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 19gs_1_B DATA FIRST_RESID 2 DATA SEQUENCE PYTVVYFPVR GRCAALRMLL ADQGQSWKEE VVTVETWQEG SLKASCLYGQ DATA SEQUENCE LPKFQDGDLT LYQSNTILRH LGRTLGLYGK DQQEAALVDM VNDGVEDLRC DATA SEQUENCE KYISLIYTNY EAGKDDYVKA LPGQLKPFET LLSQNQGGKT FIVGDQISFA DATA SEQUENCE DYNLLDLLLI HEVLAPGCLD AFPLLSAYVG RLSARPKLKA FLASPEYVNL DATA SEQUENCE PINGNGKQ 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.094 177.300 -0.343 0.000 1.155 2 P CA 0.000 62.903 63.100 -0.329 0.000 0.800 2 P CB 0.000 31.595 31.700 -0.175 0.000 0.726 3 Y N -0.380 119.892 120.300 -0.048 0.000 2.387 3 Y HA 0.677 5.229 4.550 0.004 0.000 0.336 3 Y C 0.321 176.116 175.900 -0.175 0.000 1.067 3 Y CA -0.187 57.795 58.100 -0.196 0.000 1.114 3 Y CB 2.108 40.576 38.460 0.013 0.000 1.208 3 Y HN 0.103 nan 8.280 nan 0.000 0.458 4 T N 2.796 117.190 114.554 -0.267 0.000 2.928 4 T HA 0.468 4.821 4.350 0.004 0.000 0.296 4 T C -1.265 173.310 174.700 -0.209 0.000 1.000 4 T CA -0.722 61.304 62.100 -0.124 0.000 0.989 4 T CB 1.238 70.035 68.868 -0.118 0.000 1.005 4 T HN 0.530 nan 8.240 nan 0.000 0.442 5 V N 2.840 122.803 119.914 0.081 0.000 2.448 5 V HA 0.822 4.944 4.120 0.004 0.000 0.295 5 V C -0.861 175.305 176.094 0.120 0.000 1.025 5 V CA -0.545 61.843 62.300 0.147 0.000 0.859 5 V CB 1.369 33.321 31.823 0.216 0.000 0.988 5 V HN 0.648 nan 8.190 nan 0.000 0.431 6 V N 7.966 127.924 119.914 0.073 0.000 2.347 6 V HA 0.626 4.749 4.120 0.004 0.000 0.280 6 V C -0.518 175.619 176.094 0.072 0.000 1.021 6 V CA -0.254 62.077 62.300 0.052 0.000 0.847 6 V CB 0.685 32.519 31.823 0.018 0.000 0.990 6 V HN 0.971 nan 8.190 nan 0.000 0.444 7 Y N 4.372 124.570 120.300 -0.170 0.000 2.725 7 Y HA 0.628 5.180 4.550 0.003 0.000 0.333 7 Y C -0.766 174.950 175.900 -0.306 0.000 1.242 7 Y CA -1.952 55.959 58.100 -0.315 0.000 1.059 7 Y CB 1.473 39.869 38.460 -0.106 0.000 1.306 7 Y HN 0.476 nan 8.280 nan 0.000 0.454 8 F N 3.594 123.116 119.950 -0.715 0.000 2.440 8 F HA 0.361 4.890 4.527 0.003 0.000 0.323 8 F C -1.708 173.908 175.800 -0.307 0.000 1.192 8 F CA -1.945 55.728 58.000 -0.545 0.000 1.252 8 F CB -0.049 38.517 39.000 -0.723 0.000 1.214 8 F HN 0.182 nan 8.300 nan 0.000 0.578 9 P HA 0.161 nan 4.420 nan 0.000 0.230 9 P C -0.953 176.371 177.300 0.041 0.000 1.791 9 P CA 0.222 63.353 63.100 0.053 0.000 1.020 9 P CB -0.055 31.669 31.700 0.041 0.000 1.977 10 V N -0.453 119.509 119.914 0.080 0.000 3.188 10 V HA 0.475 4.597 4.120 0.004 0.000 0.305 10 V C 1.121 177.361 176.094 0.243 0.000 1.232 10 V CA -1.141 61.220 62.300 0.101 0.000 1.043 10 V CB 2.450 34.311 31.823 0.064 0.000 1.068 10 V HN -0.008 nan 8.190 nan 0.000 0.439 11 R N 1.450 122.045 120.500 0.158 0.000 2.051 11 R HA 0.317 4.659 4.340 0.004 0.000 0.225 11 R C 1.744 178.206 176.300 0.271 0.000 1.155 11 R CA 1.290 57.483 56.100 0.156 0.000 0.945 11 R CB -0.851 29.441 30.300 -0.014 0.000 0.840 11 R HN 1.466 nan 8.270 nan 0.000 0.432 12 G N 1.348 110.303 108.800 0.258 0.000 2.684 12 G HA2 -0.416 3.546 3.960 0.004 0.000 0.342 12 G HA3 -0.416 3.546 3.960 0.004 0.000 0.342 12 G C 0.565 175.570 174.900 0.175 0.000 1.316 12 G CA 0.975 46.256 45.100 0.302 0.000 0.994 12 G HN 0.407 nan 8.290 nan 0.000 0.541 13 R N -0.790 119.790 120.500 0.133 0.000 2.323 13 R HA 0.213 4.555 4.340 0.004 0.000 0.198 13 R C 1.909 178.065 176.300 -0.239 0.000 0.988 13 R CA 0.678 56.753 56.100 -0.042 0.000 1.041 13 R CB -0.367 29.928 30.300 -0.009 0.000 0.926 13 R HN 0.391 nan 8.270 nan 0.000 0.476 14 C N -1.030 118.071 119.300 -0.332 0.000 3.065 14 C HA 0.289 4.751 4.460 0.004 0.000 0.285 14 C C 2.464 177.384 174.990 -0.116 0.000 1.257 14 C CA -0.111 58.699 59.018 -0.346 0.000 1.691 14 C CB 0.081 27.511 27.740 -0.516 0.000 2.089 14 C HN 0.557 nan 8.230 nan 0.000 0.630 15 A N 1.296 124.122 122.820 0.010 0.000 1.883 15 A HA -0.059 4.263 4.320 0.004 0.000 0.217 15 A C 2.355 179.987 177.584 0.080 0.000 1.186 15 A CA 2.301 54.423 52.037 0.142 0.000 0.624 15 A CB -0.923 18.188 19.000 0.185 0.000 0.822 15 A HN 0.556 nan 8.150 nan 0.000 0.444 16 A N 0.173 122.996 122.820 0.005 0.000 1.877 16 A HA -0.010 4.312 4.320 0.004 0.000 0.216 16 A C 2.152 179.626 177.584 -0.184 0.000 1.186 16 A CA 1.789 53.811 52.037 -0.024 0.000 0.620 16 A CB -0.873 18.129 19.000 0.004 0.000 0.822 16 A HN 1.093 nan 8.150 nan 0.000 0.443 17 L N -2.010 119.048 121.223 -0.274 0.000 2.201 17 L HA 0.017 4.359 4.340 0.004 0.000 0.212 17 L C 2.172 178.668 176.870 -0.623 0.000 1.105 17 L CA 1.923 56.488 54.840 -0.458 0.000 0.775 17 L CB -0.603 41.152 42.059 -0.507 0.000 0.913 17 L HN 0.169 nan 8.230 nan 0.000 0.440 18 R N -0.214 119.973 120.500 -0.521 0.000 2.075 18 R HA 0.051 4.393 4.340 0.004 0.000 0.232 18 R C 2.320 178.102 176.300 -0.863 0.000 1.126 18 R CA 1.892 57.561 56.100 -0.719 0.000 0.963 18 R CB -0.445 29.776 30.300 -0.132 0.000 0.858 18 R HN 0.389 nan 8.270 nan 0.000 0.435 19 M N 0.464 119.751 119.600 -0.522 0.000 2.149 19 M HA -0.191 4.292 4.480 0.004 0.000 0.261 19 M C 2.346 178.234 176.300 -0.687 0.000 1.064 19 M CA 1.495 56.519 55.300 -0.461 0.000 1.102 19 M CB -0.317 32.258 32.600 -0.041 0.000 1.369 19 M HN 0.236 nan 8.290 nan 0.000 0.408 20 L N 0.587 121.230 121.223 -0.968 0.000 1.994 20 L HA -0.238 4.104 4.340 0.004 0.000 0.208 20 L C 2.264 178.637 176.870 -0.828 0.000 1.071 20 L CA 1.505 55.495 54.840 -1.417 0.000 0.745 20 L CB -0.235 41.172 42.059 -1.087 0.000 0.892 20 L HN 0.249 nan 8.230 nan 0.000 0.431 21 L N -0.346 120.418 121.223 -0.765 0.000 2.046 21 L HA -0.219 4.123 4.340 0.004 0.000 0.208 21 L C 2.813 179.514 176.870 -0.281 0.000 1.077 21 L CA 1.230 55.722 54.840 -0.580 0.000 0.747 21 L CB -0.805 40.681 42.059 -0.955 0.000 0.896 21 L HN 0.395 nan 8.230 nan 0.000 0.432 22 A N -0.147 122.451 122.820 -0.369 0.000 1.858 22 A HA -0.295 4.028 4.320 0.004 0.000 0.216 22 A C 2.001 179.543 177.584 -0.071 0.000 1.190 22 A CA 2.165 54.138 52.037 -0.108 0.000 0.617 22 A CB -0.731 17.976 19.000 -0.488 0.000 0.827 22 A HN 0.420 nan 8.150 nan 0.000 0.443 23 D N -1.069 119.243 120.400 -0.147 0.000 2.218 23 D HA -0.109 4.533 4.640 0.004 0.000 0.204 23 D C 1.716 178.018 176.300 0.003 0.000 0.976 23 D CA 0.949 54.942 54.000 -0.011 0.000 0.853 23 D CB -0.012 40.856 40.800 0.113 0.000 0.939 23 D HN 0.305 nan 8.370 nan 0.000 0.481 24 Q N -0.557 119.203 119.800 -0.066 0.000 2.365 24 Q HA 0.199 4.541 4.340 0.004 0.000 0.203 24 Q C 1.166 177.177 176.000 0.019 0.000 0.929 24 Q CA 0.624 56.413 55.803 -0.024 0.000 0.948 24 Q CB 0.438 29.130 28.738 -0.077 0.000 1.043 24 Q HN 0.377 nan 8.270 nan 0.000 0.505 25 G N 1.511 110.334 108.800 0.039 0.000 2.221 25 G HA2 -0.235 3.727 3.960 0.004 0.000 0.265 25 G HA3 -0.235 3.727 3.960 0.004 0.000 0.265 25 G C 0.010 174.973 174.900 0.106 0.000 1.041 25 G CA 0.145 45.288 45.100 0.071 0.000 0.807 25 G HN 0.196 nan 8.290 nan 0.000 0.502 26 Q N 0.113 120.000 119.800 0.145 0.000 2.214 26 Q HA 0.615 4.957 4.340 0.004 0.000 0.251 26 Q C 0.388 176.609 176.000 0.368 0.000 0.936 26 Q CA 0.037 55.983 55.803 0.238 0.000 0.894 26 Q CB 1.806 30.694 28.738 0.250 0.000 1.252 26 Q HN 0.610 nan 8.270 nan 0.000 0.448 27 S N 0.881 116.785 115.700 0.341 0.000 2.509 27 S HA 0.796 5.269 4.470 0.004 0.000 0.297 27 S C -0.742 174.147 174.600 0.482 0.000 1.118 27 S CA -0.878 57.499 58.200 0.295 0.000 1.074 27 S CB 0.871 64.134 63.200 0.105 0.000 1.038 27 S HN 0.649 nan 8.310 nan 0.000 0.498 28 W N 0.908 122.275 121.300 0.112 0.000 3.118 28 W HA 0.788 5.450 4.660 0.004 0.000 0.328 28 W C -1.412 175.146 176.519 0.066 0.000 1.239 28 W CA -1.086 56.333 57.345 0.124 0.000 1.176 28 W CB 0.968 30.523 29.460 0.158 0.000 1.433 28 W HN 0.678 nan 8.180 nan 0.000 0.562 29 K N 1.614 122.135 120.400 0.202 0.000 2.164 29 K HA 0.399 4.721 4.320 0.004 0.000 0.258 29 K C -0.709 175.996 176.600 0.175 0.000 0.951 29 K CA -0.173 56.146 56.287 0.053 0.000 0.844 29 K CB 1.524 34.043 32.500 0.032 0.000 1.099 29 K HN 0.438 nan 8.250 nan 0.000 0.435 30 E N 3.035 123.292 120.200 0.095 0.000 2.151 30 E HA 0.185 4.537 4.350 0.004 0.000 0.275 30 E C -0.828 175.832 176.600 0.100 0.000 0.936 30 E CA -0.559 55.943 56.400 0.171 0.000 0.777 30 E CB 1.664 31.468 29.700 0.173 0.000 1.108 30 E HN 0.534 nan 8.360 nan 0.000 0.401 31 E N 2.361 122.621 120.200 0.101 0.000 2.141 31 E HA 0.243 4.596 4.350 0.004 0.000 0.259 31 E C -0.653 175.984 176.600 0.061 0.000 0.883 31 E CA -0.620 55.817 56.400 0.063 0.000 0.744 31 E CB 1.900 31.626 29.700 0.044 0.000 1.150 31 E HN 0.174 nan 8.360 nan 0.000 0.420 32 V N 3.360 123.308 119.914 0.056 0.000 2.530 32 V HA 0.159 4.281 4.120 0.004 0.000 0.282 32 V C 0.400 176.511 176.094 0.029 0.000 1.048 32 V CA -0.540 61.787 62.300 0.046 0.000 0.997 32 V CB 1.389 33.245 31.823 0.055 0.000 0.987 32 V HN 0.306 nan 8.190 nan 0.000 0.477 33 V N 4.702 124.609 119.914 -0.011 0.000 2.398 33 V HA 0.453 4.575 4.120 0.004 0.000 0.286 33 V C 0.532 176.696 176.094 0.117 0.000 1.026 33 V CA -0.423 61.888 62.300 0.017 0.000 0.868 33 V CB 1.776 33.514 31.823 -0.143 0.000 0.982 33 V HN 1.051 nan 8.190 nan 0.000 0.443 34 T N 1.527 116.169 114.554 0.146 0.000 2.902 34 T HA 0.421 4.774 4.350 0.004 0.000 0.280 34 T C 1.129 175.960 174.700 0.218 0.000 0.992 34 T CA -0.046 62.146 62.100 0.153 0.000 1.015 34 T CB 1.850 70.781 68.868 0.104 0.000 1.044 34 T HN 0.263 nan 8.240 nan 0.000 0.520 35 V N 1.691 121.701 119.914 0.161 0.000 2.214 35 V HA -0.235 3.887 4.120 0.004 0.000 0.247 35 V C 2.492 178.701 176.094 0.193 0.000 1.051 35 V CA 2.821 65.225 62.300 0.173 0.000 1.003 35 V CB -1.119 30.754 31.823 0.084 0.000 0.635 35 V HN 1.072 nan 8.190 nan 0.000 0.447 36 E N 0.100 120.374 120.200 0.123 0.000 2.132 36 E HA -0.293 4.059 4.350 0.004 0.000 0.218 36 E C 2.169 178.843 176.600 0.123 0.000 1.058 36 E CA 2.747 59.206 56.400 0.099 0.000 0.882 36 E CB -1.171 28.571 29.700 0.070 0.000 0.774 36 E HN 0.721 nan 8.360 nan 0.000 0.467 37 T N 0.030 114.675 114.554 0.152 0.000 2.665 37 T HA -0.223 4.130 4.350 0.004 0.000 0.268 37 T C 1.317 176.163 174.700 0.244 0.000 1.035 37 T CA 1.414 63.616 62.100 0.170 0.000 1.151 37 T CB -0.512 68.462 68.868 0.177 0.000 0.862 37 T HN 0.375 nan 8.240 nan 0.000 0.438 38 W N 1.589 122.952 121.300 0.105 0.000 2.354 38 W HA -0.151 4.511 4.660 0.004 0.000 0.315 38 W C 2.321 178.893 176.519 0.089 0.000 1.206 38 W CA 1.101 58.529 57.345 0.139 0.000 1.290 38 W CB -0.258 29.365 29.460 0.272 0.000 1.152 38 W HN 0.333 nan 8.180 nan 0.000 0.489 39 Q N 0.023 119.917 119.800 0.157 0.000 2.234 39 Q HA -0.261 4.082 4.340 0.004 0.000 0.206 39 Q C 2.133 178.104 176.000 -0.048 0.000 0.980 39 Q CA 1.479 57.289 55.803 0.012 0.000 0.869 39 Q CB -0.403 28.374 28.738 0.065 0.000 0.912 39 Q HN 0.322 nan 8.270 nan 0.000 0.436 40 E N -0.536 119.655 120.200 -0.016 0.000 2.118 40 E HA -0.210 4.142 4.350 0.004 0.000 0.195 40 E C 1.335 177.882 176.600 -0.089 0.000 0.992 40 E CA 1.475 57.856 56.400 -0.031 0.000 0.804 40 E CB 0.026 29.727 29.700 0.002 0.000 0.741 40 E HN 0.497 nan 8.360 nan 0.000 0.458 41 G N -0.273 108.424 108.800 -0.171 0.000 2.279 41 G HA2 -0.372 3.590 3.960 0.004 0.000 0.223 41 G HA3 -0.372 3.590 3.960 0.004 0.000 0.223 41 G C 1.315 176.093 174.900 -0.203 0.000 1.015 41 G CA 1.164 46.121 45.100 -0.237 0.000 0.621 41 G HN 0.481 nan 8.290 nan 0.000 0.506 42 S N 0.643 116.274 115.700 -0.116 0.000 2.368 42 S HA 0.104 4.576 4.470 0.004 0.000 0.225 42 S C 2.253 176.812 174.600 -0.069 0.000 1.030 42 S CA 1.413 59.567 58.200 -0.077 0.000 0.999 42 S CB -0.354 62.825 63.200 -0.034 0.000 0.844 42 S HN 0.667 nan 8.310 nan 0.000 0.459 43 L N 1.707 122.904 121.223 -0.043 0.000 1.994 43 L HA -0.154 4.189 4.340 0.004 0.000 0.208 43 L C 2.821 179.680 176.870 -0.019 0.000 1.071 43 L CA 2.287 57.153 54.840 0.045 0.000 0.745 43 L CB -0.633 41.542 42.059 0.193 0.000 0.892 43 L HN 0.452 nan 8.230 nan 0.000 0.431 44 K N -0.096 120.085 120.400 -0.365 0.000 2.020 44 K HA -0.247 4.075 4.320 0.004 0.000 0.212 44 K C 1.930 178.399 176.600 -0.219 0.000 1.050 44 K CA 1.884 57.810 56.287 -0.601 0.000 0.929 44 K CB -0.229 31.543 32.500 -1.213 0.000 0.714 44 K HN 0.421 nan 8.250 nan 0.000 0.443 45 A N 0.702 123.399 122.820 -0.204 0.000 2.024 45 A HA -0.156 4.166 4.320 0.004 0.000 0.220 45 A C 2.034 179.566 177.584 -0.087 0.000 1.164 45 A CA 2.170 54.132 52.037 -0.125 0.000 0.643 45 A CB -0.629 18.305 19.000 -0.110 0.000 0.806 45 A HN 0.608 nan 8.150 nan 0.000 0.451 46 S N -1.973 113.693 115.700 -0.057 0.000 2.527 46 S HA 0.053 4.525 4.470 0.004 0.000 0.222 46 S C 0.591 175.161 174.600 -0.051 0.000 0.985 46 S CA 0.151 58.333 58.200 -0.029 0.000 0.921 46 S CB -0.999 62.214 63.200 0.022 0.000 0.772 46 S HN 0.427 nan 8.310 nan 0.000 0.529 47 C N 2.494 121.758 119.300 -0.059 0.000 2.514 47 C HA 0.403 4.865 4.460 0.004 0.000 0.392 47 C C 1.853 176.561 174.990 -0.469 0.000 1.294 47 C CA -0.778 58.110 59.018 -0.217 0.000 1.957 47 C CB 0.142 27.942 27.740 0.099 0.000 2.541 47 C HN 0.634 nan 8.230 nan 0.000 0.569 48 L N 3.534 124.147 121.223 -1.018 0.000 2.010 48 L HA -0.198 4.144 4.340 0.004 0.000 0.219 48 L C 1.232 177.697 176.870 -0.675 0.000 1.077 48 L CA 2.374 56.690 54.840 -0.874 0.000 0.773 48 L CB -0.534 40.844 42.059 -1.135 0.000 0.892 48 L HN 0.801 nan 8.230 nan 0.000 0.436 49 Y N -0.444 119.729 120.300 -0.211 0.000 2.681 49 Y HA 0.477 5.028 4.550 0.001 0.000 0.267 49 Y C 1.518 177.425 175.900 0.011 0.000 1.166 49 Y CA -0.244 57.822 58.100 -0.057 0.000 1.209 49 Y CB -0.177 38.281 38.460 -0.003 0.000 1.161 49 Y HN 0.255 nan 8.280 nan 0.000 0.534 50 G N 0.759 109.608 108.800 0.082 0.000 2.225 50 G HA2 -0.273 3.689 3.960 0.004 0.000 0.267 50 G HA3 -0.273 3.689 3.960 0.004 0.000 0.267 50 G C -0.065 175.064 174.900 0.381 0.000 1.024 50 G CA 0.359 45.547 45.100 0.147 0.000 0.784 50 G HN 0.449 nan 8.290 nan 0.000 0.507 51 Q N -1.693 118.354 119.800 0.413 0.000 2.501 51 Q HA 0.778 5.120 4.340 0.004 0.000 0.288 51 Q C -0.248 175.977 176.000 0.376 0.000 1.051 51 Q CA -1.018 55.067 55.803 0.470 0.000 0.788 51 Q CB 1.904 30.844 28.738 0.337 0.000 1.469 51 Q HN 0.222 nan 8.270 nan 0.000 0.416 52 L N 1.503 122.830 121.223 0.174 0.000 2.313 52 L HA 0.644 4.986 4.340 0.004 0.000 0.268 52 L C -2.156 174.854 176.870 0.233 0.000 1.010 52 L CA -2.124 52.770 54.840 0.090 0.000 0.814 52 L CB 1.416 43.235 42.059 -0.401 0.000 1.304 52 L HN 0.451 nan 8.230 nan 0.000 0.441 53 P HA 0.109 nan 4.420 nan 0.000 0.272 53 P C -1.506 175.838 177.300 0.073 0.000 1.230 53 P CA -0.375 62.754 63.100 0.048 0.000 0.788 53 P CB 1.079 32.658 31.700 -0.202 0.000 0.949 54 K N 1.676 122.085 120.400 0.016 0.000 2.270 54 K HA 0.522 4.845 4.320 0.004 0.000 0.255 54 K C -1.864 174.689 176.600 -0.079 0.000 0.936 54 K CA -0.693 55.493 56.287 -0.168 0.000 0.809 54 K CB 1.008 33.470 32.500 -0.063 0.000 1.131 54 K HN 0.331 nan 8.250 nan 0.000 0.427 55 F N 2.538 122.284 119.950 -0.340 0.000 2.551 55 F HA 0.376 4.905 4.527 0.003 0.000 0.316 55 F C -1.227 174.469 175.800 -0.174 0.000 1.089 55 F CA -0.350 57.527 58.000 -0.204 0.000 0.915 55 F CB 2.231 41.114 39.000 -0.196 0.000 1.186 55 F HN 0.526 nan 8.300 nan 0.000 0.456 56 Q N 3.794 123.204 119.800 -0.651 0.000 2.337 56 Q HA 0.301 4.644 4.340 0.004 0.000 0.270 56 Q C -1.863 173.864 176.000 -0.455 0.000 1.043 56 Q CA -0.921 54.643 55.803 -0.398 0.000 0.794 56 Q CB 2.430 31.021 28.738 -0.246 0.000 1.281 56 Q HN 0.483 nan 8.270 nan 0.000 0.446 57 D N 2.034 122.354 120.400 -0.133 0.000 2.375 57 D HA 0.406 5.049 4.640 0.004 0.000 0.259 57 D C 0.525 176.821 176.300 -0.006 0.000 1.235 57 D CA 0.606 54.638 54.000 0.053 0.000 0.924 57 D CB 0.608 41.656 40.800 0.413 0.000 1.143 57 D HN 0.731 nan 8.370 nan 0.000 0.529 58 G N 4.611 113.366 108.800 -0.074 0.000 2.531 58 G HA2 -0.312 3.650 3.960 0.004 0.000 0.274 58 G HA3 -0.312 3.650 3.960 0.004 0.000 0.274 58 G C 0.519 175.391 174.900 -0.047 0.000 1.159 58 G CA 0.494 45.559 45.100 -0.057 0.000 0.969 58 G HN 0.590 nan 8.290 nan 0.000 0.554 59 D N 0.396 120.779 120.400 -0.028 0.000 2.342 59 D HA 0.278 4.921 4.640 0.004 0.000 0.221 59 D C 0.987 177.274 176.300 -0.022 0.000 1.101 59 D CA -0.135 53.850 54.000 -0.025 0.000 0.837 59 D CB 0.145 40.936 40.800 -0.016 0.000 0.938 59 D HN 0.499 nan 8.370 nan 0.000 0.508 60 L N 1.105 122.313 121.223 -0.025 0.000 2.265 60 L HA 0.355 4.697 4.340 0.004 0.000 0.288 60 L C -0.848 175.989 176.870 -0.056 0.000 1.058 60 L CA 0.035 54.855 54.840 -0.034 0.000 0.809 60 L CB 1.223 43.260 42.059 -0.038 0.000 1.179 60 L HN -0.078 nan 8.230 nan 0.000 0.429 61 T N 5.591 120.112 114.554 -0.055 0.000 2.797 61 T HA 0.575 4.927 4.350 0.004 0.000 0.279 61 T C -0.494 174.130 174.700 -0.126 0.000 0.991 61 T CA -0.457 61.582 62.100 -0.103 0.000 0.979 61 T CB 1.770 70.599 68.868 -0.064 0.000 0.943 61 T HN 0.240 nan 8.240 nan 0.000 0.444 62 L N 2.847 123.940 121.223 -0.217 0.000 2.323 62 L HA 0.693 5.035 4.340 0.004 0.000 0.265 62 L C -1.166 175.431 176.870 -0.455 0.000 1.012 62 L CA -1.080 53.652 54.840 -0.180 0.000 0.820 62 L CB 1.524 43.539 42.059 -0.073 0.000 1.334 62 L HN 0.648 nan 8.230 nan 0.000 0.427 63 Y N 0.402 120.747 120.300 0.076 0.000 2.581 63 Y HA 0.653 5.207 4.550 0.006 0.000 0.345 63 Y C -0.693 175.270 175.900 0.105 0.000 1.036 63 Y CA -0.857 57.310 58.100 0.112 0.000 1.042 63 Y CB 1.797 40.352 38.460 0.158 0.000 1.289 63 Y HN 0.468 nan 8.280 nan 0.000 0.471 64 Q N 0.262 120.204 119.800 0.236 0.000 2.636 64 Q HA -0.119 4.224 4.340 0.004 0.000 0.197 64 Q C 0.766 176.762 176.000 -0.007 0.000 1.323 64 Q CA 0.552 56.422 55.803 0.113 0.000 0.441 64 Q CB -0.820 27.985 28.738 0.111 0.000 0.598 64 Q HN 1.007 nan 8.270 nan 0.000 0.320 65 S N 1.271 116.947 115.700 -0.041 0.000 2.374 65 S HA -0.201 4.271 4.470 0.004 0.000 0.227 65 S C 1.137 175.652 174.600 -0.141 0.000 1.037 65 S CA 1.601 59.728 58.200 -0.122 0.000 1.024 65 S CB -0.002 63.133 63.200 -0.108 0.000 0.861 65 S HN 0.644 nan 8.310 nan 0.000 0.456 66 N N 1.066 119.715 118.700 -0.085 0.000 2.396 66 N HA -0.003 4.740 4.740 0.004 0.000 0.180 66 N C 1.604 177.017 175.510 -0.162 0.000 1.028 66 N CA 1.435 54.425 53.050 -0.099 0.000 0.893 66 N CB -0.689 37.784 38.487 -0.024 0.000 0.967 66 N HN 0.509 nan 8.380 nan 0.000 0.440 67 T N 1.638 116.124 114.554 -0.115 0.000 2.812 67 T HA 0.076 4.428 4.350 0.004 0.000 0.264 67 T C 2.120 176.708 174.700 -0.185 0.000 1.042 67 T CA 0.512 62.549 62.100 -0.105 0.000 1.140 67 T CB 0.032 68.886 68.868 -0.023 0.000 0.870 67 T HN 0.148 nan 8.240 nan 0.000 0.445 68 I N 0.683 121.097 120.570 -0.260 0.000 2.252 68 I HA -0.112 4.060 4.170 0.004 0.000 0.245 68 I C 2.230 178.058 176.117 -0.481 0.000 1.102 68 I CA 1.081 62.113 61.300 -0.447 0.000 1.385 68 I CB -0.391 37.214 38.000 -0.658 0.000 1.064 68 I HN 0.178 nan 8.210 nan 0.000 0.414 69 L N 0.192 121.150 121.223 -0.442 0.000 2.046 69 L HA -0.204 4.139 4.340 0.004 0.000 0.208 69 L C 2.805 179.194 176.870 -0.802 0.000 1.077 69 L CA 1.502 56.048 54.840 -0.491 0.000 0.747 69 L CB -0.470 41.406 42.059 -0.305 0.000 0.896 69 L HN 0.153 nan 8.230 nan 0.000 0.432 70 R N -1.444 118.539 120.500 -0.863 0.000 2.092 70 R HA -0.193 4.149 4.340 0.004 0.000 0.231 70 R C 2.294 178.390 176.300 -0.339 0.000 1.119 70 R CA 1.275 56.832 56.100 -0.905 0.000 0.970 70 R CB -0.399 29.634 30.300 -0.445 0.000 0.864 70 R HN 0.381 nan 8.270 nan 0.000 0.440 71 H N 0.645 119.525 119.070 -0.317 0.000 2.293 71 H HA -0.090 4.468 4.556 0.004 0.000 0.300 71 H C 1.694 176.923 175.328 -0.165 0.000 1.082 71 H CA 1.457 57.399 56.048 -0.176 0.000 1.308 71 H CB -0.080 29.582 29.762 -0.166 0.000 1.375 71 H HN -0.027 nan 8.280 nan 0.000 0.495 72 L N 0.250 121.227 121.223 -0.410 0.000 2.083 72 L HA -0.010 4.332 4.340 0.004 0.000 0.209 72 L C 2.765 179.484 176.870 -0.251 0.000 1.083 72 L CA 1.889 56.481 54.840 -0.414 0.000 0.752 72 L CB -1.494 40.284 42.059 -0.469 0.000 0.899 72 L HN 0.579 nan 8.230 nan 0.000 0.433 73 G N -1.256 107.413 108.800 -0.217 0.000 2.418 73 G HA2 -0.287 3.676 3.960 0.004 0.000 0.217 73 G HA3 -0.287 3.676 3.960 0.004 0.000 0.217 73 G C 1.885 176.869 174.900 0.139 0.000 1.158 73 G CA 0.733 45.840 45.100 0.012 0.000 0.771 73 G HN 0.311 nan 8.290 nan 0.000 0.545 74 R N 0.304 120.886 120.500 0.138 0.000 2.062 74 R HA -0.095 4.247 4.340 0.004 0.000 0.231 74 R C 2.889 179.193 176.300 0.007 0.000 1.136 74 R CA 2.155 58.340 56.100 0.141 0.000 0.948 74 R CB -0.587 29.767 30.300 0.088 0.000 0.845 74 R HN 0.460 nan 8.270 nan 0.000 0.430 75 T N -1.392 113.097 114.554 -0.108 0.000 2.985 75 T HA -0.021 4.331 4.350 0.004 0.000 0.266 75 T C 1.536 176.208 174.700 -0.047 0.000 1.076 75 T CA 0.506 62.544 62.100 -0.104 0.000 1.135 75 T CB 0.099 68.835 68.868 -0.220 0.000 0.890 75 T HN 0.087 nan 8.240 nan 0.000 0.480 76 L N 1.088 122.283 121.223 -0.048 0.000 2.607 76 L HA 0.492 4.834 4.340 0.004 0.000 0.228 76 L C 1.765 178.640 176.870 0.009 0.000 1.123 76 L CA 0.500 55.330 54.840 -0.016 0.000 0.890 76 L CB -0.658 41.376 42.059 -0.042 0.000 1.103 76 L HN 0.646 nan 8.230 nan 0.000 0.468 77 G N 0.585 109.403 108.800 0.031 0.000 2.212 77 G HA2 -0.245 3.717 3.960 0.004 0.000 0.255 77 G HA3 -0.245 3.717 3.960 0.004 0.000 0.255 77 G C 0.256 175.190 174.900 0.058 0.000 1.062 77 G CA 0.296 45.425 45.100 0.048 0.000 0.815 77 G HN 0.314 nan 8.290 nan 0.000 0.497 78 L N -1.041 120.242 121.223 0.101 0.000 2.999 78 L HA 0.472 4.815 4.340 0.004 0.000 0.263 78 L C 0.157 177.138 176.870 0.184 0.000 1.320 78 L CA -0.731 54.162 54.840 0.088 0.000 0.913 78 L CB 0.342 42.459 42.059 0.096 0.000 1.296 78 L HN 0.144 nan 8.230 nan 0.000 0.546 79 Y N 1.174 121.525 120.300 0.084 0.000 2.685 79 Y HA 0.538 5.090 4.550 0.003 0.000 0.257 79 Y C 0.782 176.707 175.900 0.043 0.000 1.053 79 Y CA -0.550 57.631 58.100 0.134 0.000 1.106 79 Y CB 0.875 39.443 38.460 0.179 0.000 1.193 79 Y HN 0.390 nan 8.280 nan 0.000 0.602 80 G N 1.474 110.374 108.800 0.166 0.000 2.730 80 G HA2 -0.255 3.707 3.960 0.004 0.000 0.686 80 G HA3 -0.255 3.707 3.960 0.004 0.000 0.686 80 G C 0.570 175.508 174.900 0.063 0.000 1.343 80 G CA -0.184 44.974 45.100 0.096 0.000 0.826 80 G HN 0.451 nan 8.290 nan 0.000 0.582 81 K N -0.387 120.034 120.400 0.035 0.000 2.400 81 K HA 0.284 4.606 4.320 0.004 0.000 0.194 81 K C 0.486 177.096 176.600 0.017 0.000 1.033 81 K CA 1.416 57.716 56.287 0.022 0.000 1.021 81 K CB 0.247 32.757 32.500 0.016 0.000 0.808 81 K HN 0.849 nan 8.250 nan 0.000 0.505 82 D N -0.985 119.426 120.400 0.020 0.000 2.768 82 D HA 0.004 4.646 4.640 0.004 0.000 0.327 82 D C 0.348 176.651 176.300 0.005 0.000 1.302 82 D CA -0.782 53.222 54.000 0.007 0.000 0.897 82 D CB 0.575 41.379 40.800 0.007 0.000 1.420 82 D HN -0.126 nan 8.370 nan 0.000 0.494 83 Q N -0.854 118.942 119.800 -0.007 0.000 2.170 83 Q HA -0.179 4.164 4.340 0.004 0.000 0.203 83 Q C 1.785 177.791 176.000 0.009 0.000 0.976 83 Q CA 1.517 57.313 55.803 -0.011 0.000 0.858 83 Q CB 0.013 28.741 28.738 -0.016 0.000 0.907 83 Q HN 0.545 nan 8.270 nan 0.000 0.433 84 Q N 0.679 120.487 119.800 0.012 0.000 2.084 84 Q HA -0.190 4.152 4.340 0.004 0.000 0.202 84 Q C 1.669 177.687 176.000 0.029 0.000 0.978 84 Q CA 1.218 57.031 55.803 0.017 0.000 0.844 84 Q CB 0.222 28.967 28.738 0.012 0.000 0.898 84 Q HN 0.379 nan 8.270 nan 0.000 0.426 85 E N -0.269 119.951 120.200 0.034 0.000 2.106 85 E HA -0.156 4.196 4.350 0.004 0.000 0.192 85 E C 1.916 178.568 176.600 0.086 0.000 0.984 85 E CA 0.716 57.142 56.400 0.045 0.000 0.806 85 E CB -0.083 29.641 29.700 0.040 0.000 0.750 85 E HN 0.426 nan 8.360 nan 0.000 0.458 86 A N 1.706 124.595 122.820 0.116 0.000 1.940 86 A HA -0.162 4.160 4.320 0.004 0.000 0.219 86 A C 2.399 180.124 177.584 0.235 0.000 1.176 86 A CA 1.799 53.979 52.037 0.238 0.000 0.631 86 A CB -0.550 18.476 19.000 0.042 0.000 0.814 86 A HN 0.291 nan 8.150 nan 0.000 0.446 87 A N -0.329 122.562 122.820 0.118 0.000 1.898 87 A HA 0.008 4.330 4.320 0.004 0.000 0.216 87 A C 2.147 179.778 177.584 0.077 0.000 1.181 87 A CA 1.426 53.521 52.037 0.097 0.000 0.620 87 A CB -0.563 18.468 19.000 0.052 0.000 0.819 87 A HN 0.473 nan 8.150 nan 0.000 0.442 88 L N -0.571 120.682 121.223 0.050 0.000 2.093 88 L HA -0.135 4.207 4.340 0.004 0.000 0.208 88 L C 2.474 179.342 176.870 -0.004 0.000 1.085 88 L CA 0.793 55.644 54.840 0.017 0.000 0.755 88 L CB -0.570 41.492 42.059 0.005 0.000 0.904 88 L HN 0.225 nan 8.230 nan 0.000 0.435 89 V N -0.194 119.716 119.914 -0.006 0.000 2.343 89 V HA -0.299 3.823 4.120 0.004 0.000 0.247 89 V C 2.151 178.168 176.094 -0.129 0.000 1.051 89 V CA 1.907 64.121 62.300 -0.144 0.000 1.036 89 V CB -0.469 31.234 31.823 -0.201 0.000 0.654 89 V HN 0.435 nan 8.190 nan 0.000 0.451 90 D N -0.680 119.760 120.400 0.067 0.000 2.117 90 D HA -0.196 4.446 4.640 0.004 0.000 0.197 90 D C 2.061 178.406 176.300 0.074 0.000 0.987 90 D CA 1.537 55.620 54.000 0.139 0.000 0.829 90 D CB -0.231 40.698 40.800 0.215 0.000 0.961 90 D HN 0.397 nan 8.370 nan 0.000 0.460 91 M N 0.323 119.952 119.600 0.047 0.000 2.149 91 M HA -0.170 4.312 4.480 0.004 0.000 0.261 91 M C 1.893 178.210 176.300 0.029 0.000 1.064 91 M CA 1.184 56.500 55.300 0.028 0.000 1.102 91 M CB 0.139 32.743 32.600 0.007 0.000 1.369 91 M HN -0.152 nan 8.290 nan 0.000 0.408 92 V N 0.687 120.612 119.914 0.019 0.000 2.307 92 V HA -0.260 3.862 4.120 0.004 0.000 0.245 92 V C 1.980 178.133 176.094 0.098 0.000 1.045 92 V CA 2.227 64.573 62.300 0.078 0.000 1.024 92 V CB -1.061 30.767 31.823 0.009 0.000 0.651 92 V HN 0.563 nan 8.190 nan 0.000 0.449 93 N N 0.251 118.956 118.700 0.008 0.000 2.166 93 N HA -0.183 4.559 4.740 0.004 0.000 0.186 93 N C 1.462 177.030 175.510 0.097 0.000 1.019 93 N CA 1.516 54.593 53.050 0.045 0.000 0.856 93 N CB -0.168 38.382 38.487 0.106 0.000 0.993 93 N HN 0.427 nan 8.380 nan 0.000 0.426 94 D N -0.946 119.511 120.400 0.095 0.000 2.117 94 D HA -0.060 4.582 4.640 0.004 0.000 0.197 94 D C 1.867 178.228 176.300 0.102 0.000 0.987 94 D CA 1.294 55.346 54.000 0.088 0.000 0.829 94 D CB -0.818 40.023 40.800 0.069 0.000 0.961 94 D HN 0.424 nan 8.370 nan 0.000 0.460 95 G N 0.465 109.342 108.800 0.129 0.000 2.418 95 G HA2 -0.192 3.770 3.960 0.004 0.000 0.217 95 G HA3 -0.192 3.770 3.960 0.004 0.000 0.217 95 G C 1.854 176.947 174.900 0.322 0.000 1.158 95 G CA 0.702 45.913 45.100 0.185 0.000 0.771 95 G HN 0.231 nan 8.290 nan 0.000 0.545 96 V N 0.990 121.063 119.914 0.265 0.000 2.295 96 V HA -0.176 3.946 4.120 0.004 0.000 0.246 96 V C 2.682 178.832 176.094 0.094 0.000 1.049 96 V CA 2.376 64.724 62.300 0.079 0.000 1.024 96 V CB -0.337 31.453 31.823 -0.056 0.000 0.648 96 V HN 0.527 nan 8.190 nan 0.000 0.447 97 E N 0.618 120.877 120.200 0.098 0.000 2.085 97 E HA -0.247 4.105 4.350 0.004 0.000 0.194 97 E C 1.750 178.418 176.600 0.113 0.000 0.994 97 E CA 1.833 58.290 56.400 0.095 0.000 0.801 97 E CB -0.386 29.363 29.700 0.081 0.000 0.743 97 E HN 0.587 nan 8.360 nan 0.000 0.453 98 D N -0.317 120.152 120.400 0.116 0.000 2.104 98 D HA -0.151 4.491 4.640 0.004 0.000 0.194 98 D C 1.808 178.195 176.300 0.145 0.000 0.994 98 D CA 1.011 55.079 54.000 0.112 0.000 0.830 98 D CB -0.335 40.517 40.800 0.088 0.000 0.959 98 D HN 0.227 nan 8.370 nan 0.000 0.452 99 L N 0.849 122.172 121.223 0.167 0.000 2.093 99 L HA -0.024 4.319 4.340 0.004 0.000 0.208 99 L C 2.198 179.243 176.870 0.291 0.000 1.085 99 L CA 1.474 56.436 54.840 0.204 0.000 0.755 99 L CB -0.484 41.672 42.059 0.161 0.000 0.904 99 L HN -0.124 nan 8.230 nan 0.000 0.435 100 R N -1.383 119.255 120.500 0.229 0.000 2.105 100 R HA -0.198 4.145 4.340 0.004 0.000 0.239 100 R C 2.344 178.823 176.300 0.299 0.000 1.135 100 R CA 1.946 58.200 56.100 0.255 0.000 0.967 100 R CB -0.596 29.797 30.300 0.156 0.000 0.861 100 R HN 0.499 nan 8.270 nan 0.000 0.442 101 C N 0.613 120.048 119.300 0.224 0.000 2.425 101 C HA -0.041 4.421 4.460 0.004 0.000 0.277 101 C C 2.376 177.505 174.990 0.231 0.000 1.280 101 C CA 0.810 59.946 59.018 0.196 0.000 1.744 101 C CB -0.573 27.249 27.740 0.137 0.000 1.989 101 C HN 0.511 nan 8.230 nan 0.000 0.491 102 K N -0.500 120.069 120.400 0.281 0.000 2.097 102 K HA -0.164 4.159 4.320 0.004 0.000 0.205 102 K C 1.933 178.787 176.600 0.424 0.000 1.050 102 K CA 1.529 58.025 56.287 0.347 0.000 0.938 102 K CB -0.379 32.346 32.500 0.376 0.000 0.718 102 K HN 0.664 nan 8.250 nan 0.000 0.442 103 Y N 1.686 122.178 120.300 0.320 0.000 2.145 103 Y HA -0.179 4.374 4.550 0.004 0.000 0.286 103 Y C 1.858 177.776 175.900 0.030 0.000 1.145 103 Y CA 1.329 59.484 58.100 0.093 0.000 1.148 103 Y CB -0.142 38.403 38.460 0.142 0.000 0.981 103 Y HN -0.087 nan 8.280 nan 0.000 0.507 104 I N -0.665 120.040 120.570 0.226 0.000 2.226 104 I HA -0.319 3.853 4.170 0.004 0.000 0.245 104 I C 2.806 179.017 176.117 0.156 0.000 1.100 104 I CA 1.633 63.059 61.300 0.210 0.000 1.374 104 I CB -0.601 37.576 38.000 0.294 0.000 1.057 104 I HN 0.271 nan 8.210 nan 0.000 0.413 105 S N 0.933 116.707 115.700 0.123 0.000 2.356 105 S HA -0.207 4.265 4.470 0.004 0.000 0.223 105 S C 2.025 176.647 174.600 0.037 0.000 1.032 105 S CA 1.561 59.821 58.200 0.100 0.000 1.005 105 S CB -0.343 62.924 63.200 0.111 0.000 0.867 105 S HN 0.355 nan 8.310 nan 0.000 0.449 106 L N 1.780 122.967 121.223 -0.059 0.000 1.994 106 L HA -0.020 4.322 4.340 0.004 0.000 0.208 106 L C 2.120 178.904 176.870 -0.144 0.000 1.071 106 L CA 1.783 56.527 54.840 -0.160 0.000 0.745 106 L CB -0.689 41.109 42.059 -0.435 0.000 0.892 106 L HN 0.295 nan 8.230 nan 0.000 0.431 107 I N -0.754 119.640 120.570 -0.292 0.000 2.151 107 I HA -0.337 3.836 4.170 0.004 0.000 0.243 107 I C 2.388 178.315 176.117 -0.317 0.000 1.080 107 I CA 1.973 63.063 61.300 -0.350 0.000 1.339 107 I CB -1.350 36.227 38.000 -0.706 0.000 1.039 107 I HN 0.349 nan 8.210 nan 0.000 0.409 108 Y N -0.472 119.766 120.300 -0.103 0.000 2.497 108 Y HA 0.034 4.587 4.550 0.005 0.000 0.265 108 Y C 2.549 178.427 175.900 -0.036 0.000 1.111 108 Y CA 0.599 58.658 58.100 -0.068 0.000 1.288 108 Y CB -0.171 38.254 38.460 -0.058 0.000 1.082 108 Y HN 0.018 nan 8.280 nan 0.000 0.536 109 T N -0.324 114.298 114.554 0.114 0.000 3.046 109 T HA 0.051 4.403 4.350 0.004 0.000 0.242 109 T C 0.152 174.882 174.700 0.051 0.000 1.018 109 T CA 0.763 62.908 62.100 0.076 0.000 1.131 109 T CB -0.133 68.777 68.868 0.070 0.000 0.904 109 T HN 0.539 nan 8.240 nan 0.000 0.459 110 N N -0.212 118.513 118.700 0.041 0.000 2.884 110 N HA 0.146 4.888 4.740 0.004 0.000 0.211 110 N C 0.005 175.530 175.510 0.026 0.000 1.442 110 N CA -0.410 52.662 53.050 0.037 0.000 0.757 110 N CB -0.453 38.050 38.487 0.027 0.000 1.461 110 N HN 0.030 nan 8.380 nan 0.000 0.557 111 Y N 1.390 121.633 120.300 -0.095 0.000 2.089 111 Y HA -0.133 4.419 4.550 0.003 0.000 0.282 111 Y C 1.831 177.682 175.900 -0.081 0.000 1.139 111 Y CA 1.905 59.928 58.100 -0.129 0.000 1.123 111 Y CB 0.210 38.571 38.460 -0.165 0.000 0.980 111 Y HN 0.393 nan 8.280 nan 0.000 0.493 112 E N 0.395 120.686 120.200 0.151 0.000 2.033 112 E HA -0.234 4.118 4.350 0.004 0.000 0.199 112 E C 2.318 178.908 176.600 -0.018 0.000 1.011 112 E CA 1.810 58.254 56.400 0.073 0.000 0.815 112 E CB -0.752 28.998 29.700 0.084 0.000 0.755 112 E HN 0.551 nan 8.360 nan 0.000 0.451 113 A N -0.000 122.816 122.820 -0.006 0.000 1.968 113 A HA 0.068 4.391 4.320 0.004 0.000 0.217 113 A C 2.275 179.844 177.584 -0.024 0.000 1.169 113 A CA 1.483 53.514 52.037 -0.010 0.000 0.638 113 A CB -0.626 18.378 19.000 0.006 0.000 0.812 113 A HN 0.321 nan 8.150 nan 0.000 0.446 114 G N -1.016 107.758 108.800 -0.043 0.000 2.986 114 G HA2 0.030 3.992 3.960 0.004 0.000 0.213 114 G HA3 0.030 3.992 3.960 0.004 0.000 0.213 114 G C 1.342 176.210 174.900 -0.053 0.000 1.156 114 G CA 0.663 45.747 45.100 -0.027 0.000 0.763 114 G HN 0.520 nan 8.290 nan 0.000 0.547 115 K N 0.608 120.897 120.400 -0.185 0.000 2.097 115 K HA -0.107 4.215 4.320 0.004 0.000 0.206 115 K C 1.739 178.307 176.600 -0.053 0.000 1.049 115 K CA 1.567 57.712 56.287 -0.237 0.000 0.933 115 K CB 0.048 32.244 32.500 -0.507 0.000 0.717 115 K HN 0.078 nan 8.250 nan 0.000 0.442 116 D N 0.932 121.312 120.400 -0.034 0.000 2.084 116 D HA -0.147 4.496 4.640 0.004 0.000 0.196 116 D C 1.537 177.862 176.300 0.041 0.000 0.985 116 D CA 1.225 55.229 54.000 0.007 0.000 0.826 116 D CB -0.372 40.428 40.800 0.000 0.000 0.978 116 D HN 0.214 nan 8.370 nan 0.000 0.456 117 D N -0.522 119.904 120.400 0.043 0.000 2.123 117 D HA -0.173 4.469 4.640 0.004 0.000 0.196 117 D C 1.942 178.287 176.300 0.074 0.000 0.992 117 D CA 0.645 54.674 54.000 0.048 0.000 0.833 117 D CB -0.468 40.358 40.800 0.043 0.000 0.954 117 D HN 0.273 nan 8.370 nan 0.000 0.455 118 Y N 1.383 121.679 120.300 -0.008 0.000 2.145 118 Y HA -0.223 4.329 4.550 0.003 0.000 0.286 118 Y C 2.224 178.152 175.900 0.046 0.000 1.145 118 Y CA 1.207 59.319 58.100 0.021 0.000 1.148 118 Y CB -0.246 38.215 38.460 0.002 0.000 0.981 118 Y HN -0.194 nan 8.280 nan 0.000 0.507 119 V N 0.546 120.612 119.914 0.253 0.000 2.515 119 V HA -0.269 3.853 4.120 0.004 0.000 0.250 119 V C 2.084 178.228 176.094 0.083 0.000 1.058 119 V CA 2.094 64.507 62.300 0.189 0.000 1.064 119 V CB -0.539 31.375 31.823 0.151 0.000 0.675 119 V HN 0.342 nan 8.190 nan 0.000 0.461 120 K N 0.709 121.139 120.400 0.049 0.000 2.097 120 K HA -0.026 4.297 4.320 0.004 0.000 0.205 120 K C 2.141 178.742 176.600 0.001 0.000 1.050 120 K CA 1.419 57.721 56.287 0.025 0.000 0.938 120 K CB -0.297 32.213 32.500 0.018 0.000 0.718 120 K HN 0.467 nan 8.250 nan 0.000 0.442 121 A N 1.257 124.053 122.820 -0.041 0.000 2.169 121 A HA 0.027 4.349 4.320 0.004 0.000 0.212 121 A C 1.930 179.445 177.584 -0.114 0.000 1.153 121 A CA 0.290 52.276 52.037 -0.085 0.000 0.756 121 A CB -0.341 18.582 19.000 -0.129 0.000 0.813 121 A HN 0.179 nan 8.150 nan 0.000 0.471 122 L N 0.074 121.233 121.223 -0.107 0.000 2.013 122 L HA -0.146 4.196 4.340 0.004 0.000 0.212 122 L C -0.571 176.299 176.870 -0.000 0.000 1.073 122 L CA 2.093 56.887 54.840 -0.077 0.000 0.753 122 L CB -1.128 40.967 42.059 0.061 0.000 0.890 122 L HN 0.242 nan 8.230 nan 0.000 0.432 123 P HA -0.156 nan 4.420 nan 0.000 0.216 123 P C 1.458 178.835 177.300 0.128 0.000 1.153 123 P CA 1.806 65.046 63.100 0.233 0.000 0.858 123 P CB -0.300 31.533 31.700 0.222 0.000 0.789 124 G N -0.417 108.406 108.800 0.038 0.000 2.432 124 G HA2 -0.235 3.727 3.960 0.004 0.000 0.219 124 G HA3 -0.235 3.727 3.960 0.004 0.000 0.219 124 G C 1.527 176.383 174.900 -0.073 0.000 1.135 124 G CA 0.539 45.632 45.100 -0.012 0.000 0.767 124 G HN 0.239 nan 8.290 nan 0.000 0.550 125 Q N -0.258 119.487 119.800 -0.092 0.000 2.311 125 Q HA 0.199 4.541 4.340 0.004 0.000 0.203 125 Q C 2.570 178.509 176.000 -0.102 0.000 0.954 125 Q CA 0.420 56.158 55.803 -0.107 0.000 0.885 125 Q CB 0.027 28.696 28.738 -0.115 0.000 0.963 125 Q HN 0.498 nan 8.270 nan 0.000 0.471 126 L N 0.048 121.173 121.223 -0.163 0.000 2.307 126 L HA 0.020 4.362 4.340 0.004 0.000 0.211 126 L C 2.408 179.010 176.870 -0.448 0.000 1.099 126 L CA 0.304 54.993 54.840 -0.252 0.000 0.816 126 L CB -0.223 41.540 42.059 -0.493 0.000 0.952 126 L HN 0.105 nan 8.230 nan 0.000 0.455 127 K N 0.937 121.090 120.400 -0.412 0.000 2.059 127 K HA -0.217 4.106 4.320 0.004 0.000 0.212 127 K C -0.556 175.884 176.600 -0.268 0.000 1.050 127 K CA 1.933 58.057 56.287 -0.271 0.000 0.927 127 K CB -0.772 31.697 32.500 -0.051 0.000 0.714 127 K HN 0.173 nan 8.250 nan 0.000 0.447 128 P HA -0.146 nan 4.420 nan 0.000 0.216 128 P C 0.792 177.790 177.300 -0.504 0.000 1.150 128 P CA 1.355 64.173 63.100 -0.470 0.000 0.837 128 P CB -0.057 31.246 31.700 -0.661 0.000 0.786 129 F N -0.310 119.501 119.950 -0.231 0.000 2.259 129 F HA -0.056 4.472 4.527 0.003 0.000 0.298 129 F C 2.446 178.090 175.800 -0.259 0.000 1.088 129 F CA 0.965 58.815 58.000 -0.250 0.000 1.358 129 F CB -1.156 37.677 39.000 -0.279 0.000 1.040 129 F HN -0.048 nan 8.300 nan 0.000 0.505 130 E N 0.415 120.543 120.200 -0.121 0.000 2.072 130 E HA -0.145 4.207 4.350 0.004 0.000 0.191 130 E C 2.050 178.613 176.600 -0.062 0.000 0.985 130 E CA 2.020 58.367 56.400 -0.088 0.000 0.801 130 E CB -0.497 29.180 29.700 -0.038 0.000 0.750 130 E HN 0.212 nan 8.360 nan 0.000 0.452 131 T N 0.957 115.461 114.554 -0.084 0.000 2.746 131 T HA -0.115 4.237 4.350 0.004 0.000 0.267 131 T C 1.817 176.470 174.700 -0.079 0.000 1.039 131 T CA 1.352 63.409 62.100 -0.072 0.000 1.142 131 T CB -0.294 68.519 68.868 -0.092 0.000 0.866 131 T HN 0.122 nan 8.240 nan 0.000 0.444 132 L N 0.205 121.366 121.223 -0.103 0.000 2.042 132 L HA -0.104 4.238 4.340 0.004 0.000 0.210 132 L C 2.448 179.271 176.870 -0.078 0.000 1.076 132 L CA 0.773 55.561 54.840 -0.086 0.000 0.749 132 L CB -0.515 41.495 42.059 -0.083 0.000 0.893 132 L HN 0.214 nan 8.230 nan 0.000 0.432 133 L N -0.058 121.104 121.223 -0.101 0.000 2.017 133 L HA -0.207 4.135 4.340 0.004 0.000 0.208 133 L C 2.949 179.783 176.870 -0.060 0.000 1.073 133 L CA 2.233 57.009 54.840 -0.107 0.000 0.745 133 L CB -1.117 40.851 42.059 -0.153 0.000 0.894 133 L HN 0.416 nan 8.230 nan 0.000 0.432 134 S N -1.357 114.316 115.700 -0.045 0.000 2.440 134 S HA -0.247 4.226 4.470 0.004 0.000 0.238 134 S C 1.685 176.270 174.600 -0.026 0.000 1.010 134 S CA 1.258 59.442 58.200 -0.026 0.000 0.972 134 S CB -0.394 62.797 63.200 -0.015 0.000 0.774 134 S HN 0.636 nan 8.310 nan 0.000 0.501 135 Q N 0.536 120.316 119.800 -0.033 0.000 2.319 135 Q HA 0.290 4.633 4.340 0.004 0.000 0.202 135 Q C -0.198 175.789 176.000 -0.021 0.000 0.896 135 Q CA -0.074 55.713 55.803 -0.027 0.000 0.942 135 Q CB 0.133 28.852 28.738 -0.032 0.000 1.083 135 Q HN 0.536 nan 8.270 nan 0.000 0.510 136 N N 0.810 119.496 118.700 -0.023 0.000 2.696 136 N HA 0.070 4.812 4.740 0.004 0.000 0.246 136 N C -1.223 174.281 175.510 -0.010 0.000 1.057 136 N CA -0.115 52.928 53.050 -0.011 0.000 0.867 136 N CB 0.312 38.795 38.487 -0.008 0.000 1.141 136 N HN -0.002 nan 8.380 nan 0.000 0.517 137 Q N 1.927 121.723 119.800 -0.006 0.000 2.468 137 Q HA -0.195 4.147 4.340 0.004 0.000 0.289 137 Q C 0.718 176.709 176.000 -0.016 0.000 1.299 137 Q CA 0.805 56.603 55.803 -0.008 0.000 0.838 137 Q CB -1.805 26.930 28.738 -0.005 0.000 1.195 137 Q HN 0.976 nan 8.270 nan 0.000 0.456 138 G N -1.433 107.357 108.800 -0.016 0.000 2.187 138 G HA2 -0.202 3.761 3.960 0.004 0.000 0.261 138 G HA3 -0.202 3.761 3.960 0.004 0.000 0.261 138 G C 0.775 175.663 174.900 -0.020 0.000 1.000 138 G CA 0.834 45.924 45.100 -0.016 0.000 0.718 138 G HN 1.705 nan 8.290 nan 0.000 0.519 139 G N -0.995 107.788 108.800 -0.029 0.000 2.160 139 G HA2 -0.305 3.657 3.960 0.004 0.000 0.251 139 G HA3 -0.305 3.657 3.960 0.004 0.000 0.251 139 G C 0.889 175.769 174.900 -0.034 0.000 1.008 139 G CA 1.367 46.445 45.100 -0.037 0.000 0.724 139 G HN 0.908 nan 8.290 nan 0.000 0.514 140 K N -0.336 120.036 120.400 -0.048 0.000 2.400 140 K HA 0.109 4.432 4.320 0.004 0.000 0.194 140 K C 2.186 178.694 176.600 -0.154 0.000 1.033 140 K CA 1.309 57.553 56.287 -0.073 0.000 1.021 140 K CB 0.211 32.678 32.500 -0.055 0.000 0.808 140 K HN 0.633 nan 8.250 nan 0.000 0.505 141 T N -1.580 112.864 114.554 -0.184 0.000 2.818 141 T HA 0.277 4.629 4.350 0.004 0.000 0.177 141 T C 0.389 174.676 174.700 -0.688 0.000 0.760 141 T CA -0.317 61.528 62.100 -0.424 0.000 1.490 141 T CB -0.130 68.651 68.868 -0.146 0.000 2.555 141 T HN -0.133 nan 8.240 nan 0.000 0.410 142 F N -0.805 119.179 119.950 0.057 0.000 2.712 142 F HA 0.649 5.178 4.527 0.004 0.000 0.367 142 F C 1.228 177.049 175.800 0.035 0.000 1.132 142 F CA -1.372 56.688 58.000 0.101 0.000 1.066 142 F CB 0.668 39.677 39.000 0.015 0.000 1.416 142 F HN 0.138 nan 8.300 nan 0.000 0.515 143 I N 0.411 121.112 120.570 0.219 0.000 2.394 143 I HA 0.015 4.188 4.170 0.004 0.000 0.251 143 I C -0.003 176.117 176.117 0.005 0.000 1.136 143 I CA 1.294 62.585 61.300 -0.016 0.000 1.425 143 I CB 0.019 37.971 38.000 -0.080 0.000 1.079 143 I HN 0.095 nan 8.210 nan 0.000 0.425 144 V N 0.791 120.731 119.914 0.045 0.000 2.569 144 V HA 0.704 4.826 4.120 0.004 0.000 0.301 144 V C 0.281 176.407 176.094 0.054 0.000 1.044 144 V CA -0.290 62.021 62.300 0.019 0.000 0.874 144 V CB 0.620 32.425 31.823 -0.029 0.000 1.002 144 V HN 0.586 nan 8.190 nan 0.000 0.424 145 G N 4.945 113.780 108.800 0.058 0.000 2.645 145 G HA2 -0.181 3.781 3.960 0.004 0.000 0.239 145 G HA3 -0.181 3.781 3.960 0.004 0.000 0.239 145 G C 0.048 175.038 174.900 0.150 0.000 1.331 145 G CA 0.406 45.549 45.100 0.072 0.000 0.890 145 G HN 1.131 nan 8.290 nan 0.000 0.572 146 D N -0.108 120.380 120.400 0.147 0.000 2.440 146 D HA 0.213 4.855 4.640 0.004 0.000 0.216 146 D C 0.876 177.348 176.300 0.286 0.000 1.150 146 D CA 0.866 55.014 54.000 0.247 0.000 0.832 146 D CB -0.022 40.861 40.800 0.139 0.000 0.992 146 D HN 1.029 nan 8.370 nan 0.000 0.502 147 Q N -0.459 119.359 119.800 0.030 0.000 2.394 147 Q HA 0.447 4.789 4.340 0.004 0.000 0.273 147 Q C -0.713 174.735 176.000 -0.920 0.000 1.089 147 Q CA -1.134 54.453 55.803 -0.359 0.000 0.812 147 Q CB 2.079 30.713 28.738 -0.174 0.000 1.353 147 Q HN 0.102 nan 8.270 nan 0.000 0.438 148 I N 2.242 121.951 120.570 -1.435 0.000 2.754 148 I HA 0.159 4.331 4.170 0.004 0.000 0.285 148 I C -0.368 175.450 176.117 -0.498 0.000 1.166 148 I CA 0.427 60.990 61.300 -1.229 0.000 1.417 148 I CB 0.841 38.274 38.000 -0.946 0.000 1.382 148 I HN 0.951 nan 8.210 nan 0.000 0.588 149 S N 4.886 120.363 115.700 -0.371 0.000 2.661 149 S HA 0.346 4.819 4.470 0.004 0.000 0.285 149 S C 0.511 175.009 174.600 -0.170 0.000 1.138 149 S CA -0.660 57.399 58.200 -0.234 0.000 0.855 149 S CB 1.104 64.107 63.200 -0.328 0.000 1.136 149 S HN 0.651 nan 8.310 nan 0.000 0.484 150 F N 0.210 120.110 119.950 -0.082 0.000 2.269 150 F HA 0.209 4.738 4.527 0.004 0.000 0.301 150 F C 2.161 177.944 175.800 -0.028 0.000 1.082 150 F CA 0.790 58.786 58.000 -0.007 0.000 1.360 150 F CB -1.032 37.863 39.000 -0.175 0.000 1.041 150 F HN 0.645 nan 8.300 nan 0.000 0.512 151 A N 0.562 122.878 122.820 -0.839 0.000 2.015 151 A HA -0.146 4.176 4.320 0.004 0.000 0.219 151 A C 2.019 179.476 177.584 -0.212 0.000 1.163 151 A CA 1.668 53.399 52.037 -0.511 0.000 0.646 151 A CB -0.910 17.731 19.000 -0.598 0.000 0.806 151 A HN 0.468 nan 8.150 nan 0.000 0.448 152 D N -1.054 119.222 120.400 -0.208 0.000 2.097 152 D HA -0.154 4.489 4.640 0.004 0.000 0.195 152 D C 1.633 177.846 176.300 -0.145 0.000 0.989 152 D CA 1.477 55.406 54.000 -0.119 0.000 0.827 152 D CB -0.267 40.392 40.800 -0.235 0.000 0.966 152 D HN 0.608 nan 8.370 nan 0.000 0.456 153 Y N 0.988 121.259 120.300 -0.049 0.000 2.242 153 Y HA -0.129 4.423 4.550 0.004 0.000 0.291 153 Y C 2.267 178.142 175.900 -0.042 0.000 1.137 153 Y CA 0.788 58.856 58.100 -0.053 0.000 1.181 153 Y CB -0.530 37.883 38.460 -0.078 0.000 0.989 153 Y HN -0.052 nan 8.280 nan 0.000 0.527 154 N N 0.461 119.223 118.700 0.104 0.000 2.142 154 N HA -0.141 4.602 4.740 0.004 0.000 0.186 154 N C 1.784 177.276 175.510 -0.029 0.000 1.023 154 N CA 0.905 53.978 53.050 0.039 0.000 0.852 154 N CB -0.406 38.106 38.487 0.042 0.000 0.998 154 N HN 0.314 nan 8.380 nan 0.000 0.424 155 L N 0.332 121.512 121.223 -0.073 0.000 2.056 155 L HA 0.025 4.367 4.340 0.004 0.000 0.207 155 L C 2.084 178.920 176.870 -0.057 0.000 1.078 155 L CA 1.243 55.982 54.840 -0.169 0.000 0.749 155 L CB -1.066 40.869 42.059 -0.207 0.000 0.901 155 L HN 0.230 nan 8.230 nan 0.000 0.433 156 L N 0.041 121.285 121.223 0.035 0.000 2.012 156 L HA -0.256 4.086 4.340 0.004 0.000 0.210 156 L C 2.181 179.068 176.870 0.029 0.000 1.073 156 L CA 2.437 57.295 54.840 0.030 0.000 0.748 156 L CB -1.092 40.939 42.059 -0.047 0.000 0.891 156 L HN 0.544 nan 8.230 nan 0.000 0.431 157 D N -1.106 119.319 120.400 0.041 0.000 2.123 157 D HA -0.254 4.389 4.640 0.004 0.000 0.196 157 D C 2.161 178.469 176.300 0.014 0.000 0.992 157 D CA 1.491 55.525 54.000 0.057 0.000 0.833 157 D CB -0.179 40.663 40.800 0.070 0.000 0.954 157 D HN 0.336 nan 8.370 nan 0.000 0.455 158 L N 0.009 121.219 121.223 -0.022 0.000 2.046 158 L HA -0.079 4.264 4.340 0.004 0.000 0.208 158 L C 2.140 179.058 176.870 0.080 0.000 1.077 158 L CA 1.455 56.286 54.840 -0.015 0.000 0.747 158 L CB -0.349 41.640 42.059 -0.117 0.000 0.896 158 L HN 0.197 nan 8.230 nan 0.000 0.432 159 L N -1.577 119.649 121.223 0.004 0.000 2.056 159 L HA -0.209 4.133 4.340 0.004 0.000 0.207 159 L C 2.479 179.404 176.870 0.092 0.000 1.078 159 L CA 1.056 55.920 54.840 0.041 0.000 0.749 159 L CB -0.598 41.476 42.059 0.025 0.000 0.901 159 L HN 0.277 nan 8.230 nan 0.000 0.433 160 L N 0.344 121.609 121.223 0.070 0.000 2.012 160 L HA -0.231 4.111 4.340 0.004 0.000 0.210 160 L C 2.595 179.504 176.870 0.066 0.000 1.073 160 L CA 1.617 56.505 54.840 0.080 0.000 0.748 160 L CB -0.544 41.575 42.059 0.099 0.000 0.891 160 L HN 0.362 nan 8.230 nan 0.000 0.431 161 I N -3.504 117.069 120.570 0.004 0.000 2.614 161 I HA -0.231 3.942 4.170 0.004 0.000 0.258 161 I C 2.088 178.127 176.117 -0.130 0.000 1.189 161 I CA 1.431 62.670 61.300 -0.101 0.000 1.462 161 I CB -0.622 37.182 38.000 -0.327 0.000 1.092 161 I HN 0.217 nan 8.210 nan 0.000 0.442 162 H N 1.254 120.307 119.070 -0.029 0.000 2.470 162 H HA 0.068 4.627 4.556 0.004 0.000 0.289 162 H C 2.078 177.470 175.328 0.106 0.000 1.033 162 H CA 1.149 57.241 56.048 0.073 0.000 1.331 162 H CB 0.171 29.977 29.762 0.074 0.000 1.414 162 H HN 0.384 nan 8.280 nan 0.000 0.545 163 E N 0.082 120.385 120.200 0.172 0.000 2.152 163 E HA -0.099 4.253 4.350 0.004 0.000 0.192 163 E C 2.136 178.803 176.600 0.111 0.000 0.983 163 E CA 0.806 57.288 56.400 0.138 0.000 0.818 163 E CB 0.127 29.893 29.700 0.111 0.000 0.758 163 E HN 0.288 nan 8.360 nan 0.000 0.467 164 V N 1.459 121.430 119.914 0.095 0.000 2.453 164 V HA -0.213 3.909 4.120 0.004 0.000 0.247 164 V C 2.362 178.514 176.094 0.097 0.000 1.048 164 V CA 1.160 63.509 62.300 0.083 0.000 1.049 164 V CB -0.327 31.538 31.823 0.069 0.000 0.672 164 V HN 0.174 nan 8.190 nan 0.000 0.457 165 L N 0.503 121.795 121.223 0.115 0.000 2.072 165 L HA 0.208 4.551 4.340 0.004 0.000 0.205 165 L C 1.291 178.237 176.870 0.126 0.000 1.079 165 L CA 2.067 56.985 54.840 0.130 0.000 0.752 165 L CB -0.273 41.869 42.059 0.138 0.000 0.906 165 L HN 0.203 nan 8.230 nan 0.000 0.436 166 A N -0.227 122.685 122.820 0.153 0.000 3.082 166 A HA 0.589 4.911 4.320 0.004 0.000 0.328 166 A C -2.560 175.103 177.584 0.131 0.000 1.089 166 A CA -1.238 50.888 52.037 0.147 0.000 0.802 166 A CB -0.368 18.749 19.000 0.196 0.000 1.138 166 A HN 0.093 nan 8.150 nan 0.000 0.474 167 P HA 0.186 nan 4.420 nan 0.000 0.263 167 P C 1.221 178.572 177.300 0.085 0.000 1.175 167 P CA 2.352 65.505 63.100 0.088 0.000 0.761 167 P CB 0.621 32.361 31.700 0.068 0.000 0.794 168 G N 2.291 111.143 108.800 0.086 0.000 2.148 168 G HA2 -0.365 3.597 3.960 0.004 0.000 0.254 168 G HA3 -0.365 3.597 3.960 0.004 0.000 0.254 168 G C 1.026 175.985 174.900 0.099 0.000 0.981 168 G CA 0.226 45.372 45.100 0.077 0.000 0.670 168 G HN 0.723 nan 8.290 nan 0.000 0.528 169 C N -1.515 117.868 119.300 0.138 0.000 2.449 169 C HA 0.459 4.922 4.460 0.004 0.000 0.283 169 C C 2.208 177.356 174.990 0.264 0.000 1.453 169 C CA 0.930 60.060 59.018 0.186 0.000 1.779 169 C CB -0.797 27.070 27.740 0.211 0.000 1.779 169 C HN 0.265 nan 8.230 nan 0.000 0.546 170 L N 1.094 122.451 121.223 0.223 0.000 2.585 170 L HA 0.189 4.531 4.340 0.004 0.000 0.226 170 L C 1.842 178.825 176.870 0.189 0.000 1.113 170 L CA 1.107 56.123 54.840 0.293 0.000 0.876 170 L CB -0.872 41.307 42.059 0.199 0.000 1.072 170 L HN 0.190 nan 8.230 nan 0.000 0.468 171 D N 0.650 121.100 120.400 0.083 0.000 2.133 171 D HA -0.180 4.462 4.640 0.004 0.000 0.195 171 D C 2.049 178.295 176.300 -0.089 0.000 0.997 171 D CA 1.609 55.612 54.000 0.005 0.000 0.840 171 D CB 0.127 40.923 40.800 -0.006 0.000 0.947 171 D HN 0.300 nan 8.370 nan 0.000 0.452 172 A N -0.604 122.062 122.820 -0.258 0.000 2.238 172 A HA 0.064 4.387 4.320 0.004 0.000 0.208 172 A C 0.065 177.257 177.584 -0.654 0.000 1.177 172 A CA 0.016 51.756 52.037 -0.495 0.000 0.804 172 A CB -0.290 18.302 19.000 -0.680 0.000 0.823 172 A HN 0.058 nan 8.150 nan 0.000 0.482 173 F N 0.124 120.081 119.950 0.011 0.000 2.359 173 F HA 0.332 4.861 4.527 0.004 0.000 0.370 173 F C -1.600 174.207 175.800 0.011 0.000 1.077 173 F CA -2.561 55.443 58.000 0.008 0.000 1.136 173 F CB 1.347 40.354 39.000 0.012 0.000 1.387 173 F HN 0.002 nan 8.300 nan 0.000 0.468 174 P HA -0.190 nan 4.420 nan 0.000 0.215 174 P C 1.684 179.036 177.300 0.087 0.000 1.153 174 P CA 1.196 64.341 63.100 0.076 0.000 0.853 174 P CB 0.663 32.386 31.700 0.038 0.000 0.788 175 L N -0.860 120.418 121.223 0.092 0.000 2.027 175 L HA -0.063 4.280 4.340 0.004 0.000 0.206 175 L C 2.842 179.761 176.870 0.080 0.000 1.074 175 L CA 1.481 56.358 54.840 0.061 0.000 0.745 175 L CB -1.863 40.209 42.059 0.023 0.000 0.898 175 L HN -0.099 nan 8.230 nan 0.000 0.433 176 L N -1.647 119.630 121.223 0.092 0.000 2.046 176 L HA -0.203 4.139 4.340 0.004 0.000 0.208 176 L C 2.531 179.504 176.870 0.172 0.000 1.077 176 L CA 0.973 55.869 54.840 0.092 0.000 0.747 176 L CB -0.500 41.587 42.059 0.046 0.000 0.896 176 L HN 0.216 nan 8.230 nan 0.000 0.432 177 S N -0.016 115.776 115.700 0.153 0.000 2.351 177 S HA -0.213 4.259 4.470 0.004 0.000 0.220 177 S C 2.177 176.835 174.600 0.097 0.000 1.035 177 S CA 1.395 59.667 58.200 0.121 0.000 1.031 177 S CB -0.359 62.901 63.200 0.100 0.000 0.928 177 S HN 0.508 nan 8.310 nan 0.000 0.433 178 A N 0.316 123.189 122.820 0.088 0.000 1.940 178 A HA -0.145 4.178 4.320 0.004 0.000 0.219 178 A C 1.955 179.579 177.584 0.068 0.000 1.176 178 A CA 1.743 53.814 52.037 0.058 0.000 0.631 178 A CB -0.947 18.079 19.000 0.044 0.000 0.814 178 A HN 0.628 nan 8.150 nan 0.000 0.446 179 Y N 0.612 120.888 120.300 -0.041 0.000 2.145 179 Y HA -0.190 4.362 4.550 0.003 0.000 0.286 179 Y C 2.310 178.175 175.900 -0.058 0.000 1.145 179 Y CA 2.029 60.087 58.100 -0.069 0.000 1.148 179 Y CB -0.415 38.007 38.460 -0.064 0.000 0.981 179 Y HN 0.062 nan 8.280 nan 0.000 0.507 180 V N 0.298 120.228 119.914 0.027 0.000 2.295 180 V HA -0.289 3.834 4.120 0.004 0.000 0.246 180 V C 2.634 178.670 176.094 -0.096 0.000 1.049 180 V CA 2.034 64.293 62.300 -0.069 0.000 1.024 180 V CB -1.615 30.232 31.823 0.040 0.000 0.648 180 V HN 0.642 nan 8.190 nan 0.000 0.447 181 G N -0.590 108.184 108.800 -0.043 0.000 2.421 181 G HA2 -0.308 3.654 3.960 0.004 0.000 0.216 181 G HA3 -0.308 3.654 3.960 0.004 0.000 0.216 181 G C 1.723 176.577 174.900 -0.077 0.000 1.171 181 G CA 1.019 46.093 45.100 -0.044 0.000 0.775 181 G HN 0.435 nan 8.290 nan 0.000 0.543 182 R N -0.212 120.225 120.500 -0.106 0.000 2.073 182 R HA 0.093 4.435 4.340 0.004 0.000 0.234 182 R C 2.577 178.777 176.300 -0.166 0.000 1.134 182 R CA 1.051 57.073 56.100 -0.131 0.000 0.952 182 R CB -0.348 29.860 30.300 -0.153 0.000 0.850 182 R HN 0.365 nan 8.270 nan 0.000 0.433 183 L N -0.028 121.034 121.223 -0.268 0.000 2.093 183 L HA -0.096 4.246 4.340 0.004 0.000 0.208 183 L C 2.293 179.080 176.870 -0.138 0.000 1.085 183 L CA 1.115 55.802 54.840 -0.255 0.000 0.755 183 L CB -0.258 41.522 42.059 -0.464 0.000 0.904 183 L HN 0.241 nan 8.230 nan 0.000 0.435 184 S N -0.059 115.566 115.700 -0.125 0.000 2.447 184 S HA -0.078 4.394 4.470 0.004 0.000 0.233 184 S C 1.916 176.491 174.600 -0.041 0.000 1.006 184 S CA 0.999 59.158 58.200 -0.068 0.000 0.957 184 S CB -0.062 63.103 63.200 -0.059 0.000 0.773 184 S HN 0.481 nan 8.310 nan 0.000 0.507 185 A N 1.064 123.856 122.820 -0.045 0.000 2.178 185 A HA 0.178 4.501 4.320 0.004 0.000 0.211 185 A C 0.904 178.483 177.584 -0.009 0.000 1.157 185 A CA -0.104 51.918 52.037 -0.025 0.000 0.780 185 A CB -0.073 18.909 19.000 -0.030 0.000 0.828 185 A HN 0.328 nan 8.150 nan 0.000 0.476 186 R N 0.653 121.149 120.500 -0.006 0.000 2.480 186 R HA 0.092 4.434 4.340 0.004 0.000 0.303 186 R C -1.714 174.606 176.300 0.034 0.000 0.985 186 R CA -1.051 55.062 56.100 0.022 0.000 1.051 186 R CB 0.100 30.424 30.300 0.041 0.000 0.935 186 R HN 0.166 nan 8.270 nan 0.000 0.410 187 P HA -0.315 nan 4.420 nan 0.000 0.216 187 P C 0.532 177.866 177.300 0.055 0.000 1.167 187 P CA 1.686 64.809 63.100 0.039 0.000 0.933 187 P CB 0.179 31.901 31.700 0.036 0.000 0.793 188 K N -1.067 119.372 120.400 0.066 0.000 2.097 188 K HA -0.094 4.228 4.320 0.004 0.000 0.206 188 K C 2.204 178.874 176.600 0.116 0.000 1.049 188 K CA 0.970 57.309 56.287 0.085 0.000 0.933 188 K CB -0.736 31.809 32.500 0.075 0.000 0.717 188 K HN 0.136 nan 8.250 nan 0.000 0.442 189 L N 1.243 122.528 121.223 0.102 0.000 2.056 189 L HA -0.198 4.144 4.340 0.004 0.000 0.207 189 L C 2.561 179.494 176.870 0.104 0.000 1.078 189 L CA 1.355 56.269 54.840 0.122 0.000 0.749 189 L CB -0.210 41.910 42.059 0.102 0.000 0.901 189 L HN 0.175 nan 8.230 nan 0.000 0.433 190 K N -0.094 120.341 120.400 0.057 0.000 2.032 190 K HA -0.212 4.111 4.320 0.004 0.000 0.209 190 K C 1.992 178.608 176.600 0.026 0.000 1.048 190 K CA 1.508 57.808 56.287 0.022 0.000 0.927 190 K CB -0.108 32.401 32.500 0.015 0.000 0.712 190 K HN 0.346 nan 8.250 nan 0.000 0.441 191 A N 0.660 123.517 122.820 0.061 0.000 1.902 191 A HA -0.166 4.156 4.320 0.004 0.000 0.217 191 A C 2.016 179.647 177.584 0.079 0.000 1.181 191 A CA 1.425 53.499 52.037 0.062 0.000 0.623 191 A CB -0.817 18.230 19.000 0.078 0.000 0.818 191 A HN 0.545 nan 8.150 nan 0.000 0.443 192 F N 0.535 120.482 119.950 -0.005 0.000 2.146 192 F HA -0.087 4.442 4.527 0.003 0.000 0.298 192 F C 1.822 177.575 175.800 -0.078 0.000 1.096 192 F CA 1.602 59.606 58.000 0.008 0.000 1.275 192 F CB -0.265 38.763 39.000 0.048 0.000 1.008 192 F HN 0.122 nan 8.300 nan 0.000 0.480 193 L N -0.134 120.949 121.223 -0.233 0.000 2.265 193 L HA -0.150 4.192 4.340 0.004 0.000 0.215 193 L C 2.508 179.190 176.870 -0.313 0.000 1.117 193 L CA 1.004 55.490 54.840 -0.589 0.000 0.782 193 L CB -0.888 40.931 42.059 -0.401 0.000 0.914 193 L HN 0.292 nan 8.230 nan 0.000 0.441 194 A N -0.712 122.018 122.820 -0.151 0.000 2.147 194 A HA 0.040 4.362 4.320 0.004 0.000 0.211 194 A C 1.401 178.956 177.584 -0.050 0.000 1.160 194 A CA 0.413 52.414 52.037 -0.060 0.000 0.781 194 A CB -0.204 18.778 19.000 -0.030 0.000 0.842 194 A HN 0.406 nan 8.150 nan 0.000 0.475 195 S N 0.055 115.694 115.700 -0.101 0.000 2.573 195 S HA 0.236 4.709 4.470 0.004 0.000 0.277 195 S C -1.551 173.014 174.600 -0.057 0.000 1.346 195 S CA -0.531 57.620 58.200 -0.081 0.000 1.034 195 S CB 0.600 63.735 63.200 -0.109 0.000 0.879 195 S HN 0.109 nan 8.310 nan 0.000 0.528 196 P HA -0.096 nan 4.420 nan 0.000 0.218 196 P C 1.371 178.656 177.300 -0.024 0.000 1.149 196 P CA 1.283 64.372 63.100 -0.019 0.000 0.817 196 P CB -0.053 31.639 31.700 -0.013 0.000 0.785 197 E N -1.499 118.681 120.200 -0.033 0.000 2.160 197 E HA -0.246 4.106 4.350 0.004 0.000 0.195 197 E C 1.700 178.293 176.600 -0.011 0.000 0.991 197 E CA 1.041 57.438 56.400 -0.005 0.000 0.810 197 E CB -0.366 29.346 29.700 0.021 0.000 0.742 197 E HN 0.267 nan 8.360 nan 0.000 0.466 198 Y N -0.373 119.767 120.300 -0.267 0.000 2.382 198 Y HA 0.031 4.584 4.550 0.004 0.000 0.292 198 Y C 2.044 177.869 175.900 -0.125 0.000 1.151 198 Y CA 0.816 58.755 58.100 -0.268 0.000 1.198 198 Y CB -0.130 37.968 38.460 -0.604 0.000 1.195 198 Y HN -0.129 nan 8.280 nan 0.000 0.530 199 V N 1.594 121.553 119.914 0.075 0.000 2.392 199 V HA -0.311 3.811 4.120 0.004 0.000 0.249 199 V C 1.233 177.291 176.094 -0.059 0.000 1.059 199 V CA 2.204 64.521 62.300 0.028 0.000 1.051 199 V CB -0.692 31.169 31.823 0.064 0.000 0.658 199 V HN 0.459 nan 8.190 nan 0.000 0.455 200 N N -0.054 118.616 118.700 -0.050 0.000 2.370 200 N HA 0.132 4.874 4.740 0.004 0.000 0.198 200 N C -0.142 175.334 175.510 -0.055 0.000 1.156 200 N CA 0.163 53.187 53.050 -0.044 0.000 0.839 200 N CB 0.171 38.644 38.487 -0.023 0.000 0.989 200 N HN 0.282 nan 8.380 nan 0.000 0.468 201 L N 2.132 123.297 121.223 -0.098 0.000 2.307 201 L HA 0.460 4.803 4.340 0.004 0.000 0.284 201 L C -2.062 174.742 176.870 -0.109 0.000 1.023 201 L CA -2.257 52.533 54.840 -0.084 0.000 0.810 201 L CB 1.445 43.456 42.059 -0.080 0.000 1.231 201 L HN -0.061 nan 8.230 nan 0.000 0.423 202 P HA 0.198 nan 4.420 nan 0.000 0.274 202 P C 1.045 178.310 177.300 -0.058 0.000 1.237 202 P CA -0.180 62.879 63.100 -0.068 0.000 0.793 202 P CB 1.130 32.795 31.700 -0.058 0.000 0.977 203 I N 0.563 121.101 120.570 -0.052 0.000 2.252 203 I HA -0.206 3.966 4.170 0.004 0.000 0.245 203 I C 0.973 177.122 176.117 0.054 0.000 1.102 203 I CA 1.586 62.882 61.300 -0.007 0.000 1.385 203 I CB -0.393 37.620 38.000 0.022 0.000 1.064 203 I HN 0.448 nan 8.210 nan 0.000 0.414 204 N N -0.926 117.777 118.700 0.005 0.000 2.653 204 N HA 0.389 5.131 4.740 0.004 0.000 0.294 204 N C 0.602 176.103 175.510 -0.015 0.000 1.305 204 N CA -0.153 52.904 53.050 0.013 0.000 0.827 204 N CB 1.048 39.415 38.487 -0.200 0.000 1.415 204 N HN -0.054 nan 8.380 nan 0.000 0.546 205 G N -0.727 108.110 108.800 0.062 0.000 2.986 205 G HA2 -0.092 3.870 3.960 0.004 0.000 0.213 205 G HA3 -0.092 3.870 3.960 0.004 0.000 0.213 205 G C 0.442 175.322 174.900 -0.033 0.000 1.156 205 G CA 0.037 45.141 45.100 0.006 0.000 0.763 205 G HN 0.660 nan 8.290 nan 0.000 0.547 206 N N -0.238 118.387 118.700 -0.124 0.000 2.214 206 N HA 0.191 4.933 4.740 0.004 0.000 0.214 206 N C 1.390 176.773 175.510 -0.211 0.000 1.132 206 N CA 0.217 53.173 53.050 -0.157 0.000 0.856 206 N CB 0.069 38.438 38.487 -0.197 0.000 1.020 206 N HN 0.279 nan 8.380 nan 0.000 0.509 207 G N 0.246 108.925 108.800 -0.201 0.000 2.168 207 G HA2 -0.317 3.645 3.960 0.004 0.000 0.263 207 G HA3 -0.317 3.645 3.960 0.004 0.000 0.263 207 G C -0.272 174.467 174.900 -0.267 0.000 0.977 207 G CA 0.480 45.465 45.100 -0.192 0.000 0.659 207 G HN 0.498 nan 8.290 nan 0.000 0.533 208 K N 0.167 120.338 120.400 -0.382 0.000 2.118 208 K HA 0.670 4.992 4.320 0.004 0.000 0.254 208 K C 0.451 176.821 176.600 -0.383 0.000 0.961 208 K CA -0.279 55.681 56.287 -0.544 0.000 0.876 208 K CB 1.322 33.314 32.500 -0.848 0.000 1.077 208 K HN 0.659 nan 8.250 nan 0.000 0.440 209 Q N 0.000 119.628 119.800 -0.288 0.000 2.315 209 Q HA 0.000 4.342 4.340 0.004 0.000 0.214 209 Q CA 0.000 55.772 55.803 -0.051 0.000 1.022 209 Q CB 0.000 28.720 28.738 -0.030 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481