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 3bgf_1_C DATA FIRST_RESID 1 DATA SEQUENCE DILMTQSPSS LSASLGERVS LTcRASQEIS GYLSWLQEKP DGTIKRLIYA DATA SEQUENCE ASTLDSGVPK RFSGSRSGSD YSLTISSLES EDFADYYcLQ YVSYPWTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYEXHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN R 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.315 176.300 0.025 0.000 2.045 1 D CA 0.000 54.020 54.000 0.033 0.000 0.868 1 D CB 0.000 40.825 40.800 0.042 0.000 0.688 2 I N 2.064 122.645 120.570 0.019 0.000 2.379 2 I HA 0.190 4.359 4.170 -0.001 0.000 0.290 2 I C 0.184 176.309 176.117 0.013 0.000 1.063 2 I CA -0.394 60.910 61.300 0.006 0.000 1.351 2 I CB 0.396 38.386 38.000 -0.016 0.000 1.410 2 I HN 0.159 nan 8.210 nan 0.000 0.505 3 L N 7.289 128.524 121.223 0.020 0.000 2.331 3 L HA 0.313 4.652 4.340 -0.001 0.000 0.278 3 L C -0.051 176.832 176.870 0.022 0.000 1.106 3 L CA -0.243 54.615 54.840 0.030 0.000 0.824 3 L CB 0.595 42.675 42.059 0.035 0.000 1.142 3 L HN 0.485 nan 8.230 nan 0.000 0.443 4 M N 2.843 122.458 119.600 0.026 0.000 2.066 4 M HA 0.261 4.740 4.480 -0.001 0.000 0.340 4 M C -0.330 175.998 176.300 0.046 0.000 1.053 4 M CA -0.349 54.959 55.300 0.013 0.000 0.983 4 M CB 1.004 33.592 32.600 -0.020 0.000 1.520 4 M HN 0.389 nan 8.290 nan 0.000 0.428 5 T N 3.365 117.950 114.554 0.051 0.000 2.762 5 T HA 0.326 4.675 4.350 -0.001 0.000 0.303 5 T C 0.078 174.830 174.700 0.087 0.000 0.977 5 T CA -0.350 61.791 62.100 0.067 0.000 0.961 5 T CB 0.538 69.444 68.868 0.063 0.000 0.944 5 T HN 0.552 nan 8.240 nan 0.000 0.481 6 Q N 3.127 122.985 119.800 0.097 0.000 2.314 6 Q HA 0.539 4.879 4.340 -0.001 0.000 0.259 6 Q C -0.696 175.373 176.000 0.114 0.000 0.951 6 Q CA -0.606 55.278 55.803 0.135 0.000 0.909 6 Q CB 0.663 29.488 28.738 0.145 0.000 1.236 6 Q HN 0.724 nan 8.270 nan 0.000 0.444 7 S N 3.803 119.579 115.700 0.126 0.000 2.549 7 S HA 0.758 5.227 4.470 -0.001 0.000 0.280 7 S C -2.813 171.830 174.600 0.072 0.000 1.109 7 S CA -1.455 56.794 58.200 0.082 0.000 0.905 7 S CB 1.902 65.141 63.200 0.065 0.000 1.081 7 S HN 0.528 nan 8.310 nan 0.000 0.477 8 P HA 0.315 nan 4.420 nan 0.000 0.278 8 P C 0.821 178.137 177.300 0.027 0.000 1.258 8 P CA -0.675 62.443 63.100 0.029 0.000 0.811 8 P CB 1.093 32.803 31.700 0.016 0.000 1.063 9 S N -0.437 115.274 115.700 0.018 0.000 2.423 9 S HA 0.007 4.477 4.470 -0.001 0.000 0.231 9 S C 0.912 175.512 174.600 0.001 0.000 1.014 9 S CA 0.553 58.756 58.200 0.005 0.000 0.965 9 S CB -0.409 62.792 63.200 0.001 0.000 0.785 9 S HN 0.562 nan 8.310 nan 0.000 0.495 10 S N -0.337 115.368 115.700 0.008 0.000 2.548 10 S HA 0.708 5.177 4.470 -0.001 0.000 0.276 10 S C -1.471 173.147 174.600 0.031 0.000 1.129 10 S CA -0.852 57.358 58.200 0.018 0.000 0.931 10 S CB 1.538 64.736 63.200 -0.003 0.000 1.068 10 S HN 0.460 nan 8.310 nan 0.000 0.480 11 L N 3.257 124.514 121.223 0.057 0.000 2.436 11 L HA 0.688 5.027 4.340 -0.001 0.000 0.268 11 L C -0.967 175.976 176.870 0.122 0.000 0.974 11 L CA -0.214 54.664 54.840 0.063 0.000 0.826 11 L CB 2.245 44.319 42.059 0.025 0.000 1.291 11 L HN 0.679 nan 8.230 nan 0.000 0.406 12 S N 3.046 118.828 115.700 0.137 0.000 2.454 12 S HA 0.929 5.398 4.470 -0.001 0.000 0.306 12 S C -0.409 174.305 174.600 0.189 0.000 1.100 12 S CA -0.298 58.029 58.200 0.212 0.000 1.087 12 S CB 1.724 65.071 63.200 0.245 0.000 1.019 12 S HN 0.778 nan 8.310 nan 0.000 0.480 13 A N 2.466 125.447 122.820 0.269 0.000 2.533 13 A HA 0.927 5.247 4.320 -0.001 0.000 0.293 13 A C -0.940 176.826 177.584 0.302 0.000 1.228 13 A CA -0.764 51.408 52.037 0.225 0.000 0.689 13 A CB 1.240 20.320 19.000 0.132 0.000 1.303 13 A HN 0.625 nan 8.150 nan 0.000 0.444 14 S N -0.579 115.256 115.700 0.225 0.000 2.570 14 S HA 0.601 5.070 4.470 -0.001 0.000 0.286 14 S C -0.599 174.132 174.600 0.218 0.000 1.099 14 S CA -0.644 57.670 58.200 0.191 0.000 0.913 14 S CB 1.229 64.472 63.200 0.072 0.000 1.085 14 S HN 0.624 nan 8.310 nan 0.000 0.480 15 L N 2.272 123.615 121.223 0.199 0.000 2.640 15 L HA 0.212 4.551 4.340 -0.001 0.000 0.280 15 L C 1.495 178.408 176.870 0.072 0.000 1.229 15 L CA 1.063 56.001 54.840 0.162 0.000 0.919 15 L CB -0.524 41.597 42.059 0.103 0.000 1.168 15 L HN 1.174 nan 8.230 nan 0.000 0.496 16 G N 1.978 110.800 108.800 0.037 0.000 2.175 16 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.244 16 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.244 16 G C 0.208 175.095 174.900 -0.023 0.000 0.982 16 G CA 0.092 45.189 45.100 -0.005 0.000 0.641 16 G HN 0.623 nan 8.290 nan 0.000 0.527 17 E N 0.167 120.360 120.200 -0.012 0.000 2.366 17 E HA 0.547 4.897 4.350 -0.001 0.000 0.266 17 E C 0.514 177.067 176.600 -0.079 0.000 1.051 17 E CA -0.754 55.630 56.400 -0.028 0.000 0.884 17 E CB 0.469 30.173 29.700 0.006 0.000 1.006 17 E HN 0.325 nan 8.360 nan 0.000 0.417 18 R N 2.415 122.867 120.500 -0.081 0.000 2.346 18 R HA 0.395 4.734 4.340 -0.001 0.000 0.311 18 R C -0.977 175.252 176.300 -0.119 0.000 0.983 18 R CA -0.586 55.445 56.100 -0.114 0.000 0.880 18 R CB 1.012 31.254 30.300 -0.096 0.000 1.100 18 R HN 0.370 nan 8.270 nan 0.000 0.453 19 V N -0.594 119.221 119.914 -0.165 0.000 3.078 19 V HA 0.750 4.869 4.120 -0.001 0.000 0.311 19 V C -0.866 175.111 176.094 -0.195 0.000 1.138 19 V CA -0.701 61.500 62.300 -0.165 0.000 1.007 19 V CB 2.408 34.116 31.823 -0.190 0.000 1.045 19 V HN 0.678 nan 8.190 nan 0.000 0.432 20 S N 2.589 118.186 115.700 -0.172 0.000 2.575 20 S HA 0.749 5.218 4.470 -0.001 0.000 0.278 20 S C -0.827 173.664 174.600 -0.182 0.000 1.139 20 S CA -0.598 57.486 58.200 -0.192 0.000 0.954 20 S CB 1.343 64.463 63.200 -0.133 0.000 1.054 20 S HN 0.780 nan 8.310 nan 0.000 0.483 21 L N 2.436 123.492 121.223 -0.278 0.000 2.344 21 L HA 0.695 5.035 4.340 -0.001 0.000 0.272 21 L C -0.197 176.630 176.870 -0.071 0.000 1.035 21 L CA -0.658 54.059 54.840 -0.206 0.000 0.807 21 L CB 1.847 43.700 42.059 -0.343 0.000 1.237 21 L HN 0.548 nan 8.230 nan 0.000 0.442 22 T N -0.253 114.396 114.554 0.159 0.000 2.881 22 T HA 0.413 4.762 4.350 -0.001 0.000 0.290 22 T C -0.875 174.074 174.700 0.415 0.000 1.000 22 T CA -0.415 61.857 62.100 0.287 0.000 0.978 22 T CB 1.541 70.500 68.868 0.152 0.000 0.997 22 T HN 0.486 nan 8.240 nan 0.000 0.443 23 c N 2.843 121.721 118.600 0.463 0.000 2.364 23 c HA 0.651 5.220 4.570 -0.001 0.000 0.324 23 c C 0.313 174.533 174.090 0.218 0.000 1.234 23 c CA -0.893 55.577 56.329 0.235 0.000 1.417 23 c CB 0.530 43.002 42.510 -0.062 0.000 2.101 23 c HN 0.936 nan 8.230 nan 0.000 0.466 24 R N 2.831 123.421 120.500 0.149 0.000 2.295 24 R HA 0.676 5.015 4.340 -0.001 0.000 0.324 24 R C -0.308 176.053 176.300 0.102 0.000 0.968 24 R CA -0.107 56.080 56.100 0.145 0.000 0.837 24 R CB 0.924 31.285 30.300 0.102 0.000 1.133 24 R HN 0.844 nan 8.270 nan 0.000 0.450 25 A N 2.637 125.534 122.820 0.129 0.000 2.331 25 A HA 0.212 4.531 4.320 -0.001 0.000 0.283 25 A C 0.955 178.575 177.584 0.060 0.000 1.142 25 A CA -0.329 51.749 52.037 0.068 0.000 0.812 25 A CB 1.024 20.060 19.000 0.061 0.000 1.074 25 A HN 0.957 nan 8.150 nan 0.000 0.497 26 S N 1.406 117.127 115.700 0.035 0.000 2.561 26 S HA 0.075 4.544 4.470 -0.001 0.000 0.225 26 S C 0.565 175.180 174.600 0.024 0.000 0.977 26 S CA 0.563 58.781 58.200 0.030 0.000 0.926 26 S CB -0.181 63.033 63.200 0.024 0.000 0.769 26 S HN 0.759 nan 8.310 nan 0.000 0.533 27 Q N 0.028 119.842 119.800 0.023 0.000 2.553 27 Q HA 0.437 4.777 4.340 -0.001 0.000 0.293 27 Q C -1.573 174.443 176.000 0.026 0.000 1.038 27 Q CA -0.964 54.848 55.803 0.016 0.000 0.777 27 Q CB 1.234 29.972 28.738 -0.001 0.000 1.487 27 Q HN 0.196 nan 8.270 nan 0.000 0.426 28 E N 1.736 121.948 120.200 0.019 0.000 2.366 28 E HA 0.034 4.384 4.350 -0.001 0.000 0.266 28 E C -0.085 176.524 176.600 0.016 0.000 1.015 28 E CA 0.395 56.814 56.400 0.032 0.000 0.906 28 E CB 0.213 29.924 29.700 0.018 0.000 0.979 28 E HN 0.579 nan 8.360 nan 0.000 0.443 29 I N 0.370 120.971 120.570 0.051 0.000 4.050 29 I HA 0.297 4.466 4.170 -0.001 0.000 0.327 29 I C -0.118 176.062 176.117 0.105 0.000 1.473 29 I CA -0.524 60.776 61.300 0.001 0.000 1.124 29 I CB 0.075 38.026 38.000 -0.082 0.000 1.129 29 I HN 0.300 nan 8.210 nan 0.000 0.428 30 S N 2.207 117.992 115.700 0.142 0.000 3.491 30 S HA -0.195 4.275 4.470 -0.001 0.000 0.371 30 S C 1.391 176.095 174.600 0.174 0.000 0.980 30 S CA 0.978 59.285 58.200 0.178 0.000 1.204 30 S CB -1.905 61.422 63.200 0.211 0.000 0.915 30 S HN 1.431 nan 8.310 nan 0.000 0.482 31 G N -0.520 108.388 108.800 0.180 0.000 2.168 31 G HA2 -0.366 3.593 3.960 -0.001 0.000 0.257 31 G HA3 -0.366 3.593 3.960 -0.001 0.000 0.257 31 G C -0.092 174.703 174.900 -0.175 0.000 0.997 31 G CA 0.515 45.672 45.100 0.095 0.000 0.708 31 G HN 0.758 nan 8.290 nan 0.000 0.520 32 Y N -0.519 119.604 120.300 -0.296 0.000 2.903 32 Y HA 0.567 5.117 4.550 -0.000 0.000 0.387 32 Y C 0.962 176.498 175.900 -0.606 0.000 1.189 32 Y CA -0.299 57.401 58.100 -0.667 0.000 1.856 32 Y CB 0.291 38.239 38.460 -0.852 0.000 1.917 32 Y HN 0.351 nan 8.280 nan 0.000 0.448 33 L N 0.467 121.540 121.223 -0.250 0.000 2.346 33 L HA 0.673 5.012 4.340 -0.001 0.000 0.276 33 L C -0.485 176.338 176.870 -0.078 0.000 1.006 33 L CA -0.399 54.254 54.840 -0.312 0.000 0.817 33 L CB 1.649 43.219 42.059 -0.815 0.000 1.272 33 L HN 0.076 nan 8.230 nan 0.000 0.421 34 S N 3.048 118.657 115.700 -0.151 0.000 2.542 34 S HA 0.659 5.129 4.470 -0.001 0.000 0.293 34 S C -1.729 172.733 174.600 -0.231 0.000 1.089 34 S CA -0.471 57.667 58.200 -0.104 0.000 0.961 34 S CB 0.932 64.026 63.200 -0.176 0.000 1.062 34 S HN 0.539 nan 8.310 nan 0.000 0.483 35 W N 3.541 124.874 121.300 0.055 0.000 2.606 35 W HA 0.700 5.360 4.660 0.000 0.000 0.332 35 W C -0.647 175.935 176.519 0.105 0.000 1.052 35 W CA -0.666 56.742 57.345 0.106 0.000 1.223 35 W CB 1.077 30.610 29.460 0.122 0.000 1.383 35 W HN 0.384 nan 8.180 nan 0.000 0.524 36 L N 1.933 123.401 121.223 0.408 0.000 2.354 36 L HA 0.543 4.882 4.340 -0.001 0.000 0.264 36 L C -0.327 176.675 176.870 0.219 0.000 1.008 36 L CA -1.283 53.705 54.840 0.246 0.000 0.819 36 L CB 2.054 44.232 42.059 0.198 0.000 1.339 36 L HN 0.353 nan 8.230 nan 0.000 0.420 37 Q N 1.874 121.684 119.800 0.016 0.000 2.353 37 Q HA 0.352 4.691 4.340 -0.001 0.000 0.268 37 Q C -1.438 174.472 176.000 -0.149 0.000 1.045 37 Q CA -0.522 55.124 55.803 -0.263 0.000 0.811 37 Q CB 2.532 31.065 28.738 -0.342 0.000 1.305 37 Q HN 0.639 nan 8.270 nan 0.000 0.447 38 E N 3.810 123.913 120.200 -0.163 0.000 2.267 38 E HA 0.253 4.602 4.350 -0.001 0.000 0.248 38 E C -1.142 175.422 176.600 -0.059 0.000 0.899 38 E CA -0.366 56.001 56.400 -0.055 0.000 0.764 38 E CB 0.935 30.658 29.700 0.038 0.000 1.227 38 E HN 0.433 nan 8.360 nan 0.000 0.421 39 K N 3.955 124.328 120.400 -0.045 0.000 2.319 39 K HA 0.108 4.427 4.320 -0.001 0.000 0.265 39 K C -1.739 174.870 176.600 0.015 0.000 1.000 39 K CA -1.450 54.832 56.287 -0.009 0.000 0.943 39 K CB 0.432 32.934 32.500 0.003 0.000 0.950 39 K HN 0.269 nan 8.250 nan 0.000 0.485 40 P HA -0.280 nan 4.420 nan 0.000 0.217 40 P C 0.637 177.956 177.300 0.032 0.000 1.162 40 P CA 1.692 64.818 63.100 0.044 0.000 0.901 40 P CB -0.042 31.688 31.700 0.051 0.000 0.793 41 D N -1.451 118.963 120.400 0.024 0.000 2.411 41 D HA -0.086 4.554 4.640 -0.001 0.000 0.226 41 D C 1.430 177.736 176.300 0.010 0.000 0.988 41 D CA 1.381 55.392 54.000 0.017 0.000 0.938 41 D CB -1.114 39.694 40.800 0.014 0.000 0.883 41 D HN 0.368 nan 8.370 nan 0.000 0.525 42 G N -0.347 108.457 108.800 0.007 0.000 2.195 42 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.246 42 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.246 42 G C 0.492 175.383 174.900 -0.015 0.000 0.984 42 G CA 0.514 45.611 45.100 -0.005 0.000 0.633 42 G HN 0.789 nan 8.290 nan 0.000 0.525 43 T N -0.245 114.302 114.554 -0.011 0.000 2.918 43 T HA 0.633 4.982 4.350 -0.001 0.000 0.302 43 T C 0.283 174.968 174.700 -0.025 0.000 1.045 43 T CA -0.088 62.002 62.100 -0.016 0.000 1.114 43 T CB 2.041 70.903 68.868 -0.010 0.000 0.965 43 T HN 0.553 nan 8.240 nan 0.000 0.540 44 I N 2.268 122.822 120.570 -0.027 0.000 2.466 44 I HA 0.430 4.600 4.170 -0.001 0.000 0.289 44 I C -0.054 176.048 176.117 -0.025 0.000 1.026 44 I CA -1.076 60.206 61.300 -0.030 0.000 1.078 44 I CB 1.934 39.914 38.000 -0.033 0.000 1.249 44 I HN 0.770 nan 8.210 nan 0.000 0.429 45 K N 5.932 126.314 120.400 -0.031 0.000 2.316 45 K HA 0.585 4.904 4.320 -0.001 0.000 0.251 45 K C -0.684 175.902 176.600 -0.023 0.000 0.934 45 K CA -1.005 55.263 56.287 -0.032 0.000 0.802 45 K CB 2.502 34.977 32.500 -0.042 0.000 1.171 45 K HN 0.470 nan 8.250 nan 0.000 0.426 46 R N 3.775 124.262 120.500 -0.021 0.000 2.389 46 R HA 0.158 4.497 4.340 -0.001 0.000 0.295 46 R C -0.226 176.078 176.300 0.008 0.000 1.075 46 R CA -0.162 55.938 56.100 -0.000 0.000 1.005 46 R CB 0.434 30.715 30.300 -0.031 0.000 0.987 46 R HN 0.930 nan 8.270 nan 0.000 0.452 47 L N 3.650 124.899 121.223 0.044 0.000 2.471 47 L HA 0.246 4.585 4.340 -0.001 0.000 0.186 47 L C 0.214 177.143 176.870 0.098 0.000 1.191 47 L CA 0.053 54.884 54.840 -0.015 0.000 0.835 47 L CB -0.034 41.981 42.059 -0.074 0.000 1.092 47 L HN 0.500 nan 8.230 nan 0.000 0.495 48 I N -0.448 120.237 120.570 0.192 0.000 2.441 48 I HA 0.270 4.440 4.170 -0.001 0.000 0.295 48 I C -0.703 175.566 176.117 0.252 0.000 0.994 48 I CA -0.619 60.808 61.300 0.212 0.000 1.144 48 I CB 1.505 39.678 38.000 0.289 0.000 1.314 48 I HN 0.044 nan 8.210 nan 0.000 0.445 49 Y N 3.671 124.017 120.300 0.077 0.000 2.605 49 Y HA 0.770 5.319 4.550 -0.001 0.000 0.343 49 Y C 0.456 176.400 175.900 0.074 0.000 1.036 49 Y CA -1.661 56.467 58.100 0.046 0.000 1.065 49 Y CB 1.186 39.632 38.460 -0.024 0.000 1.288 49 Y HN 0.796 nan 8.280 nan 0.000 0.481 50 A N 0.938 123.854 122.820 0.161 0.000 2.822 50 A HA 0.059 4.378 4.320 -0.001 0.000 0.287 50 A C 1.562 179.108 177.584 -0.063 0.000 1.479 50 A CA 2.312 54.323 52.037 -0.043 0.000 0.779 50 A CB -2.274 16.645 19.000 -0.136 0.000 1.022 50 A HN 2.832 nan 8.150 nan 0.000 0.532 51 A N -3.270 119.566 122.820 0.028 0.000 2.624 51 A HA -0.176 4.143 4.320 -0.001 0.000 0.235 51 A C 2.196 179.882 177.584 0.170 0.000 0.588 51 A CA 2.792 54.917 52.037 0.148 0.000 1.172 51 A CB -2.203 16.942 19.000 0.242 0.000 1.370 51 A HN 2.570 nan 8.150 nan 0.000 0.695 52 S N -2.854 112.866 115.700 0.033 0.000 2.733 52 S HA 0.366 4.835 4.470 -0.001 0.000 0.270 52 S C 0.306 174.855 174.600 -0.084 0.000 1.062 52 S CA 1.039 59.248 58.200 0.016 0.000 1.256 52 S CB -0.019 63.191 63.200 0.017 0.000 1.187 52 S HN 1.006 nan 8.310 nan 0.000 0.666 53 T N 4.357 118.762 114.554 -0.248 0.000 2.779 53 T HA 0.439 4.789 4.350 -0.001 0.000 0.296 53 T C -0.300 174.203 174.700 -0.328 0.000 0.938 53 T CA -0.197 61.667 62.100 -0.392 0.000 1.119 53 T CB 0.695 69.104 68.868 -0.765 0.000 0.891 53 T HN 0.343 nan 8.240 nan 0.000 0.526 54 L N 3.891 125.050 121.223 -0.107 0.000 2.416 54 L HA 0.325 4.665 4.340 -0.001 0.000 0.272 54 L C 0.248 177.196 176.870 0.130 0.000 1.161 54 L CA -0.224 54.631 54.840 0.026 0.000 0.845 54 L CB 0.405 42.497 42.059 0.055 0.000 1.119 54 L HN 0.541 nan 8.230 nan 0.000 0.464 55 D N 1.957 122.480 120.400 0.204 0.000 2.358 55 D HA 0.204 4.844 4.640 -0.001 0.000 0.244 55 D C -0.356 176.026 176.300 0.137 0.000 1.163 55 D CA 0.031 54.186 54.000 0.258 0.000 0.945 55 D CB 1.001 41.901 40.800 0.167 0.000 1.152 55 D HN 0.690 nan 8.370 nan 0.000 0.451 56 S N 0.125 115.887 115.700 0.103 0.000 2.562 56 S HA 0.421 4.890 4.470 -0.001 0.000 0.281 56 S C 1.276 175.903 174.600 0.046 0.000 1.333 56 S CA 0.354 58.593 58.200 0.065 0.000 1.052 56 S CB 0.848 64.075 63.200 0.044 0.000 0.884 56 S HN 0.755 nan 8.310 nan 0.000 0.506 57 G N 1.346 110.174 108.800 0.046 0.000 2.212 57 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.266 57 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.266 57 G C 0.155 175.084 174.900 0.048 0.000 0.978 57 G CA 0.239 45.363 45.100 0.041 0.000 0.632 57 G HN 0.737 nan 8.290 nan 0.000 0.537 58 V N 2.562 122.507 119.914 0.051 0.000 2.530 58 V HA 0.417 4.536 4.120 -0.001 0.000 0.282 58 V C -1.109 175.071 176.094 0.142 0.000 1.048 58 V CA -1.372 60.962 62.300 0.057 0.000 0.997 58 V CB 1.136 32.950 31.823 -0.014 0.000 0.987 58 V HN 0.143 nan 8.190 nan 0.000 0.477 59 P HA 0.060 nan 4.420 nan 0.000 0.267 59 P C 0.477 177.910 177.300 0.221 0.000 1.201 59 P CA 0.010 63.244 63.100 0.223 0.000 0.775 59 P CB 0.471 32.330 31.700 0.265 0.000 0.854 60 K N 1.442 121.906 120.400 0.107 0.000 2.439 60 K HA -0.063 4.257 4.320 -0.001 0.000 0.197 60 K C 1.784 178.391 176.600 0.011 0.000 1.041 60 K CA 0.744 57.069 56.287 0.064 0.000 0.970 60 K CB -0.096 32.421 32.500 0.029 0.000 0.773 60 K HN 0.340 nan 8.250 nan 0.000 0.479 61 R N 0.488 120.955 120.500 -0.054 0.000 2.117 61 R HA -0.096 4.243 4.340 -0.001 0.000 0.243 61 R C 0.374 176.486 176.300 -0.313 0.000 1.143 61 R CA 0.920 56.872 56.100 -0.245 0.000 0.968 61 R CB -0.410 29.627 30.300 -0.439 0.000 0.863 61 R HN 0.069 nan 8.270 nan 0.000 0.444 62 F N 0.988 120.906 119.950 -0.053 0.000 2.399 62 F HA 0.170 4.696 4.527 -0.001 0.000 0.342 62 F C 0.779 176.539 175.800 -0.066 0.000 1.106 62 F CA -0.174 57.782 58.000 -0.074 0.000 1.196 62 F CB 1.316 40.294 39.000 -0.036 0.000 1.163 62 F HN -0.033 nan 8.300 nan 0.000 0.547 63 S N 0.762 116.512 115.700 0.084 0.000 2.567 63 S HA 0.853 5.322 4.470 -0.001 0.000 0.270 63 S C -0.892 173.702 174.600 -0.010 0.000 1.152 63 S CA -0.786 57.432 58.200 0.030 0.000 0.835 63 S CB 1.476 64.672 63.200 -0.007 0.000 1.115 63 S HN 0.999 nan 8.310 nan 0.000 0.459 64 G N 0.308 109.124 108.800 0.027 0.000 2.571 64 G HA2 0.741 4.700 3.960 -0.001 0.000 0.304 64 G HA3 0.741 4.700 3.960 -0.001 0.000 0.304 64 G C -0.827 174.123 174.900 0.082 0.000 1.314 64 G CA -0.478 44.666 45.100 0.073 0.000 0.975 64 G HN 1.626 nan 8.290 nan 0.000 0.485 65 S N 0.224 115.990 115.700 0.110 0.000 2.549 65 S HA 0.732 5.201 4.470 -0.001 0.000 0.280 65 S C -0.747 173.896 174.600 0.071 0.000 1.109 65 S CA -0.987 57.253 58.200 0.066 0.000 0.905 65 S CB 2.511 65.718 63.200 0.012 0.000 1.081 65 S HN 0.806 nan 8.310 nan 0.000 0.477 66 R N 0.713 121.199 120.500 -0.023 0.000 2.393 66 R HA 0.684 5.024 4.340 -0.001 0.000 0.310 66 R C -1.174 174.994 176.300 -0.220 0.000 0.968 66 R CA -0.231 55.732 56.100 -0.229 0.000 0.867 66 R CB 1.500 31.679 30.300 -0.201 0.000 1.124 66 R HN 0.735 nan 8.270 nan 0.000 0.450 67 S N 3.014 118.538 115.700 -0.294 0.000 2.609 67 S HA 0.483 4.952 4.470 -0.001 0.000 0.250 67 S C -0.100 174.391 174.600 -0.182 0.000 1.112 67 S CA 0.368 58.461 58.200 -0.177 0.000 1.102 67 S CB 0.634 63.775 63.200 -0.099 0.000 1.124 67 S HN 1.141 nan 8.310 nan 0.000 0.460 68 G N 3.633 112.335 108.800 -0.163 0.000 2.527 68 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.268 68 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.268 68 G C 0.799 175.599 174.900 -0.166 0.000 1.175 68 G CA 0.265 45.294 45.100 -0.118 0.000 0.962 68 G HN 1.091 nan 8.290 nan 0.000 0.560 69 S N 1.406 117.060 115.700 -0.077 0.000 2.631 69 S HA 0.255 4.724 4.470 -0.001 0.000 0.217 69 S C 0.093 174.709 174.600 0.026 0.000 0.958 69 S CA 0.706 58.907 58.200 0.002 0.000 0.920 69 S CB -0.072 63.167 63.200 0.064 0.000 0.776 69 S HN 0.482 nan 8.310 nan 0.000 0.517 70 D N 0.980 121.323 120.400 -0.095 0.000 2.249 70 D HA 0.415 5.054 4.640 -0.001 0.000 0.246 70 D C -0.721 175.510 176.300 -0.115 0.000 1.114 70 D CA 0.020 54.019 54.000 -0.001 0.000 0.854 70 D CB 0.577 41.383 40.800 0.009 0.000 1.132 70 D HN 0.152 nan 8.370 nan 0.000 0.461 71 Y N 0.095 120.475 120.300 0.134 0.000 2.524 71 Y HA 0.572 5.122 4.550 -0.001 0.000 0.344 71 Y C 0.340 176.455 175.900 0.358 0.000 1.012 71 Y CA -0.977 57.252 58.100 0.215 0.000 1.068 71 Y CB 1.959 40.542 38.460 0.205 0.000 1.249 71 Y HN 0.231 nan 8.280 nan 0.000 0.468 72 S N 1.632 117.617 115.700 0.475 0.000 2.546 72 S HA 0.604 5.073 4.470 -0.001 0.000 0.272 72 S C -1.863 172.666 174.600 -0.119 0.000 1.140 72 S CA -0.787 57.532 58.200 0.199 0.000 0.920 72 S CB 1.621 64.856 63.200 0.058 0.000 1.083 72 S HN 0.570 nan 8.310 nan 0.000 0.476 73 L N 2.514 123.314 121.223 -0.705 0.000 2.275 73 L HA 0.738 5.077 4.340 -0.001 0.000 0.288 73 L C -0.505 176.074 176.870 -0.486 0.000 1.046 73 L CA 0.573 54.883 54.840 -0.883 0.000 0.805 73 L CB 1.380 42.451 42.059 -1.646 0.000 1.193 73 L HN 0.935 nan 8.230 nan 0.000 0.426 74 T N 6.297 120.668 114.554 -0.305 0.000 2.841 74 T HA 0.613 4.962 4.350 -0.001 0.000 0.283 74 T C -0.428 174.116 174.700 -0.261 0.000 1.000 74 T CA -0.200 61.753 62.100 -0.245 0.000 0.977 74 T CB 1.085 69.854 68.868 -0.166 0.000 0.979 74 T HN 0.399 nan 8.240 nan 0.000 0.446 75 I N 2.405 122.783 120.570 -0.321 0.000 2.411 75 I HA 0.235 4.405 4.170 -0.001 0.000 0.284 75 I C 1.255 177.186 176.117 -0.311 0.000 1.012 75 I CA -0.474 60.566 61.300 -0.434 0.000 1.119 75 I CB 1.834 39.489 38.000 -0.574 0.000 1.261 75 I HN 0.604 nan 8.210 nan 0.000 0.448 76 S N 3.347 118.889 115.700 -0.264 0.000 2.359 76 S HA -0.127 4.342 4.470 -0.001 0.000 0.222 76 S C 0.777 175.281 174.600 -0.160 0.000 1.038 76 S CA 1.725 59.819 58.200 -0.178 0.000 1.051 76 S CB -0.030 63.086 63.200 -0.141 0.000 0.944 76 S HN 0.819 nan 8.310 nan 0.000 0.433 77 S N 0.475 116.068 115.700 -0.179 0.000 2.775 77 S HA 0.545 5.015 4.470 -0.001 0.000 0.277 77 S C -0.579 173.928 174.600 -0.154 0.000 1.156 77 S CA -0.874 57.247 58.200 -0.132 0.000 1.081 77 S CB 0.545 63.694 63.200 -0.085 0.000 1.054 77 S HN 0.254 nan 8.310 nan 0.000 0.482 78 L N 2.817 123.947 121.223 -0.156 0.000 2.529 78 L HA 0.240 4.579 4.340 -0.001 0.000 0.287 78 L C 0.840 177.689 176.870 -0.036 0.000 1.241 78 L CA 0.614 55.349 54.840 -0.175 0.000 0.857 78 L CB 0.182 42.109 42.059 -0.219 0.000 1.113 78 L HN 0.727 nan 8.230 nan 0.000 0.504 79 E N -0.137 120.062 120.200 -0.003 0.000 2.410 79 E HA 0.219 4.569 4.350 -0.001 0.000 0.269 79 E C 0.498 177.263 176.600 0.275 0.000 0.937 79 E CA -0.247 56.223 56.400 0.117 0.000 0.793 79 E CB 1.816 31.555 29.700 0.065 0.000 1.314 79 E HN 0.667 nan 8.360 nan 0.000 0.447 80 S N 1.114 116.966 115.700 0.252 0.000 2.359 80 S HA -0.249 4.220 4.470 -0.001 0.000 0.222 80 S C 1.468 176.271 174.600 0.338 0.000 1.038 80 S CA 1.770 60.139 58.200 0.281 0.000 1.051 80 S CB -0.370 62.904 63.200 0.123 0.000 0.944 80 S HN 0.717 nan 8.310 nan 0.000 0.433 81 E N 1.882 122.215 120.200 0.223 0.000 2.485 81 E HA -0.061 4.288 4.350 -0.001 0.000 0.194 81 E C 0.072 176.812 176.600 0.234 0.000 1.098 81 E CA 0.572 57.093 56.400 0.201 0.000 0.878 81 E CB -0.489 29.294 29.700 0.138 0.000 0.939 81 E HN 0.504 nan 8.360 nan 0.000 0.503 82 D N 0.203 120.752 120.400 0.249 0.000 2.305 82 D HA 0.014 4.654 4.640 -0.001 0.000 0.206 82 D C -0.195 176.201 176.300 0.161 0.000 0.974 82 D CA 0.195 54.321 54.000 0.211 0.000 0.871 82 D CB -0.274 40.523 40.800 -0.005 0.000 0.947 82 D HN 0.173 nan 8.370 nan 0.000 0.516 83 F N 1.272 121.334 119.950 0.187 0.000 2.541 83 F HA 0.403 4.929 4.527 -0.001 0.000 0.347 83 F C 0.931 176.823 175.800 0.154 0.000 1.242 83 F CA -0.312 57.792 58.000 0.174 0.000 1.123 83 F CB 0.049 39.117 39.000 0.113 0.000 1.354 83 F HN -0.145 nan 8.300 nan 0.000 0.621 84 A N 1.825 124.812 122.820 0.278 0.000 3.742 84 A HA 0.531 4.851 4.320 -0.001 0.000 0.282 84 A C -1.265 176.361 177.584 0.069 0.000 1.117 84 A CA -0.852 51.254 52.037 0.116 0.000 0.624 84 A CB 0.838 19.820 19.000 -0.029 0.000 1.548 84 A HN 0.272 nan 8.150 nan 0.000 0.723 85 D N -0.109 120.242 120.400 -0.083 0.000 2.192 85 D HA 0.600 5.239 4.640 -0.001 0.000 0.246 85 D C -1.781 174.379 176.300 -0.235 0.000 1.042 85 D CA 0.552 54.526 54.000 -0.044 0.000 0.847 85 D CB 1.357 42.204 40.800 0.078 0.000 1.186 85 D HN 0.340 nan 8.370 nan 0.000 0.461 86 Y N 1.030 121.328 120.300 -0.003 0.000 2.425 86 Y HA 0.373 4.923 4.550 -0.001 0.000 0.344 86 Y C -0.650 175.257 175.900 0.011 0.000 0.969 86 Y CA -0.811 57.354 58.100 0.108 0.000 1.052 86 Y CB 1.507 40.037 38.460 0.118 0.000 1.215 86 Y HN 0.254 nan 8.280 nan 0.000 0.451 87 Y N 1.421 121.948 120.300 0.378 0.000 2.477 87 Y HA 0.593 5.143 4.550 -0.001 0.000 0.347 87 Y C -0.104 175.964 175.900 0.280 0.000 0.981 87 Y CA -1.442 56.844 58.100 0.309 0.000 1.033 87 Y CB 1.673 40.258 38.460 0.210 0.000 1.245 87 Y HN 0.777 nan 8.280 nan 0.000 0.455 88 c N 4.133 122.830 118.600 0.161 0.000 2.454 88 c HA 0.981 5.551 4.570 -0.001 0.000 0.336 88 c C -1.085 172.891 174.090 -0.190 0.000 1.189 88 c CA -0.822 55.265 56.329 -0.403 0.000 1.877 88 c CB 0.860 42.611 42.510 -1.265 0.000 2.348 88 c HN 0.796 nan 8.230 nan 0.000 0.508 89 L N 1.066 122.075 121.223 -0.356 0.000 2.506 89 L HA 0.693 5.032 4.340 -0.001 0.000 0.257 89 L C -0.955 175.665 176.870 -0.417 0.000 0.964 89 L CA -0.765 53.811 54.840 -0.442 0.000 0.836 89 L CB 0.867 42.410 42.059 -0.859 0.000 1.384 89 L HN 1.029 nan 8.230 nan 0.000 0.410 90 Q N 1.755 121.330 119.800 -0.375 0.000 2.235 90 Q HA 0.572 4.911 4.340 -0.001 0.000 0.250 90 Q C -0.754 175.051 176.000 -0.325 0.000 0.909 90 Q CA -0.004 55.619 55.803 -0.301 0.000 0.910 90 Q CB 1.164 29.756 28.738 -0.244 0.000 1.223 90 Q HN 0.682 nan 8.270 nan 0.000 0.432 91 Y N 0.329 120.356 120.300 -0.454 0.000 2.696 91 Y HA 0.472 5.021 4.550 -0.002 0.000 0.255 91 Y C -0.296 175.510 175.900 -0.156 0.000 1.103 91 Y CA -0.877 56.871 58.100 -0.586 0.000 1.126 91 Y CB -0.391 37.480 38.460 -0.983 0.000 1.197 91 Y HN 0.364 nan 8.280 nan 0.000 0.574 92 V N 0.280 119.963 119.914 -0.384 0.000 2.407 92 V HA -0.029 4.091 4.120 -0.001 0.000 0.245 92 V C 1.168 177.030 176.094 -0.386 0.000 1.041 92 V CA 1.437 63.369 62.300 -0.615 0.000 1.040 92 V CB -0.328 31.167 31.823 -0.546 0.000 0.671 92 V HN 0.649 nan 8.190 nan 0.000 0.455 93 S N -2.191 113.390 115.700 -0.198 0.000 2.705 93 S HA 0.665 5.134 4.470 -0.001 0.000 0.280 93 S C -1.440 173.131 174.600 -0.048 0.000 1.174 93 S CA -0.772 57.275 58.200 -0.255 0.000 0.823 93 S CB 1.527 64.607 63.200 -0.199 0.000 1.162 93 S HN 0.057 nan 8.310 nan 0.000 0.487 94 Y N 1.582 121.901 120.300 0.032 0.000 2.334 94 Y HA 0.653 5.203 4.550 -0.000 0.000 0.328 94 Y C -1.915 173.986 175.900 0.003 0.000 1.130 94 Y CA -2.248 55.848 58.100 -0.007 0.000 1.163 94 Y CB 0.038 38.449 38.460 -0.081 0.000 1.207 94 Y HN 0.548 nan 8.280 nan 0.000 0.471 95 P HA 0.093 nan 4.420 nan 0.000 0.282 95 P C -0.866 176.593 177.300 0.265 0.000 1.249 95 P CA -0.612 62.598 63.100 0.183 0.000 0.806 95 P CB 0.822 32.580 31.700 0.097 0.000 0.984 96 W N 1.810 123.157 121.300 0.078 0.000 2.223 96 W HA 0.204 4.864 4.660 0.001 0.000 0.334 96 W C 0.666 177.092 176.519 -0.154 0.000 1.334 96 W CA 0.223 57.528 57.345 -0.068 0.000 1.246 96 W CB -0.511 28.876 29.460 -0.121 0.000 1.184 96 W HN 0.306 nan 8.180 nan 0.000 0.563 97 T N 1.322 115.844 114.554 -0.053 0.000 2.861 97 T HA 0.712 5.061 4.350 -0.001 0.000 0.287 97 T C -0.724 173.838 174.700 -0.231 0.000 1.003 97 T CA -0.778 61.290 62.100 -0.054 0.000 0.977 97 T CB 1.271 70.156 68.868 0.028 0.000 0.996 97 T HN 0.051 nan 8.240 nan 0.000 0.448 98 F N 0.723 120.712 119.950 0.065 0.000 2.457 98 F HA 0.734 5.260 4.527 -0.002 0.000 0.330 98 F C 1.321 177.167 175.800 0.076 0.000 1.069 98 F CA -0.601 57.435 58.000 0.061 0.000 1.009 98 F CB 1.217 40.273 39.000 0.094 0.000 1.276 98 F HN 0.942 nan 8.300 nan 0.000 0.492 99 G N -0.430 108.561 108.800 0.318 0.000 2.528 99 G HA2 0.402 4.362 3.960 -0.001 0.000 0.289 99 G HA3 0.402 4.362 3.960 -0.001 0.000 0.289 99 G C 0.916 175.978 174.900 0.270 0.000 1.192 99 G CA -0.323 44.904 45.100 0.211 0.000 0.921 99 G HN 0.900 nan 8.290 nan 0.000 0.512 100 G N -1.033 107.864 108.800 0.162 0.000 2.479 100 G HA2 0.400 4.359 3.960 -0.001 0.000 0.220 100 G HA3 0.400 4.359 3.960 -0.001 0.000 0.220 100 G C 1.077 176.006 174.900 0.047 0.000 1.115 100 G CA 1.116 46.295 45.100 0.131 0.000 0.757 100 G HN 2.061 nan 8.290 nan 0.000 0.560 101 G N -2.475 106.259 108.800 -0.109 0.000 2.662 101 G HA2 0.230 4.190 3.960 -0.001 0.000 0.686 101 G HA3 0.230 4.190 3.960 -0.001 0.000 0.686 101 G C -0.615 174.117 174.900 -0.281 0.000 1.271 101 G CA -0.356 44.359 45.100 -0.640 0.000 0.816 101 G HN 0.736 nan 8.290 nan 0.000 0.608 102 T N 0.737 115.142 114.554 -0.248 0.000 2.881 102 T HA 0.600 4.949 4.350 -0.001 0.000 0.290 102 T C -0.162 174.545 174.700 0.012 0.000 1.000 102 T CA -0.641 61.436 62.100 -0.039 0.000 0.978 102 T CB 1.975 70.877 68.868 0.057 0.000 0.997 102 T HN 0.674 nan 8.240 nan 0.000 0.443 103 K N 2.919 123.342 120.400 0.038 0.000 2.334 103 K HA 0.496 4.815 4.320 -0.001 0.000 0.265 103 K C -1.004 175.680 176.600 0.140 0.000 1.039 103 K CA -0.837 55.504 56.287 0.090 0.000 0.920 103 K CB 0.507 33.047 32.500 0.065 0.000 1.160 103 K HN 0.324 nan 8.250 nan 0.000 0.451 104 L N 5.264 126.609 121.223 0.204 0.000 2.270 104 L HA 0.283 4.622 4.340 -0.001 0.000 0.286 104 L C -0.779 176.324 176.870 0.388 0.000 1.059 104 L CA 0.024 54.999 54.840 0.226 0.000 0.839 104 L CB 0.313 42.466 42.059 0.157 0.000 1.221 104 L HN 0.606 nan 8.230 nan 0.000 0.431 105 E N 4.249 124.683 120.200 0.389 0.000 2.243 105 E HA 0.599 4.948 4.350 -0.001 0.000 0.260 105 E C -0.741 176.114 176.600 0.425 0.000 0.985 105 E CA -0.728 55.927 56.400 0.425 0.000 0.858 105 E CB 1.029 30.952 29.700 0.373 0.000 1.210 105 E HN 0.478 nan 8.360 nan 0.000 0.411 106 I N 0.864 121.486 120.570 0.087 0.000 2.352 106 I HA 0.208 4.377 4.170 -0.001 0.000 0.290 106 I C 0.545 176.680 176.117 0.029 0.000 1.036 106 I CA -0.771 60.425 61.300 -0.174 0.000 1.336 106 I CB 0.619 38.311 38.000 -0.513 0.000 1.407 106 I HN 0.440 nan 8.210 nan 0.000 0.497 107 K N 7.402 127.840 120.400 0.062 0.000 2.237 107 K HA 0.508 4.827 4.320 -0.001 0.000 0.270 107 K C -0.292 176.175 176.600 -0.222 0.000 1.015 107 K CA -0.371 55.932 56.287 0.027 0.000 0.949 107 K CB 0.876 33.439 32.500 0.104 0.000 0.976 107 K HN 0.812 nan 8.250 nan 0.000 0.472 108 R N 0.962 121.157 120.500 -0.508 0.000 2.781 108 R HA 0.570 4.909 4.340 -0.001 0.000 0.268 108 R C -1.530 174.552 176.300 -0.364 0.000 1.047 108 R CA -1.102 54.721 56.100 -0.463 0.000 0.925 108 R CB 0.586 30.566 30.300 -0.534 0.000 1.246 108 R HN 0.475 nan 8.270 nan 0.000 0.456 109 A N 1.141 123.847 122.820 -0.191 0.000 2.425 109 A HA 0.290 4.610 4.320 -0.001 0.000 0.249 109 A C -0.636 176.971 177.584 0.038 0.000 1.084 109 A CA -0.422 51.587 52.037 -0.046 0.000 0.781 109 A CB -0.124 18.866 19.000 -0.017 0.000 1.019 109 A HN 0.646 nan 8.150 nan 0.000 0.490 110 D N 0.418 120.920 120.400 0.169 0.000 2.443 110 D HA 0.399 5.039 4.640 -0.001 0.000 0.234 110 D C 0.214 176.665 176.300 0.252 0.000 1.172 110 D CA 1.561 55.743 54.000 0.302 0.000 0.878 110 D CB 0.483 41.420 40.800 0.228 0.000 1.204 110 D HN 0.835 nan 8.370 nan 0.000 0.453 111 A N -0.013 123.014 122.820 0.346 0.000 2.574 111 A HA 0.685 5.005 4.320 -0.001 0.000 0.297 111 A C -0.948 176.802 177.584 0.278 0.000 1.062 111 A CA -0.563 51.629 52.037 0.259 0.000 0.686 111 A CB 1.469 20.592 19.000 0.206 0.000 1.285 111 A HN 0.592 nan 8.150 nan 0.000 0.403 112 A N 2.687 125.622 122.820 0.191 0.000 2.316 112 A HA 0.796 5.116 4.320 -0.001 0.000 0.284 112 A C -2.345 175.302 177.584 0.106 0.000 1.115 112 A CA -1.487 50.634 52.037 0.141 0.000 0.812 112 A CB -0.212 18.858 19.000 0.116 0.000 1.064 112 A HN 0.585 nan 8.150 nan 0.000 0.489 113 P HA 0.205 nan 4.420 nan 0.000 0.274 113 P C -0.498 176.859 177.300 0.094 0.000 1.231 113 P CA 0.067 63.225 63.100 0.096 0.000 0.790 113 P CB 0.642 32.291 31.700 -0.085 0.000 0.951 114 T N 1.426 116.059 114.554 0.132 0.000 3.262 114 T HA 0.236 4.586 4.350 -0.001 0.000 0.374 114 T C 0.293 175.066 174.700 0.122 0.000 1.504 114 T CA -0.406 61.756 62.100 0.104 0.000 1.158 114 T CB -0.406 68.519 68.868 0.095 0.000 1.157 114 T HN 0.088 nan 8.240 nan 0.000 0.644 115 V N 3.024 122.993 119.914 0.091 0.000 2.529 115 V HA 0.253 4.372 4.120 -0.001 0.000 0.292 115 V C 0.532 176.689 176.094 0.106 0.000 1.028 115 V CA -0.014 62.343 62.300 0.096 0.000 1.074 115 V CB 0.622 32.462 31.823 0.029 0.000 0.958 115 V HN 0.769 nan 8.190 nan 0.000 0.481 116 S N 5.321 121.133 115.700 0.186 0.000 2.557 116 S HA 0.665 5.135 4.470 -0.001 0.000 0.291 116 S C -0.495 174.160 174.600 0.091 0.000 1.116 116 S CA -0.443 57.827 58.200 0.118 0.000 0.992 116 S CB 1.908 65.280 63.200 0.286 0.000 1.028 116 S HN 0.643 nan 8.310 nan 0.000 0.484 117 I N 2.531 122.984 120.570 -0.195 0.000 2.607 117 I HA 0.664 4.834 4.170 -0.001 0.000 0.305 117 I C -1.786 174.040 176.117 -0.485 0.000 0.995 117 I CA -1.087 60.184 61.300 -0.049 0.000 1.148 117 I CB 1.087 39.192 38.000 0.176 0.000 1.323 117 I HN 0.566 nan 8.210 nan 0.000 0.461 118 F N 6.408 126.437 119.950 0.131 0.000 2.585 118 F HA 0.465 4.991 4.527 -0.001 0.000 0.319 118 F C -2.255 173.495 175.800 -0.083 0.000 1.165 118 F CA -1.904 56.083 58.000 -0.021 0.000 0.949 118 F CB 1.497 40.515 39.000 0.030 0.000 1.218 118 F HN 0.228 nan 8.300 nan 0.000 0.453 119 P HA 0.237 nan 4.420 nan 0.000 0.273 119 P C -2.706 174.541 177.300 -0.089 0.000 1.250 119 P CA -1.472 61.505 63.100 -0.204 0.000 0.793 119 P CB 0.110 31.524 31.700 -0.476 0.000 1.011 120 P HA 0.073 nan 4.420 nan 0.000 0.271 120 P C 0.135 177.348 177.300 -0.146 0.000 1.218 120 P CA 0.036 62.996 63.100 -0.232 0.000 0.780 120 P CB 0.163 31.578 31.700 -0.474 0.000 0.901 121 S N 0.386 116.023 115.700 -0.105 0.000 2.603 121 S HA 0.125 4.594 4.470 -0.001 0.000 0.268 121 S C 1.396 175.957 174.600 -0.066 0.000 1.317 121 S CA 0.170 58.332 58.200 -0.064 0.000 1.012 121 S CB 0.354 63.526 63.200 -0.047 0.000 0.926 121 S HN 0.454 nan 8.310 nan 0.000 0.539 122 S N 1.337 117.015 115.700 -0.036 0.000 2.399 122 S HA -0.170 4.299 4.470 -0.001 0.000 0.231 122 S C 1.345 175.927 174.600 -0.029 0.000 1.022 122 S CA 1.246 59.431 58.200 -0.024 0.000 0.983 122 S CB -0.831 62.367 63.200 -0.004 0.000 0.803 122 S HN 0.808 nan 8.310 nan 0.000 0.480 123 E N 1.740 121.921 120.200 -0.032 0.000 2.038 123 E HA -0.189 4.160 4.350 -0.001 0.000 0.195 123 E C 2.246 178.821 176.600 -0.042 0.000 1.000 123 E CA 1.640 58.021 56.400 -0.031 0.000 0.803 123 E CB -0.477 29.205 29.700 -0.031 0.000 0.750 123 E HN 0.749 nan 8.360 nan 0.000 0.448 124 Q N 0.169 119.932 119.800 -0.061 0.000 2.079 124 Q HA -0.143 4.197 4.340 -0.001 0.000 0.200 124 Q C 2.172 178.123 176.000 -0.080 0.000 0.974 124 Q CA 1.010 56.767 55.803 -0.077 0.000 0.840 124 Q CB -0.084 28.590 28.738 -0.105 0.000 0.898 124 Q HN 0.298 nan 8.270 nan 0.000 0.430 125 L N 0.065 121.236 121.223 -0.087 0.000 2.012 125 L HA -0.230 4.109 4.340 -0.001 0.000 0.210 125 L C 2.500 179.353 176.870 -0.028 0.000 1.073 125 L CA 1.774 56.573 54.840 -0.068 0.000 0.748 125 L CB -0.965 41.067 42.059 -0.046 0.000 0.891 125 L HN 0.277 nan 8.230 nan 0.000 0.431 126 T N -0.849 113.693 114.554 -0.021 0.000 2.721 126 T HA -0.189 4.161 4.350 -0.001 0.000 0.268 126 T C 1.603 176.295 174.700 -0.014 0.000 1.038 126 T CA 1.775 63.869 62.100 -0.011 0.000 1.145 126 T CB -0.240 68.622 68.868 -0.011 0.000 0.858 126 T HN 0.288 nan 8.240 nan 0.000 0.459 127 S N 0.158 115.843 115.700 -0.024 0.000 2.679 127 S HA 0.435 4.905 4.470 -0.001 0.000 0.233 127 S C 1.671 176.256 174.600 -0.026 0.000 0.951 127 S CA 0.196 58.381 58.200 -0.024 0.000 0.973 127 S CB -0.088 63.094 63.200 -0.031 0.000 0.778 127 S HN 0.759 nan 8.310 nan 0.000 0.477 128 G N 0.949 109.736 108.800 -0.021 0.000 2.189 128 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.267 128 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.267 128 G C 0.261 175.144 174.900 -0.028 0.000 0.975 128 G CA -0.070 45.021 45.100 -0.015 0.000 0.644 128 G HN 0.882 nan 8.290 nan 0.000 0.537 129 G N -1.205 107.563 108.800 -0.053 0.000 2.473 129 G HA2 0.865 4.824 3.960 -0.001 0.000 0.321 129 G HA3 0.865 4.824 3.960 -0.001 0.000 0.321 129 G C -0.458 174.361 174.900 -0.136 0.000 1.200 129 G CA -0.111 44.941 45.100 -0.080 0.000 0.963 129 G HN 1.653 nan 8.290 nan 0.000 0.483 130 A N 0.814 123.528 122.820 -0.175 0.000 2.679 130 A HA 0.653 4.972 4.320 -0.001 0.000 0.288 130 A C -0.130 177.272 177.584 -0.305 0.000 1.160 130 A CA -0.327 51.520 52.037 -0.318 0.000 0.763 130 A CB 0.703 19.448 19.000 -0.426 0.000 1.270 130 A HN 1.603 nan 8.150 nan 0.000 0.417 131 S N 1.182 116.713 115.700 -0.281 0.000 2.437 131 S HA 0.680 5.149 4.470 -0.001 0.000 0.305 131 S C -0.405 174.048 174.600 -0.245 0.000 1.109 131 S CA -0.633 57.412 58.200 -0.258 0.000 1.099 131 S CB 1.436 64.517 63.200 -0.198 0.000 1.004 131 S HN 0.715 nan 8.310 nan 0.000 0.475 132 V N 4.205 123.952 119.914 -0.278 0.000 2.383 132 V HA 0.389 4.509 4.120 -0.001 0.000 0.275 132 V C -0.116 175.947 176.094 -0.052 0.000 1.036 132 V CA -0.557 61.672 62.300 -0.119 0.000 0.889 132 V CB 1.229 32.992 31.823 -0.099 0.000 0.985 132 V HN 0.855 nan 8.190 nan 0.000 0.459 133 V N 4.228 124.206 119.914 0.106 0.000 2.547 133 V HA 0.468 4.587 4.120 -0.001 0.000 0.299 133 V C -0.108 176.144 176.094 0.262 0.000 1.040 133 V CA -0.503 61.838 62.300 0.068 0.000 0.913 133 V CB 1.757 33.479 31.823 -0.170 0.000 0.992 133 V HN 0.963 nan 8.190 nan 0.000 0.449 134 c N 5.699 124.382 118.600 0.138 0.000 2.381 134 c HA 0.718 5.288 4.570 -0.001 0.000 0.328 134 c C -0.739 173.294 174.090 -0.096 0.000 1.190 134 c CA -0.705 55.700 56.329 0.127 0.000 1.369 134 c CB -0.245 42.287 42.510 0.037 0.000 2.029 134 c HN 0.702 nan 8.230 nan 0.000 0.448 135 F N 5.222 125.314 119.950 0.237 0.000 2.425 135 F HA 0.759 5.286 4.527 -0.001 0.000 0.331 135 F C -0.054 175.825 175.800 0.131 0.000 1.085 135 F CA -0.777 57.322 58.000 0.164 0.000 1.028 135 F CB 1.412 40.519 39.000 0.179 0.000 1.177 135 F HN 0.247 nan 8.300 nan 0.000 0.487 136 L N 3.886 125.318 121.223 0.348 0.000 2.485 136 L HA 0.410 4.749 4.340 -0.001 0.000 0.260 136 L C -0.827 176.303 176.870 0.434 0.000 0.998 136 L CA -0.508 54.497 54.840 0.275 0.000 0.883 136 L CB 0.756 42.886 42.059 0.117 0.000 1.196 136 L HN 0.437 nan 8.230 nan 0.000 0.443 137 N N 1.246 120.145 118.700 0.332 0.000 2.459 137 N HA 0.398 5.137 4.740 -0.001 0.000 0.288 137 N C -0.344 175.285 175.510 0.199 0.000 1.186 137 N CA -0.987 52.208 53.050 0.241 0.000 0.917 137 N CB 0.776 39.329 38.487 0.111 0.000 1.219 137 N HN 0.412 nan 8.380 nan 0.000 0.525 138 N N -0.295 118.409 118.700 0.006 0.000 2.637 138 N HA -0.217 4.522 4.740 -0.001 0.000 0.287 138 N C -1.452 174.096 175.510 0.062 0.000 1.130 138 N CA 0.655 53.676 53.050 -0.048 0.000 0.764 138 N CB -1.205 37.279 38.487 -0.005 0.000 0.935 138 N HN 0.433 nan 8.380 nan 0.000 0.558 139 F N -0.597 119.413 119.950 0.100 0.000 2.650 139 F HA 0.837 5.364 4.527 -0.001 0.000 0.320 139 F C -0.811 175.151 175.800 0.271 0.000 1.091 139 F CA -1.435 56.609 58.000 0.073 0.000 0.962 139 F CB 1.314 40.215 39.000 -0.165 0.000 1.363 139 F HN 0.051 nan 8.300 nan 0.000 0.482 140 Y N 0.980 121.559 120.300 0.465 0.000 2.521 140 Y HA 0.604 5.153 4.550 -0.001 0.000 0.332 140 Y C -3.049 173.186 175.900 0.558 0.000 1.121 140 Y CA -2.193 56.191 58.100 0.473 0.000 1.037 140 Y CB 2.650 41.277 38.460 0.278 0.000 1.330 140 Y HN 0.456 nan 8.280 nan 0.000 0.452 141 P HA 0.207 nan 4.420 nan 0.000 0.279 141 P C -0.183 177.088 177.300 -0.049 0.000 1.282 141 P CA -0.197 62.491 63.100 -0.688 0.000 0.788 141 P CB 0.806 32.160 31.700 -0.576 0.000 1.139 142 K N -0.481 119.692 120.400 -0.379 0.000 2.103 142 K HA -0.100 4.219 4.320 -0.001 0.000 0.207 142 K C -0.196 176.387 176.600 -0.028 0.000 1.048 142 K CA 1.321 57.399 56.287 -0.348 0.000 0.930 142 K CB -0.935 30.916 32.500 -1.082 0.000 0.716 142 K HN 0.330 nan 8.250 nan 0.000 0.444 143 D N 2.111 122.443 120.400 -0.113 0.000 2.402 143 D HA 0.086 4.726 4.640 -0.001 0.000 0.268 143 D C 0.230 176.524 176.300 -0.010 0.000 1.294 143 D CA 0.726 54.666 54.000 -0.099 0.000 0.945 143 D CB 0.417 41.144 40.800 -0.122 0.000 1.112 143 D HN 0.238 nan 8.370 nan 0.000 0.517 144 I N 1.452 122.005 120.570 -0.028 0.000 3.239 144 I HA 0.332 4.501 4.170 -0.001 0.000 0.314 144 I C -0.006 176.118 176.117 0.012 0.000 1.126 144 I CA -0.969 60.319 61.300 -0.021 0.000 0.973 144 I CB 2.547 40.447 38.000 -0.166 0.000 1.252 144 I HN 0.176 nan 8.210 nan 0.000 0.463 145 N N 1.739 120.441 118.700 0.004 0.000 2.478 145 N HA 0.408 5.148 4.740 -0.001 0.000 0.291 145 N C -2.030 173.474 175.510 -0.010 0.000 1.090 145 N CA -0.144 52.919 53.050 0.023 0.000 0.911 145 N CB 2.426 40.914 38.487 0.002 0.000 1.546 145 N HN 0.245 nan 8.380 nan 0.000 0.500 146 V N 2.909 122.825 119.914 0.004 0.000 2.581 146 V HA 0.550 4.670 4.120 -0.001 0.000 0.303 146 V C -0.665 175.368 176.094 -0.101 0.000 1.041 146 V CA -0.560 61.682 62.300 -0.097 0.000 0.907 146 V CB 1.838 33.574 31.823 -0.144 0.000 0.994 146 V HN 0.566 nan 8.190 nan 0.000 0.442 147 K N 2.867 123.150 120.400 -0.195 0.000 2.422 147 K HA 0.575 4.895 4.320 -0.001 0.000 0.251 147 K C -1.636 174.833 176.600 -0.217 0.000 0.933 147 K CA -0.282 55.939 56.287 -0.110 0.000 0.798 147 K CB 1.711 34.182 32.500 -0.049 0.000 1.238 147 K HN 0.559 nan 8.250 nan 0.000 0.428 148 W N 1.831 123.138 121.300 0.012 0.000 2.551 148 W HA 0.510 5.169 4.660 -0.001 0.000 0.330 148 W C -0.270 176.253 176.519 0.007 0.000 1.063 148 W CA -0.518 56.836 57.345 0.015 0.000 1.222 148 W CB 1.665 31.136 29.460 0.017 0.000 1.349 148 W HN 0.164 nan 8.180 nan 0.000 0.536 149 K N 4.031 124.599 120.400 0.280 0.000 2.507 149 K HA 0.536 4.856 4.320 -0.001 0.000 0.251 149 K C -1.134 175.523 176.600 0.096 0.000 0.943 149 K CA -0.749 55.619 56.287 0.135 0.000 0.794 149 K CB 2.109 34.641 32.500 0.053 0.000 1.188 149 K HN 0.361 nan 8.250 nan 0.000 0.428 150 I N 2.705 123.279 120.570 0.007 0.000 2.389 150 I HA 0.125 4.294 4.170 -0.001 0.000 0.288 150 I C -0.403 175.629 176.117 -0.141 0.000 0.999 150 I CA -0.430 60.775 61.300 -0.157 0.000 1.129 150 I CB 1.635 39.499 38.000 -0.226 0.000 1.288 150 I HN 0.690 nan 8.210 nan 0.000 0.444 151 D N 4.997 125.268 120.400 -0.216 0.000 2.983 151 D HA -0.212 4.427 4.640 -0.001 0.000 0.225 151 D C 1.049 177.309 176.300 -0.067 0.000 1.174 151 D CA 1.872 55.799 54.000 -0.122 0.000 0.831 151 D CB -0.902 39.885 40.800 -0.021 0.000 1.104 151 D HN 1.127 nan 8.370 nan 0.000 0.421 152 G N -1.718 107.045 108.800 -0.061 0.000 2.313 152 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.215 152 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.215 152 G C 0.372 175.265 174.900 -0.011 0.000 1.023 152 G CA 0.488 45.569 45.100 -0.032 0.000 0.626 152 G HN 0.768 nan 8.290 nan 0.000 0.503 153 S N 0.616 116.313 115.700 -0.004 0.000 2.616 153 S HA 0.536 5.005 4.470 -0.001 0.000 0.277 153 S C 0.150 174.766 174.600 0.026 0.000 1.234 153 S CA 0.100 58.307 58.200 0.012 0.000 1.028 153 S CB 1.403 64.614 63.200 0.018 0.000 0.988 153 S HN 0.483 nan 8.310 nan 0.000 0.522 154 E N 1.473 121.695 120.200 0.036 0.000 2.354 154 E HA 0.277 4.626 4.350 -0.001 0.000 0.269 154 E C -0.388 176.250 176.600 0.065 0.000 1.036 154 E CA -0.532 55.904 56.400 0.060 0.000 0.876 154 E CB 0.598 30.329 29.700 0.052 0.000 1.009 154 E HN 0.416 nan 8.360 nan 0.000 0.416 155 R N 2.682 123.242 120.500 0.101 0.000 2.562 155 R HA 0.152 4.491 4.340 -0.001 0.000 0.298 155 R C 0.139 176.494 176.300 0.092 0.000 0.961 155 R CA -0.209 55.936 56.100 0.075 0.000 0.881 155 R CB 1.173 31.501 30.300 0.047 0.000 1.159 155 R HN 0.532 nan 8.270 nan 0.000 0.450 156 Q N 1.746 121.579 119.800 0.056 0.000 2.240 156 Q HA 0.231 4.570 4.340 -0.001 0.000 0.194 156 Q C -0.168 175.858 176.000 0.042 0.000 0.982 156 Q CA 0.827 56.665 55.803 0.059 0.000 0.842 156 Q CB -0.255 28.509 28.738 0.044 0.000 0.941 156 Q HN 0.544 nan 8.270 nan 0.000 0.516 157 N N -0.256 118.453 118.700 0.015 0.000 2.445 157 N HA 0.396 5.136 4.740 -0.001 0.000 0.264 157 N C 0.619 176.105 175.510 -0.040 0.000 1.227 157 N CA 1.061 54.110 53.050 -0.003 0.000 0.963 157 N CB 0.678 39.164 38.487 -0.003 0.000 1.188 157 N HN 0.453 nan 8.380 nan 0.000 0.491 158 G N -1.732 107.037 108.800 -0.051 0.000 2.157 158 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.248 158 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.248 158 G C -0.422 174.395 174.900 -0.140 0.000 0.979 158 G CA 0.135 45.177 45.100 -0.096 0.000 0.650 158 G HN 0.424 nan 8.290 nan 0.000 0.529 159 V N 0.679 120.539 119.914 -0.089 0.000 2.539 159 V HA 0.794 4.914 4.120 -0.001 0.000 0.292 159 V C 0.134 176.209 176.094 -0.032 0.000 1.045 159 V CA -0.647 61.610 62.300 -0.071 0.000 0.945 159 V CB 1.773 33.633 31.823 0.062 0.000 0.993 159 V HN 0.457 nan 8.190 nan 0.000 0.464 160 L N 4.999 126.195 121.223 -0.044 0.000 2.441 160 L HA 0.549 4.888 4.340 -0.001 0.000 0.270 160 L C -0.686 176.124 176.870 -0.100 0.000 0.973 160 L CA 0.064 54.870 54.840 -0.058 0.000 0.842 160 L CB 1.661 43.675 42.059 -0.075 0.000 1.239 160 L HN 0.721 nan 8.230 nan 0.000 0.406 161 N N 2.449 121.043 118.700 -0.177 0.000 2.321 161 N HA 0.694 5.433 4.740 -0.001 0.000 0.299 161 N C -1.427 173.696 175.510 -0.645 0.000 1.048 161 N CA -0.661 52.119 53.050 -0.450 0.000 0.836 161 N CB 2.066 40.194 38.487 -0.598 0.000 1.269 161 N HN 0.475 nan 8.380 nan 0.000 0.486 162 S N 1.507 116.797 115.700 -0.685 0.000 2.557 162 S HA 0.494 4.963 4.470 -0.001 0.000 0.291 162 S C -1.629 172.700 174.600 -0.452 0.000 1.116 162 S CA -0.681 57.262 58.200 -0.429 0.000 0.992 162 S CB 0.705 63.821 63.200 -0.140 0.000 1.028 162 S HN 0.464 nan 8.310 nan 0.000 0.484 163 W N 3.285 124.658 121.300 0.121 0.000 2.573 163 W HA 0.365 5.024 4.660 -0.002 0.000 0.326 163 W C 0.441 177.042 176.519 0.137 0.000 1.049 163 W CA -0.762 56.673 57.345 0.151 0.000 1.220 163 W CB 1.564 31.109 29.460 0.143 0.000 1.373 163 W HN 0.728 nan 8.180 nan 0.000 0.507 164 T N -1.135 113.626 114.554 0.346 0.000 2.902 164 T HA 0.225 4.574 4.350 -0.001 0.000 0.280 164 T C -0.025 174.832 174.700 0.262 0.000 0.992 164 T CA -0.656 61.581 62.100 0.228 0.000 1.015 164 T CB 1.725 70.669 68.868 0.128 0.000 1.044 164 T HN 0.131 nan 8.240 nan 0.000 0.520 165 D N 0.835 121.338 120.400 0.172 0.000 2.357 165 D HA 0.086 4.725 4.640 -0.001 0.000 0.242 165 D C 0.382 176.692 176.300 0.016 0.000 1.153 165 D CA -0.120 53.973 54.000 0.156 0.000 0.918 165 D CB 0.525 41.384 40.800 0.098 0.000 1.181 165 D HN 0.671 nan 8.370 nan 0.000 0.435 166 Q N 1.342 121.090 119.800 -0.088 0.000 2.264 166 Q HA -0.094 4.245 4.340 -0.001 0.000 0.296 166 Q C -0.497 175.322 176.000 -0.302 0.000 1.103 166 Q CA -0.104 55.386 55.803 -0.522 0.000 0.967 166 Q CB 0.347 28.840 28.738 -0.408 0.000 1.090 166 Q HN 0.240 nan 8.270 nan 0.000 0.379 167 D N 1.950 122.154 120.400 -0.327 0.000 2.531 167 D HA -0.086 4.553 4.640 -0.001 0.000 0.239 167 D C 0.626 176.820 176.300 -0.177 0.000 1.144 167 D CA 0.539 54.419 54.000 -0.200 0.000 0.869 167 D CB 0.844 41.532 40.800 -0.186 0.000 1.160 167 D HN 0.576 nan 8.370 nan 0.000 0.484 168 S N 3.215 118.841 115.700 -0.123 0.000 2.607 168 S HA -0.003 4.466 4.470 -0.001 0.000 0.224 168 S C 1.286 175.823 174.600 -0.105 0.000 0.969 168 S CA 0.188 58.322 58.200 -0.110 0.000 0.927 168 S CB 0.234 63.390 63.200 -0.073 0.000 0.772 168 S HN 0.313 nan 8.310 nan 0.000 0.533 169 K N 2.186 122.523 120.400 -0.106 0.000 2.159 169 K HA 0.096 4.415 4.320 -0.001 0.000 0.210 169 K C 1.075 177.611 176.600 -0.107 0.000 1.026 169 K CA 1.522 57.754 56.287 -0.093 0.000 0.959 169 K CB -0.703 31.752 32.500 -0.075 0.000 0.890 169 K HN 0.594 nan 8.250 nan 0.000 0.459 170 D N -0.448 119.883 120.400 -0.116 0.000 2.340 170 D HA 0.086 4.726 4.640 -0.001 0.000 0.217 170 D C -0.211 175.994 176.300 -0.158 0.000 1.081 170 D CA -0.016 53.913 54.000 -0.119 0.000 0.842 170 D CB 0.357 41.102 40.800 -0.092 0.000 0.934 170 D HN -0.070 nan 8.370 nan 0.000 0.511 171 S N -0.863 114.721 115.700 -0.193 0.000 3.521 171 S HA -0.202 4.268 4.470 -0.001 0.000 0.328 171 S C 0.651 175.095 174.600 -0.260 0.000 1.165 171 S CA 1.111 59.165 58.200 -0.244 0.000 0.941 171 S CB -2.440 60.619 63.200 -0.235 0.000 0.951 171 S HN 0.833 nan 8.310 nan 0.000 0.539 172 T N -1.570 112.829 114.554 -0.257 0.000 2.884 172 T HA 0.751 5.100 4.350 -0.001 0.000 0.277 172 T C -0.316 174.073 174.700 -0.519 0.000 0.976 172 T CA -0.590 61.387 62.100 -0.205 0.000 0.956 172 T CB 0.909 69.699 68.868 -0.130 0.000 1.113 172 T HN 0.173 nan 8.240 nan 0.000 0.554 173 Y N -0.983 119.049 120.300 -0.447 0.000 2.536 173 Y HA 0.651 5.200 4.550 -0.001 0.000 0.347 173 Y C 0.237 175.452 175.900 -1.142 0.000 1.000 173 Y CA -0.876 56.848 58.100 -0.627 0.000 1.051 173 Y CB 2.746 40.916 38.460 -0.482 0.000 1.259 173 Y HN 0.764 nan 8.280 nan 0.000 0.468 174 S N 3.030 118.548 115.700 -0.304 0.000 2.570 174 S HA 0.818 5.287 4.470 -0.001 0.000 0.286 174 S C -1.023 173.775 174.600 0.330 0.000 1.099 174 S CA -0.948 57.244 58.200 -0.014 0.000 0.913 174 S CB 1.717 64.935 63.200 0.030 0.000 1.085 174 S HN 0.644 nan 8.310 nan 0.000 0.480 175 M N 0.151 120.030 119.600 0.465 0.000 2.575 175 M HA 0.805 5.285 4.480 -0.001 0.000 0.284 175 M C -1.147 175.246 176.300 0.155 0.000 1.253 175 M CA -0.538 54.910 55.300 0.246 0.000 0.861 175 M CB 2.169 34.908 32.600 0.231 0.000 1.733 175 M HN 0.448 nan 8.290 nan 0.000 0.462 176 S N 0.872 116.543 115.700 -0.049 0.000 2.521 176 S HA 0.736 5.206 4.470 -0.001 0.000 0.295 176 S C -1.474 173.003 174.600 -0.204 0.000 1.098 176 S CA -0.475 57.660 58.200 -0.108 0.000 0.999 176 S CB 1.846 65.006 63.200 -0.066 0.000 1.034 176 S HN 0.811 nan 8.310 nan 0.000 0.483 177 S N 2.943 118.563 115.700 -0.134 0.000 2.605 177 S HA 0.681 5.151 4.470 -0.001 0.000 0.308 177 S C -1.133 173.585 174.600 0.196 0.000 1.113 177 S CA -0.407 57.828 58.200 0.057 0.000 1.049 177 S CB 1.080 64.376 63.200 0.160 0.000 1.001 177 S HN 0.736 nan 8.310 nan 0.000 0.480 178 T N 5.194 119.782 114.554 0.058 0.000 2.809 178 T HA 0.441 4.790 4.350 -0.001 0.000 0.284 178 T C -0.889 173.627 174.700 -0.307 0.000 0.992 178 T CA -0.429 61.609 62.100 -0.102 0.000 0.957 178 T CB 1.060 69.842 68.868 -0.144 0.000 0.942 178 T HN 0.525 nan 8.240 nan 0.000 0.439 179 L N 3.966 124.796 121.223 -0.656 0.000 2.272 179 L HA 0.584 4.924 4.340 -0.001 0.000 0.289 179 L C -0.325 176.267 176.870 -0.463 0.000 1.032 179 L CA 0.233 54.592 54.840 -0.802 0.000 0.810 179 L CB 0.979 42.184 42.059 -1.423 0.000 1.205 179 L HN 0.590 nan 8.230 nan 0.000 0.422 180 T N 6.586 120.950 114.554 -0.317 0.000 2.791 180 T HA 0.628 4.977 4.350 -0.001 0.000 0.288 180 T C -0.160 174.439 174.700 -0.169 0.000 0.999 180 T CA -0.326 61.642 62.100 -0.221 0.000 0.952 180 T CB 0.733 69.503 68.868 -0.164 0.000 0.938 180 T HN 0.442 nan 8.240 nan 0.000 0.444 181 L N 1.721 122.856 121.223 -0.146 0.000 2.211 181 L HA 0.681 5.020 4.340 -0.001 0.000 0.259 181 L C 0.735 177.576 176.870 -0.048 0.000 1.031 181 L CA -1.395 53.398 54.840 -0.078 0.000 0.877 181 L CB 1.572 43.609 42.059 -0.036 0.000 1.457 181 L HN 0.571 nan 8.230 nan 0.000 0.466 182 T N -2.943 111.610 114.554 -0.002 0.000 2.913 182 T HA 0.142 4.491 4.350 -0.001 0.000 0.287 182 T C 0.812 175.544 174.700 0.053 0.000 1.008 182 T CA -0.711 61.397 62.100 0.013 0.000 1.067 182 T CB 1.667 70.548 68.868 0.023 0.000 0.996 182 T HN 0.530 nan 8.240 nan 0.000 0.513 183 K N 1.241 121.664 120.400 0.040 0.000 2.089 183 K HA -0.225 4.095 4.320 -0.001 0.000 0.210 183 K C 1.142 177.832 176.600 0.150 0.000 1.048 183 K CA 2.234 58.569 56.287 0.080 0.000 0.926 183 K CB -0.626 31.901 32.500 0.046 0.000 0.714 183 K HN 0.715 nan 8.250 nan 0.000 0.448 184 D N 0.355 120.819 120.400 0.108 0.000 2.097 184 D HA -0.116 4.523 4.640 -0.001 0.000 0.197 184 D C 1.860 178.249 176.300 0.149 0.000 0.984 184 D CA 1.187 55.253 54.000 0.110 0.000 0.826 184 D CB -0.088 40.756 40.800 0.072 0.000 0.973 184 D HN 0.382 nan 8.370 nan 0.000 0.460 185 E N -0.708 119.584 120.200 0.154 0.000 2.118 185 E HA -0.214 4.135 4.350 -0.001 0.000 0.195 185 E C 1.734 178.516 176.600 0.304 0.000 0.992 185 E CA 0.598 57.119 56.400 0.202 0.000 0.804 185 E CB -0.136 29.639 29.700 0.125 0.000 0.741 185 E HN 0.394 nan 8.360 nan 0.000 0.458 186 Y N 1.771 122.158 120.300 0.146 0.000 2.242 186 Y HA -0.094 4.455 4.550 -0.001 0.000 0.291 186 Y C 0.839 176.911 175.900 0.287 0.000 1.137 186 Y CA 1.039 59.261 58.100 0.203 0.000 1.181 186 Y CB 0.140 38.628 38.460 0.045 0.000 0.989 186 Y HN -0.081 nan 8.280 nan 0.000 0.527 190 N N -0.706 117.843 118.700 -0.251 0.000 2.200 190 N HA 0.051 4.790 4.740 -0.001 0.000 0.233 190 N C -0.648 174.678 175.510 -0.307 0.000 1.236 190 N CA 0.615 53.532 53.050 -0.222 0.000 0.845 190 N CB 1.208 39.617 38.487 -0.130 0.000 1.257 190 N HN 0.329 nan 8.380 nan 0.000 0.472 191 S N 0.326 115.751 115.700 -0.458 0.000 2.498 191 S HA 0.530 4.999 4.470 -0.001 0.000 0.317 191 S C -1.611 172.607 174.600 -0.637 0.000 1.090 191 S CA -0.399 57.551 58.200 -0.417 0.000 1.089 191 S CB 0.048 63.109 63.200 -0.231 0.000 0.997 191 S HN 0.128 nan 8.310 nan 0.000 0.470 192 Y N 2.651 122.698 120.300 -0.422 0.000 2.341 192 Y HA 0.478 5.027 4.550 -0.001 0.000 0.338 192 Y C 0.731 176.497 175.900 -0.224 0.000 0.965 192 Y CA -0.650 57.246 58.100 -0.339 0.000 1.108 192 Y CB 2.273 40.452 38.460 -0.468 0.000 1.180 192 Y HN 0.480 nan 8.280 nan 0.000 0.458 193 T N 2.235 116.859 114.554 0.117 0.000 2.887 193 T HA 0.396 4.745 4.350 -0.001 0.000 0.288 193 T C -1.382 173.363 174.700 0.075 0.000 1.021 193 T CA -0.605 61.539 62.100 0.074 0.000 1.000 193 T CB 1.488 70.363 68.868 0.011 0.000 1.034 193 T HN 0.716 nan 8.240 nan 0.000 0.467 194 c N 3.311 121.857 118.600 -0.090 0.000 2.455 194 c HA 0.482 5.051 4.570 -0.001 0.000 0.321 194 c C -0.276 173.644 174.090 -0.282 0.000 1.102 194 c CA -0.528 55.559 56.329 -0.404 0.000 1.413 194 c CB -0.873 41.340 42.510 -0.493 0.000 1.952 194 c HN 0.914 nan 8.230 nan 0.000 0.428 195 E N 3.104 123.139 120.200 -0.276 0.000 2.197 195 E HA 0.622 4.971 4.350 -0.001 0.000 0.281 195 E C -0.397 176.094 176.600 -0.182 0.000 0.995 195 E CA -0.190 56.107 56.400 -0.171 0.000 0.808 195 E CB 1.781 31.416 29.700 -0.109 0.000 1.093 195 E HN 0.800 nan 8.360 nan 0.000 0.394 196 A N 2.776 125.520 122.820 -0.126 0.000 2.332 196 A HA 0.426 4.745 4.320 -0.001 0.000 0.300 196 A C -0.523 177.023 177.584 -0.064 0.000 1.153 196 A CA -0.663 51.306 52.037 -0.113 0.000 0.764 196 A CB 1.269 20.196 19.000 -0.122 0.000 1.174 196 A HN 0.475 nan 8.150 nan 0.000 0.467 197 T N 2.580 117.103 114.554 -0.050 0.000 2.743 197 T HA 0.535 4.884 4.350 -0.001 0.000 0.292 197 T C -0.620 174.092 174.700 0.021 0.000 0.972 197 T CA 0.215 62.305 62.100 -0.018 0.000 0.967 197 T CB 0.229 69.082 68.868 -0.025 0.000 0.926 197 T HN 0.761 nan 8.240 nan 0.000 0.459 198 H N 1.087 120.104 119.070 -0.089 0.000 2.865 198 H HA 0.422 4.977 4.556 -0.001 0.000 0.372 198 H C 0.945 176.243 175.328 -0.049 0.000 1.173 198 H CA -0.981 55.009 56.048 -0.096 0.000 1.147 198 H CB 1.679 31.368 29.762 -0.121 0.000 1.805 198 H HN 0.436 nan 8.280 nan 0.000 0.553 199 K N 0.943 120.918 120.400 -0.709 0.000 2.209 199 K HA -0.135 4.185 4.320 -0.001 0.000 0.204 199 K C 1.239 177.690 176.600 -0.249 0.000 1.048 199 K CA 1.655 57.686 56.287 -0.426 0.000 0.940 199 K CB -0.072 32.173 32.500 -0.426 0.000 0.729 199 K HN 0.569 nan 8.250 nan 0.000 0.451 200 T N -0.309 114.120 114.554 -0.209 0.000 3.098 200 T HA -0.018 4.332 4.350 -0.001 0.000 0.266 200 T C 0.048 174.791 174.700 0.072 0.000 1.145 200 T CA 0.513 62.662 62.100 0.082 0.000 1.092 200 T CB -0.071 69.011 68.868 0.356 0.000 0.908 200 T HN 0.183 nan 8.240 nan 0.000 0.526 201 S N -1.061 114.661 115.700 0.036 0.000 2.546 201 S HA 0.445 4.915 4.470 -0.001 0.000 0.274 201 S C 1.189 175.791 174.600 0.004 0.000 1.121 201 S CA -0.132 58.086 58.200 0.030 0.000 0.887 201 S CB 1.691 64.918 63.200 0.046 0.000 1.094 201 S HN 0.349 nan 8.310 nan 0.000 0.474 202 T N 0.443 114.999 114.554 0.003 0.000 2.896 202 T HA 0.145 4.494 4.350 -0.001 0.000 0.263 202 T C 0.796 175.494 174.700 -0.005 0.000 1.050 202 T CA 0.880 62.977 62.100 -0.004 0.000 1.140 202 T CB -0.477 68.390 68.868 -0.002 0.000 0.877 202 T HN 0.790 nan 8.240 nan 0.000 0.457 203 S N 2.398 118.098 115.700 0.000 0.000 2.454 203 S HA 0.635 5.105 4.470 -0.001 0.000 0.306 203 S C -2.970 171.629 174.600 -0.002 0.000 1.100 203 S CA -1.737 56.461 58.200 -0.003 0.000 1.087 203 S CB 1.371 64.570 63.200 -0.002 0.000 1.019 203 S HN 0.183 nan 8.310 nan 0.000 0.480 204 P HA 0.079 nan 4.420 nan 0.000 0.267 204 P C -0.536 176.755 177.300 -0.015 0.000 1.195 204 P CA -0.040 63.051 63.100 -0.015 0.000 0.773 204 P CB 0.305 31.988 31.700 -0.027 0.000 0.837 205 I N 1.593 122.151 120.570 -0.020 0.000 2.352 205 I HA 0.124 4.293 4.170 -0.001 0.000 0.290 205 I C 0.204 176.301 176.117 -0.035 0.000 1.036 205 I CA -0.595 60.694 61.300 -0.018 0.000 1.336 205 I CB 0.949 38.941 38.000 -0.014 0.000 1.407 205 I HN -0.019 nan 8.210 nan 0.000 0.497 206 V N 7.536 127.436 119.914 -0.024 0.000 2.357 206 V HA 0.398 4.517 4.120 -0.001 0.000 0.284 206 V C 0.015 176.101 176.094 -0.013 0.000 1.018 206 V CA -0.684 61.600 62.300 -0.028 0.000 0.841 206 V CB 1.383 33.194 31.823 -0.020 0.000 0.991 206 V HN 0.549 nan 8.190 nan 0.000 0.437 207 K N 3.487 123.877 120.400 -0.017 0.000 2.426 207 K HA 0.765 5.084 4.320 -0.001 0.000 0.254 207 K C -0.412 176.218 176.600 0.051 0.000 0.936 207 K CA -0.194 56.102 56.287 0.015 0.000 0.801 207 K CB 2.319 34.825 32.500 0.010 0.000 1.139 207 K HN 0.902 nan 8.250 nan 0.000 0.424 208 S N 1.571 117.327 115.700 0.093 0.000 2.752 208 S HA 0.847 5.317 4.470 -0.001 0.000 0.284 208 S C -0.997 173.749 174.600 0.244 0.000 1.189 208 S CA -0.819 57.456 58.200 0.124 0.000 0.835 208 S CB 1.480 64.691 63.200 0.018 0.000 1.192 208 S HN 0.503 nan 8.310 nan 0.000 0.506 209 F N -1.167 118.845 119.950 0.103 0.000 2.807 209 F HA 0.704 5.230 4.527 -0.001 0.000 0.316 209 F C -1.542 174.330 175.800 0.120 0.000 1.162 209 F CA -1.054 57.002 58.000 0.095 0.000 0.910 209 F CB 0.630 39.687 39.000 0.093 0.000 1.314 209 F HN 0.743 nan 8.300 nan 0.000 0.454 210 N N 0.411 119.296 118.700 0.308 0.000 2.457 210 N HA 0.569 5.308 4.740 -0.001 0.000 0.290 210 N C -1.021 174.710 175.510 0.368 0.000 1.232 210 N CA -1.252 51.908 53.050 0.184 0.000 0.852 210 N CB 1.920 40.460 38.487 0.088 0.000 1.313 210 N HN 0.425 nan 8.380 nan 0.000 0.522 211 R N 0.000 120.639 120.500 0.232 0.000 2.786 211 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 211 R CA 0.000 56.241 56.100 0.235 0.000 0.921 211 R CB 0.000 30.376 30.300 0.126 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535