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 3gp3_1_C DATA FIRST_RESID 1 DATA SEQUENCE MYKLVLIRHG ESTWNKENRF TGWVDVDLTE QGNREARQAG QLLKEAGYTF DATA SEQUENCE DIAYTSVLKR AIRTLWHVQD QMDLMYVPVV HSWRLNERHY GALSGLNKAE DATA SEQUENCE TAAKYGDEQV LVWRRSYDTP PPALEPGDER APYADPRYAK VPREQLPLTE DATA SEQUENCE CLKDTVARVL PLWNESIAPA VKAGKQVLIA AHGNSLRALI KYLDGISDAD DATA SEQUENCE IVGLNIPNGV PLVYELDESL TPIRHYYLGD 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.048 176.300 -0.420 0.000 1.140 1 M CA 0.000 55.103 55.300 -0.328 0.000 0.988 1 M CB 0.000 32.534 32.600 -0.110 0.000 1.302 2 Y N 1.508 121.857 120.300 0.082 0.000 2.536 2 Y HA 0.643 5.192 4.550 -0.000 0.000 0.347 2 Y C -0.542 175.432 175.900 0.124 0.000 1.000 2 Y CA -0.838 57.320 58.100 0.096 0.000 1.051 2 Y CB 1.855 40.377 38.460 0.103 0.000 1.259 2 Y HN 0.386 nan 8.280 nan 0.000 0.468 3 K N 2.257 122.839 120.400 0.303 0.000 2.324 3 K HA 0.651 4.971 4.320 -0.000 0.000 0.253 3 K C -1.775 175.003 176.600 0.296 0.000 0.932 3 K CA -1.007 55.445 56.287 0.275 0.000 0.799 3 K CB 2.731 35.391 32.500 0.266 0.000 1.154 3 K HN 0.489 nan 8.250 nan 0.000 0.425 4 L N 2.498 123.894 121.223 0.287 0.000 2.385 4 L HA 0.460 4.800 4.340 -0.000 0.000 0.273 4 L C -1.445 175.573 176.870 0.247 0.000 0.990 4 L CA -0.683 54.318 54.840 0.267 0.000 0.821 4 L CB 2.034 44.239 42.059 0.243 0.000 1.279 4 L HN 0.349 nan 8.230 nan 0.000 0.412 5 V N 6.007 126.059 119.914 0.229 0.000 2.459 5 V HA 0.522 4.642 4.120 -0.000 0.000 0.295 5 V C -0.105 176.017 176.094 0.048 0.000 1.029 5 V CA -0.543 61.849 62.300 0.153 0.000 0.874 5 V CB 1.560 33.528 31.823 0.241 0.000 0.985 5 V HN 0.639 nan 8.190 nan 0.000 0.438 6 L N 5.507 126.758 121.223 0.048 0.000 2.334 6 L HA 0.721 5.061 4.340 -0.000 0.000 0.273 6 L C -0.627 176.252 176.870 0.014 0.000 1.013 6 L CA -0.618 54.232 54.840 0.017 0.000 0.816 6 L CB 2.167 44.247 42.059 0.034 0.000 1.278 6 L HN 0.552 nan 8.230 nan 0.000 0.431 7 I N 1.872 122.434 120.570 -0.014 0.000 2.680 7 I HA 0.340 4.510 4.170 -0.000 0.000 0.291 7 I C -0.717 175.370 176.117 -0.049 0.000 1.244 7 I CA -0.516 60.777 61.300 -0.013 0.000 1.042 7 I CB 2.258 40.244 38.000 -0.024 0.000 1.277 7 I HN 0.659 nan 8.210 nan 0.000 0.423 8 R N 4.981 125.441 120.500 -0.066 0.000 2.441 8 R HA 0.300 4.640 4.340 -0.000 0.000 0.284 8 R C -0.527 175.650 176.300 -0.205 0.000 1.070 8 R CA -0.338 55.663 56.100 -0.164 0.000 1.047 8 R CB 0.573 30.758 30.300 -0.190 0.000 1.016 8 R HN 0.735 nan 8.270 nan 0.000 0.477 9 H N 1.077 120.062 119.070 -0.141 0.000 2.998 9 H HA 0.157 4.712 4.556 -0.000 0.000 0.353 9 H C 0.574 175.869 175.328 -0.055 0.000 1.099 9 H CA 0.052 56.026 56.048 -0.123 0.000 1.393 9 H CB 0.231 29.885 29.762 -0.180 0.000 1.343 9 H HN 0.749 nan 8.280 nan 0.000 0.609 10 G N 1.092 109.958 108.800 0.110 0.000 2.732 10 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.244 10 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.244 10 G C -0.388 174.633 174.900 0.201 0.000 1.226 10 G CA -0.431 44.720 45.100 0.085 0.000 0.860 10 G HN 0.957 nan 8.290 nan 0.000 0.583 11 E N -0.453 119.808 120.200 0.102 0.000 2.652 11 E HA 0.108 4.458 4.350 -0.000 0.000 0.255 11 E C 0.784 177.467 176.600 0.137 0.000 0.952 11 E CA 0.170 56.641 56.400 0.119 0.000 0.947 11 E CB 0.198 29.935 29.700 0.062 0.000 0.912 11 E HN 0.481 nan 8.360 nan 0.000 0.489 12 S N 2.330 118.130 115.700 0.166 0.000 2.713 12 S HA 0.160 4.629 4.470 -0.000 0.000 0.283 12 S C 1.351 176.008 174.600 0.094 0.000 1.161 12 S CA -0.084 58.161 58.200 0.075 0.000 0.999 12 S CB 1.528 64.724 63.200 -0.007 0.000 1.039 12 S HN 0.667 nan 8.310 nan 0.000 0.548 13 T N -1.661 112.925 114.554 0.053 0.000 2.720 13 T HA -0.136 4.214 4.350 -0.000 0.000 0.268 13 T C 1.140 176.028 174.700 0.312 0.000 1.037 13 T CA 1.109 63.288 62.100 0.132 0.000 1.144 13 T CB -0.666 68.251 68.868 0.081 0.000 0.864 13 T HN 0.702 nan 8.240 nan 0.000 0.444 14 W N 2.507 123.816 121.300 0.015 0.000 2.584 14 W HA 0.291 4.951 4.660 0.000 0.000 0.264 14 W C 2.058 178.585 176.519 0.013 0.000 1.264 14 W CA -0.648 56.704 57.345 0.012 0.000 1.306 14 W CB -1.273 28.198 29.460 0.018 0.000 1.110 14 W HN 0.466 nan 8.180 nan 0.000 0.606 15 N N 0.480 119.335 118.700 0.258 0.000 2.084 15 N HA -0.201 4.539 4.740 -0.000 0.000 0.190 15 N C 1.859 177.429 175.510 0.099 0.000 1.030 15 N CA 1.498 54.645 53.050 0.162 0.000 0.849 15 N CB -0.366 38.220 38.487 0.164 0.000 1.012 15 N HN 0.061 nan 8.380 nan 0.000 0.423 16 K N 1.560 122.024 120.400 0.107 0.000 2.057 16 K HA -0.150 4.170 4.320 -0.000 0.000 0.207 16 K C 1.082 177.708 176.600 0.044 0.000 1.049 16 K CA 1.325 57.653 56.287 0.068 0.000 0.931 16 K CB 0.069 32.615 32.500 0.076 0.000 0.714 16 K HN 0.264 nan 8.250 nan 0.000 0.440 17 E N 0.563 120.799 120.200 0.060 0.000 2.502 17 E HA -0.081 4.269 4.350 -0.000 0.000 0.194 17 E C -0.207 176.339 176.600 -0.090 0.000 1.062 17 E CA -0.151 56.239 56.400 -0.017 0.000 0.867 17 E CB -0.141 29.536 29.700 -0.038 0.000 0.888 17 E HN 0.316 nan 8.360 nan 0.000 0.510 18 N N 1.802 120.460 118.700 -0.070 0.000 2.705 18 N HA -0.211 4.529 4.740 -0.000 0.000 0.255 18 N C -1.317 174.030 175.510 -0.271 0.000 1.008 18 N CA 0.671 53.637 53.050 -0.140 0.000 0.742 18 N CB -0.738 37.671 38.487 -0.130 0.000 0.906 18 N HN 0.159 nan 8.380 nan 0.000 0.541 19 R N 0.011 120.358 120.500 -0.256 0.000 2.778 19 R HA 0.460 4.800 4.340 -0.000 0.000 0.277 19 R C -0.267 175.890 176.300 -0.239 0.000 0.977 19 R CA -0.826 55.043 56.100 -0.385 0.000 0.950 19 R CB 0.733 30.663 30.300 -0.618 0.000 1.165 19 R HN 0.034 nan 8.270 nan 0.000 0.474 20 F N 0.277 120.117 119.950 -0.182 0.000 2.456 20 F HA 0.135 4.662 4.527 -0.000 0.000 0.358 20 F C 1.444 177.321 175.800 0.130 0.000 1.095 20 F CA 0.322 58.197 58.000 -0.209 0.000 1.216 20 F CB 1.114 39.759 39.000 -0.592 0.000 1.125 20 F HN 0.520 nan 8.300 nan 0.000 0.549 21 T N 0.767 115.633 114.554 0.520 0.000 3.151 21 T HA 0.353 4.703 4.350 -0.000 0.000 0.239 21 T C 1.474 176.414 174.700 0.401 0.000 0.979 21 T CA 0.506 62.948 62.100 0.569 0.000 1.194 21 T CB -0.465 68.654 68.868 0.419 0.000 0.982 21 T HN 0.934 nan 8.240 nan 0.000 0.428 22 G N 1.195 110.241 108.800 0.409 0.000 2.622 22 G HA2 -0.278 3.681 3.960 -0.000 0.000 0.307 22 G HA3 -0.278 3.681 3.960 -0.000 0.000 0.307 22 G C 0.337 175.358 174.900 0.202 0.000 1.226 22 G CA 0.606 45.854 45.100 0.246 0.000 0.997 22 G HN 0.452 nan 8.290 nan 0.000 0.551 23 W N 1.203 122.343 121.300 -0.267 0.000 3.256 23 W HA 0.489 5.149 4.660 -0.000 0.000 0.269 23 W C 1.219 177.662 176.519 -0.127 0.000 1.310 23 W CA -0.112 57.115 57.345 -0.197 0.000 1.673 23 W CB -0.848 28.481 29.460 -0.218 0.000 1.115 23 W HN 0.348 nan 8.180 nan 0.000 0.686 24 V N 1.797 121.751 119.914 0.066 0.000 2.655 24 V HA -0.112 4.008 4.120 -0.000 0.000 0.300 24 V C 0.521 176.508 176.094 -0.179 0.000 1.044 24 V CA 0.101 62.369 62.300 -0.054 0.000 1.095 24 V CB 0.752 32.512 31.823 -0.105 0.000 0.952 24 V HN -0.170 nan 8.190 nan 0.000 0.485 25 D N 3.753 124.045 120.400 -0.180 0.000 2.896 25 D HA 0.230 4.870 4.640 -0.000 0.000 0.240 25 D C 0.118 176.252 176.300 -0.277 0.000 1.193 25 D CA -0.183 53.703 54.000 -0.190 0.000 0.983 25 D CB 0.109 40.832 40.800 -0.129 0.000 1.074 25 D HN 0.478 nan 8.370 nan 0.000 0.496 26 V N -0.956 118.716 119.914 -0.403 0.000 3.083 26 V HA 0.469 4.589 4.120 -0.000 0.000 0.306 26 V C 0.497 176.415 176.094 -0.293 0.000 1.077 26 V CA -0.691 61.335 62.300 -0.458 0.000 1.073 26 V CB 1.666 33.024 31.823 -0.775 0.000 1.081 26 V HN 0.038 nan 8.190 nan 0.000 0.474 27 D N 0.576 120.842 120.400 -0.224 0.000 2.442 27 D HA 0.487 5.127 4.640 -0.000 0.000 0.254 27 D C -0.231 176.004 176.300 -0.107 0.000 1.069 27 D CA -0.645 53.264 54.000 -0.152 0.000 1.017 27 D CB 1.681 42.416 40.800 -0.108 0.000 1.172 27 D HN 0.687 nan 8.370 nan 0.000 0.561 28 L N 0.819 122.005 121.223 -0.062 0.000 2.439 28 L HA 0.173 4.512 4.340 -0.000 0.000 0.269 28 L C 1.240 178.118 176.870 0.013 0.000 1.179 28 L CA -0.293 54.544 54.840 -0.006 0.000 0.828 28 L CB 0.702 42.782 42.059 0.035 0.000 1.106 28 L HN 0.485 nan 8.230 nan 0.000 0.467 29 T N -2.120 112.452 114.554 0.029 0.000 2.788 29 T HA 0.043 4.393 4.350 -0.000 0.000 0.287 29 T C 0.888 175.605 174.700 0.028 0.000 1.007 29 T CA -0.559 61.560 62.100 0.032 0.000 1.005 29 T CB 1.268 70.159 68.868 0.038 0.000 1.012 29 T HN 0.633 nan 8.240 nan 0.000 0.530 30 E N 0.089 120.304 120.200 0.025 0.000 2.085 30 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 30 E C 2.238 178.837 176.600 -0.002 0.000 0.994 30 E CA 1.850 58.260 56.400 0.016 0.000 0.801 30 E CB -0.524 29.187 29.700 0.017 0.000 0.743 30 E HN 0.822 nan 8.360 nan 0.000 0.453 31 Q N -0.623 119.179 119.800 0.003 0.000 2.061 31 Q HA -0.152 4.188 4.340 -0.000 0.000 0.204 31 Q C 2.105 178.098 176.000 -0.012 0.000 0.984 31 Q CA 2.038 57.838 55.803 -0.004 0.000 0.846 31 Q CB -0.664 28.077 28.738 0.006 0.000 0.902 31 Q HN 0.409 nan 8.270 nan 0.000 0.421 32 G N 0.634 109.437 108.800 0.006 0.000 2.408 32 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.217 32 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.217 32 G C 1.281 176.163 174.900 -0.030 0.000 1.150 32 G CA 0.689 45.796 45.100 0.012 0.000 0.776 32 G HN 0.336 nan 8.290 nan 0.000 0.542 33 N N 0.491 119.160 118.700 -0.052 0.000 2.069 33 N HA -0.109 4.631 4.740 -0.000 0.000 0.191 33 N C 2.213 177.511 175.510 -0.353 0.000 1.031 33 N CA 0.765 53.681 53.050 -0.223 0.000 0.852 33 N CB -0.328 38.101 38.487 -0.097 0.000 1.018 33 N HN 0.218 nan 8.380 nan 0.000 0.423 34 R N 1.672 122.068 120.500 -0.174 0.000 2.081 34 R HA -0.093 4.247 4.340 -0.000 0.000 0.235 34 R C 1.640 177.878 176.300 -0.103 0.000 1.131 34 R CA 1.245 57.267 56.100 -0.129 0.000 0.960 34 R CB -0.069 30.193 30.300 -0.064 0.000 0.856 34 R HN 0.388 nan 8.270 nan 0.000 0.436 35 E N -0.180 119.974 120.200 -0.077 0.000 2.058 35 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 35 E C 1.988 178.558 176.600 -0.050 0.000 0.997 35 E CA 1.403 57.773 56.400 -0.051 0.000 0.801 35 E CB -0.164 29.515 29.700 -0.035 0.000 0.746 35 E HN 0.413 nan 8.360 nan 0.000 0.450 36 A N 1.473 124.251 122.820 -0.069 0.000 1.877 36 A HA -0.210 4.110 4.320 -0.000 0.000 0.216 36 A C 2.081 179.660 177.584 -0.009 0.000 1.186 36 A CA 1.424 53.450 52.037 -0.018 0.000 0.620 36 A CB -0.423 18.601 19.000 0.041 0.000 0.822 36 A HN 0.076 nan 8.150 nan 0.000 0.443 37 R N -1.231 119.203 120.500 -0.110 0.000 2.081 37 R HA -0.152 4.188 4.340 -0.000 0.000 0.235 37 R C 2.856 179.158 176.300 0.003 0.000 1.131 37 R CA 1.825 57.904 56.100 -0.034 0.000 0.960 37 R CB -0.664 29.584 30.300 -0.087 0.000 0.856 37 R HN 0.717 nan 8.270 nan 0.000 0.436 38 Q N 0.692 120.481 119.800 -0.018 0.000 2.096 38 Q HA -0.101 4.239 4.340 -0.000 0.000 0.204 38 Q C 2.151 178.162 176.000 0.017 0.000 0.982 38 Q CA 1.800 57.604 55.803 0.001 0.000 0.850 38 Q CB -0.753 27.979 28.738 -0.010 0.000 0.901 38 Q HN 0.559 nan 8.270 nan 0.000 0.422 39 A N 0.753 123.584 122.820 0.017 0.000 1.902 39 A HA 0.176 4.496 4.320 -0.000 0.000 0.217 39 A C 2.721 180.339 177.584 0.057 0.000 1.181 39 A CA 1.866 53.921 52.037 0.030 0.000 0.623 39 A CB -1.050 17.964 19.000 0.024 0.000 0.818 39 A HN 0.791 nan 8.150 nan 0.000 0.443 40 G N -1.326 107.518 108.800 0.073 0.000 2.422 40 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.218 40 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.218 40 G C 1.589 176.545 174.900 0.092 0.000 1.146 40 G CA 0.936 46.099 45.100 0.104 0.000 0.769 40 G HN 0.441 nan 8.290 nan 0.000 0.547 41 Q N -0.390 119.452 119.800 0.070 0.000 2.079 41 Q HA 0.024 4.364 4.340 -0.000 0.000 0.200 41 Q C 2.656 178.694 176.000 0.063 0.000 0.974 41 Q CA 0.525 56.365 55.803 0.062 0.000 0.840 41 Q CB -0.550 28.216 28.738 0.047 0.000 0.898 41 Q HN 0.377 nan 8.270 nan 0.000 0.430 42 L N 0.555 121.811 121.223 0.055 0.000 2.012 42 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 42 L C 2.260 179.172 176.870 0.069 0.000 1.073 42 L CA 1.506 56.378 54.840 0.054 0.000 0.748 42 L CB -0.981 41.100 42.059 0.037 0.000 0.891 42 L HN 0.175 nan 8.230 nan 0.000 0.431 43 L N -0.939 120.326 121.223 0.070 0.000 2.056 43 L HA -0.222 4.118 4.340 -0.000 0.000 0.207 43 L C 2.589 179.554 176.870 0.159 0.000 1.078 43 L CA 1.418 56.311 54.840 0.089 0.000 0.749 43 L CB -0.551 41.586 42.059 0.131 0.000 0.901 43 L HN 0.273 nan 8.230 nan 0.000 0.433 44 K N 0.564 121.037 120.400 0.122 0.000 2.057 44 K HA -0.220 4.100 4.320 -0.000 0.000 0.207 44 K C 1.882 178.540 176.600 0.096 0.000 1.049 44 K CA 1.679 58.027 56.287 0.103 0.000 0.931 44 K CB -0.015 32.536 32.500 0.085 0.000 0.714 44 K HN 0.329 nan 8.250 nan 0.000 0.440 45 E N -0.185 120.070 120.200 0.092 0.000 2.153 45 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 45 E C 1.642 178.302 176.600 0.100 0.000 0.988 45 E CA 1.060 57.508 56.400 0.080 0.000 0.811 45 E CB -0.037 29.704 29.700 0.068 0.000 0.746 45 E HN 0.439 nan 8.360 nan 0.000 0.466 46 A N -0.034 122.882 122.820 0.161 0.000 2.238 46 A HA 0.255 4.575 4.320 -0.000 0.000 0.208 46 A C 1.697 179.391 177.584 0.183 0.000 1.177 46 A CA 0.775 52.948 52.037 0.227 0.000 0.804 46 A CB -0.218 19.009 19.000 0.378 0.000 0.823 46 A HN 0.328 nan 8.150 nan 0.000 0.482 47 G N -2.224 106.652 108.800 0.127 0.000 2.143 47 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.249 47 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.249 47 G C 0.000 174.860 174.900 -0.067 0.000 0.981 47 G CA 0.280 45.388 45.100 0.013 0.000 0.665 47 G HN 0.463 nan 8.290 nan 0.000 0.528 48 Y N 0.303 120.552 120.300 -0.085 0.000 2.336 48 Y HA 0.560 5.110 4.550 -0.000 0.000 0.331 48 Y C 1.133 176.824 175.900 -0.348 0.000 1.211 48 Y CA 1.035 59.007 58.100 -0.214 0.000 1.346 48 Y CB 1.506 39.838 38.460 -0.213 0.000 1.271 48 Y HN 0.137 nan 8.280 nan 0.000 0.538 49 T N 2.769 117.084 114.554 -0.399 0.000 2.865 49 T HA 0.700 5.050 4.350 -0.000 0.000 0.294 49 T C -1.756 172.499 174.700 -0.742 0.000 1.119 49 T CA -0.637 61.209 62.100 -0.423 0.000 1.007 49 T CB 0.605 69.383 68.868 -0.149 0.000 1.225 49 T HN 0.300 nan 8.240 nan 0.000 0.515 50 F N 0.835 120.825 119.950 0.067 0.000 2.588 50 F HA 0.462 4.988 4.527 -0.000 0.000 0.310 50 F C 0.914 176.720 175.800 0.010 0.000 1.082 50 F CA -1.016 57.013 58.000 0.049 0.000 0.929 50 F CB 1.946 40.965 39.000 0.032 0.000 1.254 50 F HN 0.513 nan 8.300 nan 0.000 0.455 51 D N 1.058 121.581 120.400 0.205 0.000 2.338 51 D HA 0.211 4.851 4.640 -0.000 0.000 0.208 51 D C 0.041 176.375 176.300 0.058 0.000 0.997 51 D CA 1.103 55.169 54.000 0.110 0.000 0.880 51 D CB 1.524 42.381 40.800 0.096 0.000 0.980 51 D HN 0.354 nan 8.370 nan 0.000 0.509 52 I N -0.341 120.267 120.570 0.065 0.000 2.908 52 I HA 0.479 4.649 4.170 -0.000 0.000 0.300 52 I C -2.057 174.009 176.117 -0.084 0.000 1.385 52 I CA -0.718 60.549 61.300 -0.055 0.000 1.004 52 I CB 2.118 40.070 38.000 -0.080 0.000 1.309 52 I HN -0.155 nan 8.210 nan 0.000 0.449 53 A N 4.848 127.532 122.820 -0.225 0.000 2.454 53 A HA 0.837 5.157 4.320 -0.000 0.000 0.302 53 A C -2.190 175.159 177.584 -0.392 0.000 1.079 53 A CA -0.323 51.581 52.037 -0.221 0.000 0.731 53 A CB 1.347 20.218 19.000 -0.214 0.000 1.299 53 A HN 0.618 nan 8.150 nan 0.000 0.413 54 Y N -0.220 119.986 120.300 -0.157 0.000 2.446 54 Y HA 0.727 5.277 4.550 -0.000 0.000 0.345 54 Y C 0.757 176.569 175.900 -0.147 0.000 0.984 54 Y CA -0.040 57.973 58.100 -0.146 0.000 1.058 54 Y CB 2.774 41.177 38.460 -0.095 0.000 1.220 54 Y HN 0.822 nan 8.280 nan 0.000 0.455 55 T N 0.272 114.810 114.554 -0.027 0.000 2.681 55 T HA 0.505 4.855 4.350 -0.000 0.000 0.296 55 T C -0.359 174.361 174.700 0.033 0.000 1.157 55 T CA -0.463 61.624 62.100 -0.022 0.000 1.025 55 T CB 0.803 69.623 68.868 -0.080 0.000 1.441 55 T HN 0.706 nan 8.240 nan 0.000 0.504 56 S N -0.057 115.681 115.700 0.063 0.000 2.607 56 S HA 0.380 4.850 4.470 -0.000 0.000 0.272 56 S C 1.295 175.943 174.600 0.080 0.000 1.166 56 S CA 0.248 58.498 58.200 0.083 0.000 1.021 56 S CB 0.307 63.620 63.200 0.188 0.000 1.113 56 S HN 1.171 nan 8.310 nan 0.000 0.531 57 V N -1.709 118.218 119.914 0.022 0.000 3.542 57 V HA 0.467 4.587 4.120 -0.000 0.000 0.296 57 V C -0.099 175.943 176.094 -0.086 0.000 1.364 57 V CA -0.235 62.046 62.300 -0.031 0.000 1.118 57 V CB -1.247 30.535 31.823 -0.068 0.000 0.972 57 V HN 0.571 nan 8.190 nan 0.000 0.430 58 L N 1.958 123.152 121.223 -0.048 0.000 2.275 58 L HA 0.455 4.795 4.340 -0.000 0.000 0.288 58 L C 1.585 178.393 176.870 -0.103 0.000 1.046 58 L CA -0.529 54.269 54.840 -0.069 0.000 0.805 58 L CB 1.769 43.807 42.059 -0.036 0.000 1.193 58 L HN 0.259 nan 8.230 nan 0.000 0.426 59 K N 3.884 124.183 120.400 -0.169 0.000 2.209 59 K HA -0.161 4.159 4.320 -0.000 0.000 0.204 59 K C 1.752 178.206 176.600 -0.243 0.000 1.048 59 K CA 1.153 57.296 56.287 -0.240 0.000 0.940 59 K CB -0.079 32.274 32.500 -0.244 0.000 0.729 59 K HN 0.645 nan 8.250 nan 0.000 0.451 60 R N 0.921 121.292 120.500 -0.216 0.000 2.096 60 R HA -0.051 4.289 4.340 -0.000 0.000 0.235 60 R C 2.237 178.420 176.300 -0.195 0.000 1.127 60 R CA 1.364 57.318 56.100 -0.243 0.000 0.968 60 R CB -0.611 29.428 30.300 -0.435 0.000 0.861 60 R HN 0.238 nan 8.270 nan 0.000 0.440 61 A N 1.770 124.467 122.820 -0.205 0.000 1.897 61 A HA 0.035 4.355 4.320 -0.000 0.000 0.215 61 A C 2.296 179.780 177.584 -0.167 0.000 1.181 61 A CA 0.975 52.898 52.037 -0.190 0.000 0.620 61 A CB -0.341 18.489 19.000 -0.283 0.000 0.821 61 A HN 0.275 nan 8.150 nan 0.000 0.443 62 I N -0.948 119.490 120.570 -0.221 0.000 2.179 62 I HA -0.238 3.932 4.170 -0.000 0.000 0.242 62 I C 2.704 178.495 176.117 -0.544 0.000 1.088 62 I CA 1.645 62.738 61.300 -0.344 0.000 1.357 62 I CB -0.320 37.440 38.000 -0.400 0.000 1.051 62 I HN 0.313 nan 8.210 nan 0.000 0.409 63 R N 0.462 120.654 120.500 -0.513 0.000 2.120 63 R HA -0.143 4.197 4.340 -0.000 0.000 0.234 63 R C 2.267 178.540 176.300 -0.044 0.000 1.123 63 R CA 1.803 57.675 56.100 -0.380 0.000 0.975 63 R CB -0.199 29.959 30.300 -0.236 0.000 0.866 63 R HN 0.292 nan 8.270 nan 0.000 0.446 64 T N 1.634 116.187 114.554 -0.003 0.000 2.708 64 T HA -0.172 4.178 4.350 -0.000 0.000 0.266 64 T C 1.647 176.405 174.700 0.098 0.000 1.037 64 T CA 1.355 63.514 62.100 0.099 0.000 1.146 64 T CB -0.228 68.667 68.868 0.046 0.000 0.865 64 T HN 0.181 nan 8.240 nan 0.000 0.435 65 L N 0.008 121.243 121.223 0.020 0.000 2.012 65 L HA -0.052 4.288 4.340 -0.000 0.000 0.210 65 L C 2.074 179.056 176.870 0.186 0.000 1.073 65 L CA 1.719 56.590 54.840 0.051 0.000 0.748 65 L CB -0.857 41.197 42.059 -0.009 0.000 0.891 65 L HN 0.294 nan 8.230 nan 0.000 0.431 66 W N 0.019 121.292 121.300 -0.044 0.000 2.338 66 W HA -0.204 4.456 4.660 -0.000 0.000 0.304 66 W C 2.968 179.439 176.519 -0.081 0.000 1.212 66 W CA 1.621 58.912 57.345 -0.089 0.000 1.264 66 W CB -1.319 28.041 29.460 -0.168 0.000 1.142 66 W HN 0.365 nan 8.180 nan 0.000 0.512 67 H N -0.987 118.225 119.070 0.237 0.000 2.353 67 H HA -0.094 4.462 4.556 -0.000 0.000 0.300 67 H C 2.266 177.656 175.328 0.104 0.000 1.090 67 H CA 2.010 58.142 56.048 0.140 0.000 1.327 67 H CB -0.789 29.035 29.762 0.103 0.000 1.383 67 H HN -0.041 nan 8.280 nan 0.000 0.508 68 V N 1.220 121.269 119.914 0.224 0.000 2.307 68 V HA -0.249 3.871 4.120 -0.000 0.000 0.245 68 V C 2.486 178.665 176.094 0.140 0.000 1.045 68 V CA 1.620 64.013 62.300 0.155 0.000 1.024 68 V CB -0.481 31.408 31.823 0.109 0.000 0.651 68 V HN 0.399 nan 8.190 nan 0.000 0.449 69 Q N -0.552 119.320 119.800 0.119 0.000 2.061 69 Q HA -0.283 4.057 4.340 -0.000 0.000 0.204 69 Q C 2.163 178.200 176.000 0.061 0.000 0.984 69 Q CA 2.008 57.855 55.803 0.073 0.000 0.846 69 Q CB -0.330 28.431 28.738 0.039 0.000 0.902 69 Q HN 0.616 nan 8.270 nan 0.000 0.421 70 D N 0.167 120.608 120.400 0.068 0.000 2.084 70 D HA -0.171 4.469 4.640 -0.000 0.000 0.194 70 D C 1.947 178.295 176.300 0.081 0.000 0.990 70 D CA 1.192 55.227 54.000 0.058 0.000 0.826 70 D CB 0.091 40.930 40.800 0.064 0.000 0.971 70 D HN 0.114 nan 8.370 nan 0.000 0.453 71 Q N -0.571 119.293 119.800 0.107 0.000 2.226 71 Q HA -0.037 4.303 4.340 -0.000 0.000 0.204 71 Q C 2.183 178.237 176.000 0.091 0.000 0.975 71 Q CA 0.752 56.614 55.803 0.097 0.000 0.866 71 Q CB -0.213 28.587 28.738 0.103 0.000 0.915 71 Q HN 0.497 nan 8.270 nan 0.000 0.440 72 M N -0.133 119.527 119.600 0.101 0.000 2.502 72 M HA 0.001 4.481 4.480 -0.000 0.000 0.243 72 M C -0.237 176.119 176.300 0.093 0.000 1.130 72 M CA 0.167 55.528 55.300 0.103 0.000 1.055 72 M CB 0.271 32.951 32.600 0.134 0.000 1.457 72 M HN -0.025 nan 8.290 nan 0.000 0.488 73 D N 1.490 121.943 120.400 0.088 0.000 2.716 73 D HA -0.167 4.473 4.640 -0.000 0.000 0.239 73 D C -0.595 175.787 176.300 0.136 0.000 1.125 73 D CA 0.589 54.654 54.000 0.108 0.000 0.681 73 D CB -1.122 39.745 40.800 0.111 0.000 1.070 73 D HN 0.398 nan 8.370 nan 0.000 0.432 74 L N 0.303 121.540 121.223 0.024 0.000 3.255 74 L HA 0.317 4.657 4.340 -0.000 0.000 0.293 74 L C 1.796 178.489 176.870 -0.294 0.000 1.302 74 L CA -0.391 54.334 54.840 -0.191 0.000 0.977 74 L CB 0.096 42.096 42.059 -0.098 0.000 1.390 74 L HN 0.135 nan 8.230 nan 0.000 0.588 75 M N -0.612 118.920 119.600 -0.112 0.000 2.557 75 M HA -0.112 4.368 4.480 -0.000 0.000 0.259 75 M C 1.539 177.787 176.300 -0.086 0.000 1.086 75 M CA 1.717 56.965 55.300 -0.086 0.000 1.096 75 M CB -0.112 32.463 32.600 -0.042 0.000 1.424 75 M HN 0.469 nan 8.290 nan 0.000 0.488 76 Y N -1.021 119.273 120.300 -0.010 0.000 2.458 76 Y HA 0.411 4.961 4.550 -0.000 0.000 0.256 76 Y C 0.628 176.528 175.900 -0.000 0.000 1.159 76 Y CA -1.251 56.842 58.100 -0.011 0.000 1.261 76 Y CB -1.202 37.253 38.460 -0.008 0.000 1.119 76 Y HN -0.032 nan 8.280 nan 0.000 0.524 77 V N 0.456 120.089 119.914 -0.469 0.000 2.811 77 V HA 0.333 4.453 4.120 -0.000 0.000 0.302 77 V C -2.039 173.992 176.094 -0.104 0.000 1.063 77 V CA -2.267 59.882 62.300 -0.252 0.000 1.088 77 V CB 0.479 32.133 31.823 -0.283 0.000 0.982 77 V HN 0.097 nan 8.190 nan 0.000 0.485 78 P HA 0.262 nan 4.420 nan 0.000 0.269 78 P C -0.855 176.345 177.300 -0.167 0.000 1.209 78 P CA -0.083 62.967 63.100 -0.084 0.000 0.776 78 P CB 1.221 32.880 31.700 -0.068 0.000 0.876 79 V N 3.407 123.211 119.914 -0.184 0.000 2.483 79 V HA 0.172 4.292 4.120 -0.000 0.000 0.297 79 V C 0.234 176.077 176.094 -0.418 0.000 1.027 79 V CA -0.770 61.328 62.300 -0.336 0.000 0.855 79 V CB 2.197 33.827 31.823 -0.322 0.000 0.995 79 V HN 0.262 nan 8.190 nan 0.000 0.424 80 V N 4.768 124.369 119.914 -0.521 0.000 2.383 80 V HA 0.379 4.499 4.120 -0.000 0.000 0.275 80 V C -0.449 175.460 176.094 -0.308 0.000 1.036 80 V CA -0.558 61.535 62.300 -0.344 0.000 0.889 80 V CB 0.946 32.535 31.823 -0.390 0.000 0.985 80 V HN 0.909 nan 8.190 nan 0.000 0.459 81 H N 2.278 121.332 119.070 -0.027 0.000 2.597 81 H HA 0.588 5.144 4.556 -0.000 0.000 0.303 81 H C 0.038 175.384 175.328 0.031 0.000 1.057 81 H CA 0.035 56.081 56.048 -0.003 0.000 1.261 81 H CB 1.392 31.145 29.762 -0.014 0.000 1.397 81 H HN 0.602 nan 8.280 nan 0.000 0.461 82 S N 3.769 119.541 115.700 0.121 0.000 2.532 82 S HA 0.075 4.545 4.470 -0.000 0.000 0.299 82 S C 0.893 175.508 174.600 0.025 0.000 1.105 82 S CA -1.030 57.211 58.200 0.068 0.000 1.018 82 S CB 0.566 63.748 63.200 -0.031 0.000 1.021 82 S HN 0.862 nan 8.310 nan 0.000 0.483 83 W N 5.760 127.072 121.300 0.020 0.000 2.387 83 W HA -0.100 4.560 4.660 -0.000 0.000 0.272 83 W C 0.809 177.282 176.519 -0.077 0.000 1.224 83 W CA 0.539 57.858 57.345 -0.043 0.000 1.210 83 W CB -0.644 28.882 29.460 0.110 0.000 1.125 83 W HN 0.706 nan 8.180 nan 0.000 0.572 84 R N 0.827 120.826 120.500 -0.836 0.000 2.285 84 R HA 0.024 4.364 4.340 -0.000 0.000 0.213 84 R C 1.964 178.071 176.300 -0.322 0.000 1.068 84 R CA 0.829 56.468 56.100 -0.767 0.000 1.004 84 R CB -0.274 29.566 30.300 -0.766 0.000 0.873 84 R HN 0.294 nan 8.270 nan 0.000 0.467 85 L N 0.559 121.672 121.223 -0.182 0.000 2.640 85 L HA 0.112 4.452 4.340 -0.000 0.000 0.230 85 L C -0.154 176.710 176.870 -0.009 0.000 1.123 85 L CA -0.415 54.389 54.840 -0.059 0.000 0.900 85 L CB -0.008 42.055 42.059 0.006 0.000 1.146 85 L HN 0.036 nan 8.230 nan 0.000 0.484 86 N N 1.346 119.951 118.700 -0.158 0.000 2.329 86 N HA -0.071 4.669 4.740 -0.000 0.000 0.237 86 N C 0.301 175.635 175.510 -0.293 0.000 1.258 86 N CA 0.222 53.035 53.050 -0.395 0.000 0.866 86 N CB 0.289 38.270 38.487 -0.843 0.000 1.102 86 N HN 0.016 nan 8.380 nan 0.000 0.440 87 E N 1.182 121.015 120.200 -0.612 0.000 2.467 87 E HA -0.130 4.219 4.350 -0.000 0.000 0.264 87 E C 0.070 176.737 176.600 0.113 0.000 1.020 87 E CA -0.129 56.147 56.400 -0.207 0.000 0.945 87 E CB 0.488 30.038 29.700 -0.249 0.000 0.942 87 E HN 0.238 nan 8.360 nan 0.000 0.449 88 R N 3.636 124.185 120.500 0.082 0.000 2.583 88 R HA -0.114 4.226 4.340 -0.000 0.000 0.274 88 R C -0.493 175.830 176.300 0.037 0.000 0.998 88 R CA 0.105 56.232 56.100 0.045 0.000 1.081 88 R CB 0.012 30.232 30.300 -0.132 0.000 0.940 88 R HN 0.668 nan 8.270 nan 0.000 0.413 89 H N 4.227 123.234 119.070 -0.105 0.000 2.767 89 H HA -0.034 4.522 4.556 -0.000 0.000 0.316 89 H C -0.346 174.821 175.328 -0.268 0.000 1.059 89 H CA 0.366 56.225 56.048 -0.314 0.000 1.461 89 H CB 0.514 29.841 29.762 -0.724 0.000 1.475 89 H HN 0.542 nan 8.280 nan 0.000 0.531 90 Y N 3.535 123.751 120.300 -0.140 0.000 2.468 90 Y HA 0.103 4.653 4.550 -0.000 0.000 0.268 90 Y C 1.729 177.535 175.900 -0.156 0.000 1.177 90 Y CA 0.604 58.629 58.100 -0.127 0.000 1.265 90 Y CB 0.087 38.488 38.460 -0.099 0.000 1.103 90 Y HN 1.075 nan 8.280 nan 0.000 0.522 91 G N 1.072 109.993 108.800 0.202 0.000 2.594 91 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.297 91 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.297 91 G C 1.395 176.266 174.900 -0.049 0.000 1.273 91 G CA 0.490 45.620 45.100 0.051 0.000 0.974 91 G HN 0.606 nan 8.290 nan 0.000 0.552 92 A N -0.539 122.186 122.820 -0.158 0.000 2.216 92 A HA 0.351 4.671 4.320 -0.000 0.000 0.214 92 A C 2.462 179.911 177.584 -0.226 0.000 1.160 92 A CA 1.803 53.739 52.037 -0.169 0.000 0.725 92 A CB -0.368 18.518 19.000 -0.190 0.000 0.784 92 A HN 0.830 nan 8.150 nan 0.000 0.472 93 L N -0.045 120.971 121.223 -0.344 0.000 2.376 93 L HA -0.024 4.316 4.340 -0.000 0.000 0.219 93 L C 0.619 177.378 176.870 -0.185 0.000 1.133 93 L CA -0.032 54.542 54.840 -0.445 0.000 0.816 93 L CB -0.504 40.938 42.059 -1.029 0.000 0.933 93 L HN 0.176 nan 8.230 nan 0.000 0.449 94 S N 0.761 116.426 115.700 -0.057 0.000 2.546 94 S HA 0.285 4.755 4.470 -0.000 0.000 0.290 94 S C 1.234 175.893 174.600 0.097 0.000 1.262 94 S CA 0.590 58.857 58.200 0.112 0.000 1.083 94 S CB 0.694 63.971 63.200 0.129 0.000 0.859 94 S HN 0.598 nan 8.310 nan 0.000 0.495 95 G N 2.337 111.140 108.800 0.005 0.000 2.213 95 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.236 95 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.236 95 G C 0.006 174.669 174.900 -0.395 0.000 0.991 95 G CA -0.346 44.474 45.100 -0.467 0.000 0.629 95 G HN 0.578 nan 8.290 nan 0.000 0.517 96 L N 1.078 122.239 121.223 -0.103 0.000 2.418 96 L HA 0.368 4.707 4.340 -0.000 0.000 0.265 96 L C 0.841 177.651 176.870 -0.101 0.000 1.143 96 L CA -0.891 53.935 54.840 -0.024 0.000 0.809 96 L CB 0.800 42.944 42.059 0.142 0.000 1.124 96 L HN 0.257 nan 8.230 nan 0.000 0.456 97 N N 1.672 120.289 118.700 -0.139 0.000 2.497 97 N HA 0.025 4.765 4.740 -0.000 0.000 0.271 97 N C 0.459 175.843 175.510 -0.209 0.000 1.142 97 N CA -0.007 52.914 53.050 -0.214 0.000 0.965 97 N CB 1.243 39.640 38.487 -0.150 0.000 1.077 97 N HN 0.571 nan 8.380 nan 0.000 0.462 98 K N 2.715 122.853 120.400 -0.437 0.000 2.103 98 K HA -0.066 4.254 4.320 -0.000 0.000 0.204 98 K C 1.725 178.262 176.600 -0.104 0.000 1.052 98 K CA 1.360 57.353 56.287 -0.490 0.000 0.945 98 K CB -0.022 32.058 32.500 -0.700 0.000 0.722 98 K HN 0.621 nan 8.250 nan 0.000 0.443 99 A N 1.877 124.637 122.820 -0.099 0.000 1.897 99 A HA -0.167 4.153 4.320 -0.000 0.000 0.215 99 A C 1.886 179.474 177.584 0.007 0.000 1.181 99 A CA 1.264 53.283 52.037 -0.031 0.000 0.620 99 A CB -0.301 18.673 19.000 -0.043 0.000 0.821 99 A HN 0.264 nan 8.150 nan 0.000 0.443 100 E N -0.538 119.661 120.200 -0.000 0.000 2.110 100 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 100 E C 1.999 178.651 176.600 0.087 0.000 0.988 100 E CA 1.539 57.953 56.400 0.023 0.000 0.804 100 E CB -0.365 29.338 29.700 0.005 0.000 0.745 100 E HN 0.607 nan 8.360 nan 0.000 0.458 101 T N 1.141 115.799 114.554 0.174 0.000 2.708 101 T HA -0.165 4.185 4.350 -0.000 0.000 0.266 101 T C 2.080 176.980 174.700 0.334 0.000 1.037 101 T CA 1.305 63.618 62.100 0.356 0.000 1.146 101 T CB -0.247 68.941 68.868 0.534 0.000 0.865 101 T HN 0.260 nan 8.240 nan 0.000 0.435 102 A N 1.512 124.462 122.820 0.217 0.000 1.902 102 A HA 0.171 4.491 4.320 -0.000 0.000 0.217 102 A C 2.668 180.303 177.584 0.086 0.000 1.181 102 A CA 1.822 53.949 52.037 0.148 0.000 0.623 102 A CB -1.158 17.897 19.000 0.091 0.000 0.818 102 A HN 0.507 nan 8.150 nan 0.000 0.443 103 A N -0.186 122.666 122.820 0.053 0.000 1.883 103 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 103 A C 2.162 179.729 177.584 -0.029 0.000 1.186 103 A CA 2.166 54.208 52.037 0.007 0.000 0.624 103 A CB -0.490 18.508 19.000 -0.004 0.000 0.822 103 A HN 0.550 nan 8.150 nan 0.000 0.444 104 K N -2.179 118.187 120.400 -0.057 0.000 2.025 104 K HA -0.118 4.202 4.320 -0.000 0.000 0.207 104 K C 1.407 177.808 176.600 -0.330 0.000 1.049 104 K CA 1.681 57.821 56.287 -0.244 0.000 0.933 104 K CB -0.196 32.068 32.500 -0.394 0.000 0.714 104 K HN 0.572 nan 8.250 nan 0.000 0.438 105 Y N -0.629 119.704 120.300 0.056 0.000 2.442 105 Y HA 0.298 4.847 4.550 -0.000 0.000 0.250 105 Y C 0.507 176.373 175.900 -0.056 0.000 1.113 105 Y CA 0.250 58.363 58.100 0.021 0.000 1.273 105 Y CB 1.394 39.901 38.460 0.078 0.000 1.138 105 Y HN 0.236 nan 8.280 nan 0.000 0.522 106 G N 0.548 109.391 108.800 0.071 0.000 2.712 106 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.686 106 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.686 106 G C -0.321 174.575 174.900 -0.006 0.000 1.181 106 G CA -0.324 44.783 45.100 0.012 0.000 0.762 106 G HN 0.100 nan 8.290 nan 0.000 0.641 107 D N 0.955 121.351 120.400 -0.006 0.000 2.117 107 D HA -0.030 4.610 4.640 -0.000 0.000 0.197 107 D C 2.259 178.540 176.300 -0.032 0.000 0.987 107 D CA 1.744 55.743 54.000 -0.000 0.000 0.829 107 D CB 0.077 40.880 40.800 0.005 0.000 0.961 107 D HN 0.656 nan 8.370 nan 0.000 0.460 108 E N 0.469 120.635 120.200 -0.057 0.000 2.038 108 E HA -0.218 4.132 4.350 -0.000 0.000 0.195 108 E C 1.951 178.454 176.600 -0.162 0.000 1.000 108 E CA 1.123 57.475 56.400 -0.080 0.000 0.803 108 E CB -0.204 29.450 29.700 -0.076 0.000 0.750 108 E HN 0.076 nan 8.360 nan 0.000 0.448 109 Q N 0.515 120.165 119.800 -0.250 0.000 2.045 109 Q HA -0.158 4.182 4.340 -0.000 0.000 0.206 109 Q C 2.107 177.668 176.000 -0.731 0.000 0.991 109 Q CA 1.727 57.196 55.803 -0.558 0.000 0.851 109 Q CB -0.517 27.867 28.738 -0.591 0.000 0.911 109 Q HN 0.217 nan 8.270 nan 0.000 0.418 110 V N 0.526 120.227 119.914 -0.356 0.000 2.407 110 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 110 V C 2.325 178.462 176.094 0.072 0.000 1.055 110 V CA 1.755 64.042 62.300 -0.022 0.000 1.049 110 V CB -0.583 31.355 31.823 0.192 0.000 0.662 110 V HN 0.462 nan 8.190 nan 0.000 0.455 111 L N 0.459 121.685 121.223 0.006 0.000 2.156 111 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 111 L C 2.499 179.401 176.870 0.052 0.000 1.095 111 L CA 1.696 56.573 54.840 0.062 0.000 0.770 111 L CB -0.076 42.004 42.059 0.035 0.000 0.914 111 L HN 0.427 nan 8.230 nan 0.000 0.439 112 V N -3.196 116.689 119.914 -0.049 0.000 2.295 112 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 112 V C 2.235 178.387 176.094 0.097 0.000 1.049 112 V CA 1.407 63.687 62.300 -0.034 0.000 1.024 112 V CB -1.366 30.374 31.823 -0.139 0.000 0.648 112 V HN 0.416 nan 8.190 nan 0.000 0.447 113 W N 1.153 122.478 121.300 0.042 0.000 2.392 113 W HA 0.026 4.686 4.660 -0.000 0.000 0.279 113 W C 2.836 179.437 176.519 0.137 0.000 1.225 113 W CA 1.436 58.805 57.345 0.040 0.000 1.233 113 W CB -0.761 28.682 29.460 -0.029 0.000 1.122 113 W HN 0.298 nan 8.180 nan 0.000 0.561 114 R N -0.667 120.074 120.500 0.402 0.000 2.100 114 R HA 0.020 4.359 4.340 -0.000 0.000 0.220 114 R C 1.833 178.285 176.300 0.254 0.000 1.091 114 R CA 0.743 57.088 56.100 0.408 0.000 0.986 114 R CB 0.059 30.597 30.300 0.396 0.000 0.888 114 R HN -0.106 nan 8.270 nan 0.000 0.444 115 R N -0.658 119.956 120.500 0.191 0.000 2.555 115 R HA 0.151 4.491 4.340 -0.000 0.000 0.312 115 R C 0.127 176.506 176.300 0.132 0.000 0.938 115 R CA -0.024 56.165 56.100 0.147 0.000 1.112 115 R CB 0.760 31.137 30.300 0.129 0.000 1.535 115 R HN -0.072 nan 8.270 nan 0.000 0.525 116 S N 1.201 116.973 115.700 0.121 0.000 2.515 116 S HA -0.053 4.417 4.470 -0.000 0.000 0.285 116 S C 1.086 175.770 174.600 0.139 0.000 1.265 116 S CA -0.329 57.942 58.200 0.117 0.000 1.079 116 S CB 0.251 63.504 63.200 0.088 0.000 0.877 116 S HN 0.275 nan 8.310 nan 0.000 0.493 117 Y N 4.480 124.798 120.300 0.029 0.000 2.139 117 Y HA -0.186 4.363 4.550 -0.000 0.000 0.282 117 Y C 1.697 177.605 175.900 0.014 0.000 1.179 117 Y CA 2.598 60.709 58.100 0.019 0.000 1.161 117 Y CB 0.063 38.531 38.460 0.013 0.000 0.970 117 Y HN 0.854 nan 8.280 nan 0.000 0.511 118 D N -1.455 118.943 120.400 -0.003 0.000 2.563 118 D HA 0.090 4.730 4.640 -0.000 0.000 0.237 118 D C -0.390 175.889 176.300 -0.035 0.000 1.282 118 D CA 0.437 54.380 54.000 -0.096 0.000 0.816 118 D CB -0.863 39.946 40.800 0.014 0.000 1.066 118 D HN 0.256 nan 8.370 nan 0.000 0.501 119 T N -0.678 113.878 114.554 0.003 0.000 2.786 119 T HA 0.608 4.958 4.350 -0.000 0.000 0.283 119 T C -2.950 171.779 174.700 0.049 0.000 0.992 119 T CA -1.586 60.536 62.100 0.036 0.000 0.954 119 T CB 2.722 71.635 68.868 0.076 0.000 0.934 119 T HN -0.169 nan 8.240 nan 0.000 0.440 120 P HA 0.497 nan 4.420 nan 0.000 0.282 120 P C -2.824 174.453 177.300 -0.037 0.000 1.259 120 P CA -2.058 61.019 63.100 -0.038 0.000 0.826 120 P CB 0.039 31.680 31.700 -0.099 0.000 1.064 121 P HA 0.188 nan 4.420 nan 0.000 0.270 121 P C -2.326 174.688 177.300 -0.476 0.000 1.223 121 P CA -1.027 61.738 63.100 -0.559 0.000 0.785 121 P CB -1.452 30.006 31.700 -0.403 0.000 0.923 122 P HA 0.034 nan 4.420 nan 0.000 0.264 122 P C -0.485 176.631 177.300 -0.307 0.000 1.183 122 P CA 0.473 63.331 63.100 -0.404 0.000 0.763 122 P CB 0.088 31.506 31.700 -0.471 0.000 0.807 123 A N 4.297 126.989 122.820 -0.213 0.000 2.351 123 A HA 0.318 4.638 4.320 -0.000 0.000 0.257 123 A C 0.235 177.730 177.584 -0.149 0.000 1.087 123 A CA -0.544 51.383 52.037 -0.184 0.000 0.798 123 A CB -0.237 18.666 19.000 -0.163 0.000 1.033 123 A HN 0.530 nan 8.150 nan 0.000 0.488 124 L N 1.766 122.908 121.223 -0.134 0.000 2.483 124 L HA 0.092 4.432 4.340 -0.000 0.000 0.276 124 L C 0.577 177.402 176.870 -0.074 0.000 1.213 124 L CA -0.364 54.423 54.840 -0.088 0.000 0.843 124 L CB 0.196 42.212 42.059 -0.072 0.000 1.107 124 L HN 0.650 nan 8.230 nan 0.000 0.487 125 E N 3.848 124.022 120.200 -0.043 0.000 2.392 125 E HA 0.025 4.375 4.350 -0.000 0.000 0.264 125 E C -1.532 175.076 176.600 0.012 0.000 1.024 125 E CA -1.597 54.791 56.400 -0.020 0.000 0.903 125 E CB 0.357 30.050 29.700 -0.011 0.000 0.963 125 E HN 0.371 nan 8.360 nan 0.000 0.432 126 P HA -0.064 nan 4.420 nan 0.000 0.226 126 P C 0.950 178.325 177.300 0.125 0.000 1.153 126 P CA 0.827 64.003 63.100 0.126 0.000 0.777 126 P CB 0.247 31.993 31.700 0.077 0.000 0.794 127 G N -0.618 108.217 108.800 0.058 0.000 3.088 127 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.212 127 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.212 127 G C 0.379 175.307 174.900 0.048 0.000 1.173 127 G CA -0.111 45.020 45.100 0.052 0.000 0.779 127 G HN 0.200 nan 8.290 nan 0.000 0.540 128 D N 0.097 120.522 120.400 0.042 0.000 2.399 128 D HA 0.280 4.920 4.640 -0.000 0.000 0.241 128 D C 1.577 177.903 176.300 0.043 0.000 1.133 128 D CA 0.542 54.560 54.000 0.032 0.000 0.890 128 D CB 1.142 41.952 40.800 0.016 0.000 1.201 128 D HN 0.238 nan 8.370 nan 0.000 0.432 129 E N 3.525 123.751 120.200 0.043 0.000 2.204 129 E HA -0.190 4.160 4.350 -0.000 0.000 0.195 129 E C 1.995 178.627 176.600 0.054 0.000 0.990 129 E CA 1.131 57.561 56.400 0.049 0.000 0.821 129 E CB -0.433 29.296 29.700 0.048 0.000 0.750 129 E HN 0.561 nan 8.360 nan 0.000 0.477 130 R N -0.227 120.304 120.500 0.052 0.000 2.280 130 R HA 0.286 4.626 4.340 -0.000 0.000 0.207 130 R C 1.328 177.650 176.300 0.037 0.000 1.043 130 R CA 0.290 56.425 56.100 0.059 0.000 1.006 130 R CB -0.137 30.201 30.300 0.063 0.000 0.885 130 R HN 0.417 nan 8.270 nan 0.000 0.467 131 A N 2.058 124.878 122.820 -0.001 0.000 2.386 131 A HA 0.196 4.516 4.320 -0.000 0.000 0.248 131 A C -1.556 175.930 177.584 -0.163 0.000 1.082 131 A CA -1.082 50.881 52.037 -0.124 0.000 0.789 131 A CB 0.135 19.079 19.000 -0.092 0.000 1.025 131 A HN 0.029 nan 8.150 nan 0.000 0.490 132 P HA 0.051 nan 4.420 nan 0.000 0.261 132 P C 0.156 177.421 177.300 -0.059 0.000 1.268 132 P CA 0.559 63.574 63.100 -0.142 0.000 0.833 132 P CB 0.045 31.575 31.700 -0.285 0.000 1.231 133 Y N 1.118 121.452 120.300 0.058 0.000 2.352 133 Y HA 0.048 4.598 4.550 -0.000 0.000 0.292 133 Y C 2.583 178.514 175.900 0.053 0.000 1.136 133 Y CA 1.133 59.255 58.100 0.036 0.000 1.227 133 Y CB -1.274 37.183 38.460 -0.006 0.000 0.991 133 Y HN 0.017 nan 8.280 nan 0.000 0.545 134 A N -1.140 121.795 122.820 0.191 0.000 2.308 134 A HA 0.040 4.360 4.320 -0.000 0.000 0.217 134 A C 0.384 178.017 177.584 0.081 0.000 1.216 134 A CA -0.092 52.015 52.037 0.116 0.000 0.864 134 A CB -0.145 18.911 19.000 0.093 0.000 0.902 134 A HN 0.128 nan 8.150 nan 0.000 0.499 135 D N 0.704 121.170 120.400 0.108 0.000 2.343 135 D HA 0.205 4.845 4.640 -0.000 0.000 0.255 135 D C -1.659 174.603 176.300 -0.062 0.000 1.187 135 D CA -1.789 52.234 54.000 0.039 0.000 0.875 135 D CB 1.424 42.304 40.800 0.134 0.000 1.136 135 D HN 0.006 nan 8.370 nan 0.000 0.469 136 P HA -0.120 nan 4.420 nan 0.000 0.220 136 P C 1.111 178.279 177.300 -0.220 0.000 1.144 136 P CA 0.897 63.925 63.100 -0.119 0.000 0.800 136 P CB 0.240 31.881 31.700 -0.098 0.000 0.772 137 R N -1.537 118.713 120.500 -0.416 0.000 2.170 137 R HA -0.146 4.193 4.340 -0.000 0.000 0.242 137 R C 1.001 176.939 176.300 -0.602 0.000 1.145 137 R CA 1.320 57.029 56.100 -0.652 0.000 0.984 137 R CB -0.560 29.086 30.300 -1.090 0.000 0.869 137 R HN 0.346 nan 8.270 nan 0.000 0.455 138 Y N -1.854 118.404 120.300 -0.069 0.000 2.612 138 Y HA 0.418 4.967 4.550 -0.000 0.000 0.250 138 Y C 1.418 177.252 175.900 -0.111 0.000 1.175 138 Y CA -0.601 57.413 58.100 -0.143 0.000 1.205 138 Y CB -0.024 38.366 38.460 -0.117 0.000 1.201 138 Y HN -0.027 nan 8.280 nan 0.000 0.532 139 A N 0.976 123.786 122.820 -0.016 0.000 1.972 139 A HA -0.121 4.198 4.320 -0.000 0.000 0.219 139 A C 2.169 179.751 177.584 -0.002 0.000 1.169 139 A CA 2.075 54.113 52.037 0.001 0.000 0.635 139 A CB -0.561 18.429 19.000 -0.017 0.000 0.810 139 A HN 0.331 nan 8.150 nan 0.000 0.446 140 K N -0.430 119.961 120.400 -0.014 0.000 2.410 140 K HA 0.556 4.876 4.320 -0.000 0.000 0.200 140 K C 0.136 176.724 176.600 -0.020 0.000 1.023 140 K CA 0.505 56.790 56.287 -0.003 0.000 1.149 140 K CB -0.575 31.936 32.500 0.018 0.000 0.859 140 K HN 0.242 nan 8.250 nan 0.000 0.514 141 V N 2.603 122.467 119.914 -0.082 0.000 2.439 141 V HA 0.292 4.411 4.120 -0.000 0.000 0.282 141 V C -2.594 173.445 176.094 -0.092 0.000 1.039 141 V CA -2.504 59.697 62.300 -0.165 0.000 0.913 141 V CB 1.492 33.019 31.823 -0.494 0.000 0.983 141 V HN 0.196 nan 8.190 nan 0.000 0.460 142 P HA 0.167 nan 4.420 nan 0.000 0.265 142 P C 0.804 178.089 177.300 -0.024 0.000 1.193 142 P CA 0.038 63.126 63.100 -0.020 0.000 0.765 142 P CB 0.522 32.223 31.700 0.002 0.000 0.823 143 R N 2.919 123.419 120.500 -0.000 0.000 2.119 143 R HA -0.219 4.121 4.340 -0.000 0.000 0.246 143 R C 2.005 178.332 176.300 0.045 0.000 1.146 143 R CA 1.774 57.899 56.100 0.042 0.000 0.962 143 R CB -0.323 29.951 30.300 -0.042 0.000 0.863 143 R HN 0.648 nan 8.270 nan 0.000 0.442 144 E N 0.711 120.912 120.200 0.001 0.000 2.267 144 E HA -0.247 4.103 4.350 -0.000 0.000 0.197 144 E C 1.237 177.835 176.600 -0.004 0.000 0.998 144 E CA 1.353 57.752 56.400 -0.003 0.000 0.830 144 E CB -0.206 29.490 29.700 -0.008 0.000 0.751 144 E HN 0.531 nan 8.360 nan 0.000 0.491 145 Q N 0.280 120.075 119.800 -0.007 0.000 2.392 145 Q HA 0.243 4.582 4.340 -0.000 0.000 0.203 145 Q C 0.467 176.439 176.000 -0.046 0.000 0.917 145 Q CA -0.079 55.734 55.803 0.017 0.000 0.939 145 Q CB 0.450 29.232 28.738 0.073 0.000 1.063 145 Q HN 0.255 nan 8.270 nan 0.000 0.516 146 L N 3.702 124.852 121.223 -0.121 0.000 2.319 146 L HA 0.280 4.620 4.340 -0.000 0.000 0.280 146 L C -2.033 174.638 176.870 -0.332 0.000 1.099 146 L CA -1.818 52.869 54.840 -0.254 0.000 0.828 146 L CB 0.430 42.319 42.059 -0.283 0.000 1.150 146 L HN -0.074 nan 8.230 nan 0.000 0.442 147 P HA 0.215 nan 4.420 nan 0.000 0.286 147 P C 0.011 176.736 177.300 -0.960 0.000 1.261 147 P CA -0.501 62.214 63.100 -0.642 0.000 0.821 147 P CB 1.743 33.044 31.700 -0.664 0.000 1.013 148 L N 0.083 120.867 121.223 -0.732 0.000 2.616 148 L HA 0.261 4.601 4.340 -0.000 0.000 0.229 148 L C 1.034 177.483 176.870 -0.702 0.000 1.110 148 L CA 0.546 54.948 54.840 -0.731 0.000 0.884 148 L CB 0.331 42.185 42.059 -0.342 0.000 1.115 148 L HN 0.508 nan 8.230 nan 0.000 0.481 149 T N -0.533 113.629 114.554 -0.653 0.000 2.831 149 T HA 0.295 4.645 4.350 -0.000 0.000 0.333 149 T C -1.856 172.651 174.700 -0.322 0.000 1.684 149 T CA -0.500 61.373 62.100 -0.378 0.000 1.049 149 T CB 1.885 70.607 68.868 -0.244 0.000 1.518 149 T HN 0.058 nan 8.240 nan 0.000 0.491 150 E N 1.200 121.273 120.200 -0.213 0.000 2.292 150 E HA 0.513 4.863 4.350 -0.000 0.000 0.272 150 E C -0.411 176.087 176.600 -0.170 0.000 0.881 150 E CA -0.913 55.382 56.400 -0.176 0.000 0.754 150 E CB 1.521 31.140 29.700 -0.134 0.000 1.201 150 E HN 0.911 nan 8.360 nan 0.000 0.425 151 C N 1.224 120.427 119.300 -0.161 0.000 2.347 151 C HA 0.399 4.859 4.460 -0.000 0.000 0.366 151 C C 1.843 176.709 174.990 -0.206 0.000 1.241 151 C CA -0.777 58.140 59.018 -0.169 0.000 2.360 151 C CB 0.001 27.636 27.740 -0.175 0.000 2.290 151 C HN 0.937 nan 8.230 nan 0.000 0.587 152 L N 1.274 122.368 121.223 -0.215 0.000 2.079 152 L HA -0.099 4.241 4.340 -0.000 0.000 0.210 152 L C 2.708 179.362 176.870 -0.359 0.000 1.081 152 L CA 2.060 56.787 54.840 -0.187 0.000 0.752 152 L CB -0.992 41.065 42.059 -0.002 0.000 0.896 152 L HN 0.955 nan 8.230 nan 0.000 0.433 153 K N -0.708 119.194 120.400 -0.830 0.000 2.074 153 K HA -0.219 4.101 4.320 -0.000 0.000 0.209 153 K C 1.738 178.167 176.600 -0.285 0.000 1.048 153 K CA 1.903 57.721 56.287 -0.781 0.000 0.926 153 K CB -0.145 31.816 32.500 -0.899 0.000 0.713 153 K HN 0.408 nan 8.250 nan 0.000 0.444 154 D N -0.293 119.968 120.400 -0.232 0.000 2.144 154 D HA -0.119 4.521 4.640 -0.000 0.000 0.199 154 D C 1.795 178.048 176.300 -0.078 0.000 0.984 154 D CA 1.496 55.421 54.000 -0.125 0.000 0.834 154 D CB -0.339 40.389 40.800 -0.120 0.000 0.955 154 D HN 0.299 nan 8.370 nan 0.000 0.465 155 T N 0.834 115.339 114.554 -0.081 0.000 2.746 155 T HA -0.089 4.261 4.350 -0.000 0.000 0.267 155 T C 2.328 177.003 174.700 -0.043 0.000 1.039 155 T CA 0.642 62.722 62.100 -0.033 0.000 1.142 155 T CB -0.373 68.481 68.868 -0.022 0.000 0.866 155 T HN -0.026 nan 8.240 nan 0.000 0.444 156 V N 1.834 121.724 119.914 -0.041 0.000 2.287 156 V HA -0.203 3.916 4.120 -0.000 0.000 0.248 156 V C 2.908 178.964 176.094 -0.063 0.000 1.053 156 V CA 1.800 64.081 62.300 -0.031 0.000 1.027 156 V CB -1.189 30.669 31.823 0.059 0.000 0.646 156 V HN 0.554 nan 8.190 nan 0.000 0.447 157 A N -0.192 122.597 122.820 -0.051 0.000 2.019 157 A HA -0.235 4.085 4.320 -0.000 0.000 0.219 157 A C 2.386 179.935 177.584 -0.059 0.000 1.164 157 A CA 1.920 53.927 52.037 -0.050 0.000 0.644 157 A CB -0.534 18.448 19.000 -0.031 0.000 0.805 157 A HN 0.543 nan 8.150 nan 0.000 0.449 158 R N -0.505 119.959 120.500 -0.061 0.000 2.090 158 R HA -0.031 4.309 4.340 -0.000 0.000 0.228 158 R C 1.703 177.881 176.300 -0.203 0.000 1.110 158 R CA 1.552 57.589 56.100 -0.105 0.000 0.973 158 R CB -0.268 30.015 30.300 -0.029 0.000 0.869 158 R HN 0.265 nan 8.270 nan 0.000 0.440 159 V N 1.229 121.048 119.914 -0.157 0.000 2.379 159 V HA -0.184 3.936 4.120 -0.000 0.000 0.245 159 V C 2.346 178.343 176.094 -0.161 0.000 1.044 159 V CA 1.402 63.601 62.300 -0.168 0.000 1.036 159 V CB -0.356 31.387 31.823 -0.132 0.000 0.664 159 V HN 0.328 nan 8.190 nan 0.000 0.453 160 L N -0.232 120.887 121.223 -0.174 0.000 2.083 160 L HA -0.120 4.220 4.340 -0.000 0.000 0.209 160 L C -0.059 176.749 176.870 -0.104 0.000 1.083 160 L CA 1.694 56.416 54.840 -0.197 0.000 0.752 160 L CB -1.463 40.433 42.059 -0.271 0.000 0.899 160 L HN 0.368 nan 8.230 nan 0.000 0.433 161 P HA -0.198 nan 4.420 nan 0.000 0.218 161 P C 1.660 178.911 177.300 -0.081 0.000 1.148 161 P CA 1.054 64.110 63.100 -0.072 0.000 0.822 161 P CB 0.098 31.760 31.700 -0.063 0.000 0.784 162 L N -1.146 120.010 121.223 -0.112 0.000 2.056 162 L HA -0.092 4.248 4.340 -0.000 0.000 0.207 162 L C 2.170 178.964 176.870 -0.128 0.000 1.078 162 L CA 1.654 56.422 54.840 -0.120 0.000 0.749 162 L CB -1.345 40.624 42.059 -0.150 0.000 0.901 162 L HN 0.089 nan 8.230 nan 0.000 0.433 163 W N 0.469 121.614 121.300 -0.259 0.000 2.354 163 W HA -0.257 4.403 4.660 0.000 0.000 0.315 163 W C 2.100 178.503 176.519 -0.193 0.000 1.206 163 W CA 1.802 58.991 57.345 -0.259 0.000 1.290 163 W CB -0.386 28.908 29.460 -0.277 0.000 1.152 163 W HN 0.303 nan 8.180 nan 0.000 0.489 164 N N 0.711 119.361 118.700 -0.083 0.000 2.120 164 N HA -0.178 4.562 4.740 -0.000 0.000 0.188 164 N C 1.514 176.919 175.510 -0.175 0.000 1.024 164 N CA 2.050 55.023 53.050 -0.128 0.000 0.852 164 N CB -0.689 37.787 38.487 -0.018 0.000 1.003 164 N HN 0.434 nan 8.380 nan 0.000 0.424 165 E N -0.812 119.305 120.200 -0.139 0.000 2.318 165 E HA 0.093 4.443 4.350 -0.000 0.000 0.193 165 E C 1.359 177.887 176.600 -0.120 0.000 0.998 165 E CA 0.400 56.738 56.400 -0.103 0.000 0.859 165 E CB 0.354 30.021 29.700 -0.055 0.000 0.812 165 E HN 0.113 nan 8.360 nan 0.000 0.492 166 S N -0.885 114.709 115.700 -0.177 0.000 3.325 166 S HA 0.150 4.620 4.470 -0.000 0.000 0.254 166 S C 1.620 176.058 174.600 -0.270 0.000 1.084 166 S CA -0.288 57.836 58.200 -0.127 0.000 0.786 166 S CB 0.017 63.228 63.200 0.019 0.000 0.849 166 S HN 0.057 nan 8.310 nan 0.000 0.483 167 I N 2.414 122.651 120.570 -0.555 0.000 2.233 167 I HA 0.027 4.197 4.170 -0.000 0.000 0.243 167 I C 2.773 178.389 176.117 -0.834 0.000 1.093 167 I CA 1.216 62.054 61.300 -0.770 0.000 1.380 167 I CB -0.428 37.062 38.000 -0.851 0.000 1.067 167 I HN 0.383 nan 8.210 nan 0.000 0.413 168 A N 1.401 123.505 122.820 -1.193 0.000 1.902 168 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 168 A C 0.013 177.269 177.584 -0.548 0.000 1.181 168 A CA 1.566 52.942 52.037 -1.102 0.000 0.623 168 A CB -1.847 16.451 19.000 -1.170 0.000 0.818 168 A HN 0.261 nan 8.150 nan 0.000 0.443 169 P HA -0.083 nan 4.420 nan 0.000 0.217 169 P C 1.725 178.909 177.300 -0.193 0.000 1.150 169 P CA 1.806 64.766 63.100 -0.233 0.000 0.832 169 P CB -0.112 31.490 31.700 -0.163 0.000 0.787 170 A N -0.420 122.289 122.820 -0.185 0.000 1.877 170 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 170 A C 2.337 179.837 177.584 -0.141 0.000 1.186 170 A CA 1.962 53.939 52.037 -0.100 0.000 0.620 170 A CB -1.751 17.262 19.000 0.022 0.000 0.822 170 A HN 0.018 nan 8.150 nan 0.000 0.443 171 V N 0.565 120.330 119.914 -0.248 0.000 2.287 171 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 171 V C 2.507 178.297 176.094 -0.506 0.000 1.053 171 V CA 2.249 64.350 62.300 -0.332 0.000 1.027 171 V CB -0.648 30.949 31.823 -0.378 0.000 0.646 171 V HN 0.424 nan 8.190 nan 0.000 0.447 172 K N 0.352 120.478 120.400 -0.456 0.000 2.209 172 K HA -0.017 4.303 4.320 -0.000 0.000 0.204 172 K C 2.086 178.608 176.600 -0.131 0.000 1.048 172 K CA 1.400 57.478 56.287 -0.348 0.000 0.940 172 K CB -0.679 31.700 32.500 -0.202 0.000 0.729 172 K HN 0.510 nan 8.250 nan 0.000 0.451 173 A N 0.213 122.971 122.820 -0.103 0.000 2.209 173 A HA 0.149 4.469 4.320 -0.000 0.000 0.212 173 A C 1.351 178.943 177.584 0.014 0.000 1.158 173 A CA 1.192 53.212 52.037 -0.028 0.000 0.742 173 A CB -0.346 18.636 19.000 -0.029 0.000 0.790 173 A HN 0.383 nan 8.150 nan 0.000 0.472 174 G N -0.725 108.087 108.800 0.020 0.000 2.132 174 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.234 174 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.234 174 G C 0.051 174.996 174.900 0.076 0.000 0.989 174 G CA 0.301 45.459 45.100 0.097 0.000 0.676 174 G HN 0.583 nan 8.290 nan 0.000 0.522 175 K N 0.380 120.806 120.400 0.044 0.000 2.298 175 K HA 0.341 4.661 4.320 -0.000 0.000 0.280 175 K C 0.289 176.955 176.600 0.109 0.000 1.032 175 K CA -0.316 56.013 56.287 0.070 0.000 0.958 175 K CB 0.597 33.131 32.500 0.057 0.000 0.978 175 K HN 0.080 nan 8.250 nan 0.000 0.472 176 Q N 2.436 122.326 119.800 0.149 0.000 2.307 176 Q HA 0.180 4.519 4.340 -0.000 0.000 0.259 176 Q C -0.588 175.617 176.000 0.342 0.000 0.998 176 Q CA -0.173 55.766 55.803 0.225 0.000 0.923 176 Q CB 1.248 30.079 28.738 0.156 0.000 1.196 176 Q HN 0.301 nan 8.270 nan 0.000 0.416 177 V N 4.312 124.427 119.914 0.334 0.000 2.483 177 V HA 0.398 4.517 4.120 -0.000 0.000 0.295 177 V C -0.325 175.857 176.094 0.148 0.000 1.035 177 V CA -0.907 61.543 62.300 0.249 0.000 0.896 177 V CB 1.765 33.699 31.823 0.185 0.000 0.986 177 V HN 0.555 nan 8.190 nan 0.000 0.447 178 L N 6.180 127.293 121.223 -0.184 0.000 2.322 178 L HA 0.671 5.011 4.340 -0.000 0.000 0.281 178 L C -0.698 176.073 176.870 -0.165 0.000 1.014 178 L CA 0.048 54.581 54.840 -0.512 0.000 0.815 178 L CB 1.363 42.680 42.059 -1.237 0.000 1.247 178 L HN 0.552 nan 8.230 nan 0.000 0.421 179 I N 5.233 125.746 120.570 -0.095 0.000 2.382 179 I HA 0.586 4.756 4.170 -0.000 0.000 0.286 179 I C -0.248 175.832 176.117 -0.061 0.000 1.002 179 I CA -0.575 60.714 61.300 -0.020 0.000 1.135 179 I CB 1.758 39.762 38.000 0.006 0.000 1.288 179 I HN 0.790 nan 8.210 nan 0.000 0.448 180 A N 5.566 128.345 122.820 -0.067 0.000 2.256 180 A HA 0.903 5.223 4.320 -0.000 0.000 0.317 180 A C -0.113 177.416 177.584 -0.091 0.000 1.318 180 A CA -0.079 51.908 52.037 -0.083 0.000 0.894 180 A CB 0.804 19.750 19.000 -0.090 0.000 1.165 180 A HN 0.856 nan 8.150 nan 0.000 0.525 181 A N 2.471 125.221 122.820 -0.117 0.000 4.504 181 A HA 0.878 5.198 4.320 -0.000 0.000 0.202 181 A C -0.483 176.906 177.584 -0.325 0.000 0.770 181 A CA -0.454 51.494 52.037 -0.148 0.000 0.714 181 A CB 0.701 19.722 19.000 0.034 0.000 1.741 181 A HN 0.809 nan 8.150 nan 0.000 0.888 182 H N -1.566 117.550 119.070 0.075 0.000 2.834 182 H HA 0.436 4.992 4.556 -0.000 0.000 0.369 182 H C 1.289 176.646 175.328 0.050 0.000 1.174 182 H CA -0.154 55.965 56.048 0.118 0.000 1.165 182 H CB 1.666 31.518 29.762 0.149 0.000 1.820 182 H HN 0.804 nan 8.280 nan 0.000 0.558 183 G N 0.691 109.595 108.800 0.173 0.000 2.459 183 G HA2 -0.286 3.673 3.960 -0.000 0.000 0.217 183 G HA3 -0.286 3.673 3.960 -0.000 0.000 0.217 183 G C 1.148 176.115 174.900 0.111 0.000 1.183 183 G CA 0.669 45.830 45.100 0.101 0.000 0.776 183 G HN 0.516 nan 8.290 nan 0.000 0.552 184 N N 0.819 119.598 118.700 0.132 0.000 2.300 184 N HA -0.082 4.658 4.740 -0.000 0.000 0.179 184 N C 2.639 178.189 175.510 0.067 0.000 1.016 184 N CA 1.429 54.532 53.050 0.088 0.000 0.876 184 N CB -0.289 38.231 38.487 0.055 0.000 0.979 184 N HN 0.457 nan 8.380 nan 0.000 0.432 185 S N 0.904 116.658 115.700 0.090 0.000 2.402 185 S HA 0.026 4.496 4.470 -0.000 0.000 0.229 185 S C 2.100 176.713 174.600 0.022 0.000 1.021 185 S CA 0.496 58.728 58.200 0.054 0.000 0.974 185 S CB -0.549 62.693 63.200 0.070 0.000 0.800 185 S HN 0.183 nan 8.310 nan 0.000 0.484 186 L N 0.672 121.916 121.223 0.035 0.000 2.109 186 L HA 0.094 4.434 4.340 -0.000 0.000 0.207 186 L C 3.052 179.911 176.870 -0.018 0.000 1.086 186 L CA 0.908 55.743 54.840 -0.008 0.000 0.760 186 L CB -0.396 41.667 42.059 0.006 0.000 0.910 186 L HN 0.227 nan 8.230 nan 0.000 0.437 187 R N 0.103 120.613 120.500 0.017 0.000 2.105 187 R HA -0.171 4.169 4.340 -0.000 0.000 0.239 187 R C 2.413 178.718 176.300 0.008 0.000 1.135 187 R CA 1.439 57.550 56.100 0.019 0.000 0.967 187 R CB -0.458 29.873 30.300 0.053 0.000 0.861 187 R HN 0.372 nan 8.270 nan 0.000 0.442 188 A N 0.913 123.740 122.820 0.010 0.000 1.872 188 A HA -0.122 4.198 4.320 -0.000 0.000 0.214 188 A C 2.045 179.604 177.584 -0.042 0.000 1.187 188 A CA 0.887 52.932 52.037 0.012 0.000 0.614 188 A CB -0.424 18.577 19.000 0.002 0.000 0.826 188 A HN 0.238 nan 8.150 nan 0.000 0.442 189 L N 0.066 121.231 121.223 -0.097 0.000 2.046 189 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 189 L C 2.169 178.898 176.870 -0.235 0.000 1.077 189 L CA 1.713 56.440 54.840 -0.189 0.000 0.747 189 L CB -0.461 41.468 42.059 -0.217 0.000 0.896 189 L HN 0.419 nan 8.230 nan 0.000 0.432 190 I N -0.469 119.972 120.570 -0.215 0.000 2.286 190 I HA -0.313 3.857 4.170 -0.000 0.000 0.248 190 I C 2.568 178.585 176.117 -0.166 0.000 1.115 190 I CA 1.442 62.596 61.300 -0.245 0.000 1.392 190 I CB -0.431 37.469 38.000 -0.166 0.000 1.065 190 I HN 0.311 nan 8.210 nan 0.000 0.418 191 K N 0.364 120.711 120.400 -0.089 0.000 2.097 191 K HA -0.263 4.056 4.320 -0.000 0.000 0.206 191 K C 2.344 178.904 176.600 -0.066 0.000 1.049 191 K CA 1.733 57.983 56.287 -0.062 0.000 0.933 191 K CB -0.213 32.280 32.500 -0.012 0.000 0.717 191 K HN 0.292 nan 8.250 nan 0.000 0.442 192 Y N 1.267 121.449 120.300 -0.196 0.000 2.153 192 Y HA -0.150 4.399 4.550 -0.000 0.000 0.289 192 Y C 1.785 177.523 175.900 -0.270 0.000 1.127 192 Y CA 1.372 59.337 58.100 -0.225 0.000 1.131 192 Y CB -0.300 37.992 38.460 -0.280 0.000 0.995 192 Y HN -0.040 nan 8.280 nan 0.000 0.505 193 L N 0.047 120.998 121.223 -0.453 0.000 2.012 193 L HA -0.238 4.101 4.340 -0.000 0.000 0.210 193 L C 1.558 178.210 176.870 -0.362 0.000 1.073 193 L CA 1.796 56.300 54.840 -0.560 0.000 0.748 193 L CB -0.469 41.224 42.059 -0.609 0.000 0.891 193 L HN 0.224 nan 8.230 nan 0.000 0.431 194 D N -0.470 119.788 120.400 -0.238 0.000 2.339 194 D HA 0.097 4.737 4.640 -0.000 0.000 0.217 194 D C 1.231 177.463 176.300 -0.113 0.000 1.050 194 D CA 0.823 54.760 54.000 -0.105 0.000 0.856 194 D CB 0.451 41.230 40.800 -0.034 0.000 0.922 194 D HN 0.353 nan 8.370 nan 0.000 0.518 195 G N 1.808 110.507 108.800 -0.169 0.000 2.295 195 G HA2 -0.295 3.664 3.960 -0.000 0.000 0.287 195 G HA3 -0.295 3.664 3.960 -0.000 0.000 0.287 195 G C 0.304 175.147 174.900 -0.094 0.000 1.055 195 G CA -0.053 44.967 45.100 -0.133 0.000 0.922 195 G HN 0.352 nan 8.290 nan 0.000 0.503 196 I N 1.225 121.738 120.570 -0.094 0.000 2.519 196 I HA 0.338 4.508 4.170 -0.000 0.000 0.287 196 I C 1.414 177.463 176.117 -0.114 0.000 1.047 196 I CA -0.081 61.169 61.300 -0.082 0.000 1.381 196 I CB 1.270 39.228 38.000 -0.069 0.000 1.417 196 I HN 0.417 nan 8.210 nan 0.000 0.540 197 S N 3.025 118.662 115.700 -0.106 0.000 2.600 197 S HA 0.091 4.561 4.470 -0.000 0.000 0.265 197 S C 0.654 175.125 174.600 -0.214 0.000 1.325 197 S CA -0.589 57.527 58.200 -0.140 0.000 1.002 197 S CB 1.101 64.245 63.200 -0.093 0.000 0.921 197 S HN 0.587 nan 8.310 nan 0.000 0.554 198 D N 1.427 121.649 120.400 -0.297 0.000 2.149 198 D HA -0.056 4.584 4.640 -0.000 0.000 0.198 198 D C 2.167 178.361 176.300 -0.177 0.000 0.990 198 D CA 1.900 55.650 54.000 -0.416 0.000 0.839 198 D CB -0.872 39.708 40.800 -0.367 0.000 0.948 198 D HN 0.694 nan 8.370 nan 0.000 0.460 199 A N 0.876 123.635 122.820 -0.102 0.000 1.873 199 A HA -0.155 4.165 4.320 -0.000 0.000 0.215 199 A C 1.759 179.325 177.584 -0.031 0.000 1.186 199 A CA 1.559 53.570 52.037 -0.043 0.000 0.616 199 A CB -0.293 18.690 19.000 -0.029 0.000 0.823 199 A HN 0.013 nan 8.150 nan 0.000 0.442 200 D N -0.680 119.693 120.400 -0.045 0.000 2.277 200 D HA -0.039 4.601 4.640 -0.000 0.000 0.208 200 D C 1.522 177.812 176.300 -0.016 0.000 0.962 200 D CA 0.488 54.474 54.000 -0.024 0.000 0.865 200 D CB -0.196 40.587 40.800 -0.028 0.000 0.939 200 D HN 0.349 nan 8.370 nan 0.000 0.510 201 I N 0.567 121.115 120.570 -0.036 0.000 2.756 201 I HA -0.165 4.005 4.170 -0.000 0.000 0.262 201 I C 1.866 178.004 176.117 0.035 0.000 1.225 201 I CA 0.606 61.900 61.300 -0.009 0.000 1.472 201 I CB -0.043 37.939 38.000 -0.029 0.000 1.094 201 I HN -0.212 nan 8.210 nan 0.000 0.454 202 V N 0.616 120.553 119.914 0.038 0.000 2.392 202 V HA -0.202 3.917 4.120 -0.000 0.000 0.249 202 V C 2.273 178.403 176.094 0.061 0.000 1.059 202 V CA 1.901 64.238 62.300 0.062 0.000 1.051 202 V CB -1.469 30.386 31.823 0.053 0.000 0.658 202 V HN 0.590 nan 8.190 nan 0.000 0.455 203 G N -0.735 108.093 108.800 0.047 0.000 3.141 203 G HA2 0.177 4.137 3.960 -0.000 0.000 0.218 203 G HA3 0.177 4.137 3.960 -0.000 0.000 0.218 203 G C 0.302 175.236 174.900 0.056 0.000 1.170 203 G CA -0.218 44.912 45.100 0.050 0.000 0.769 203 G HN 0.394 nan 8.290 nan 0.000 0.546 204 L N 1.535 122.792 121.223 0.057 0.000 2.313 204 L HA 0.456 4.796 4.340 -0.000 0.000 0.282 204 L C -0.958 175.957 176.870 0.075 0.000 1.092 204 L CA -0.635 54.243 54.840 0.063 0.000 0.831 204 L CB 0.610 42.698 42.059 0.048 0.000 1.159 204 L HN -0.104 nan 8.230 nan 0.000 0.442 205 N N 5.974 124.725 118.700 0.084 0.000 2.238 205 N HA 0.485 5.225 4.740 -0.000 0.000 0.302 205 N C -1.285 174.283 175.510 0.096 0.000 1.072 205 N CA -0.498 52.601 53.050 0.081 0.000 0.792 205 N CB 2.427 40.955 38.487 0.067 0.000 1.425 205 N HN 0.409 nan 8.380 nan 0.000 0.478 206 I N 2.848 123.465 120.570 0.079 0.000 2.362 206 I HA 0.366 4.536 4.170 -0.000 0.000 0.289 206 I C -1.975 174.145 176.117 0.005 0.000 0.994 206 I CA -2.256 59.096 61.300 0.086 0.000 1.158 206 I CB 0.972 39.020 38.000 0.079 0.000 1.315 206 I HN 0.188 nan 8.210 nan 0.000 0.451 207 P HA 0.227 nan 4.420 nan 0.000 0.277 207 P C -0.615 176.615 177.300 -0.116 0.000 1.240 207 P CA -0.489 62.545 63.100 -0.111 0.000 0.798 207 P CB 0.610 32.185 31.700 -0.208 0.000 0.979 208 N N 0.248 118.877 118.700 -0.119 0.000 2.458 208 N HA 0.300 5.040 4.740 -0.000 0.000 0.258 208 N C 1.252 176.699 175.510 -0.105 0.000 1.219 208 N CA 1.115 54.080 53.050 -0.142 0.000 0.902 208 N CB -0.273 38.151 38.487 -0.104 0.000 1.076 208 N HN 0.760 nan 8.380 nan 0.000 0.455 209 G N 0.517 109.262 108.800 -0.093 0.000 2.225 209 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.267 209 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.267 209 G C -0.350 174.524 174.900 -0.042 0.000 1.024 209 G CA 0.070 45.138 45.100 -0.053 0.000 0.784 209 G HN 0.435 nan 8.290 nan 0.000 0.507 210 V N 0.893 120.779 119.914 -0.046 0.000 2.378 210 V HA 0.452 4.572 4.120 -0.000 0.000 0.288 210 V C -1.874 174.269 176.094 0.082 0.000 1.016 210 V CA -1.881 60.400 62.300 -0.031 0.000 0.840 210 V CB 2.069 33.779 31.823 -0.188 0.000 0.994 210 V HN 0.087 nan 8.190 nan 0.000 0.431 211 P HA 0.243 nan 4.420 nan 0.000 0.271 211 P C -0.899 176.504 177.300 0.171 0.000 1.216 211 P CA -0.209 62.940 63.100 0.082 0.000 0.771 211 P CB 0.694 32.400 31.700 0.009 0.000 0.864 212 L N 5.326 126.618 121.223 0.114 0.000 2.343 212 L HA 0.404 4.744 4.340 -0.000 0.000 0.278 212 L C -1.170 175.662 176.870 -0.063 0.000 0.996 212 L CA -0.524 54.315 54.840 -0.001 0.000 0.831 212 L CB 1.521 43.572 42.059 -0.013 0.000 1.232 212 L HN 0.025 nan 8.230 nan 0.000 0.413 213 V N 5.887 125.640 119.914 -0.269 0.000 2.394 213 V HA 0.347 4.467 4.120 -0.000 0.000 0.282 213 V C -0.684 175.135 176.094 -0.459 0.000 1.031 213 V CA -0.379 61.724 62.300 -0.328 0.000 0.881 213 V CB 0.930 32.459 31.823 -0.490 0.000 0.982 213 V HN 0.585 nan 8.190 nan 0.000 0.451 214 Y N 2.731 122.930 120.300 -0.168 0.000 2.335 214 Y HA 0.387 4.937 4.550 -0.000 0.000 0.339 214 Y C 0.734 176.643 175.900 0.014 0.000 0.987 214 Y CA -0.396 57.661 58.100 -0.071 0.000 1.140 214 Y CB 1.337 39.781 38.460 -0.025 0.000 1.173 214 Y HN 0.614 nan 8.280 nan 0.000 0.486 215 E N 5.208 125.473 120.200 0.108 0.000 2.200 215 E HA 0.436 4.786 4.350 -0.000 0.000 0.283 215 E C -1.123 175.598 176.600 0.203 0.000 1.015 215 E CA -0.413 56.087 56.400 0.166 0.000 0.819 215 E CB 1.237 31.027 29.700 0.151 0.000 1.081 215 E HN 0.506 nan 8.360 nan 0.000 0.397 216 L N 2.856 124.220 121.223 0.234 0.000 2.362 216 L HA 0.348 4.688 4.340 -0.000 0.000 0.271 216 L C 0.119 177.111 176.870 0.203 0.000 1.002 216 L CA -1.161 53.831 54.840 0.253 0.000 0.818 216 L CB 1.420 43.684 42.059 0.341 0.000 1.298 216 L HN 0.580 nan 8.230 nan 0.000 0.420 217 D N -0.030 120.466 120.400 0.159 0.000 2.478 217 D HA -0.009 4.631 4.640 -0.000 0.000 0.274 217 D C 0.800 177.191 176.300 0.150 0.000 1.234 217 D CA -0.418 53.635 54.000 0.088 0.000 1.069 217 D CB 0.538 41.375 40.800 0.061 0.000 1.113 217 D HN 0.649 nan 8.370 nan 0.000 0.571 218 E N -1.145 119.101 120.200 0.077 0.000 2.209 218 E HA -0.188 4.162 4.350 -0.000 0.000 0.196 218 E C 1.105 177.832 176.600 0.210 0.000 0.993 218 E CA 1.307 57.796 56.400 0.149 0.000 0.819 218 E CB -0.039 29.697 29.700 0.059 0.000 0.745 218 E HN 0.468 nan 8.360 nan 0.000 0.477 219 S N -0.431 115.361 115.700 0.153 0.000 2.597 219 S HA 0.142 4.612 4.470 -0.000 0.000 0.224 219 S C 0.968 175.662 174.600 0.157 0.000 0.955 219 S CA 0.015 58.294 58.200 0.132 0.000 0.933 219 S CB -0.062 63.190 63.200 0.087 0.000 0.788 219 S HN 0.425 nan 8.310 nan 0.000 0.488 220 L N -0.236 121.117 121.223 0.217 0.000 4.560 220 L HA -0.150 4.190 4.340 -0.000 0.000 0.415 220 L C -0.336 176.638 176.870 0.173 0.000 1.123 220 L CA 0.511 55.498 54.840 0.245 0.000 0.991 220 L CB -2.880 39.353 42.059 0.290 0.000 2.127 220 L HN 0.335 nan 8.230 nan 0.000 0.765 221 T N 0.933 115.560 114.554 0.120 0.000 2.832 221 T HA 0.394 4.744 4.350 -0.000 0.000 0.296 221 T C -2.111 172.649 174.700 0.100 0.000 0.968 221 T CA -1.008 61.130 62.100 0.063 0.000 1.107 221 T CB 1.234 70.128 68.868 0.042 0.000 0.916 221 T HN -0.098 nan 8.240 nan 0.000 0.517 222 P HA 0.196 nan 4.420 nan 0.000 0.265 222 P C 0.237 177.614 177.300 0.128 0.000 1.193 222 P CA 0.093 63.305 63.100 0.187 0.000 0.765 222 P CB 0.525 32.393 31.700 0.280 0.000 0.823 223 I N 2.560 123.203 120.570 0.121 0.000 3.039 223 I HA 0.133 4.303 4.170 -0.000 0.000 0.270 223 I C 1.101 177.251 176.117 0.055 0.000 1.150 223 I CA 0.672 62.017 61.300 0.075 0.000 1.448 223 I CB 0.111 38.154 38.000 0.071 0.000 1.197 223 I HN 0.419 nan 8.210 nan 0.000 0.450 224 R N 0.618 121.149 120.500 0.050 0.000 2.728 224 R HA 0.384 4.724 4.340 -0.000 0.000 0.274 224 R C -1.400 174.816 176.300 -0.140 0.000 1.032 224 R CA -0.836 55.246 56.100 -0.030 0.000 0.866 224 R CB 1.081 31.389 30.300 0.013 0.000 1.263 224 R HN 0.066 nan 8.270 nan 0.000 0.475 225 H N -0.525 118.356 119.070 -0.315 0.000 3.008 225 H HA 0.641 5.197 4.556 -0.000 0.000 0.354 225 H C -1.496 173.616 175.328 -0.360 0.000 1.252 225 H CA -0.883 54.748 56.048 -0.695 0.000 1.117 225 H CB 2.176 31.110 29.762 -1.379 0.000 1.857 225 H HN 0.807 nan 8.280 nan 0.000 0.547 226 Y N -1.348 118.799 120.300 -0.255 0.000 2.521 226 Y HA 0.430 4.980 4.550 -0.000 0.000 0.326 226 Y C -2.131 173.676 175.900 -0.156 0.000 1.176 226 Y CA -1.425 56.554 58.100 -0.201 0.000 1.079 226 Y CB 0.188 38.580 38.460 -0.114 0.000 1.341 226 Y HN 0.460 nan 8.280 nan 0.000 0.456 227 Y N 2.601 122.992 120.300 0.153 0.000 2.336 227 Y HA 0.478 5.028 4.550 -0.000 0.000 0.331 227 Y C 0.379 176.370 175.900 0.152 0.000 1.211 227 Y CA -0.712 57.448 58.100 0.100 0.000 1.346 227 Y CB 0.741 39.242 38.460 0.068 0.000 1.271 227 Y HN 0.579 nan 8.280 nan 0.000 0.538 228 L N 2.102 123.492 121.223 0.277 0.000 2.334 228 L HA 0.640 4.980 4.340 -0.000 0.000 0.277 228 L C 0.759 177.705 176.870 0.126 0.000 1.075 228 L CA 0.100 55.047 54.840 0.178 0.000 0.804 228 L CB 1.000 43.100 42.059 0.069 0.000 1.174 228 L HN 0.954 nan 8.230 nan 0.000 0.438 229 G N 2.847 111.705 108.800 0.096 0.000 2.358 229 G HA2 -0.172 3.787 3.960 -0.000 0.000 0.198 229 G HA3 -0.172 3.787 3.960 -0.000 0.000 0.198 229 G C -1.299 173.631 174.900 0.050 0.000 1.220 229 G CA -0.458 44.677 45.100 0.058 0.000 1.187 229 G HN 0.556 nan 8.290 nan 0.000 0.544 230 D N 0.000 120.417 120.400 0.028 0.000 6.856 230 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 230 D CA 0.000 54.011 54.000 0.018 0.000 0.868 230 D CB 0.000 40.804 40.800 0.006 0.000 0.688 230 D HN 0.000 nan 8.370 nan 0.000 0.683