45.100 -0.056 0.000 0.793 77 G HN 0.318 nan 8.290 nan 0.000 0.539 78 I N -0.478 120.038 120.570 -0.091 0.000 2.286 78 I HA -0.108 4.062 4.170 -0.000 0.000 0.248 78 I C 2.354 178.489 176.117 0.030 0.000 1.115 78 I CA 0.921 62.182 61.300 -0.065 0.000 1.392 78 I CB -0.208 37.789 38.000 -0.006 0.000 1.065 78 I HN 0.163 nan 8.210 nan 0.000 0.418 79 F N 1.464 121.380 119.950 -0.055 0.000 2.206 79 F HA -0.220 4.307 4.527 -0.000 0.000 0.298 79 F C 2.536 178.337 175.800 0.000 0.000 1.090 79 F CA 1.297 59.282 58.000 -0.024 0.000 1.323 79 F CB 0.088 39.057 39.000 -0.052 0.000 1.028 79 F HN -0.161 nan 8.300 nan 0.000 0.492 80 K N 0.638 121.179 120.400 0.235 0.000 2.057 80 K HA -0.208 4.112 4.320 -0.000 0.000 0.207 80 K C 2.085 178.831 176.600 0.242 0.000 1.049 80 K CA 1.277 57.689 56.287 0.209 0.000 0.931 80 K CB -0.256 32.295 32.500 0.085 0.000 0.714 80 K HN -0.030 nan 8.250 nan 0.000 0.440 81 R N -0.163 120.386 120.500 0.081 0.000 2.092 81 R HA -0.001 4.339 4.340 -0.000 0.000 0.231 81 R C 1.743 178.038 176.300 -0.007 0.000 1.119 81 R CA 2.117 58.202 56.100 -0.025 0.000 0.970 81 R CB -0.885 29.320 30.300 -0.158 0.000 0.864 81 R HN 0.246 nan 8.270 nan 0.000 0.440 82 T N 0.578 115.148 114.554 0.026 0.000 2.788 82 T HA -0.044 4.306 4.350 -0.000 0.000 0.268 82 T C 1.761 176.474 174.700 0.020 0.000 1.044 82 T CA 1.579 63.674 62.100 -0.007 0.000 1.139 82 T CB -0.142 68.649 68.868 -0.129 0.000 0.867 82 T HN 0.171 nan 8.240 nan 0.000 0.454 83 I N 0.404 121.042 120.570 0.113 0.000 2.286 83 I HA -0.068 4.102 4.170 -0.000 0.000 0.245 83 I C 2.814 178.986 176.117 0.091 0.000 1.104 83 I CA 0.944 62.347 61.300 0.171 0.000 1.397 83 I CB -0.305 37.878 38.000 0.306 0.000 1.072 83 I HN 0.076 nan 8.210 nan 0.000 0.417 84 R N 1.062 121.546 120.500 -0.027 0.000 2.127 84 R HA -0.145 4.195 4.340 -0.000 0.000 0.238 84 R C 2.197 178.326 176.300 -0.285 0.000 1.134 84 R CA 1.513 57.338 56.100 -0.458 0.000 0.975 84 R CB -0.419 29.369 30.300 -0.852 0.000 0.865 84 R HN 0.431 nan 8.270 nan 0.000 0.447 85 G N -0.385 108.329 108.800 -0.142 0.000 2.598 85 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.215 85 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.215 85 G C 1.069 175.965 174.900 -0.007 0.000 1.131 85 G CA 0.165 45.230 45.100 -0.059 0.000 0.785 85 G HN 0.265 nan 8.290 nan 0.000 0.539 86 M N 0.032 119.635 119.600 0.004 0.000 2.404 86 M HA 0.436 4.916 4.480 -0.000 0.000 0.271 86 M C -0.440 175.886 176.300 0.045 0.000 1.128 86 M CA 0.213 55.530 55.300 0.030 0.000 0.982 86 M CB 0.707 33.331 32.600 0.041 0.000 1.445 86 M HN -0.070 nan 8.290 nan 0.000 0.495 87 L N 1.005 122.253 121.223 0.042 0.000 2.401 87 L HA 0.486 4.826 4.340 -0.000 0.000 0.266 87 L C -2.082 174.838 176.870 0.082 0.000 0.991 87 L CA -1.745 53.133 54.840 0.063 0.000 0.818 87 L CB 2.454 44.556 42.059 0.072 0.000 1.321 87 L HN -0.149 nan 8.230 nan 0.000 0.413 88 P HA 0.049 nan 4.420 nan 0.000 0.220 88 P C 0.532 177.808 177.300 -0.041 0.000 1.806 88 P CA -0.158 62.937 63.100 -0.008 0.000 0.976 88 P CB -0.373 31.321 31.700 -0.010 0.000 1.952 89 H N 0.949 119.965 119.070 -0.091 0.000 2.518 89 H HA -0.088 4.468 4.556 -0.000 0.000 0.294 89 H C 0.579 175.871 175.328 -0.059 0.000 1.083 89 H CA 1.067 57.046 56.048 -0.115 0.000 1.264 89 H CB -0.276 29.294 29.762 -0.320 0.000 1.370 89 H HN 0.252 nan 8.280 nan 0.000 0.560 90 K N 0.537 120.684 120.400 -0.421 0.000 2.379 90 K HA 0.120 4.440 4.320 -0.000 0.000 0.194 90 K C 0.592 177.126 176.600 -0.110 0.000 1.031 90 K CA -0.014 56.119 56.287 -0.256 0.000 1.037 90 K CB 0.630 32.938 32.500 -0.321 0.000 0.824 90 K HN 0.220 nan 8.250 nan 0.000 0.516 91 K N 0.961 121.311 120.400 -0.084 0.000 2.098 91 K HA 0.057 4.377 4.320 -0.000 0.000 0.257 91 K C 0.931 177.532 176.600 0.001 0.000 0.999 91 K CA -0.231 56.035 56.287 -0.035 0.000 0.924 91 K CB 1.134 33.617 32.500 -0.029 0.000 1.028 91 K HN -0.045 nan 8.250 nan 0.000 0.466 92 Q N 2.217 122.023 119.800 0.010 0.000 2.030 92 Q HA -0.255 4.085 4.340 -0.000 0.000 0.204 92 Q C 2.026 178.051 176.000 0.040 0.000 0.986 92 Q CA 1.793 57.612 55.803 0.026 0.000 0.843 92 Q CB 0.056 28.806 28.738 0.019 0.000 0.904 92 Q HN 0.509 nan 8.270 nan 0.000 0.420 93 R N -0.724 119.796 120.500 0.034 0.000 2.081 93 R HA -0.126 4.214 4.340 -0.000 0.000 0.235 93 R C 2.236 178.574 176.300 0.064 0.000 1.131 93 R CA 1.556 57.682 56.100 0.043 0.000 0.960 93 R CB -0.549 29.770 30.300 0.032 0.000 0.856 93 R HN 0.426 nan 8.270 nan 0.000 0.436 94 G N 0.108 108.946 108.800 0.062 0.000 2.421 94 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.217 94 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.217 94 G C 1.503 176.494 174.900 0.151 0.000 1.143 94 G CA 0.259 45.413 45.100 0.091 0.000 0.784 94 G HN 0.276 nan 8.290 nan 0.000 0.541 95 R N 0.402 120.985 120.500 0.137 0.000 2.073 95 R HA 0.015 4.355 4.340 -0.000 0.000 0.229 95 R C 2.360 178.780 176.300 0.200 0.000 1.120 95 R CA 1.242 57.460 56.100 0.198 0.000 0.967 95 R CB -0.177 30.207 30.300 0.140 0.000 0.862 95 R HN 0.415 nan 8.270 nan 0.000 0.436 96 E N -0.044 120.236 120.200 0.134 0.000 2.110 96 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 96 E C 1.880 178.553 176.600 0.122 0.000 0.988 96 E CA 1.151 57.616 56.400 0.108 0.000 0.804 96 E CB -0.048 29.697 29.700 0.075 0.000 0.745 96 E HN 0.413 nan 8.360 nan 0.000 0.458 97 A N 0.843 123.748 122.820 0.141 0.000 1.898 97 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 97 A C 1.945 179.650 177.584 0.201 0.000 1.181 97 A CA 0.967 53.093 52.037 0.147 0.000 0.620 97 A CB -0.583 18.501 19.000 0.140 0.000 0.819 97 A HN 0.313 nan 8.150 nan 0.000 0.442 98 F N 1.006 121.000 119.950 0.072 0.000 2.146 98 F HA -0.046 4.481 4.527 -0.000 0.000 0.298 98 F C 2.003 177.840 175.800 0.062 0.000 1.096 98 F CA 1.801 59.839 58.000 0.064 0.000 1.275 98 F CB -0.251 38.788 39.000 0.064 0.000 1.008 98 F HN 0.342 nan 8.300 nan 0.000 0.480 99 E N -0.674 119.528 120.200 0.003 0.000 2.478 99 E HA -0.079 4.271 4.350 -0.000 0.000 0.198 99 E C 1.412 178.025 176.600 0.023 0.000 1.046 99 E CA 0.835 57.187 56.400 -0.081 0.000 0.870 99 E CB -0.204 29.514 29.700 0.030 0.000 0.818 99 E HN 0.388 nan 8.360 nan 0.000 0.527 100 S N -0.294 115.462 115.700 0.093 0.000 2.574 100 S HA 0.239 4.709 4.470 -0.000 0.000 0.242 100 S C 0.108 174.881 174.600 0.288 0.000 0.982 100 S CA -0.572 57.761 58.200 0.222 0.000 0.977 100 S CB 0.511 63.778 63.200 0.113 0.000 0.814 100 S HN -0.116 nan 8.310 nan 0.000 0.464 101 V N 1.685 121.676 119.914 0.128 0.000 2.577 101 V HA 0.587 4.707 4.120 -0.000 0.000 0.303 101 V C -0.502 175.482 176.094 -0.184 0.000 1.042 101 V CA -0.677 61.661 62.300 0.063 0.000 0.872 101 V CB 1.920 33.751 31.823 0.013 0.000 0.998 101 V HN 0.385 nan 8.190 nan 0.000 0.423 102 R N 2.910 123.286 120.500 -0.208 0.000 2.574 102 R HA 0.741 5.081 4.340 -0.000 0.000 0.288 102 R C -1.534 174.427 176.300 -0.564 0.000 1.004 102 R CA -0.668 55.087 56.100 -0.575 0.000 0.895 102 R CB 2.673 32.347 30.300 -1.044 0.000 1.191 102 R HN 0.499 nan 8.270 nan 0.000 0.444 103 V N 3.490 123.036 119.914 -0.613 0.000 2.532 103 V HA 0.484 4.604 4.120 -0.000 0.000 0.295 103 V C -0.813 174.870 176.094 -0.685 0.000 1.041 103 V CA -0.531 61.468 62.300 -0.502 0.000 0.926 103 V CB 1.157 32.788 31.823 -0.320 0.000 0.992 103 V HN 0.595 nan 8.190 nan 0.000 0.457 104 Y N 2.631 122.821 120.300 -0.184 0.000 2.570 104 Y HA 0.615 5.165 4.550 -0.000 0.000 0.345 104 Y C -0.172 175.636 175.900 -0.152 0.000 1.014 104 Y CA -0.989 57.016 58.100 -0.158 0.000 1.063 104 Y CB 1.823 40.190 38.460 -0.155 0.000 1.272 104 Y HN 0.367 nan 8.280 nan 0.000 0.477 105 L N 2.625 123.887 121.223 0.066 0.000 2.261 105 L HA 0.576 4.916 4.340 -0.000 0.000 0.289 105 L C 0.694 177.584 176.870 0.033 0.000 1.059 105 L CA 0.143 54.978 54.840 -0.008 0.000 0.816 105 L CB 0.316 42.394 42.059 0.031 0.000 1.191 105 L HN 1.006 nan 8.230 nan 0.000 0.431 106 G N 3.974 112.780 108.800 0.009 0.000 2.542 106 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.235 106 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.235 106 G C -0.487 174.409 174.900 -0.007 0.000 1.286 106 G CA -0.184 44.926 45.100 0.016 0.000 0.904 106 G HN 0.710 nan 8.290 nan 0.000 0.577 107 N N 1.205 119.885 118.700 -0.033 0.000 2.576 107 N HA 0.589 5.329 4.740 -0.000 0.000 0.269 107 N C -1.003 174.415 175.510 -0.154 0.000 1.058 107 N CA -1.060 51.950 53.050 -0.067 0.000 0.860 107 N CB 1.848 40.336 38.487 0.001 0.000 1.249 107 N HN 0.418 nan 8.380 nan 0.000 0.525 108 P HA -0.021 nan 4.420 nan 0.000 0.236 108 P C -0.375 176.686 177.300 -0.397 0.000 1.177 108 P CA 0.564 63.396 63.100 -0.448 0.000 0.773 108 P CB 0.325 31.578 31.700 -0.745 0.000 0.878 109 Y N 0.316 120.520 120.300 -0.161 0.000 2.344 109 Y HA 0.129 4.679 4.550 -0.000 0.000 0.330 109 Y C 1.958 177.817 175.900 -0.068 0.000 1.330 109 Y CA -0.657 57.379 58.100 -0.107 0.000 1.479 109 Y CB 0.513 38.914 38.460 -0.098 0.000 1.428 109 Y HN -0.256 nan 8.280 nan 0.000 0.544 110 D N -0.423 120.071 120.400 0.157 0.000 2.277 110 D HA 0.004 4.644 4.640 -0.000 0.000 0.209 110 D C -0.167 176.161 176.300 0.047 0.000 0.970 110 D CA 0.654 54.694 54.000 0.066 0.000 0.874 110 D CB 0.218 41.044 40.800 0.043 0.000 0.982 110 D HN 0.606 nan 8.370 nan 0.000 0.504 111 E N 1.327 121.552 120.200 0.042 0.000 2.371 111 E HA 0.115 4.465 4.350 -0.000 0.000 0.257 111 E C -0.274 176.339 176.600 0.022 0.000 1.134 111 E CA -0.267 56.135 56.400 0.004 0.000 0.919 111 E CB 1.061 30.729 29.700 -0.053 0.000 1.025 111 E HN -0.031 nan 8.360 nan 0.000 0.438 112 D N 0.350 120.753 120.400 0.006 0.000 2.225 112 D HA 0.227 4.867 4.640 -0.000 0.000 0.249 112 D C -0.103 176.200 176.300 0.005 0.000 1.052 112 D CA -0.134 53.873 54.000 0.012 0.000 0.909 112 D CB 1.553 42.357 40.800 0.006 0.000 1.186 112 D HN 0.466 nan 8.370 nan 0.000 0.431 113 G N 0.628 109.437 108.800 0.015 0.000 2.476 113 G HA2 0.346 4.306 3.960 -0.000 0.000 0.269 113 G HA3 0.346 4.306 3.960 -0.000 0.000 0.269 113 G C -0.147 174.754 174.900 0.001 0.000 1.195 113 G CA -0.520 44.585 45.100 0.009 0.000 0.843 113 G HN 0.490 nan 8.290 nan 0.000 0.545 114 E N 0.016 120.214 120.200 -0.004 0.000 2.283 114 E HA 0.382 4.732 4.350 -0.000 0.000 0.278 114 E C -0.721 175.881 176.600 0.004 0.000 1.027 114 E CA -0.842 55.556 56.400 -0.003 0.000 0.843 114 E CB 1.757 31.452 29.700 -0.008 0.000 1.062 114 E HN 0.090 nan 8.360 nan 0.000 0.401 115 V N 5.275 125.192 119.914 0.005 0.000 2.408 115 V HA 0.090 4.210 4.120 -0.000 0.000 0.267 115 V C 0.352 176.453 176.094 0.011 0.000 1.047 115 V CA -0.431 61.875 62.300 0.010 0.000 0.937 115 V CB 0.170 31.997 31.823 0.007 0.000 0.999 115 V HN 0.621 nan 8.190 nan 0.000 0.472 116 L N 4.269 125.503 121.223 0.018 0.000 2.426 116 L HA 0.230 4.570 4.340 -0.000 0.000 0.271 116 L C 0.406 177.286 176.870 0.017 0.000 1.169 116 L CA -0.291 54.561 54.840 0.020 0.000 0.836 116 L CB 0.189 42.268 42.059 0.032 0.000 1.112 116 L HN 0.593 nan 8.230 nan 0.000 0.465 117 D N 1.669 122.077 120.400 0.013 0.000 2.455 117 D HA 0.292 4.932 4.640 -0.000 0.000 0.241 117 D C 1.022 177.329 176.300 0.011 0.000 1.138 117 D CA 1.460 55.465 54.000 0.009 0.000 0.877 117 D CB 0.759 41.564 40.800 0.007 0.000 1.187 117 D HN 0.790 nan 8.370 nan 0.000 0.451 118 G N 1.645 110.448 108.800 0.006 0.000 2.184 118 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.264 118 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.264 118 G C 1.182 176.084 174.900 0.004 0.000 0.975 118 G CA 0.915 46.017 45.100 0.004 0.000 0.642 118 G HN 0.649 nan 8.290 nan 0.000 0.536 119 T N -2.940 111.619 114.554 0.008 0.000 3.037 119 T HA 0.483 4.833 4.350 -0.000 0.000 0.252 119 T C 1.311 176.009 174.700 -0.004 0.000 1.073 119 T CA 1.169 63.277 62.100 0.012 0.000 1.091 119 T CB 0.394 69.284 68.868 0.035 0.000 0.935 119 T HN 0.696 nan 8.240 nan 0.000 0.488 120 S N 1.295 116.988 115.700 -0.012 0.000 2.533 120 S HA 0.460 4.930 4.470 -0.000 0.000 0.282 120 S C -0.439 174.126 174.600 -0.059 0.000 1.304 120 S CA -0.764 57.418 58.200 -0.030 0.000 1.063 120 S CB 0.033 63.220 63.200 -0.023 0.000 0.881 120 S HN 0.482 nan 8.310 nan 0.000 0.493 121 L N 4.680 125.842 121.223 -0.102 0.000 2.282 121 L HA 0.507 4.847 4.340 -0.000 0.000 0.288 121 L C -0.518 176.255 176.870 -0.161 0.000 1.033 121 L CA -0.417 54.327 54.840 -0.161 0.000 0.807 121 L CB 1.566 43.454 42.059 -0.285 0.000 1.209 121 L HN 0.554 nan 8.230 nan 0.000 0.423 122 D N 3.272 123.599 120.400 -0.122 0.000 2.316 122 D HA 0.187 4.827 4.640 -0.000 0.000 0.245 122 D C 0.985 177.227 176.300 -0.096 0.000 1.171 122 D CA 0.098 54.049 54.000 -0.083 0.000 0.856 122 D CB 0.919 41.693 40.800 -0.043 0.000 1.090 122 D HN 0.504 nan 8.370 nan 0.000 0.476 123 R N 2.717 123.172 120.500 -0.075 0.000 2.148 123 R HA 0.001 4.341 4.340 -0.000 0.000 0.227 123 R C 1.591 177.931 176.300 0.067 0.000 1.103 123 R CA 0.715 56.815 56.100 0.001 0.000 0.983 123 R CB 0.015 30.357 30.300 0.070 0.000 0.874 123 R HN 0.554 nan 8.270 nan 0.000 0.451 124 L N -0.397 120.846 121.223 0.035 0.000 2.395 124 L HA -0.021 4.319 4.340 -0.000 0.000 0.218 124 L C 1.506 178.398 176.870 0.037 0.000 1.130 124 L CA 0.790 55.654 54.840 0.039 0.000 0.826 124 L CB 0.085 42.158 42.059 0.025 0.000 0.941 124 L HN 0.034 nan 8.230 nan 0.000 0.451 125 S N -1.449 114.268 115.700 0.028 0.000 2.540 125 S HA 0.198 4.668 4.470 -0.000 0.000 0.222 125 S C 0.378 175.005 174.600 0.045 0.000 1.008 125 S CA -0.269 57.947 58.200 0.027 0.000 0.939 125 S CB 0.261 63.466 63.200 0.008 0.000 0.865 125 S HN 0.324 nan 8.310 nan 0.000 0.499 126 N N 0.510 119.254 118.700 0.073 0.000 2.249 126 N HA 0.466 5.206 4.740 -0.000 0.000 0.296 126 N C -0.374 175.333 175.510 0.328 0.000 1.051 126 N CA -0.263 52.874 53.050 0.145 0.000 0.815 126 N CB 2.405 40.928 38.487 0.061 0.000 1.487 126 N HN 0.049 nan 8.380 nan 0.000 0.475 127 I N 0.543 121.284 120.570 0.285 0.000 4.624 127 I HA 0.140 4.310 4.170 -0.000 0.000 0.327 127 I C -0.124 176.035 176.117 0.069 0.000 1.295 127 I CA 0.212 61.625 61.300 0.189 0.000 1.267 127 I CB 0.610 38.654 38.000 0.072 0.000 1.249 127 I HN 0.153 nan 8.210 nan 0.000 0.440 128 K N 2.864 123.368 120.400 0.173 0.000 2.180 128 K HA 0.348 4.668 4.320 -0.000 0.000 0.250 128 K C -1.193 175.548 176.600 0.236 0.000 1.135 128 K CA -0.101 56.249 56.287 0.105 0.000 1.037 128 K CB 0.059 32.608 32.500 0.082 0.000 1.624 128 K HN 0.172 nan 8.250 nan 0.000 0.382 129 F N -1.804 118.150 119.950 0.007 0.000 2.817 129 F HA 0.622 5.149 4.527 -0.000 0.000 0.317 129 F C -1.431 174.370 175.800 0.001 0.000 1.168 129 F CA -1.405 56.597 58.000 0.004 0.000 0.911 129 F CB 0.854 39.858 39.000 0.005 0.000 1.337 129 F HN -0.140 nan 8.300 nan 0.000 0.464 130 V N -0.146 119.861 119.914 0.156 0.000 3.007 130 V HA 0.686 4.806 4.120 -0.000 0.000 0.311 130 V C -0.505 175.685 176.094 0.160 0.000 1.120 130 V CA -0.819 61.498 62.300 0.030 0.000 0.980 130 V CB 1.506 33.322 31.823 -0.011 0.000 1.033 130 V HN 1.020 nan 8.190 nan 0.000 0.429 131 T N 1.408 116.022 114.554 0.100 0.000 2.928 131 T HA 0.495 4.845 4.350 -0.000 0.000 0.284 131 T C 1.145 175.860 174.700 0.025 0.000 1.008 131 T CA -0.377 61.789 62.100 0.109 0.000 1.057 131 T CB 1.010 69.952 68.868 0.123 0.000 1.018 131 T HN 0.593 nan 8.240 nan 0.000 0.493 132 L N 2.388 123.606 121.223 -0.008 0.000 2.131 132 L HA 0.007 4.347 4.340 -0.000 0.000 0.210 132 L C 2.680 179.502 176.870 -0.080 0.000 1.092 132 L CA 1.457 56.250 54.840 -0.078 0.000 0.759 132 L CB -0.636 41.377 42.059 -0.077 0.000 0.903 132 L HN 0.860 nan 8.230 nan 0.000 0.435 133 G N -0.550 108.222 108.800 -0.046 0.000 2.422 133 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.218 133 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.218 133 G C 1.407 176.448 174.900 0.233 0.000 1.140 133 G CA 0.312 45.474 45.100 0.104 0.000 0.775 133 G HN 0.401 nan 8.290 nan 0.000 0.545 134 E N -0.168 120.104 120.200 0.121 0.000 2.150 134 E HA 0.006 4.356 4.350 -0.000 0.000 0.193 134 E C 2.400 179.031 176.600 0.051 0.000 0.985 134 E CA 0.327 56.778 56.400 0.085 0.000 0.814 134 E CB -0.051 29.670 29.700 0.036 0.000 0.752 134 E HN 0.490 nan 8.360 nan 0.000 0.466 135 I N 0.513 121.085 120.570 0.005 0.000 2.233 135 I HA -0.204 3.966 4.170 -0.000 0.000 0.243 135 I C 2.262 178.396 176.117 0.028 0.000 1.093 135 I CA 0.660 61.936 61.300 -0.040 0.000 1.380 135 I CB -0.092 37.790 38.000 -0.197 0.000 1.067 135 I HN -0.022 nan 8.210 nan 0.000 0.413 136 S N 0.344 116.086 115.700 0.070 0.000 2.382 136 S HA -0.198 4.272 4.470 -0.000 0.000 0.228 136 S C 1.851 176.575 174.600 0.207 0.000 1.027 136 S CA 1.307 59.603 58.200 0.160 0.000 0.991 136 S CB -0.278 63.052 63.200 0.217 0.000 0.823 136 S HN 0.452 nan 8.310 nan 0.000 0.469 137 E N 0.429 120.751 120.200 0.204 0.000 2.106 137 E HA -0.076 4.274 4.350 -0.000 0.000 0.192 137 E C 1.971 178.619 176.600 0.080 0.000 0.984 137 E CA 1.336 57.815 56.400 0.131 0.000 0.806 137 E CB -0.153 29.610 29.700 0.106 0.000 0.750 137 E HN 0.413 nan 8.360 nan 0.000 0.458 138 T N 1.293 115.891 114.554 0.072 0.000 2.904 138 T HA -0.026 4.324 4.350 -0.000 0.000 0.267 138 T C 1.848 176.586 174.700 0.064 0.000 1.059 138 T CA 0.549 62.681 62.100 0.053 0.000 1.137 138 T CB -0.010 68.882 68.868 0.041 0.000 0.879 138 T HN 0.086 nan 8.240 nan 0.000 0.467 139 L N 0.296 121.569 121.223 0.084 0.000 2.376 139 L HA 0.158 4.498 4.340 -0.000 0.000 0.219 139 L C 2.108 179.033 176.870 0.091 0.000 1.133 139 L CA 0.879 55.778 54.840 0.098 0.000 0.816 139 L CB -0.402 41.734 42.059 0.127 0.000 0.933 139 L HN 0.540 nan 8.230 nan 0.000 0.449 140 G N -0.785 108.066 108.800 0.085 0.000 2.184 140 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.206 140 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.206 140 G C 0.354 175.301 174.900 0.078 0.000 0.995 140 G CA -0.188 44.954 45.100 0.070 0.000 0.651 140 G HN 0.455 nan 8.290 nan 0.000 0.511 141 A N 0.251 123.140 122.820 0.116 0.000 2.462 141 A HA 0.505 4.825 4.320 -0.000 0.000 0.243 141 A C 0.660 178.294 177.584 0.083 0.000 1.076 141 A CA 0.409 52.533 52.037 0.144 0.000 0.773 141 A CB 0.181 19.331 19.000 0.249 0.000 1.010 141 A HN 0.597 nan 8.150 nan 0.000 0.493 142 N N 1.804 120.532 118.700 0.046 0.000 2.452 142 N HA 0.017 4.757 4.740 -0.000 0.000 0.266 142 N C -0.217 175.168 175.510 -0.208 0.000 1.175 142 N CA -0.035 52.982 53.050 -0.055 0.000 0.945 142 N CB 0.368 38.840 38.487 -0.025 0.000 1.063 142 N HN 0.621 nan 8.380 nan 0.000 0.472 143 K N 2.891 123.022 120.400 -0.448 0.000 2.402 143 K HA -0.036 4.284 4.320 -0.000 0.000 0.285 143 K C 0.172 176.341 176.600 -0.718 0.000 1.054 143 K CA 0.385 56.038 56.287 -1.057 0.000 1.001 143 K CB 0.448 32.414 32.500 -0.890 0.000 0.946 143 K HN 0.472 nan 8.250 nan 0.000 0.473 144 T N 5.278 119.431 114.554 -0.670 0.000 3.442 144 T HA 0.276 4.626 4.350 -0.000 0.000 0.295 144 T C -1.413 173.343 174.700 0.092 0.000 1.007 144 T CA -0.721 61.293 62.100 -0.143 0.000 0.962 144 T CB -0.116 68.778 68.868 0.043 0.000 1.187 144 T HN 0.676 nan 8.240 nan 0.000 0.490 145 W N 0.000 121.305 121.300 0.008 0.000 2.388 145 W HA 0.000 4.660 4.660 0.000 0.000 0.303 145 W CA 0.000 57.350 57.345 0.009 0.000 1.226 145 W CB 0.000 29.468 29.460 0.014 0.000 1.126 145 W HN 0.000 nan 8.180 nan 0.000 0.535