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 2hqw_1_A DATA FIRST_RESID 3 DATA SEQUENCE QLTEEQIAEF KEAFSLFDKD GDGTITTKEL GTVMRSLGQN PTEAELQDMI DATA SEQUENCE NEVDADGNGT IDFPEFLTMM ARXXXXXXSE EEIREAFRVF DKDGNGYISA DATA SEQUENCE AELRHVMTNL GEKLTDEEVD EMIREADIDG DGQVNYEEFV QMMT 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.020 176.000 0.034 0.000 1.003 3 Q CA 0.000 55.811 55.803 0.013 0.000 1.022 3 Q CB 0.000 28.742 28.738 0.008 0.000 1.108 4 L N 2.133 123.381 121.223 0.041 0.000 2.752 4 L HA 0.355 4.694 4.340 -0.002 0.000 0.257 4 L C -0.745 176.166 176.870 0.070 0.000 0.968 4 L CA 0.100 54.982 54.840 0.071 0.000 0.953 4 L CB 1.347 43.444 42.059 0.063 0.000 1.286 4 L HN 0.572 nan 8.230 nan 0.000 0.443 5 T N -0.681 113.916 114.554 0.073 0.000 2.847 5 T HA 0.350 4.699 4.350 -0.002 0.000 0.279 5 T C 1.065 175.808 174.700 0.072 0.000 0.984 5 T CA 0.022 62.157 62.100 0.057 0.000 0.988 5 T CB 1.052 69.944 68.868 0.039 0.000 1.040 5 T HN 0.636 nan 8.240 nan 0.000 0.528 6 E N 0.851 121.084 120.200 0.055 0.000 2.204 6 E HA -0.182 4.167 4.350 -0.002 0.000 0.194 6 E C 1.429 178.062 176.600 0.055 0.000 0.989 6 E CA 1.111 57.547 56.400 0.060 0.000 0.824 6 E CB -0.423 29.302 29.700 0.042 0.000 0.756 6 E HN 0.834 nan 8.360 nan 0.000 0.477 7 E N 1.470 121.692 120.200 0.036 0.000 2.077 7 E HA -0.156 4.193 4.350 -0.002 0.000 0.193 7 E C 2.217 178.825 176.600 0.012 0.000 0.989 7 E CA 1.401 57.811 56.400 0.018 0.000 0.800 7 E CB -0.162 29.540 29.700 0.003 0.000 0.746 7 E HN 0.367 nan 8.360 nan 0.000 0.452 8 Q N -0.049 119.771 119.800 0.033 0.000 2.083 8 Q HA -0.073 4.266 4.340 -0.002 0.000 0.198 8 Q C 2.272 178.369 176.000 0.161 0.000 0.969 8 Q CA 0.943 56.754 55.803 0.014 0.000 0.838 8 Q CB -0.066 28.742 28.738 0.117 0.000 0.900 8 Q HN 0.342 nan 8.270 nan 0.000 0.436 9 I N 0.717 121.437 120.570 0.250 0.000 2.226 9 I HA -0.287 3.882 4.170 -0.002 0.000 0.245 9 I C 2.470 178.759 176.117 0.287 0.000 1.100 9 I CA 0.987 62.509 61.300 0.370 0.000 1.374 9 I CB -0.470 37.691 38.000 0.267 0.000 1.057 9 I HN 0.136 nan 8.210 nan 0.000 0.413 10 A N 0.396 123.294 122.820 0.129 0.000 1.892 10 A HA -0.294 4.025 4.320 -0.002 0.000 0.218 10 A C 2.213 179.830 177.584 0.055 0.000 1.188 10 A CA 2.243 54.313 52.037 0.055 0.000 0.631 10 A CB -0.616 18.397 19.000 0.021 0.000 0.822 10 A HN 0.374 nan 8.150 nan 0.000 0.447 11 E N -0.925 119.281 120.200 0.011 0.000 2.072 11 E HA -0.061 4.288 4.350 -0.002 0.000 0.191 11 E C 1.576 178.186 176.600 0.017 0.000 0.985 11 E CA 1.148 57.509 56.400 -0.065 0.000 0.801 11 E CB -0.366 29.199 29.700 -0.225 0.000 0.750 11 E HN 0.704 nan 8.360 nan 0.000 0.452 12 F N 0.169 120.284 119.950 0.275 0.000 2.234 12 F HA -0.095 4.430 4.527 -0.003 0.000 0.299 12 F C 2.176 178.319 175.800 0.572 0.000 1.087 12 F CA 0.695 58.980 58.000 0.475 0.000 1.340 12 F CB 0.005 39.295 39.000 0.485 0.000 1.031 12 F HN -0.052 nan 8.300 nan 0.000 0.500 13 K N 0.755 121.432 120.400 0.461 0.000 2.057 13 K HA -0.163 4.155 4.320 -0.002 0.000 0.207 13 K C 1.819 178.472 176.600 0.088 0.000 1.049 13 K CA 1.497 57.754 56.287 -0.050 0.000 0.931 13 K CB -0.253 31.997 32.500 -0.416 0.000 0.714 13 K HN -0.071 nan 8.250 nan 0.000 0.440 14 E N 0.242 120.505 120.200 0.106 0.000 2.106 14 E HA -0.030 4.319 4.350 -0.002 0.000 0.192 14 E C 1.912 178.609 176.600 0.162 0.000 0.984 14 E CA 1.145 57.605 56.400 0.100 0.000 0.806 14 E CB -0.552 29.182 29.700 0.056 0.000 0.750 14 E HN 0.387 nan 8.360 nan 0.000 0.458 15 A N 0.754 123.725 122.820 0.252 0.000 1.892 15 A HA -0.227 4.092 4.320 -0.002 0.000 0.218 15 A C 2.169 179.938 177.584 0.308 0.000 1.188 15 A CA 1.613 53.864 52.037 0.356 0.000 0.631 15 A CB -1.057 18.273 19.000 0.551 0.000 0.822 15 A HN 0.330 nan 8.150 nan 0.000 0.447 16 F N 2.001 121.876 119.950 -0.124 0.000 2.147 16 F HA -0.266 4.259 4.527 -0.002 0.000 0.301 16 F C 2.724 178.495 175.800 -0.048 0.000 1.084 16 F CA 2.135 59.858 58.000 -0.461 0.000 1.268 16 F CB -0.265 38.536 39.000 -0.332 0.000 1.009 16 F HN 0.335 nan 8.300 nan 0.000 0.486 17 S N -0.018 115.716 115.700 0.057 0.000 2.447 17 S HA -0.155 4.314 4.470 -0.002 0.000 0.233 17 S C 1.987 176.560 174.600 -0.044 0.000 1.006 17 S CA 1.199 59.391 58.200 -0.014 0.000 0.957 17 S CB -1.001 62.223 63.200 0.039 0.000 0.773 17 S HN 0.505 nan 8.310 nan 0.000 0.507 18 L N -0.794 120.432 121.223 0.005 0.000 2.201 18 L HA 0.046 4.385 4.340 -0.002 0.000 0.212 18 L C 2.114 178.834 176.870 -0.250 0.000 1.105 18 L CA 1.216 55.989 54.840 -0.112 0.000 0.775 18 L CB -0.495 41.471 42.059 -0.154 0.000 0.913 18 L HN 0.283 nan 8.230 nan 0.000 0.440 19 F N -0.936 118.881 119.950 -0.222 0.000 2.317 19 F HA -0.006 4.520 4.527 -0.002 0.000 0.290 19 F C 1.314 176.937 175.800 -0.296 0.000 1.075 19 F CA 0.050 57.907 58.000 -0.238 0.000 1.380 19 F CB -0.185 38.640 39.000 -0.292 0.000 1.093 19 F HN -0.077 nan 8.300 nan 0.000 0.524 20 D N 1.120 121.366 120.400 -0.257 0.000 2.498 20 D HA 0.028 4.667 4.640 -0.002 0.000 0.229 20 D C 1.207 177.432 176.300 -0.125 0.000 1.188 20 D CA 0.184 54.026 54.000 -0.262 0.000 1.028 20 D CB 0.225 40.749 40.800 -0.460 0.000 1.087 20 D HN -0.127 nan 8.370 nan 0.000 0.510 21 K N 1.613 121.963 120.400 -0.084 0.000 2.063 21 K HA -0.136 4.183 4.320 -0.002 0.000 0.208 21 K C 1.025 177.602 176.600 -0.040 0.000 1.048 21 K CA 1.150 57.401 56.287 -0.060 0.000 0.928 21 K CB -0.130 32.339 32.500 -0.051 0.000 0.713 21 K HN 0.534 nan 8.250 nan 0.000 0.442 22 D N -1.009 119.373 120.400 -0.030 0.000 2.325 22 D HA 0.077 4.716 4.640 -0.002 0.000 0.225 22 D C 0.942 177.240 176.300 -0.004 0.000 1.096 22 D CA 0.470 54.462 54.000 -0.013 0.000 0.844 22 D CB -0.239 40.557 40.800 -0.006 0.000 0.925 22 D HN 0.194 nan 8.370 nan 0.000 0.513 23 G N 2.191 110.987 108.800 -0.006 0.000 2.269 23 G HA2 -0.366 3.593 3.960 -0.002 0.000 0.277 23 G HA3 -0.366 3.593 3.960 -0.002 0.000 0.277 23 G C 0.653 175.576 174.900 0.037 0.000 1.008 23 G CA 0.762 45.871 45.100 0.016 0.000 0.774 23 G HN 0.581 nan 8.290 nan 0.000 0.511 24 D N -0.575 119.848 120.400 0.038 0.000 2.349 24 D HA 0.313 4.952 4.640 -0.002 0.000 0.224 24 D C 1.808 178.160 176.300 0.087 0.000 1.029 24 D CA 0.697 54.727 54.000 0.050 0.000 0.879 24 D CB -0.617 40.205 40.800 0.037 0.000 0.906 24 D HN 1.506 nan 8.370 nan 0.000 0.528 25 G N -0.189 108.696 108.800 0.141 0.000 2.175 25 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.244 25 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.244 25 G C 0.386 175.488 174.900 0.336 0.000 0.982 25 G CA 0.594 45.840 45.100 0.243 0.000 0.641 25 G HN 0.916 nan 8.290 nan 0.000 0.527 26 T N -1.564 113.126 114.554 0.226 0.000 2.906 26 T HA 0.756 5.105 4.350 -0.002 0.000 0.295 26 T C -0.364 174.382 174.700 0.076 0.000 1.075 26 T CA -0.885 61.349 62.100 0.224 0.000 1.005 26 T CB 2.473 71.425 68.868 0.140 0.000 1.136 26 T HN 0.589 nan 8.240 nan 0.000 0.498 27 I N 3.088 123.694 120.570 0.061 0.000 2.339 27 I HA 0.386 4.554 4.170 -0.002 0.000 0.290 27 I C 1.023 177.164 176.117 0.040 0.000 0.994 27 I CA -0.700 60.592 61.300 -0.014 0.000 1.191 27 I CB 1.826 39.798 38.000 -0.046 0.000 1.343 27 I HN 0.952 nan 8.210 nan 0.000 0.458 28 T N -0.032 114.540 114.554 0.030 0.000 2.912 28 T HA 0.188 4.537 4.350 -0.002 0.000 0.280 28 T C 1.386 176.110 174.700 0.041 0.000 0.989 28 T CA -0.087 62.035 62.100 0.036 0.000 0.995 28 T CB 1.416 70.300 68.868 0.026 0.000 1.077 28 T HN 0.726 nan 8.240 nan 0.000 0.531 29 T N -0.923 113.653 114.554 0.037 0.000 2.759 29 T HA -0.130 4.218 4.350 -0.002 0.000 0.269 29 T C 1.667 176.387 174.700 0.033 0.000 1.042 29 T CA 1.049 63.172 62.100 0.038 0.000 1.140 29 T CB -0.520 68.366 68.868 0.030 0.000 0.864 29 T HN 0.672 nan 8.240 nan 0.000 0.455 30 K N 1.008 121.423 120.400 0.024 0.000 2.025 30 K HA -0.049 4.270 4.320 -0.002 0.000 0.207 30 K C 2.623 179.231 176.600 0.014 0.000 1.049 30 K CA 1.612 57.908 56.287 0.016 0.000 0.933 30 K CB -0.149 32.357 32.500 0.010 0.000 0.714 30 K HN 0.514 nan 8.250 nan 0.000 0.438 31 E N 1.037 121.247 120.200 0.016 0.000 2.077 31 E HA -0.174 4.175 4.350 -0.002 0.000 0.193 31 E C 2.029 178.652 176.600 0.038 0.000 0.989 31 E CA 0.796 57.204 56.400 0.013 0.000 0.800 31 E CB -0.038 29.665 29.700 0.004 0.000 0.746 31 E HN 0.203 nan 8.360 nan 0.000 0.452 32 L N 0.336 121.604 121.223 0.076 0.000 2.083 32 L HA -0.140 4.198 4.340 -0.002 0.000 0.209 32 L C 2.300 179.212 176.870 0.071 0.000 1.083 32 L CA 1.524 56.436 54.840 0.120 0.000 0.752 32 L CB -0.581 41.551 42.059 0.122 0.000 0.899 32 L HN 0.247 nan 8.230 nan 0.000 0.433 33 G N -1.349 107.476 108.800 0.042 0.000 2.421 33 G HA2 -0.264 3.694 3.960 -0.002 0.000 0.216 33 G HA3 -0.264 3.694 3.960 -0.002 0.000 0.216 33 G C 1.441 176.344 174.900 0.005 0.000 1.171 33 G CA 1.129 46.243 45.100 0.024 0.000 0.775 33 G HN 0.314 nan 8.290 nan 0.000 0.543 34 T N 0.844 115.394 114.554 -0.006 0.000 2.665 34 T HA -0.168 4.181 4.350 -0.002 0.000 0.268 34 T C 2.542 177.212 174.700 -0.049 0.000 1.035 34 T CA 1.514 63.597 62.100 -0.027 0.000 1.151 34 T CB -0.363 68.486 68.868 -0.032 0.000 0.862 34 T HN 0.053 nan 8.240 nan 0.000 0.438 35 V N 1.494 121.371 119.914 -0.062 0.000 2.295 35 V HA -0.184 3.935 4.120 -0.002 0.000 0.246 35 V C 2.603 178.654 176.094 -0.071 0.000 1.049 35 V CA 1.467 63.695 62.300 -0.119 0.000 1.024 35 V CB -0.528 31.179 31.823 -0.194 0.000 0.648 35 V HN 0.427 nan 8.190 nan 0.000 0.447 36 M N -0.491 119.101 119.600 -0.014 0.000 2.117 36 M HA -0.129 4.350 4.480 -0.002 0.000 0.262 36 M C 2.281 178.570 176.300 -0.020 0.000 1.065 36 M CA 1.659 56.961 55.300 0.003 0.000 1.114 36 M CB -1.319 31.302 32.600 0.034 0.000 1.361 36 M HN 0.282 nan 8.290 nan 0.000 0.408 37 R N 0.016 120.503 120.500 -0.022 0.000 2.115 37 R HA -0.089 4.249 4.340 -0.002 0.000 0.230 37 R C 2.338 178.612 176.300 -0.044 0.000 1.111 37 R CA 1.700 57.783 56.100 -0.028 0.000 0.976 37 R CB -0.480 29.807 30.300 -0.022 0.000 0.870 37 R HN 0.527 nan 8.270 nan 0.000 0.445 38 S N 0.646 116.311 115.700 -0.058 0.000 2.442 38 S HA -0.062 4.407 4.470 -0.002 0.000 0.236 38 S C 1.595 176.142 174.600 -0.087 0.000 1.007 38 S CA 0.849 59.005 58.200 -0.072 0.000 0.965 38 S CB -0.109 63.040 63.200 -0.086 0.000 0.773 38 S HN 0.254 nan 8.310 nan 0.000 0.504 39 L N 1.047 122.215 121.223 -0.091 0.000 2.741 39 L HA 0.432 4.770 4.340 -0.002 0.000 0.237 39 L C 1.528 178.345 176.870 -0.088 0.000 1.178 39 L CA 0.152 54.922 54.840 -0.116 0.000 0.973 39 L CB -0.239 41.748 42.059 -0.120 0.000 1.255 39 L HN 0.529 nan 8.230 nan 0.000 0.498 40 G N -0.640 108.121 108.800 -0.064 0.000 2.136 40 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.242 40 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.242 40 G C 0.215 175.097 174.900 -0.030 0.000 0.989 40 G CA -0.126 44.945 45.100 -0.049 0.000 0.682 40 G HN 0.329 nan 8.290 nan 0.000 0.522 41 Q N -0.315 119.472 119.800 -0.021 0.000 2.194 41 Q HA 0.561 4.899 4.340 -0.002 0.000 0.245 41 Q C -0.007 175.991 176.000 -0.003 0.000 0.993 41 Q CA -0.875 54.925 55.803 -0.005 0.000 0.930 41 Q CB 0.924 29.667 28.738 0.008 0.000 1.238 41 Q HN 0.199 nan 8.270 nan 0.000 0.486 42 N N 1.451 120.153 118.700 0.004 0.000 2.687 42 N HA 0.203 4.942 4.740 -0.002 0.000 0.275 42 N C -2.502 173.014 175.510 0.010 0.000 1.789 42 N CA -0.795 52.258 53.050 0.005 0.000 0.806 42 N CB 1.099 39.586 38.487 0.000 0.000 1.256 42 N HN 0.365 nan 8.380 nan 0.000 0.500 43 P HA 0.053 nan 4.420 nan 0.000 0.268 43 P C 0.519 177.829 177.300 0.016 0.000 1.205 43 P CA 0.063 63.175 63.100 0.020 0.000 0.771 43 P CB 0.618 32.335 31.700 0.029 0.000 0.858 44 T N -1.019 113.544 114.554 0.015 0.000 2.726 44 T HA 0.011 4.359 4.350 -0.002 0.000 0.294 44 T C 1.489 176.199 174.700 0.016 0.000 1.013 44 T CA -0.357 61.751 62.100 0.013 0.000 0.996 44 T CB 0.529 69.404 68.868 0.012 0.000 1.016 44 T HN 0.557 nan 8.240 nan 0.000 0.529 45 E N 1.035 121.243 120.200 0.014 0.000 2.085 45 E HA -0.190 4.159 4.350 -0.002 0.000 0.194 45 E C 2.166 178.775 176.600 0.016 0.000 0.994 45 E CA 1.761 58.170 56.400 0.015 0.000 0.801 45 E CB -1.156 28.551 29.700 0.012 0.000 0.743 45 E HN 0.792 nan 8.360 nan 0.000 0.453 46 A N 1.366 124.195 122.820 0.015 0.000 1.968 46 A HA -0.126 4.193 4.320 -0.002 0.000 0.217 46 A C 2.091 179.686 177.584 0.017 0.000 1.169 46 A CA 1.252 53.297 52.037 0.015 0.000 0.638 46 A CB -0.376 18.631 19.000 0.012 0.000 0.812 46 A HN 0.337 nan 8.150 nan 0.000 0.446 47 E N -0.013 120.198 120.200 0.019 0.000 2.077 47 E HA -0.135 4.214 4.350 -0.002 0.000 0.193 47 E C 1.868 178.484 176.600 0.028 0.000 0.989 47 E CA 1.099 57.512 56.400 0.023 0.000 0.800 47 E CB -0.290 29.424 29.700 0.023 0.000 0.746 47 E HN 0.611 nan 8.360 nan 0.000 0.452 48 L N 0.880 122.121 121.223 0.029 0.000 2.083 48 L HA -0.222 4.116 4.340 -0.002 0.000 0.209 48 L C 2.536 179.426 176.870 0.034 0.000 1.083 48 L CA 1.159 56.021 54.840 0.036 0.000 0.752 48 L CB -0.295 41.785 42.059 0.035 0.000 0.899 48 L HN 0.161 nan 8.230 nan 0.000 0.433 49 Q N -0.428 119.388 119.800 0.027 0.000 2.123 49 Q HA -0.174 4.165 4.340 -0.002 0.000 0.199 49 Q C 1.723 177.736 176.000 0.023 0.000 0.966 49 Q CA 1.138 56.956 55.803 0.025 0.000 0.845 49 Q CB -0.012 28.738 28.738 0.020 0.000 0.907 49 Q HN 0.486 nan 8.270 nan 0.000 0.439 50 D N 0.651 121.064 120.400 0.022 0.000 2.104 50 D HA -0.161 4.478 4.640 -0.002 0.000 0.194 50 D C 1.864 178.177 176.300 0.021 0.000 0.994 50 D CA 1.318 55.330 54.000 0.019 0.000 0.830 50 D CB -0.115 40.696 40.800 0.018 0.000 0.959 50 D HN 0.257 nan 8.370 nan 0.000 0.452 51 M N 0.068 119.686 119.600 0.028 0.000 2.117 51 M HA -0.124 4.355 4.480 -0.002 0.000 0.262 51 M C 2.211 178.529 176.300 0.031 0.000 1.065 51 M CA 0.937 56.256 55.300 0.033 0.000 1.114 51 M CB -0.035 32.595 32.600 0.049 0.000 1.361 51 M HN 0.001 nan 8.290 nan 0.000 0.408 52 I N 0.873 121.464 120.570 0.036 0.000 2.179 52 I HA -0.279 3.890 4.170 -0.002 0.000 0.242 52 I C 1.776 177.908 176.117 0.025 0.000 1.088 52 I CA 1.580 62.902 61.300 0.037 0.000 1.357 52 I CB -1.474 36.550 38.000 0.040 0.000 1.051 52 I HN 0.358 nan 8.210 nan 0.000 0.409 53 N N 0.947 119.658 118.700 0.019 0.000 2.364 53 N HA -0.162 4.577 4.740 -0.002 0.000 0.183 53 N C 1.667 177.179 175.510 0.004 0.000 1.022 53 N CA 0.846 53.903 53.050 0.012 0.000 0.883 53 N CB -0.297 38.196 38.487 0.011 0.000 0.965 53 N HN 0.459 nan 8.380 nan 0.000 0.438 54 E N 0.134 120.335 120.200 0.002 0.000 2.107 54 E HA -0.074 4.275 4.350 -0.002 0.000 0.191 54 E C 1.707 178.294 176.600 -0.021 0.000 0.982 54 E CA 0.823 57.218 56.400 -0.009 0.000 0.809 54 E CB 0.103 29.798 29.700 -0.008 0.000 0.756 54 E HN 0.281 nan 8.360 nan 0.000 0.459 55 V N 0.277 120.181 119.914 -0.018 0.000 3.354 55 V HA 0.009 4.128 4.120 -0.002 0.000 0.258 55 V C 0.389 176.472 176.094 -0.017 0.000 1.159 55 V CA 0.418 62.699 62.300 -0.032 0.000 1.125 55 V CB 0.240 32.042 31.823 -0.035 0.000 0.774 55 V HN -0.090 nan 8.190 nan 0.000 0.464 56 D N 1.131 121.531 120.400 0.001 0.000 2.416 56 D HA 0.397 5.035 4.640 -0.002 0.000 0.240 56 D C 1.231 177.529 176.300 -0.004 0.000 1.250 56 D CA 0.740 54.745 54.000 0.009 0.000 0.967 56 D CB 1.104 41.915 40.800 0.018 0.000 1.059 56 D HN 0.425 nan 8.370 nan 0.000 0.512 57 A N 3.765 126.577 122.820 -0.013 0.000 1.898 57 A HA -0.174 4.145 4.320 -0.002 0.000 0.216 57 A C 1.672 179.250 177.584 -0.011 0.000 1.181 57 A CA 1.484 53.509 52.037 -0.020 0.000 0.620 57 A CB -0.191 18.789 19.000 -0.034 0.000 0.819 57 A HN 0.603 nan 8.150 nan 0.000 0.442 58 D N -1.868 118.530 120.400 -0.004 0.000 2.340 58 D HA 0.246 4.885 4.640 -0.002 0.000 0.220 58 D C 1.149 177.452 176.300 0.005 0.000 1.039 58 D CA 0.834 54.834 54.000 0.001 0.000 0.866 58 D CB -0.752 40.050 40.800 0.004 0.000 0.913 58 D HN 0.794 nan 8.370 nan 0.000 0.523 59 G N 1.756 110.560 108.800 0.007 0.000 2.179 59 G HA2 -0.373 3.585 3.960 -0.002 0.000 0.257 59 G HA3 -0.373 3.585 3.960 -0.002 0.000 0.257 59 G C 0.726 175.634 174.900 0.014 0.000 1.010 59 G CA 0.545 45.650 45.100 0.009 0.000 0.736 59 G HN 0.592 nan 8.290 nan 0.000 0.513 60 N N 0.097 118.809 118.700 0.019 0.000 2.398 60 N HA 0.331 5.070 4.740 -0.002 0.000 0.188 60 N C 1.697 177.222 175.510 0.025 0.000 1.122 60 N CA 0.934 53.997 53.050 0.022 0.000 0.866 60 N CB -0.132 38.370 38.487 0.025 0.000 0.970 60 N HN 1.598 nan 8.380 nan 0.000 0.462 61 G N -0.607 108.209 108.800 0.026 0.000 2.195 61 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.246 61 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.246 61 G C 0.091 175.013 174.900 0.037 0.000 0.984 61 G CA 0.625 45.742 45.100 0.028 0.000 0.633 61 G HN 0.902 nan 8.290 nan 0.000 0.525 62 T N -1.654 112.928 114.554 0.047 0.000 2.883 62 T HA 0.750 5.099 4.350 -0.002 0.000 0.296 62 T C -0.457 174.293 174.700 0.083 0.000 1.117 62 T CA -0.833 61.306 62.100 0.064 0.000 1.006 62 T CB 2.495 71.404 68.868 0.068 0.000 1.191 62 T HN 0.593 nan 8.240 nan 0.000 0.508 63 I N 2.779 123.419 120.570 0.117 0.000 2.339 63 I HA 0.384 4.552 4.170 -0.002 0.000 0.290 63 I C -0.236 176.044 176.117 0.272 0.000 0.994 63 I CA -0.722 60.678 61.300 0.166 0.000 1.191 63 I CB 1.275 39.389 38.000 0.190 0.000 1.343 63 I HN 0.808 nan 8.210 nan 0.000 0.458 64 D N 4.885 125.411 120.400 0.211 0.000 2.487 64 D HA 0.094 4.733 4.640 -0.002 0.000 0.262 64 D C 0.704 177.015 176.300 0.017 0.000 1.130 64 D CA -0.584 53.534 54.000 0.196 0.000 1.038 64 D CB 0.718 41.577 40.800 0.098 0.000 1.142 64 D HN 0.395 nan 8.370 nan 0.000 0.575 65 F N 0.489 120.153 119.950 -0.477 0.000 2.134 65 F HA 0.068 4.594 4.527 -0.002 0.000 0.299 65 F C -1.133 174.531 175.800 -0.227 0.000 1.097 65 F CA 0.719 58.272 58.000 -0.745 0.000 1.264 65 F CB -1.280 37.188 39.000 -0.886 0.000 1.001 65 F HN 0.250 nan 8.300 nan 0.000 0.479 66 P HA -0.193 nan 4.420 nan 0.000 0.216 66 P C 1.256 178.396 177.300 -0.267 0.000 1.150 66 P CA 2.132 65.062 63.100 -0.284 0.000 0.843 66 P CB -0.097 31.540 31.700 -0.104 0.000 0.787 67 E N -1.719 118.388 120.200 -0.156 0.000 2.072 67 E HA -0.179 4.169 4.350 -0.002 0.000 0.191 67 E C 1.820 178.340 176.600 -0.134 0.000 0.985 67 E CA 0.798 57.135 56.400 -0.105 0.000 0.801 67 E CB -0.632 29.059 29.700 -0.015 0.000 0.750 67 E HN 0.201 nan 8.360 nan 0.000 0.452 68 F N 1.178 120.975 119.950 -0.256 0.000 2.134 68 F HA -0.196 4.330 4.527 -0.001 0.000 0.299 68 F C 2.081 177.616 175.800 -0.442 0.000 1.097 68 F CA 0.977 58.823 58.000 -0.256 0.000 1.264 68 F CB -0.107 38.870 39.000 -0.038 0.000 1.001 68 F HN -0.013 nan 8.300 nan 0.000 0.479 69 L N -0.007 120.849 121.223 -0.611 0.000 2.046 69 L HA -0.167 4.171 4.340 -0.002 0.000 0.208 69 L C 2.338 178.866 176.870 -0.570 0.000 1.077 69 L CA 2.317 56.722 54.840 -0.724 0.000 0.747 69 L CB -1.173 40.395 42.059 -0.819 0.000 0.896 69 L HN 0.161 nan 8.230 nan 0.000 0.432 70 T N -0.432 113.870 114.554 -0.419 0.000 2.652 70 T HA -0.307 4.042 4.350 -0.002 0.000 0.267 70 T C 1.888 176.392 174.700 -0.326 0.000 1.039 70 T CA 2.019 63.935 62.100 -0.306 0.000 1.153 70 T CB -0.329 68.410 68.868 -0.216 0.000 0.863 70 T HN 0.383 nan 8.240 nan 0.000 0.428 71 M N 0.386 119.767 119.600 -0.364 0.000 2.073 71 M HA -0.159 4.320 4.480 -0.002 0.000 0.258 71 M C 1.977 178.018 176.300 -0.431 0.000 1.070 71 M CA 1.817 56.901 55.300 -0.360 0.000 1.103 71 M CB -0.237 32.121 32.600 -0.403 0.000 1.321 71 M HN 0.165 nan 8.290 nan 0.000 0.405 72 M N 0.315 119.524 119.600 -0.653 0.000 2.296 72 M HA 0.049 4.528 4.480 -0.002 0.000 0.265 72 M C 1.068 177.063 176.300 -0.508 0.000 1.064 72 M CA 0.715 55.598 55.300 -0.696 0.000 1.109 72 M CB -1.766 30.088 32.600 -1.243 0.000 1.396 72 M HN 0.292 nan 8.290 nan 0.000 0.430 73 A N 2.452 125.010 122.820 -0.437 0.000 2.484 73 A HA 0.395 4.714 4.320 -0.002 0.000 0.268 73 A C 0.368 177.837 177.584 -0.192 0.000 1.114 73 A CA 0.126 52.008 52.037 -0.259 0.000 0.780 73 A CB 0.016 18.887 19.000 -0.215 0.000 1.061 73 A HN 0.505 nan 8.150 nan 0.000 0.505 82 E N 0.828 121.079 120.200 0.085 0.000 2.023 82 E HA -0.143 4.206 4.350 -0.002 0.000 0.196 82 E C 1.444 178.119 176.600 0.125 0.000 1.003 82 E CA 2.095 58.564 56.400 0.115 0.000 0.809 82 E CB -0.326 29.418 29.700 0.073 0.000 0.755 82 E HN 0.530 nan 8.360 nan 0.000 0.449 83 E N 0.361 120.612 120.200 0.085 0.000 2.106 83 E HA -0.150 4.199 4.350 -0.002 0.000 0.192 83 E C 1.931 178.596 176.600 0.108 0.000 0.984 83 E CA 1.248 57.694 56.400 0.077 0.000 0.806 83 E CB -0.012 29.718 29.700 0.049 0.000 0.750 83 E HN 0.330 nan 8.360 nan 0.000 0.458 84 E N 0.524 120.795 120.200 0.118 0.000 2.072 84 E HA -0.163 4.186 4.350 -0.002 0.000 0.191 84 E C 2.192 178.922 176.600 0.217 0.000 0.985 84 E CA 0.923 57.407 56.400 0.140 0.000 0.801 84 E CB -0.434 29.335 29.700 0.116 0.000 0.750 84 E HN 0.357 nan 8.360 nan 0.000 0.452 85 I N 0.933 121.656 120.570 0.255 0.000 2.252 85 I HA -0.187 3.981 4.170 -0.002 0.000 0.245 85 I C 2.788 179.219 176.117 0.524 0.000 1.102 85 I CA 0.822 62.368 61.300 0.410 0.000 1.385 85 I CB -0.314 37.892 38.000 0.343 0.000 1.064 85 I HN -0.063 nan 8.210 nan 0.000 0.414 86 R N 1.037 121.771 120.500 0.391 0.000 2.091 86 R HA -0.169 4.169 4.340 -0.002 0.000 0.238 86 R C 2.118 178.543 176.300 0.210 0.000 1.136 86 R CA 1.516 57.756 56.100 0.234 0.000 0.959 86 R CB -0.516 29.784 30.300 0.001 0.000 0.856 86 R HN 0.502 nan 8.270 nan 0.000 0.437 87 E N -0.174 120.132 120.200 0.177 0.000 2.085 87 E HA -0.159 4.189 4.350 -0.002 0.000 0.194 87 E C 1.917 178.618 176.600 0.170 0.000 0.994 87 E CA 1.313 57.795 56.400 0.138 0.000 0.801 87 E CB -0.065 29.703 29.700 0.113 0.000 0.743 87 E HN 0.332 nan 8.360 nan 0.000 0.453 88 A N 0.717 123.701 122.820 0.273 0.000 1.930 88 A HA -0.170 4.149 4.320 -0.002 0.000 0.217 88 A C 1.944 179.715 177.584 0.312 0.000 1.175 88 A CA 0.901 53.156 52.037 0.363 0.000 0.627 88 A CB -0.696 18.644 19.000 0.566 0.000 0.815 88 A HN 0.351 nan 8.150 nan 0.000 0.443 89 F N 0.876 120.776 119.950 -0.083 0.000 2.126 89 F HA -0.194 4.332 4.527 -0.002 0.000 0.299 89 F C 2.369 178.073 175.800 -0.159 0.000 1.096 89 F CA 1.930 59.580 58.000 -0.583 0.000 1.255 89 F CB -0.138 38.586 39.000 -0.460 0.000 0.997 89 F HN 0.110 nan 8.300 nan 0.000 0.479 90 R N -0.297 120.195 120.500 -0.013 0.000 2.148 90 R HA -0.097 4.242 4.340 -0.002 0.000 0.227 90 R C 2.116 178.353 176.300 -0.105 0.000 1.103 90 R CA 1.260 57.319 56.100 -0.068 0.000 0.983 90 R CB -0.623 29.688 30.300 0.017 0.000 0.874 90 R HN 0.277 nan 8.270 nan 0.000 0.451 91 V N 0.432 120.295 119.914 -0.086 0.000 2.343 91 V HA -0.244 3.875 4.120 -0.002 0.000 0.247 91 V C 1.834 177.766 176.094 -0.270 0.000 1.051 91 V CA 1.851 64.040 62.300 -0.184 0.000 1.036 91 V CB -0.471 31.207 31.823 -0.242 0.000 0.654 91 V HN 0.164 nan 8.190 nan 0.000 0.451 92 F N -0.109 119.723 119.950 -0.196 0.000 2.219 92 F HA 0.057 4.583 4.527 -0.001 0.000 0.294 92 F C 1.459 177.098 175.800 -0.268 0.000 1.086 92 F CA 1.009 58.889 58.000 -0.199 0.000 1.330 92 F CB -0.122 38.749 39.000 -0.214 0.000 1.047 92 F HN 0.122 nan 8.300 nan 0.000 0.495 93 D N 0.914 121.148 120.400 -0.276 0.000 2.600 93 D HA 0.013 4.651 4.640 -0.002 0.000 0.226 93 D C 1.229 177.449 176.300 -0.134 0.000 1.119 93 D CA 0.162 53.982 54.000 -0.301 0.000 1.051 93 D CB 0.054 40.496 40.800 -0.596 0.000 1.106 93 D HN -0.135 nan 8.370 nan 0.000 0.491 94 K N 1.193 121.556 120.400 -0.063 0.000 2.103 94 K HA -0.146 4.173 4.320 -0.002 0.000 0.207 94 K C 1.109 177.690 176.600 -0.031 0.000 1.048 94 K CA 1.155 57.415 56.287 -0.044 0.000 0.930 94 K CB -0.170 32.318 32.500 -0.021 0.000 0.716 94 K HN 0.533 nan 8.250 nan 0.000 0.444 95 D N -1.154 119.239 120.400 -0.012 0.000 2.339 95 D HA 0.060 4.698 4.640 -0.002 0.000 0.217 95 D C 0.997 177.303 176.300 0.011 0.000 1.050 95 D CA 0.644 54.645 54.000 0.002 0.000 0.856 95 D CB -0.113 40.699 40.800 0.020 0.000 0.922 95 D HN 0.199 nan 8.370 nan 0.000 0.518 96 G N 1.868 110.668 108.800 0.001 0.000 2.168 96 G HA2 -0.389 3.570 3.960 -0.002 0.000 0.257 96 G HA3 -0.389 3.570 3.960 -0.002 0.000 0.257 96 G C 0.813 175.747 174.900 0.057 0.000 0.997 96 G CA 0.569 45.681 45.100 0.020 0.000 0.708 96 G HN 0.591 nan 8.290 nan 0.000 0.520 97 N N 0.306 119.058 118.700 0.087 0.000 2.398 97 N HA 0.328 5.067 4.740 -0.002 0.000 0.188 97 N C 1.673 177.301 175.510 0.197 0.000 1.122 97 N CA 1.013 54.148 53.050 0.143 0.000 0.866 97 N CB -0.207 38.379 38.487 0.164 0.000 0.970 97 N HN 1.613 nan 8.380 nan 0.000 0.462 98 G N -1.051 107.837 108.800 0.147 0.000 2.175 98 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.244 98 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.244 98 G C -0.689 174.132 174.900 -0.131 0.000 0.982 98 G CA 0.236 45.370 45.100 0.057 0.000 0.641 98 G HN 0.417 nan 8.290 nan 0.000 0.527 99 Y N -0.086 120.347 120.300 0.222 0.000 2.373 99 Y HA 0.639 5.188 4.550 -0.003 0.000 0.336 99 Y C 0.609 176.545 175.900 0.060 0.000 0.979 99 Y CA -1.158 57.050 58.100 0.181 0.000 1.080 99 Y CB 1.358 39.885 38.460 0.113 0.000 1.190 99 Y HN 0.110 nan 8.280 nan 0.000 0.446 100 I N 3.712 124.367 120.570 0.141 0.000 2.396 100 I HA 0.211 4.379 4.170 -0.002 0.000 0.289 100 I C 0.348 176.527 176.117 0.103 0.000 1.056 100 I CA -0.174 61.145 61.300 0.033 0.000 1.365 100 I CB 0.650 38.618 38.000 -0.053 0.000 1.407 100 I HN 0.631 nan 8.210 nan 0.000 0.509 101 S N 4.806 120.557 115.700 0.085 0.000 2.672 101 S HA 0.532 5.000 4.470 -0.002 0.000 0.276 101 S C 1.182 175.811 174.600 0.048 0.000 1.207 101 S CA -0.271 57.971 58.200 0.071 0.000 1.002 101 S CB 1.845 65.084 63.200 0.064 0.000 0.998 101 S HN 0.700 nan 8.310 nan 0.000 0.542 102 A N 1.683 124.521 122.820 0.029 0.000 1.917 102 A HA 0.010 4.329 4.320 -0.002 0.000 0.219 102 A C 2.355 179.922 177.584 -0.029 0.000 1.182 102 A CA 2.167 54.207 52.037 0.005 0.000 0.633 102 A CB -1.712 17.286 19.000 -0.003 0.000 0.819 102 A HN 1.409 nan 8.150 nan 0.000 0.448 103 A N -0.679 122.120 122.820 -0.035 0.000 1.969 103 A HA -0.122 4.197 4.320 -0.002 0.000 0.218 103 A C 1.910 179.427 177.584 -0.112 0.000 1.169 103 A CA 1.571 53.533 52.037 -0.124 0.000 0.635 103 A CB -0.441 18.544 19.000 -0.025 0.000 0.810 103 A HN 0.650 nan 8.150 nan 0.000 0.445 104 E N -0.843 119.398 120.200 0.069 0.000 2.106 104 E HA -0.154 4.195 4.350 -0.002 0.000 0.192 104 E C 1.902 178.583 176.600 0.136 0.000 0.984 104 E CA 1.084 57.578 56.400 0.156 0.000 0.806 104 E CB -0.172 29.599 29.700 0.119 0.000 0.750 104 E HN 0.497 nan 8.360 nan 0.000 0.458 105 L N 1.257 122.545 121.223 0.108 0.000 2.027 105 L HA -0.112 4.227 4.340 -0.002 0.000 0.206 105 L C 2.100 179.011 176.870 0.068 0.000 1.074 105 L CA 1.604 56.542 54.840 0.163 0.000 0.745 105 L CB -0.338 41.792 42.059 0.119 0.000 0.898 105 L HN -0.063 nan 8.230 nan 0.000 0.433 106 R N -1.013 119.454 120.500 -0.055 0.000 2.133 106 R HA -0.247 4.092 4.340 -0.002 0.000 0.245 106 R C 2.301 178.526 176.300 -0.125 0.000 1.137 106 R CA 2.027 58.042 56.100 -0.141 0.000 0.947 106 R CB -0.731 29.385 30.300 -0.305 0.000 0.865 106 R HN 0.561 nan 8.270 nan 0.000 0.437 107 H N -0.468 118.617 119.070 0.026 0.000 2.387 107 H HA -0.087 4.467 4.556 -0.002 0.000 0.299 107 H C 2.264 177.585 175.328 -0.013 0.000 1.099 107 H CA 1.469 57.518 56.048 0.003 0.000 1.315 107 H CB -0.378 29.382 29.762 -0.005 0.000 1.380 107 H HN 0.047 nan 8.280 nan 0.000 0.513 108 V N 1.058 121.033 119.914 0.101 0.000 2.307 108 V HA -0.237 3.882 4.120 -0.002 0.000 0.245 108 V C 2.626 178.725 176.094 0.009 0.000 1.045 108 V CA 1.364 63.667 62.300 0.006 0.000 1.024 108 V CB -0.362 31.433 31.823 -0.047 0.000 0.651 108 V HN 0.287 nan 8.190 nan 0.000 0.449 109 M N -0.319 119.309 119.600 0.048 0.000 2.159 109 M HA -0.140 4.338 4.480 -0.002 0.000 0.263 109 M C 2.245 178.547 176.300 0.004 0.000 1.063 109 M CA 1.850 57.169 55.300 0.031 0.000 1.110 109 M CB -1.734 30.893 32.600 0.046 0.000 1.374 109 M HN 0.374 nan 8.290 nan 0.000 0.411 110 T N 0.777 115.338 114.554 0.012 0.000 2.867 110 T HA -0.078 4.271 4.350 -0.002 0.000 0.268 110 T C 1.744 176.443 174.700 -0.001 0.000 1.057 110 T CA 0.992 63.099 62.100 0.012 0.000 1.136 110 T CB -0.242 68.650 68.868 0.040 0.000 0.874 110 T HN 0.370 nan 8.240 nan 0.000 0.466 111 N N 1.049 119.746 118.700 -0.005 0.000 2.309 111 N HA 0.045 4.784 4.740 -0.002 0.000 0.182 111 N C 1.366 176.840 175.510 -0.060 0.000 1.018 111 N CA 0.704 53.735 53.050 -0.032 0.000 0.876 111 N CB -0.120 38.342 38.487 -0.043 0.000 0.972 111 N HN 0.384 nan 8.380 nan 0.000 0.434 112 L N 0.097 121.277 121.223 -0.071 0.000 2.612 112 L HA 0.143 4.482 4.340 -0.002 0.000 0.230 112 L C 0.727 177.541 176.870 -0.093 0.000 1.140 112 L CA -0.085 54.688 54.840 -0.111 0.000 0.896 112 L CB -0.202 41.776 42.059 -0.135 0.000 1.065 112 L HN 0.098 nan 8.230 nan 0.000 0.447 113 G N 1.096 109.861 108.800 -0.059 0.000 2.341 113 G HA2 -0.251 3.707 3.960 -0.002 0.000 0.278 113 G HA3 -0.251 3.707 3.960 -0.002 0.000 0.278 113 G C -0.103 174.776 174.900 -0.035 0.000 1.111 113 G CA -0.190 44.883 45.100 -0.045 0.000 0.982 113 G HN 0.451 nan 8.290 nan 0.000 0.502 114 E N -0.225 119.961 120.200 -0.023 0.000 2.432 114 E HA 0.235 4.584 4.350 -0.002 0.000 0.272 114 E C -0.213 176.384 176.600 -0.006 0.000 0.937 114 E CA -0.707 55.685 56.400 -0.013 0.000 0.812 114 E CB 0.683 30.378 29.700 -0.009 0.000 1.377 114 E HN 0.343 nan 8.360 nan 0.000 0.399 115 K N 2.978 123.374 120.400 -0.006 0.000 2.292 115 K HA 0.281 4.599 4.320 -0.002 0.000 0.290 115 K C -0.646 175.951 176.600 -0.005 0.000 1.083 115 K CA -0.337 55.947 56.287 -0.005 0.000 0.918 115 K CB 0.477 32.974 32.500 -0.005 0.000 1.089 115 K HN 0.093 nan 8.250 nan 0.000 0.473 116 L N 2.355 123.574 121.223 -0.007 0.000 2.346 116 L HA 0.317 4.656 4.340 -0.002 0.000 0.274 116 L C 0.539 177.402 176.870 -0.010 0.000 1.007 116 L CA -0.514 54.322 54.840 -0.006 0.000 0.818 116 L CB 1.632 43.690 42.059 -0.002 0.000 1.284 116 L HN 0.709 nan 8.230 nan 0.000 0.424 117 T N -2.216 112.334 114.554 -0.008 0.000 2.855 117 T HA 0.037 4.386 4.350 -0.002 0.000 0.314 117 T C 0.743 175.436 174.700 -0.013 0.000 1.077 117 T CA -0.440 61.654 62.100 -0.009 0.000 1.095 117 T CB 0.453 69.317 68.868 -0.007 0.000 0.987 117 T HN 0.516 nan 8.240 nan 0.000 0.546 118 D N 0.316 120.707 120.400 -0.014 0.000 2.263 118 D HA -0.071 4.567 4.640 -0.002 0.000 0.208 118 D C 1.960 178.254 176.300 -0.012 0.000 0.971 118 D CA 0.760 54.749 54.000 -0.017 0.000 0.867 118 D CB -0.004 40.786 40.800 -0.016 0.000 0.929 118 D HN 0.599 nan 8.370 nan 0.000 0.492 119 E N 0.745 120.940 120.200 -0.008 0.000 2.072 119 E HA -0.112 4.237 4.350 -0.002 0.000 0.190 119 E C 1.958 178.555 176.600 -0.005 0.000 0.982 119 E CA 0.525 56.922 56.400 -0.006 0.000 0.803 119 E CB -0.019 29.678 29.700 -0.005 0.000 0.755 119 E HN 0.453 nan 8.360 nan 0.000 0.453 120 E N 0.141 120.338 120.200 -0.005 0.000 2.058 120 E HA -0.142 4.207 4.350 -0.002 0.000 0.194 120 E C 2.199 178.799 176.600 -0.001 0.000 0.997 120 E CA 1.115 57.513 56.400 -0.003 0.000 0.801 120 E CB 0.074 29.773 29.700 -0.001 0.000 0.746 120 E HN 0.001 nan 8.360 nan 0.000 0.450 121 V N 1.844 121.757 119.914 -0.002 0.000 2.255 121 V HA -0.276 3.843 4.120 -0.002 0.000 0.247 121 V C 1.698 177.792 176.094 0.000 0.000 1.051 121 V CA 2.069 64.369 62.300 -0.000 0.000 1.018 121 V CB -0.439 31.377 31.823 -0.012 0.000 0.641 121 V HN 0.248 nan 8.190 nan 0.000 0.445 122 D N -0.467 119.931 120.400 -0.003 0.000 2.149 122 D HA -0.199 4.440 4.640 -0.002 0.000 0.198 122 D C 2.177 178.478 176.300 0.001 0.000 0.990 122 D CA 1.517 55.517 54.000 -0.000 0.000 0.839 122 D CB -0.188 40.611 40.800 -0.002 0.000 0.948 122 D HN 0.504 nan 8.370 nan 0.000 0.460 123 E N 0.241 120.440 120.200 -0.002 0.000 2.106 123 E HA -0.102 4.247 4.350 -0.002 0.000 0.192 123 E C 2.116 178.713 176.600 -0.005 0.000 0.984 123 E CA 0.805 57.203 56.400 -0.003 0.000 0.806 123 E CB -0.160 29.536 29.700 -0.006 0.000 0.750 123 E HN 0.253 nan 8.360 nan 0.000 0.458 124 M N -0.289 119.309 119.600 -0.003 0.000 2.086 124 M HA -0.153 4.326 4.480 -0.002 0.000 0.261 124 M C 1.923 178.220 176.300 -0.005 0.000 1.067 124 M CA 1.104 56.400 55.300 -0.006 0.000 1.116 124 M CB -0.292 32.310 32.600 0.003 0.000 1.348 124 M HN 0.176 nan 8.290 nan 0.000 0.407 125 I N -0.036 120.536 120.570 0.003 0.000 2.163 125 I HA -0.295 3.874 4.170 -0.002 0.000 0.243 125 I C 2.469 178.594 176.117 0.014 0.000 1.085 125 I CA 1.657 62.965 61.300 0.013 0.000 1.347 125 I CB -1.181 36.831 38.000 0.020 0.000 1.044 125 I HN 0.362 nan 8.210 nan 0.000 0.408 126 R N 0.711 121.216 120.500 0.009 0.000 2.091 126 R HA -0.172 4.167 4.340 -0.002 0.000 0.238 126 R C 2.180 178.482 176.300 0.004 0.000 1.136 126 R CA 1.331 57.435 56.100 0.008 0.000 0.959 126 R CB 0.013 30.316 30.300 0.004 0.000 0.856 126 R HN 0.332 nan 8.270 nan 0.000 0.437 127 E N -0.329 119.869 120.200 -0.004 0.000 2.153 127 E HA -0.163 4.186 4.350 -0.002 0.000 0.194 127 E C 1.706 178.299 176.600 -0.013 0.000 0.988 127 E CA 1.229 57.622 56.400 -0.011 0.000 0.811 127 E CB 0.005 29.693 29.700 -0.019 0.000 0.746 127 E HN 0.455 nan 8.360 nan 0.000 0.466 128 A N 1.241 124.056 122.820 -0.009 0.000 1.975 128 A HA -0.072 4.246 4.320 -0.002 0.000 0.215 128 A C 1.062 178.655 177.584 0.016 0.000 1.170 128 A CA 0.141 52.173 52.037 -0.008 0.000 0.656 128 A CB -0.047 18.951 19.000 -0.003 0.000 0.821 128 A HN 0.060 nan 8.150 nan 0.000 0.449 129 D N -0.493 119.924 120.400 0.028 0.000 2.425 129 D HA 0.265 4.903 4.640 -0.002 0.000 0.247 129 D C 0.756 177.073 176.300 0.027 0.000 1.147 129 D CA 0.326 54.351 54.000 0.042 0.000 0.879 129 D CB 0.382 41.208 40.800 0.044 0.000 1.179 129 D HN 0.295 nan 8.370 nan 0.000 0.456 130 I N 1.766 122.356 120.570 0.032 0.000 3.443 130 I HA 0.008 4.177 4.170 -0.002 0.000 0.277 130 I C 1.457 177.590 176.117 0.026 0.000 1.169 130 I CA 0.021 61.333 61.300 0.021 0.000 1.419 130 I CB 0.049 38.057 38.000 0.013 0.000 1.331 130 I HN 0.406 nan 8.210 nan 0.000 0.458 131 D N 0.867 121.291 120.400 0.039 0.000 2.347 131 D HA 0.032 4.671 4.640 -0.002 0.000 0.213 131 D C 1.594 177.914 176.300 0.034 0.000 0.985 131 D CA 0.946 54.969 54.000 0.039 0.000 0.879 131 D CB -0.049 40.783 40.800 0.054 0.000 0.919 131 D HN 0.363 nan 8.370 nan 0.000 0.526 132 G N 1.314 110.134 108.800 0.035 0.000 2.157 132 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.248 132 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.248 132 G C 0.681 175.594 174.900 0.023 0.000 0.979 132 G CA 0.508 45.623 45.100 0.025 0.000 0.650 132 G HN 0.540 nan 8.290 nan 0.000 0.529 133 D N 0.289 120.708 120.400 0.031 0.000 2.371 133 D HA 0.295 4.934 4.640 -0.002 0.000 0.221 133 D C 1.902 178.210 176.300 0.013 0.000 0.986 133 D CA 1.084 55.093 54.000 0.015 0.000 0.899 133 D CB -0.741 40.064 40.800 0.008 0.000 0.902 133 D HN 1.678 nan 8.370 nan 0.000 0.530 134 G N -0.447 108.371 108.800 0.030 0.000 2.157 134 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.248 134 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.248 134 G C 0.045 174.974 174.900 0.047 0.000 0.979 134 G CA 0.328 45.445 45.100 0.028 0.000 0.650 134 G HN 0.531 nan 8.290 nan 0.000 0.529 135 Q N -1.191 118.660 119.800 0.084 0.000 2.528 135 Q HA 0.691 5.030 4.340 -0.002 0.000 0.289 135 Q C -0.936 175.180 176.000 0.193 0.000 1.091 135 Q CA -1.045 54.843 55.803 0.143 0.000 0.797 135 Q CB 2.879 31.731 28.738 0.189 0.000 1.466 135 Q HN 0.235 nan 8.270 nan 0.000 0.436 136 V N 2.650 122.696 119.914 0.219 0.000 2.357 136 V HA 0.229 4.348 4.120 -0.002 0.000 0.284 136 V C -0.245 176.035 176.094 0.309 0.000 1.018 136 V CA -0.825 61.612 62.300 0.228 0.000 0.841 136 V CB 0.842 32.783 31.823 0.196 0.000 0.991 136 V HN 0.759 nan 8.190 nan 0.000 0.437 137 N N 3.422 122.255 118.700 0.222 0.000 2.448 137 N HA 0.138 4.877 4.740 -0.002 0.000 0.274 137 N C 0.836 176.347 175.510 0.002 0.000 1.239 137 N CA -0.575 52.502 53.050 0.045 0.000 0.982 137 N CB 0.516 38.935 38.487 -0.113 0.000 1.199 137 N HN 0.453 nan 8.380 nan 0.000 0.576 138 Y N -0.479 119.516 120.300 -0.507 0.000 2.145 138 Y HA -0.118 4.432 4.550 -0.001 0.000 0.286 138 Y C 2.228 177.966 175.900 -0.271 0.000 1.145 138 Y CA 2.207 59.807 58.100 -0.833 0.000 1.148 138 Y CB -0.317 37.575 38.460 -0.947 0.000 0.981 138 Y HN 0.749 nan 8.280 nan 0.000 0.507 139 E N 0.763 120.804 120.200 -0.265 0.000 2.085 139 E HA -0.220 4.129 4.350 -0.002 0.000 0.194 139 E C 1.951 178.449 176.600 -0.170 0.000 0.994 139 E CA 2.083 58.344 56.400 -0.231 0.000 0.801 139 E CB -0.267 29.382 29.700 -0.085 0.000 0.743 139 E HN 0.681 nan 8.360 nan 0.000 0.453 140 E N -0.945 119.212 120.200 -0.072 0.000 2.077 140 E HA -0.174 4.175 4.350 -0.002 0.000 0.193 140 E C 1.917 178.514 176.600 -0.005 0.000 0.989 140 E CA 1.075 57.466 56.400 -0.016 0.000 0.800 140 E CB -0.334 29.396 29.700 0.051 0.000 0.746 140 E HN 0.312 nan 8.360 nan 0.000 0.452 141 F N 1.061 120.926 119.950 -0.142 0.000 2.102 141 F HA -0.228 4.298 4.527 -0.001 0.000 0.298 141 F C 2.126 177.803 175.800 -0.205 0.000 1.105 141 F CA 1.052 58.986 58.000 -0.109 0.000 1.239 141 F CB -0.123 38.926 39.000 0.082 0.000 0.991 141 F HN -0.195 nan 8.300 nan 0.000 0.474 142 V N 0.448 120.206 119.914 -0.260 0.000 2.324 142 V HA -0.364 3.755 4.120 -0.002 0.000 0.250 142 V C 2.320 178.287 176.094 -0.212 0.000 1.060 142 V CA 2.330 64.449 62.300 -0.303 0.000 1.042 142 V CB -0.850 30.727 31.823 -0.410 0.000 0.650 142 V HN 0.430 nan 8.190 nan 0.000 0.450 143 Q N -1.051 118.644 119.800 -0.174 0.000 2.119 143 Q HA -0.207 4.132 4.340 -0.002 0.000 0.201 143 Q C 2.279 178.201 176.000 -0.129 0.000 0.972 143 Q CA 1.878 57.607 55.803 -0.124 0.000 0.847 143 Q CB -0.234 28.450 28.738 -0.089 0.000 0.903 143 Q HN 0.690 nan 8.270 nan 0.000 0.433 144 M N 0.002 119.502 119.600 -0.166 0.000 2.106 144 M HA -0.247 4.232 4.480 -0.002 0.000 0.259 144 M C 1.778 177.969 176.300 -0.182 0.000 1.068 144 M CA 1.423 56.617 55.300 -0.176 0.000 1.100 144 M CB 0.059 32.514 32.600 -0.241 0.000 1.351 144 M HN 0.167 nan 8.290 nan 0.000 0.404 145 M N 0.157 119.610 119.600 -0.245 0.000 2.064 145 M HA -0.031 4.448 4.480 -0.002 0.000 0.260 145 M C 1.355 177.591 176.300 -0.106 0.000 1.073 145 M CA 1.218 56.409 55.300 -0.181 0.000 1.124 145 M CB -1.903 30.575 32.600 -0.202 0.000 1.326 145 M HN 0.210 nan 8.290 nan 0.000 0.410 146 T N 0.000 114.495 114.554 -0.099 0.000 3.816 146 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 146 T CA 0.000 62.060 62.100 -0.066 0.000 1.349 146 T CB 0.000 68.830 68.868 -0.063 0.000 0.612 146 T HN 0.000 nan 8.240 nan 0.000 0.658