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 1azc_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQcEATIESN DAMQYNLKEM VVDKScKQFT VHLKHVGKMA KVAMGHNWVL DATA SEQUENCE TKEADKQGVA TDGMNAGLAQ DYVKAGDTRV IAHTKVIGGG ESDSVTFDVS DATA SEQUENCE KLTPGEAYAY FCSFPGHWAM MKGTLKLSN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.620 177.584 0.060 0.000 1.274 1 A CA 0.000 52.064 52.037 0.045 0.000 0.836 1 A CB 0.000 19.015 19.000 0.025 0.000 0.831 2 Q N 1.186 121.004 119.800 0.030 0.000 2.352 2 Q HA -0.053 4.284 4.340 -0.005 0.000 0.326 2 Q C 0.092 176.106 176.000 0.024 0.000 1.135 2 Q CA 1.193 56.999 55.803 0.004 0.000 1.000 2 Q CB -0.094 28.627 28.738 -0.029 0.000 1.237 2 Q HN 0.802 nan 8.270 nan 0.000 0.409 3 c N 4.381 122.960 118.600 -0.035 0.000 2.327 3 c HA 0.229 4.796 4.570 -0.005 0.000 0.401 3 c C 0.046 173.700 174.090 -0.727 0.000 1.297 3 c CA -0.197 56.071 56.329 -0.101 0.000 1.628 3 c CB -1.948 40.539 42.510 -0.037 0.000 1.787 3 c HN 0.605 nan 8.230 nan 0.000 0.590 4 E N -0.129 119.656 120.200 -0.691 0.000 2.413 4 E HA 0.749 5.096 4.350 -0.005 0.000 0.277 4 E C -0.999 175.278 176.600 -0.539 0.000 0.958 4 E CA -0.612 55.264 56.400 -0.873 0.000 0.779 4 E CB 2.078 31.560 29.700 -0.364 0.000 1.278 4 E HN 0.236 nan 8.360 nan 0.000 0.456 5 A N 0.872 123.389 122.820 -0.506 0.000 2.574 5 A HA 0.662 4.979 4.320 -0.005 0.000 0.297 5 A C -1.134 176.351 177.584 -0.165 0.000 1.062 5 A CA -0.645 51.284 52.037 -0.180 0.000 0.686 5 A CB 2.043 21.049 19.000 0.009 0.000 1.285 5 A HN 0.369 nan 8.150 nan 0.000 0.403 6 T N 1.994 116.512 114.554 -0.061 0.000 2.779 6 T HA 0.623 4.970 4.350 -0.005 0.000 0.280 6 T C -0.525 174.124 174.700 -0.085 0.000 0.987 6 T CA -0.058 62.019 62.100 -0.038 0.000 0.966 6 T CB 0.770 69.638 68.868 0.001 0.000 0.933 6 T HN 0.639 nan 8.240 nan 0.000 0.442 7 I N 2.322 122.817 120.570 -0.125 0.000 2.608 7 I HA 0.502 4.669 4.170 -0.005 0.000 0.295 7 I C -0.874 175.245 176.117 0.004 0.000 1.049 7 I CA -0.801 60.438 61.300 -0.102 0.000 1.063 7 I CB 1.942 39.776 38.000 -0.277 0.000 1.248 7 I HN 0.579 nan 8.210 nan 0.000 0.424 8 E N 4.839 125.081 120.200 0.072 0.000 2.191 8 E HA 0.472 4.819 4.350 -0.005 0.000 0.274 8 E C -1.135 175.566 176.600 0.167 0.000 0.948 8 E CA -0.760 55.706 56.400 0.110 0.000 0.802 8 E CB 1.925 31.674 29.700 0.081 0.000 1.137 8 E HN 0.611 nan 8.360 nan 0.000 0.397 9 S N 2.067 117.825 115.700 0.098 0.000 2.536 9 S HA 0.632 5.099 4.470 -0.005 0.000 0.298 9 S C -0.478 174.047 174.600 -0.125 0.000 1.083 9 S CA -1.023 57.112 58.200 -0.107 0.000 0.995 9 S CB 1.413 64.436 63.200 -0.295 0.000 1.058 9 S HN 0.638 nan 8.310 nan 0.000 0.488 10 N N -0.211 118.396 118.700 -0.156 0.000 3.229 10 N HA 0.409 5.145 4.740 -0.005 0.000 0.315 10 N C -0.792 174.790 175.510 0.119 0.000 1.520 10 N CA -0.857 52.206 53.050 0.022 0.000 0.769 10 N CB -0.267 38.242 38.487 0.037 0.000 1.766 10 N HN 0.376 nan 8.380 nan 0.000 0.618 11 D N -0.745 119.744 120.400 0.149 0.000 2.363 11 D HA 0.166 4.803 4.640 -0.005 0.000 0.226 11 D C 0.745 177.070 176.300 0.042 0.000 1.020 11 D CA 0.583 54.660 54.000 0.127 0.000 0.892 11 D CB -0.157 40.705 40.800 0.103 0.000 0.900 11 D HN 0.639 nan 8.370 nan 0.000 0.531 12 A N -0.218 122.607 122.820 0.009 0.000 2.308 12 A HA 0.232 4.548 4.320 -0.005 0.000 0.217 12 A C 1.112 178.640 177.584 -0.094 0.000 1.216 12 A CA -0.163 51.853 52.037 -0.035 0.000 0.864 12 A CB -0.314 18.670 19.000 -0.026 0.000 0.902 12 A HN 0.174 nan 8.150 nan 0.000 0.499 13 M N -0.667 118.861 119.600 -0.120 0.000 2.417 13 M HA -0.194 4.282 4.480 -0.005 0.000 0.205 13 M C -0.901 175.218 176.300 -0.302 0.000 0.452 13 M CA 0.730 55.871 55.300 -0.265 0.000 0.512 13 M CB -1.364 31.051 32.600 -0.308 0.000 1.774 13 M HN 0.647 nan 8.290 nan 0.000 0.874 14 Q N -0.541 119.086 119.800 -0.287 0.000 2.456 14 Q HA 0.613 4.949 4.340 -0.005 0.000 0.283 14 Q C -1.482 174.394 176.000 -0.206 0.000 1.084 14 Q CA -0.821 54.853 55.803 -0.215 0.000 0.801 14 Q CB 2.053 30.744 28.738 -0.077 0.000 1.434 14 Q HN 0.287 nan 8.270 nan 0.000 0.419 15 Y N 1.086 121.368 120.300 -0.031 0.000 2.453 15 Y HA 0.173 4.715 4.550 -0.014 0.000 0.326 15 Y C 1.104 177.034 175.900 0.051 0.000 1.186 15 Y CA -0.960 57.159 58.100 0.031 0.000 1.200 15 Y CB 0.904 39.468 38.460 0.172 0.000 1.247 15 Y HN 0.715 nan 8.280 nan 0.000 0.482 16 N N 0.509 119.359 118.700 0.250 0.000 2.299 16 N HA 0.058 4.795 4.740 -0.005 0.000 0.187 16 N C -0.705 174.897 175.510 0.154 0.000 1.099 16 N CA 0.539 53.680 53.050 0.151 0.000 0.867 16 N CB 0.321 38.869 38.487 0.102 0.000 0.974 16 N HN 0.460 nan 8.380 nan 0.000 0.477 17 L N 0.732 122.074 121.223 0.198 0.000 2.341 17 L HA 0.415 4.752 4.340 -0.005 0.000 0.278 17 L C 0.567 177.615 176.870 0.297 0.000 1.005 17 L CA -0.719 54.238 54.840 0.195 0.000 0.818 17 L CB 2.159 44.306 42.059 0.146 0.000 1.259 17 L HN -0.143 nan 8.230 nan 0.000 0.418 18 K N 1.456 121.994 120.400 0.230 0.000 2.354 18 K HA 0.170 4.487 4.320 -0.005 0.000 0.194 18 K C -0.135 176.576 176.600 0.184 0.000 1.038 18 K CA 0.279 56.680 56.287 0.191 0.000 1.052 18 K CB 0.620 33.188 32.500 0.112 0.000 0.861 18 K HN 0.710 nan 8.250 nan 0.000 0.535 19 E N 0.449 120.802 120.200 0.256 0.000 2.366 19 E HA 0.541 4.888 4.350 -0.005 0.000 0.278 19 E C -0.992 175.778 176.600 0.283 0.000 0.923 19 E CA -0.687 55.873 56.400 0.266 0.000 0.761 19 E CB 1.867 31.659 29.700 0.152 0.000 1.231 19 E HN -0.182 nan 8.360 nan 0.000 0.443 20 M N 1.698 121.488 119.600 0.317 0.000 2.457 20 M HA 0.496 4.973 4.480 -0.005 0.000 0.300 20 M C -1.221 175.153 176.300 0.123 0.000 1.141 20 M CA -1.236 54.186 55.300 0.203 0.000 0.901 20 M CB 2.586 35.303 32.600 0.195 0.000 1.687 20 M HN 0.371 nan 8.290 nan 0.000 0.449 21 V N 2.953 122.902 119.914 0.059 0.000 2.448 21 V HA 0.470 4.586 4.120 -0.005 0.000 0.295 21 V C -0.360 175.649 176.094 -0.142 0.000 1.025 21 V CA -0.855 61.441 62.300 -0.007 0.000 0.859 21 V CB 1.951 33.792 31.823 0.030 0.000 0.988 21 V HN 0.641 nan 8.190 nan 0.000 0.431 22 V N 3.480 123.231 119.914 -0.273 0.000 2.383 22 V HA 0.248 4.365 4.120 -0.005 0.000 0.275 22 V C 0.101 176.105 176.094 -0.151 0.000 1.036 22 V CA -0.401 61.600 62.300 -0.498 0.000 0.889 22 V CB 1.550 32.979 31.823 -0.657 0.000 0.985 22 V HN 1.014 nan 8.190 nan 0.000 0.459 23 D N 3.544 123.929 120.400 -0.025 0.000 2.414 23 D HA 0.105 4.742 4.640 -0.005 0.000 0.242 23 D C 1.157 177.459 176.300 0.003 0.000 1.129 23 D CA -0.025 53.983 54.000 0.013 0.000 0.885 23 D CB 0.885 41.716 40.800 0.050 0.000 1.198 23 D HN 0.466 nan 8.370 nan 0.000 0.437 24 K N 1.002 121.405 120.400 0.005 0.000 2.442 24 K HA -0.108 4.209 4.320 -0.005 0.000 0.198 24 K C 1.651 178.257 176.600 0.010 0.000 1.044 24 K CA 0.956 57.247 56.287 0.007 0.000 0.948 24 K CB -0.031 32.476 32.500 0.011 0.000 0.762 24 K HN 0.470 nan 8.250 nan 0.000 0.472 25 S N -0.290 115.419 115.700 0.015 0.000 2.527 25 S HA -0.006 4.461 4.470 -0.005 0.000 0.222 25 S C 0.881 175.489 174.600 0.014 0.000 0.985 25 S CA -0.309 57.899 58.200 0.013 0.000 0.921 25 S CB -0.315 62.894 63.200 0.015 0.000 0.772 25 S HN 0.128 nan 8.310 nan 0.000 0.529 26 c N 2.529 121.142 118.600 0.021 0.000 2.514 26 c HA 0.540 5.107 4.570 -0.005 0.000 0.392 26 c C 1.554 175.645 174.090 0.003 0.000 1.294 26 c CA -0.512 55.831 56.329 0.023 0.000 1.957 26 c CB 0.952 43.506 42.510 0.074 0.000 2.541 26 c HN 0.579 nan 8.230 nan 0.000 0.569 27 K N 1.258 121.652 120.400 -0.010 0.000 2.276 27 K HA 0.108 4.425 4.320 -0.005 0.000 0.198 27 K C 0.483 177.059 176.600 -0.041 0.000 1.052 27 K CA 1.286 57.563 56.287 -0.017 0.000 0.984 27 K CB 0.182 32.673 32.500 -0.014 0.000 0.836 27 K HN 0.808 nan 8.250 nan 0.000 0.490 28 Q N -0.467 119.293 119.800 -0.066 0.000 2.342 28 Q HA 0.381 4.718 4.340 -0.005 0.000 0.267 28 Q C -1.548 174.357 176.000 -0.158 0.000 1.038 28 Q CA -0.898 54.825 55.803 -0.134 0.000 0.832 28 Q CB 1.965 30.628 28.738 -0.126 0.000 1.323 28 Q HN 0.059 nan 8.270 nan 0.000 0.448 29 F N 0.563 120.163 119.950 -0.584 0.000 2.556 29 F HA 0.458 4.982 4.527 -0.006 0.000 0.314 29 F C -0.918 174.495 175.800 -0.645 0.000 1.106 29 F CA -0.304 57.318 58.000 -0.629 0.000 0.911 29 F CB 2.130 40.673 39.000 -0.761 0.000 1.190 29 F HN 0.318 nan 8.300 nan 0.000 0.448 30 T N 5.237 119.203 114.554 -0.979 0.000 2.792 30 T HA 0.577 4.924 4.350 -0.005 0.000 0.280 30 T C -1.089 173.056 174.700 -0.924 0.000 0.990 30 T CA -0.536 61.110 62.100 -0.756 0.000 0.960 30 T CB 1.527 70.012 68.868 -0.638 0.000 0.939 30 T HN 0.316 nan 8.240 nan 0.000 0.439 31 V N 4.816 124.313 119.914 -0.695 0.000 2.398 31 V HA 0.350 4.467 4.120 -0.005 0.000 0.286 31 V C -0.380 175.256 176.094 -0.763 0.000 1.026 31 V CA -0.894 60.940 62.300 -0.776 0.000 0.868 31 V CB 1.143 32.333 31.823 -1.055 0.000 0.982 31 V HN 0.829 nan 8.190 nan 0.000 0.443 32 H N 5.048 123.904 119.070 -0.357 0.000 2.581 32 H HA 0.414 4.967 4.556 -0.006 0.000 0.308 32 H C -0.499 174.698 175.328 -0.219 0.000 1.040 32 H CA -0.573 55.334 56.048 -0.235 0.000 1.231 32 H CB 1.903 31.557 29.762 -0.179 0.000 1.396 32 H HN 0.444 nan 8.280 nan 0.000 0.467 33 L N 3.727 124.913 121.223 -0.062 0.000 2.289 33 L HA 0.347 4.684 4.340 -0.005 0.000 0.285 33 L C -0.446 176.471 176.870 0.078 0.000 1.049 33 L CA -0.266 54.567 54.840 -0.011 0.000 0.804 33 L CB 0.672 42.762 42.059 0.053 0.000 1.195 33 L HN 0.407 nan 8.230 nan 0.000 0.428 34 K N 3.414 123.871 120.400 0.096 0.000 2.270 34 K HA 0.381 4.698 4.320 -0.005 0.000 0.255 34 K C -1.275 175.443 176.600 0.195 0.000 0.936 34 K CA -0.853 55.509 56.287 0.125 0.000 0.809 34 K CB 1.362 33.913 32.500 0.084 0.000 1.131 34 K HN 0.506 nan 8.250 nan 0.000 0.427 35 H N 3.085 122.225 119.070 0.117 0.000 2.661 35 H HA 0.137 4.692 4.556 -0.001 0.000 0.290 35 H C 0.217 175.600 175.328 0.092 0.000 1.082 35 H CA -0.623 55.513 56.048 0.146 0.000 1.234 35 H CB 0.705 30.550 29.762 0.138 0.000 1.387 35 H HN 0.460 nan 8.280 nan 0.000 0.476 36 V N 2.794 122.914 119.914 0.343 0.000 3.633 36 V HA 0.421 4.538 4.120 -0.005 0.000 0.283 36 V C 1.076 177.302 176.094 0.219 0.000 1.305 36 V CA 0.373 62.798 62.300 0.209 0.000 1.153 36 V CB -0.228 31.668 31.823 0.122 0.000 0.950 36 V HN 0.573 nan 8.190 nan 0.000 0.432 37 G N 1.302 110.346 108.800 0.406 0.000 2.531 37 G HA2 0.491 4.448 3.960 -0.005 0.000 0.281 37 G HA3 0.491 4.448 3.960 -0.005 0.000 0.281 37 G C 0.400 175.309 174.900 0.014 0.000 1.382 37 G CA -0.161 45.072 45.100 0.221 0.000 1.045 37 G HN 0.549 nan 8.290 nan 0.000 0.533 38 K N -1.541 118.850 120.400 -0.015 0.000 2.501 38 K HA 0.337 4.654 4.320 -0.005 0.000 0.204 38 K C 0.313 176.855 176.600 -0.097 0.000 1.067 38 K CA -0.306 55.937 56.287 -0.072 0.000 1.060 38 K CB 0.417 32.901 32.500 -0.027 0.000 0.873 38 K HN 0.281 nan 8.250 nan 0.000 0.540 39 M N 1.969 121.500 119.600 -0.116 0.000 2.288 39 M HA 0.363 4.840 4.480 -0.005 0.000 0.334 39 M C 0.203 176.406 176.300 -0.161 0.000 1.150 39 M CA -0.550 54.693 55.300 -0.095 0.000 1.118 39 M CB 1.508 34.087 32.600 -0.035 0.000 1.501 39 M HN 0.235 nan 8.290 nan 0.000 0.462 40 A N 2.070 124.834 122.820 -0.093 0.000 2.425 40 A HA 0.122 4.439 4.320 -0.005 0.000 0.242 40 A C 1.049 178.582 177.584 -0.085 0.000 1.077 40 A CA -0.298 51.692 52.037 -0.078 0.000 0.781 40 A CB 0.202 19.188 19.000 -0.024 0.000 1.020 40 A HN 0.994 nan 8.150 nan 0.000 0.494 41 K N 1.069 121.436 120.400 -0.055 0.000 2.209 41 K HA -0.131 4.186 4.320 -0.005 0.000 0.204 41 K C 1.171 177.818 176.600 0.079 0.000 1.048 41 K CA 1.767 58.038 56.287 -0.026 0.000 0.940 41 K CB -0.717 31.809 32.500 0.044 0.000 0.729 41 K HN 0.692 nan 8.250 nan 0.000 0.451 42 V N -1.949 118.043 119.914 0.131 0.000 3.041 42 V HA 0.129 4.246 4.120 -0.005 0.000 0.260 42 V C 2.036 178.301 176.094 0.284 0.000 1.105 42 V CA 1.194 63.646 62.300 0.253 0.000 1.125 42 V CB -0.044 31.878 31.823 0.164 0.000 0.730 42 V HN 0.374 nan 8.190 nan 0.000 0.479 43 A N -0.074 122.815 122.820 0.114 0.000 2.035 43 A HA 0.540 4.856 4.320 -0.005 0.000 0.208 43 A C 1.689 179.258 177.584 -0.025 0.000 1.206 43 A CA 1.014 53.112 52.037 0.102 0.000 0.773 43 A CB 0.068 19.097 19.000 0.048 0.000 0.878 43 A HN 0.663 nan 8.150 nan 0.000 0.469 44 M N 0.054 119.501 119.600 -0.255 0.000 4.145 44 M HA 0.408 4.885 4.480 -0.005 0.000 0.493 44 M C 0.095 175.967 176.300 -0.713 0.000 1.957 44 M CA -0.096 54.959 55.300 -0.409 0.000 0.584 44 M CB 0.425 32.946 32.600 -0.133 0.000 1.446 44 M HN 0.170 nan 8.290 nan 0.000 0.557 45 G N 0.366 108.458 108.800 -1.181 0.000 2.539 45 G HA2 0.518 4.475 3.960 -0.005 0.000 0.258 45 G HA3 0.518 4.475 3.960 -0.005 0.000 0.258 45 G C -0.988 173.516 174.900 -0.661 0.000 1.202 45 G CA -0.136 44.573 45.100 -0.652 0.000 0.851 45 G HN 0.630 nan 8.290 nan 0.000 0.556 46 H N -0.146 118.960 119.070 0.060 0.000 2.851 46 H HA 0.413 4.969 4.556 -0.001 0.000 0.372 46 H C -0.108 175.369 175.328 0.248 0.000 1.158 46 H CA -0.797 55.333 56.048 0.137 0.000 1.159 46 H CB 2.415 32.194 29.762 0.028 0.000 1.757 46 H HN 0.701 nan 8.280 nan 0.000 0.546 47 N N 0.168 119.141 118.700 0.454 0.000 3.229 47 N HA 0.299 5.036 4.740 -0.005 0.000 0.315 47 N C -1.620 174.197 175.510 0.511 0.000 1.520 47 N CA -0.944 52.358 53.050 0.419 0.000 0.769 47 N CB 1.902 40.607 38.487 0.364 0.000 1.766 47 N HN 0.656 nan 8.380 nan 0.000 0.618 48 W N 0.451 121.875 121.300 0.206 0.000 2.968 48 W HA 0.671 5.326 4.660 -0.007 0.000 0.337 48 W C -2.119 174.404 176.519 0.006 0.000 1.060 48 W CA -0.472 56.948 57.345 0.126 0.000 1.240 48 W CB 1.260 30.733 29.460 0.022 0.000 1.370 48 W HN 0.380 nan 8.180 nan 0.000 0.459 49 V N 7.124 126.682 119.914 -0.594 0.000 2.656 49 V HA 0.536 4.653 4.120 -0.005 0.000 0.307 49 V C -1.102 174.316 176.094 -1.126 0.000 1.051 49 V CA -1.016 60.835 62.300 -0.748 0.000 0.893 49 V CB 1.561 32.871 31.823 -0.855 0.000 0.999 49 V HN 0.426 nan 8.190 nan 0.000 0.426 50 L N 5.036 125.791 121.223 -0.781 0.000 2.325 50 L HA 0.906 5.242 4.340 -0.005 0.000 0.281 50 L C 0.063 176.793 176.870 -0.233 0.000 1.004 50 L CA 0.493 54.984 54.840 -0.582 0.000 0.823 50 L CB 1.784 43.436 42.059 -0.678 0.000 1.236 50 L HN 1.001 nan 8.230 nan 0.000 0.415 51 T N 0.860 115.403 114.554 -0.019 0.000 2.841 51 T HA 0.535 4.881 4.350 -0.005 0.000 0.296 51 T C -0.467 174.370 174.700 0.228 0.000 1.166 51 T CA -1.101 61.071 62.100 0.120 0.000 1.007 51 T CB 1.256 70.244 68.868 0.201 0.000 1.253 51 T HN 0.484 nan 8.240 nan 0.000 0.511 52 K N 0.843 121.353 120.400 0.183 0.000 2.258 52 K HA 0.154 4.470 4.320 -0.005 0.000 0.264 52 K C 1.230 177.831 176.600 0.002 0.000 1.007 52 K CA -0.252 56.076 56.287 0.069 0.000 0.941 52 K CB 0.792 33.283 32.500 -0.015 0.000 0.966 52 K HN 0.842 nan 8.250 nan 0.000 0.480 53 E N 1.616 121.765 120.200 -0.085 0.000 2.130 53 E HA -0.276 4.071 4.350 -0.005 0.000 0.196 53 E C 1.727 178.269 176.600 -0.096 0.000 0.998 53 E CA 1.703 58.056 56.400 -0.079 0.000 0.806 53 E CB 0.057 29.692 29.700 -0.109 0.000 0.738 53 E HN 0.705 nan 8.360 nan 0.000 0.459 54 A N 1.131 123.895 122.820 -0.094 0.000 1.877 54 A HA -0.205 4.111 4.320 -0.005 0.000 0.216 54 A C 1.672 179.192 177.584 -0.106 0.000 1.186 54 A CA 1.857 53.837 52.037 -0.094 0.000 0.620 54 A CB -0.413 18.541 19.000 -0.077 0.000 0.822 54 A HN 0.209 nan 8.150 nan 0.000 0.443 55 D N -0.586 119.768 120.400 -0.077 0.000 2.378 55 D HA -0.057 4.580 4.640 -0.005 0.000 0.227 55 D C 1.572 177.787 176.300 -0.142 0.000 1.012 55 D CA 0.700 54.654 54.000 -0.076 0.000 0.905 55 D CB -0.157 40.635 40.800 -0.014 0.000 0.895 55 D HN 0.631 nan 8.370 nan 0.000 0.532 56 K N 1.038 121.293 120.400 -0.241 0.000 2.015 56 K HA -0.271 4.046 4.320 -0.005 0.000 0.220 56 K C 1.881 178.039 176.600 -0.737 0.000 1.055 56 K CA 1.555 57.485 56.287 -0.595 0.000 0.951 56 K CB 0.029 32.155 32.500 -0.623 0.000 0.725 56 K HN 0.075 nan 8.250 nan 0.000 0.449 57 Q N -0.801 118.624 119.800 -0.626 0.000 2.096 57 Q HA -0.146 4.191 4.340 -0.005 0.000 0.204 57 Q C 2.193 177.910 176.000 -0.472 0.000 0.982 57 Q CA 1.673 57.062 55.803 -0.691 0.000 0.850 57 Q CB -0.274 28.131 28.738 -0.555 0.000 0.901 57 Q HN 0.629 nan 8.270 nan 0.000 0.422 58 G N -0.036 108.587 108.800 -0.295 0.000 2.404 58 G HA2 -0.196 3.761 3.960 -0.005 0.000 0.215 58 G HA3 -0.196 3.761 3.960 -0.005 0.000 0.215 58 G C 1.496 176.315 174.900 -0.134 0.000 1.174 58 G CA 0.786 45.779 45.100 -0.179 0.000 0.780 58 G HN 0.217 nan 8.290 nan 0.000 0.537 59 V N 1.531 121.380 119.914 -0.107 0.000 2.427 59 V HA -0.091 4.026 4.120 -0.005 0.000 0.248 59 V C 3.316 179.423 176.094 0.022 0.000 1.051 59 V CA 1.897 64.202 62.300 0.009 0.000 1.048 59 V CB -0.715 31.195 31.823 0.144 0.000 0.666 59 V HN 0.474 nan 8.190 nan 0.000 0.456 60 A N -0.491 122.262 122.820 -0.111 0.000 1.883 60 A HA -0.252 4.065 4.320 -0.005 0.000 0.217 60 A C 2.411 179.934 177.584 -0.102 0.000 1.186 60 A CA 2.671 54.630 52.037 -0.131 0.000 0.624 60 A CB -1.014 17.581 19.000 -0.674 0.000 0.822 60 A HN 0.478 nan 8.150 nan 0.000 0.444 61 T N 0.001 114.452 114.554 -0.172 0.000 2.643 61 T HA -0.129 4.218 4.350 -0.005 0.000 0.264 61 T C 1.595 176.276 174.700 -0.031 0.000 1.045 61 T CA 1.733 63.778 62.100 -0.093 0.000 1.155 61 T CB -0.493 68.306 68.868 -0.115 0.000 0.863 61 T HN 0.478 nan 8.240 nan 0.000 0.420 62 D N 0.503 120.884 120.400 -0.032 0.000 2.178 62 D HA -0.013 4.624 4.640 -0.005 0.000 0.201 62 D C 2.210 178.524 176.300 0.023 0.000 0.980 62 D CA 1.098 55.094 54.000 -0.007 0.000 0.842 62 D CB -0.750 40.042 40.800 -0.013 0.000 0.948 62 D HN 0.467 nan 8.370 nan 0.000 0.472 63 G N 0.770 109.595 108.800 0.041 0.000 2.433 63 G HA2 -0.289 3.667 3.960 -0.005 0.000 0.216 63 G HA3 -0.289 3.667 3.960 -0.005 0.000 0.216 63 G C 1.567 176.574 174.900 0.178 0.000 1.186 63 G CA 0.845 46.001 45.100 0.093 0.000 0.779 63 G HN 0.253 nan 8.290 nan 0.000 0.543 64 M N 0.843 120.511 119.600 0.114 0.000 2.106 64 M HA -0.114 4.363 4.480 -0.005 0.000 0.259 64 M C 1.840 178.232 176.300 0.154 0.000 1.068 64 M CA 1.713 57.056 55.300 0.071 0.000 1.100 64 M CB -0.213 32.371 32.600 -0.026 0.000 1.351 64 M HN 0.113 nan 8.290 nan 0.000 0.404 65 N N 0.676 119.428 118.700 0.086 0.000 2.512 65 N HA 0.028 4.764 4.740 -0.005 0.000 0.183 65 N C 1.414 176.955 175.510 0.052 0.000 1.073 65 N CA 1.156 54.242 53.050 0.059 0.000 0.911 65 N CB -0.340 38.162 38.487 0.024 0.000 0.964 65 N HN 0.504 nan 8.380 nan 0.000 0.447 66 A N 0.125 122.984 122.820 0.065 0.000 2.072 66 A HA 0.431 4.748 4.320 -0.005 0.000 0.216 66 A C 1.097 178.627 177.584 -0.090 0.000 1.156 66 A CA 0.835 52.867 52.037 -0.008 0.000 0.701 66 A CB -0.405 18.582 19.000 -0.021 0.000 0.816 66 A HN 0.339 nan 8.150 nan 0.000 0.458 67 G N -2.050 106.674 108.800 -0.128 0.000 2.730 67 G HA2 -0.015 3.942 3.960 -0.005 0.000 0.686 67 G HA3 -0.015 3.942 3.960 -0.005 0.000 0.686 67 G C 0.231 174.527 174.900 -1.007 0.000 1.343 67 G CA -0.141 44.723 45.100 -0.393 0.000 0.826 67 G HN 1.025 nan 8.290 nan 0.000 0.582 68 L N 1.164 121.773 121.223 -1.024 0.000 2.131 68 L HA 0.262 4.599 4.340 -0.005 0.000 0.210 68 L C 2.994 179.644 176.870 -0.367 0.000 1.092 68 L CA 3.357 57.705 54.840 -0.820 0.000 0.759 68 L CB -0.688 41.201 42.059 -0.284 0.000 0.903 68 L HN 1.575 nan 8.230 nan 0.000 0.435 69 A N -1.534 121.142 122.820 -0.240 0.000 2.121 69 A HA -0.126 4.191 4.320 -0.005 0.000 0.218 69 A C 1.866 179.387 177.584 -0.106 0.000 1.154 69 A CA 1.118 53.083 52.037 -0.121 0.000 0.679 69 A CB -0.332 18.621 19.000 -0.078 0.000 0.795 69 A HN 0.577 nan 8.150 nan 0.000 0.458 70 Q N -0.170 119.531 119.800 -0.165 0.000 2.220 70 Q HA 0.078 4.414 4.340 -0.005 0.000 0.205 70 Q C -0.639 175.302 176.000 -0.098 0.000 0.865 70 Q CA 0.147 55.886 55.803 -0.106 0.000 0.960 70 Q CB 0.171 28.845 28.738 -0.107 0.000 1.097 70 Q HN 0.625 nan 8.270 nan 0.000 0.493 71 D N 0.017 120.350 120.400 -0.111 0.000 2.911 71 D HA -0.236 4.401 4.640 -0.005 0.000 0.227 71 D C -0.769 175.570 176.300 0.065 0.000 1.164 71 D CA 0.528 54.534 54.000 0.011 0.000 0.782 71 D CB -1.211 39.672 40.800 0.138 0.000 1.094 71 D HN 0.353 nan 8.370 nan 0.000 0.425 72 Y N -3.373 116.928 120.300 0.002 0.000 3.589 72 Y HA -0.270 4.279 4.550 -0.002 0.000 0.218 72 Y C 0.012 175.882 175.900 -0.051 0.000 1.234 72 Y CA 0.579 58.663 58.100 -0.025 0.000 1.576 72 Y CB -1.587 36.865 38.460 -0.013 0.000 1.487 72 Y HN 0.110 nan 8.280 nan 0.000 0.616 73 V N 0.352 120.253 119.914 -0.021 0.000 2.569 73 V HA 0.210 4.327 4.120 -0.005 0.000 0.301 73 V C 0.188 176.224 176.094 -0.098 0.000 1.044 73 V CA -1.894 60.333 62.300 -0.121 0.000 0.874 73 V CB 2.022 33.594 31.823 -0.418 0.000 1.002 73 V HN 0.174 nan 8.190 nan 0.000 0.424 74 K N 3.894 124.264 120.400 -0.051 0.000 2.453 74 K HA 0.355 4.672 4.320 -0.005 0.000 0.280 74 K C 0.481 177.058 176.600 -0.039 0.000 1.045 74 K CA 0.128 56.395 56.287 -0.034 0.000 1.059 74 K CB 0.563 33.053 32.500 -0.017 0.000 0.901 74 K HN 0.921 nan 8.250 nan 0.000 0.475 75 A N 3.737 126.541 122.820 -0.026 0.000 2.540 75 A HA 0.312 4.629 4.320 -0.005 0.000 0.239 75 A C 1.227 178.815 177.584 0.007 0.000 1.061 75 A CA 0.559 52.593 52.037 -0.005 0.000 0.758 75 A CB -0.403 18.599 19.000 0.004 0.000 0.991 75 A HN 1.230 nan 8.150 nan 0.000 0.502 76 G N 1.769 110.584 108.800 0.025 0.000 2.203 76 G HA2 -0.241 3.716 3.960 -0.005 0.000 0.263 76 G HA3 -0.241 3.716 3.960 -0.005 0.000 0.263 76 G C 0.109 175.020 174.900 0.020 0.000 1.012 76 G CA 0.500 45.617 45.100 0.028 0.000 0.749 76 G HN 1.134 nan 8.290 nan 0.000 0.512 77 D N 0.604 121.010 120.400 0.011 0.000 2.472 77 D HA 0.258 4.894 4.640 -0.005 0.000 0.248 77 D C 2.012 178.322 176.300 0.017 0.000 1.174 77 D CA 0.860 54.863 54.000 0.005 0.000 0.883 77 D CB 0.635 41.430 40.800 -0.009 0.000 1.149 77 D HN 0.365 nan 8.370 nan 0.000 0.488 78 T N 1.447 116.010 114.554 0.015 0.000 3.067 78 T HA -0.012 4.335 4.350 -0.005 0.000 0.261 78 T C 1.554 176.266 174.700 0.020 0.000 1.110 78 T CA 0.330 62.441 62.100 0.019 0.000 1.113 78 T CB 0.025 68.903 68.868 0.017 0.000 0.917 78 T HN 0.385 nan 8.240 nan 0.000 0.499 79 R N 0.906 121.416 120.500 0.017 0.000 2.323 79 R HA 0.244 4.581 4.340 -0.005 0.000 0.198 79 R C -0.129 176.185 176.300 0.025 0.000 0.988 79 R CA 0.014 56.127 56.100 0.022 0.000 1.041 79 R CB -0.080 30.230 30.300 0.017 0.000 0.926 79 R HN 0.283 nan 8.270 nan 0.000 0.476 80 V N 1.598 121.522 119.914 0.017 0.000 2.350 80 V HA 0.116 4.233 4.120 -0.005 0.000 0.276 80 V C 1.281 177.369 176.094 -0.010 0.000 1.028 80 V CA -0.270 62.031 62.300 0.002 0.000 0.860 80 V CB 1.374 33.205 31.823 0.013 0.000 0.990 80 V HN 0.125 nan 8.190 nan 0.000 0.453 81 I N 3.615 124.138 120.570 -0.078 0.000 2.233 81 I HA 0.133 4.300 4.170 -0.005 0.000 0.243 81 I C 1.119 177.147 176.117 -0.149 0.000 1.093 81 I CA 1.549 62.762 61.300 -0.145 0.000 1.380 81 I CB 0.099 37.927 38.000 -0.287 0.000 1.067 81 I HN 0.724 nan 8.210 nan 0.000 0.413 82 A N -0.770 121.952 122.820 -0.163 0.000 2.612 82 A HA 0.704 5.021 4.320 -0.005 0.000 0.293 82 A C -1.419 176.222 177.584 0.094 0.000 1.075 82 A CA -0.457 51.559 52.037 -0.035 0.000 0.680 82 A CB 0.942 19.889 19.000 -0.089 0.000 1.279 82 A HN 0.470 nan 8.150 nan 0.000 0.411 83 H N -1.691 117.445 119.070 0.110 0.000 3.037 83 H HA 0.760 5.312 4.556 -0.006 0.000 0.336 83 H C -0.296 175.147 175.328 0.191 0.000 1.323 83 H CA -0.099 56.035 56.048 0.144 0.000 1.159 83 H CB 0.840 30.623 29.762 0.035 0.000 1.882 83 H HN 0.960 nan 8.280 nan 0.000 0.535 84 T N -0.849 113.870 114.554 0.275 0.000 2.880 84 T HA 0.469 4.816 4.350 -0.005 0.000 0.279 84 T C 0.095 174.978 174.700 0.305 0.000 0.990 84 T CA -1.176 61.035 62.100 0.186 0.000 0.938 84 T CB 1.117 70.117 68.868 0.220 0.000 1.206 84 T HN 0.620 nan 8.240 nan 0.000 0.573 85 K N -0.083 120.445 120.400 0.212 0.000 2.117 85 K HA 0.507 4.824 4.320 -0.005 0.000 0.240 85 K C -0.538 176.209 176.600 0.245 0.000 1.031 85 K CA -0.774 55.646 56.287 0.221 0.000 0.909 85 K CB 0.958 33.545 32.500 0.146 0.000 1.097 85 K HN 0.336 nan 8.250 nan 0.000 0.492 86 V N 3.177 123.230 119.914 0.232 0.000 2.461 86 V HA 0.202 4.319 4.120 -0.005 0.000 0.275 86 V C 0.282 176.501 176.094 0.209 0.000 1.047 86 V CA -0.272 62.191 62.300 0.270 0.000 0.955 86 V CB 0.295 32.320 31.823 0.337 0.000 0.988 86 V HN 0.550 nan 8.190 nan 0.000 0.471 87 I N 2.303 123.002 120.570 0.216 0.000 2.910 87 I HA 1.013 5.180 4.170 -0.005 0.000 0.310 87 I C 0.381 176.589 176.117 0.152 0.000 1.043 87 I CA -0.643 60.758 61.300 0.169 0.000 1.053 87 I CB 2.185 40.295 38.000 0.183 0.000 1.242 87 I HN 0.576 nan 8.210 nan 0.000 0.452 88 G N 1.242 110.056 108.800 0.024 0.000 2.601 88 G HA2 0.581 4.538 3.960 -0.005 0.000 0.317 88 G HA3 0.581 4.538 3.960 -0.005 0.000 0.317 88 G C -0.177 174.421 174.900 -0.504 0.000 1.246 88 G CA -0.817 44.167 45.100 -0.192 0.000 1.012 88 G HN 1.027 nan 8.290 nan 0.000 0.494 89 G N -1.768 106.498 108.800 -0.891 0.000 2.321 89 G HA2 0.476 4.433 3.960 -0.005 0.000 0.237 89 G HA3 0.476 4.433 3.960 -0.005 0.000 0.237 89 G C 1.274 176.021 174.900 -0.255 0.000 1.282 89 G CA 0.888 45.542 45.100 -0.743 0.000 0.886 89 G HN 2.021 nan 8.290 nan 0.000 0.528 90 G N 1.356 110.095 108.800 -0.102 0.000 2.199 90 G HA2 -0.229 3.727 3.960 -0.005 0.000 0.254 90 G HA3 -0.229 3.727 3.960 -0.005 0.000 0.254 90 G C 0.316 175.217 174.900 0.001 0.000 0.982 90 G CA 0.727 45.810 45.100 -0.029 0.000 0.632 90 G HN 0.804 nan 8.290 nan 0.000 0.529 91 E N -0.053 120.156 120.200 0.015 0.000 2.284 91 E HA 0.730 5.076 4.350 -0.005 0.000 0.255 91 E C 0.176 176.829 176.600 0.090 0.000 1.052 91 E CA -0.136 56.291 56.400 0.046 0.000 0.904 91 E CB 1.728 31.453 29.700 0.043 0.000 1.217 91 E HN 0.672 nan 8.360 nan 0.000 0.438 92 S N 0.002 115.749 115.700 0.079 0.000 2.588 92 S HA 0.587 5.054 4.470 -0.005 0.000 0.269 92 S C -1.554 173.094 174.600 0.080 0.000 1.157 92 S CA -0.982 57.270 58.200 0.087 0.000 0.824 92 S CB 2.267 65.500 63.200 0.055 0.000 1.126 92 S HN 0.496 nan 8.310 nan 0.000 0.464 93 D N -0.681 119.769 120.400 0.082 0.000 2.609 93 D HA 0.745 5.382 4.640 -0.005 0.000 0.239 93 D C -1.422 174.903 176.300 0.041 0.000 1.229 93 D CA -0.047 53.993 54.000 0.068 0.000 0.808 93 D CB 2.481 43.333 40.800 0.087 0.000 1.448 93 D HN 0.598 nan 8.370 nan 0.000 0.433 94 S N 0.046 115.754 115.700 0.014 0.000 2.569 94 S HA 0.751 5.217 4.470 -0.005 0.000 0.280 94 S C -1.539 173.007 174.600 -0.090 0.000 1.111 94 S CA -0.702 57.457 58.200 -0.069 0.000 0.887 94 S CB 1.948 65.148 63.200 0.000 0.000 1.095 94 S HN 0.394 nan 8.310 nan 0.000 0.476 95 V N 2.075 121.898 119.914 -0.151 0.000 2.841 95 V HA 0.760 4.877 4.120 -0.005 0.000 0.310 95 V C -1.136 174.916 176.094 -0.070 0.000 1.090 95 V CA -0.079 62.185 62.300 -0.059 0.000 0.930 95 V CB 2.252 34.095 31.823 0.034 0.000 1.014 95 V HN 0.906 nan 8.190 nan 0.000 0.425 96 T N 7.560 122.098 114.554 -0.026 0.000 2.807 96 T HA 0.754 5.100 4.350 -0.005 0.000 0.279 96 T C -0.864 173.865 174.700 0.049 0.000 0.993 96 T CA -0.095 61.951 62.100 -0.091 0.000 0.970 96 T CB 0.956 69.749 68.868 -0.123 0.000 0.950 96 T HN 0.716 nan 8.240 nan 0.000 0.441 97 F N 0.003 119.957 119.950 0.008 0.000 2.620 97 F HA 0.773 5.297 4.527 -0.005 0.000 0.320 97 F C -0.600 175.221 175.800 0.036 0.000 1.069 97 F CA -1.592 56.426 58.000 0.030 0.000 0.953 97 F CB 0.857 39.890 39.000 0.056 0.000 1.322 97 F HN 0.286 nan 8.300 nan 0.000 0.479 98 D N 1.047 121.559 120.400 0.187 0.000 2.295 98 D HA 0.209 4.846 4.640 -0.005 0.000 0.248 98 D C 0.925 177.318 176.300 0.155 0.000 1.154 98 D CA -0.256 53.793 54.000 0.082 0.000 0.857 98 D CB 1.867 42.713 40.800 0.077 0.000 1.117 98 D HN 0.432 nan 8.370 nan 0.000 0.468 99 V N 3.461 123.393 119.914 0.030 0.000 2.568 99 V HA -0.237 3.879 4.120 -0.005 0.000 0.253 99 V C 2.406 178.542 176.094 0.070 0.000 1.072 99 V CA 2.024 64.359 62.300 0.058 0.000 1.084 99 V CB -0.875 30.938 31.823 -0.016 0.000 0.676 99 V HN 0.754 nan 8.190 nan 0.000 0.469 100 S N -0.181 115.554 115.700 0.057 0.000 2.493 100 S HA -0.207 4.260 4.470 -0.005 0.000 0.243 100 S C 1.803 176.436 174.600 0.055 0.000 0.991 100 S CA 1.192 59.421 58.200 0.048 0.000 0.957 100 S CB -0.453 62.771 63.200 0.039 0.000 0.756 100 S HN 0.656 nan 8.310 nan 0.000 0.521 101 K N 0.362 120.805 120.400 0.072 0.000 2.288 101 K HA 0.183 4.500 4.320 -0.005 0.000 0.201 101 K C 0.353 176.951 176.600 -0.003 0.000 1.048 101 K CA 0.414 56.728 56.287 0.044 0.000 0.956 101 K CB -0.204 32.328 32.500 0.054 0.000 0.746 101 K HN 0.482 nan 8.250 nan 0.000 0.461 102 L N 1.247 122.455 121.223 -0.024 0.000 2.343 102 L HA 0.225 4.562 4.340 -0.005 0.000 0.275 102 L C 0.449 177.374 176.870 0.092 0.000 1.056 102 L CA -0.778 54.014 54.840 -0.080 0.000 0.804 102 L CB 1.337 43.294 42.059 -0.171 0.000 1.203 102 L HN -0.042 nan 8.230 nan 0.000 0.440 103 T N -0.454 114.242 114.554 0.237 0.000 2.823 103 T HA 0.546 4.893 4.350 -0.005 0.000 0.279 103 T C -2.576 172.231 174.700 0.179 0.000 0.998 103 T CA -2.175 60.029 62.100 0.172 0.000 0.994 103 T CB 1.667 70.624 68.868 0.148 0.000 0.960 103 T HN 0.245 nan 8.240 nan 0.000 0.448 104 P HA 0.253 nan 4.420 nan 0.000 0.266 104 P C 1.247 178.592 177.300 0.074 0.000 1.193 104 P CA 1.066 64.217 63.100 0.085 0.000 0.770 104 P CB 0.060 31.792 31.700 0.053 0.000 0.836 105 G N 0.312 109.151 108.800 0.064 0.000 2.189 105 G HA2 -0.281 3.676 3.960 -0.005 0.000 0.267 105 G HA3 -0.281 3.676 3.960 -0.005 0.000 0.267 105 G C 0.217 175.122 174.900 0.009 0.000 0.975 105 G CA 0.111 45.231 45.100 0.034 0.000 0.644 105 G HN 0.633 nan 8.290 nan 0.000 0.537 106 E N 0.253 120.468 120.200 0.025 0.000 2.248 106 E HA 0.677 5.023 4.350 -0.005 0.000 0.272 106 E C 0.119 176.573 176.600 -0.244 0.000 1.008 106 E CA -0.040 56.274 56.400 -0.143 0.000 0.856 106 E CB 1.361 30.915 29.700 -0.242 0.000 1.120 106 E HN 0.602 nan 8.360 nan 0.000 0.397 107 A N 3.074 125.652 122.820 -0.403 0.000 2.342 107 A HA 0.543 4.860 4.320 -0.005 0.000 0.323 107 A C -1.678 175.573 177.584 -0.556 0.000 1.125 107 A CA -0.474 51.384 52.037 -0.300 0.000 0.785 107 A CB 0.453 19.399 19.000 -0.090 0.000 1.221 107 A HN 0.515 nan 8.150 nan 0.000 0.463 108 Y N 0.651 120.955 120.300 0.008 0.000 2.409 108 Y HA 0.610 5.156 4.550 -0.007 0.000 0.339 108 Y C 0.585 176.489 175.900 0.006 0.000 1.033 108 Y CA -0.408 57.696 58.100 0.007 0.000 1.094 108 Y CB 2.154 40.623 38.460 0.014 0.000 1.210 108 Y HN 0.834 nan 8.280 nan 0.000 0.456 109 A N 3.089 126.009 122.820 0.167 0.000 2.317 109 A HA 0.738 5.055 4.320 -0.005 0.000 0.327 109 A C -1.623 176.035 177.584 0.125 0.000 1.178 109 A CA -0.619 51.479 52.037 0.102 0.000 0.817 109 A CB 0.110 19.184 19.000 0.123 0.000 1.189 109 A HN 0.701 nan 8.150 nan 0.000 0.489 110 Y N 0.138 120.455 120.300 0.029 0.000 2.446 110 Y HA 0.852 5.406 4.550 0.007 0.000 0.345 110 Y C -0.794 175.106 175.900 -0.001 0.000 0.984 110 Y CA -2.248 55.615 58.100 -0.393 0.000 1.058 110 Y CB 0.963 38.967 38.460 -0.760 0.000 1.220 110 Y HN 0.809 nan 8.280 nan 0.000 0.455 111 F N -0.260 119.714 119.950 0.039 0.000 2.817 111 F HA 0.594 5.117 4.527 -0.007 0.000 0.317 111 F C -1.619 174.389 175.800 0.347 0.000 1.168 111 F CA -2.025 56.152 58.000 0.294 0.000 0.911 111 F CB 0.565 39.674 39.000 0.182 0.000 1.337 111 F HN 0.814 nan 8.300 nan 0.000 0.464 112 C N 1.981 121.608 119.300 0.545 0.000 2.273 112 C HA 0.618 5.075 4.460 -0.005 0.000 0.328 112 C C 1.371 176.676 174.990 0.525 0.000 1.275 112 C CA 0.410 59.682 59.018 0.424 0.000 1.704 112 C CB 0.010 27.925 27.740 0.293 0.000 2.326 112 C HN 0.972 nan 8.230 nan 0.000 0.517 113 S N 4.550 120.491 115.700 0.401 0.000 2.575 113 S HA 0.105 4.572 4.470 -0.005 0.000 0.215 113 S C 0.258 174.973 174.600 0.191 0.000 0.966 113 S CA -0.272 58.154 58.200 0.376 0.000 0.911 113 S CB -0.338 63.038 63.200 0.293 0.000 0.780 113 S HN 0.796 nan 8.310 nan 0.000 0.514 114 F N 3.986 123.917 119.950 -0.032 0.000 2.563 114 F HA 0.321 4.843 4.527 -0.009 0.000 0.363 114 F C -2.433 173.066 175.800 -0.502 0.000 1.123 114 F CA -2.062 55.668 58.000 -0.450 0.000 1.307 114 F CB 0.035 38.700 39.000 -0.559 0.000 1.115 114 F HN -0.003 nan 8.300 nan 0.000 0.592 115 P HA 0.010 nan 4.420 nan 0.000 0.257 115 P C 0.463 177.713 177.300 -0.084 0.000 1.153 115 P CA 2.006 64.799 63.100 -0.512 0.000 0.762 115 P CB 0.020 31.304 31.700 -0.692 0.000 0.743 116 G N 2.499 111.329 108.800 0.050 0.000 2.189 116 G HA2 -0.355 3.601 3.960 -0.005 0.000 0.267 116 G HA3 -0.355 3.601 3.960 -0.005 0.000 0.267 116 G C 1.029 175.982 174.900 0.088 0.000 0.975 116 G CA 0.419 45.536 45.100 0.027 0.000 0.644 116 G HN 0.706 nan 8.290 nan 0.000 0.537 117 H N -0.969 118.129 119.070 0.047 0.000 2.512 117 H HA 0.003 4.558 4.556 -0.002 0.000 0.279 117 H C 2.462 177.789 175.328 -0.003 0.000 0.999 117 H CA 0.599 56.673 56.048 0.043 0.000 1.283 117 H CB -0.054 29.829 29.762 0.201 0.000 1.421 117 H HN 0.810 nan 8.280 nan 0.000 0.554 118 W N 1.330 122.756 121.300 0.210 0.000 2.364 118 W HA -0.081 4.574 4.660 -0.007 0.000 0.281 118 W C 1.692 178.232 176.519 0.035 0.000 1.219 118 W CA 0.832 58.258 57.345 0.135 0.000 1.220 118 W CB -0.719 28.757 29.460 0.027 0.000 1.127 118 W HN 0.048 nan 8.180 nan 0.000 0.556 119 A N 0.916 123.299 122.820 -0.729 0.000 2.014 119 A HA -0.023 4.294 4.320 -0.005 0.000 0.218 119 A C 2.144 179.571 177.584 -0.261 0.000 1.163 119 A CA 1.674 53.290 52.037 -0.702 0.000 0.652 119 A CB -0.508 17.921 19.000 -0.952 0.000 0.808 119 A HN 0.390 nan 8.150 nan 0.000 0.449 120 M N -1.923 117.564 119.600 -0.188 0.000 2.379 120 M HA 0.334 4.811 4.480 -0.005 0.000 0.265 120 M C -0.168 176.085 176.300 -0.079 0.000 1.095 120 M CA 0.322 55.545 55.300 -0.128 0.000 1.075 120 M CB 0.529 33.028 32.600 -0.167 0.000 1.443 120 M HN 0.211 nan 8.290 nan 0.000 0.519 121 M N 1.735 121.304 119.600 -0.053 0.000 2.268 121 M HA 0.355 4.832 4.480 -0.005 0.000 0.340 121 M C -0.592 175.869 176.300 0.269 0.000 1.099 121 M CA -0.187 55.063 55.300 -0.082 0.000 1.053 121 M CB 0.800 33.109 32.600 -0.484 0.000 1.284 121 M HN -0.188 nan 8.290 nan 0.000 0.410 122 K N 1.601 122.187 120.400 0.310 0.000 2.551 122 K HA 0.857 5.174 4.320 -0.005 0.000 0.269 122 K C -1.525 175.057 176.600 -0.029 0.000 0.949 122 K CA -0.265 56.162 56.287 0.234 0.000 0.849 122 K CB 2.788 35.384 32.500 0.160 0.000 1.411 122 K HN 0.697 nan 8.250 nan 0.000 0.432 123 G N 0.368 108.821 108.800 -0.577 0.000 2.721 123 G HA2 0.519 4.476 3.960 -0.005 0.000 0.296 123 G HA3 0.519 4.476 3.960 -0.005 0.000 0.296 123 G C -1.493 172.896 174.900 -0.853 0.000 1.383 123 G CA -0.321 44.238 45.100 -0.902 0.000 0.788 123 G HN 0.378 nan 8.290 nan 0.000 0.500 124 T N 0.239 114.542 114.554 -0.417 0.000 2.863 124 T HA 0.632 4.979 4.350 -0.005 0.000 0.285 124 T C -0.847 173.972 174.700 0.199 0.000 1.009 124 T CA -0.265 61.785 62.100 -0.083 0.000 0.989 124 T CB 1.538 70.401 68.868 -0.008 0.000 1.004 124 T HN 0.535 nan 8.240 nan 0.000 0.455 125 L N 3.688 125.075 121.223 0.275 0.000 2.362 125 L HA 0.799 5.135 4.340 -0.005 0.000 0.271 125 L C -1.086 175.932 176.870 0.248 0.000 1.002 125 L CA -0.644 54.391 54.840 0.326 0.000 0.818 125 L CB 1.245 43.546 42.059 0.404 0.000 1.298 125 L HN 0.690 nan 8.230 nan 0.000 0.420 126 K N 4.267 124.763 120.400 0.160 0.000 2.536 126 K HA 0.452 4.769 4.320 -0.005 0.000 0.269 126 K C -1.750 174.886 176.600 0.059 0.000 0.965 126 K CA -0.968 55.409 56.287 0.149 0.000 0.860 126 K CB 2.091 34.657 32.500 0.110 0.000 1.423 126 K HN 0.530 nan 8.250 nan 0.000 0.438 127 L N 1.784 123.049 121.223 0.070 0.000 2.276 127 L HA 0.387 4.724 4.340 -0.005 0.000 0.286 127 L C -0.667 176.217 176.870 0.023 0.000 1.061 127 L CA -0.057 54.793 54.840 0.016 0.000 0.807 127 L CB 1.480 43.567 42.059 0.046 0.000 1.177 127 L HN 0.923 nan 8.230 nan 0.000 0.429 128 S N 3.175 118.879 115.700 0.006 0.000 2.596 128 S HA 0.639 5.105 4.470 -0.005 0.000 0.270 128 S C -1.278 173.330 174.600 0.014 0.000 1.155 128 S CA -0.772 57.438 58.200 0.016 0.000 0.827 128 S CB 1.902 65.116 63.200 0.022 0.000 1.130 128 S HN 0.837 nan 8.310 nan 0.000 0.467 129 N N 0.000 118.710 118.700 0.017 0.000 1.763 129 N HA 0.000 4.737 4.740 -0.005 0.000 0.220 129 N CA 0.000 53.060 53.050 0.017 0.000 0.885 129 N CB 0.000 38.496 38.487 0.015 0.000 1.341 129 N HN 0.000 nan 8.380 nan 0.000 0.667