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 1yjw_1_A DATA FIRST_RESID 1 DATA SEQUENCE GRRIQGQRRG RGTSTFRAPS HRYKADLEHR KVEDGDVIAG TVVDIEHDPA DATA SEQUENCE RSAPVAAVEF EDGDRRLILA PEGVGVGDEL QVGVSAEIAP GNTLPLAEIP DATA SEQUENCE EGVPVCNVES SPGDGGKFAR ASGVNAQLLT HDRNVAVVKL PSGEMKRLDP DATA SEQUENCE QCRATIGVVA GGGRTDKPFV KAGNKHHKMK ARGTKWPNVR GVAMNAVDHP DATA SEQUENCE FGGGGRQHPG KPKSISRNAP PGRKVGDIAS KRTGRGG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.893 174.900 -0.012 0.000 0.946 1 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 2 R N 0.117 120.611 120.500 -0.010 0.000 2.832 2 R HA 0.575 4.915 4.340 -0.000 0.000 0.271 2 R C -0.156 176.134 176.300 -0.017 0.000 0.996 2 R CA -1.024 55.071 56.100 -0.008 0.000 0.977 2 R CB 1.518 31.819 30.300 0.003 0.000 1.168 2 R HN 0.421 nan 8.270 nan 0.000 0.482 3 R N 2.329 122.818 120.500 -0.019 0.000 2.585 3 R HA 0.070 4.410 4.340 -0.000 0.000 0.275 3 R C 0.752 177.039 176.300 -0.022 0.000 1.018 3 R CA 0.042 56.124 56.100 -0.031 0.000 1.072 3 R CB -0.336 29.943 30.300 -0.035 0.000 0.953 3 R HN 0.617 nan 8.270 nan 0.000 0.419 4 I N -1.105 119.444 120.570 -0.035 0.000 3.378 4 I HA -0.036 4.134 4.170 -0.000 0.000 0.284 4 I C 1.684 177.803 176.117 0.004 0.000 1.157 4 I CA -0.523 60.776 61.300 -0.001 0.000 1.193 4 I CB 0.430 38.412 38.000 -0.030 0.000 1.461 4 I HN 0.560 nan 8.210 nan 0.000 0.674 5 Q N 1.646 121.472 119.800 0.043 0.000 2.096 5 Q HA -0.121 4.219 4.340 -0.000 0.000 0.204 5 Q C 1.977 177.949 176.000 -0.048 0.000 0.982 5 Q CA 2.186 58.012 55.803 0.039 0.000 0.850 5 Q CB -0.545 28.247 28.738 0.090 0.000 0.901 5 Q HN 1.034 nan 8.270 nan 0.000 0.422 6 G N 0.052 108.828 108.800 -0.040 0.000 2.499 6 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.221 6 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.221 6 G C 1.119 175.933 174.900 -0.142 0.000 1.109 6 G CA 0.788 45.837 45.100 -0.085 0.000 0.749 6 G HN 0.434 nan 8.290 nan 0.000 0.568 7 Q N -0.842 118.880 119.800 -0.130 0.000 2.250 7 Q HA 0.080 4.420 4.340 -0.000 0.000 0.200 7 Q C 2.785 178.669 176.000 -0.193 0.000 0.941 7 Q CA 0.260 55.982 55.803 -0.134 0.000 0.872 7 Q CB 0.092 28.776 28.738 -0.089 0.000 0.965 7 Q HN 0.200 nan 8.270 nan 0.000 0.480 8 R N 0.596 120.954 120.500 -0.237 0.000 2.115 8 R HA -0.006 4.334 4.340 -0.000 0.000 0.230 8 R C 1.982 177.852 176.300 -0.718 0.000 1.111 8 R CA 0.994 56.909 56.100 -0.308 0.000 0.976 8 R CB -0.203 30.019 30.300 -0.131 0.000 0.870 8 R HN 0.127 nan 8.270 nan 0.000 0.445 9 R N -0.628 119.285 120.500 -0.979 0.000 2.097 9 R HA -0.142 4.198 4.340 -0.000 0.000 0.236 9 R C 2.227 178.241 176.300 -0.478 0.000 1.135 9 R CA 1.832 57.292 56.100 -1.067 0.000 0.934 9 R CB -0.922 29.056 30.300 -0.535 0.000 0.846 9 R HN 0.431 nan 8.270 nan 0.000 0.431 10 G N 0.860 109.491 108.800 -0.283 0.000 2.505 10 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.220 10 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.220 10 G C 1.281 176.111 174.900 -0.117 0.000 1.145 10 G CA 0.861 45.870 45.100 -0.153 0.000 0.761 10 G HN 0.353 nan 8.290 nan 0.000 0.571 11 R N 0.285 120.704 120.500 -0.134 0.000 2.316 11 R HA 0.002 4.342 4.340 -0.000 0.000 0.232 11 R C 1.857 178.142 176.300 -0.025 0.000 1.137 11 R CA 0.467 56.527 56.100 -0.068 0.000 1.012 11 R CB -0.463 29.804 30.300 -0.054 0.000 0.859 11 R HN 0.453 nan 8.270 nan 0.000 0.474 12 G N 1.893 110.679 108.800 -0.025 0.000 2.323 12 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.292 12 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.292 12 G C 0.345 175.302 174.900 0.095 0.000 1.040 12 G CA 0.612 45.738 45.100 0.044 0.000 0.942 12 G HN 0.495 nan 8.290 nan 0.000 0.506 13 T N -3.138 111.521 114.554 0.176 0.000 2.729 13 T HA 0.625 4.975 4.350 -0.000 0.000 0.298 13 T C 1.683 176.471 174.700 0.146 0.000 1.013 13 T CA 0.723 62.920 62.100 0.162 0.000 0.957 13 T CB 1.359 70.347 68.868 0.200 0.000 1.130 13 T HN 0.672 nan 8.240 nan 0.000 0.526 14 S N 0.274 116.013 115.700 0.065 0.000 2.378 14 S HA -0.180 4.290 4.470 -0.000 0.000 0.221 14 S C 2.178 176.763 174.600 -0.025 0.000 1.037 14 S CA 2.295 60.501 58.200 0.010 0.000 1.069 14 S CB -1.582 61.606 63.200 -0.019 0.000 1.006 14 S HN 0.860 nan 8.310 nan 0.000 0.423 15 T N 1.167 115.654 114.554 -0.112 0.000 2.718 15 T HA -0.203 4.147 4.350 -0.000 0.000 0.266 15 T C 1.248 175.709 174.700 -0.398 0.000 1.033 15 T CA 2.149 64.055 62.100 -0.322 0.000 1.151 15 T CB -0.632 67.885 68.868 -0.585 0.000 0.853 15 T HN 0.535 nan 8.240 nan 0.000 0.466 16 F N 0.374 120.332 119.950 0.013 0.000 2.776 16 F HA 0.291 4.818 4.527 -0.000 0.000 0.300 16 F C 1.521 177.329 175.800 0.013 0.000 1.116 16 F CA -0.300 57.710 58.000 0.017 0.000 1.375 16 F CB -0.015 38.993 39.000 0.013 0.000 1.109 16 F HN -0.167 nan 8.300 nan 0.000 0.585 17 R N 0.616 121.195 120.500 0.132 0.000 2.577 17 R HA 0.614 4.954 4.340 -0.000 0.000 0.269 17 R C -0.025 176.294 176.300 0.033 0.000 1.084 17 R CA -0.468 55.677 56.100 0.075 0.000 1.163 17 R CB 0.678 31.002 30.300 0.040 0.000 1.100 17 R HN 0.054 nan 8.270 nan 0.000 0.547 18 A N 2.676 125.500 122.820 0.006 0.000 2.331 18 A HA 0.301 4.621 4.320 -0.000 0.000 0.283 18 A C -1.946 175.530 177.584 -0.181 0.000 1.142 18 A CA -1.585 50.422 52.037 -0.051 0.000 0.812 18 A CB 0.270 19.268 19.000 -0.004 0.000 1.074 18 A HN 0.526 nan 8.150 nan 0.000 0.497 19 P HA 0.019 nan 4.420 nan 0.000 0.237 19 P C 0.627 177.629 177.300 -0.498 0.000 1.701 19 P CA 0.234 63.236 63.100 -0.164 0.000 0.955 19 P CB -0.310 31.313 31.700 -0.128 0.000 1.937 20 S N 1.309 116.728 115.700 -0.469 0.000 2.389 20 S HA -0.221 4.249 4.470 -0.000 0.000 0.231 20 S C 1.765 176.221 174.600 -0.239 0.000 1.052 20 S CA 1.765 59.660 58.200 -0.509 0.000 1.053 20 S CB -1.237 61.858 63.200 -0.176 0.000 0.886 20 S HN 0.645 nan 8.310 nan 0.000 0.456 21 H N 0.672 119.627 119.070 -0.192 0.000 2.566 21 H HA 0.122 4.678 4.556 -0.000 0.000 0.285 21 H C 1.476 176.772 175.328 -0.053 0.000 1.041 21 H CA 0.931 56.926 56.048 -0.089 0.000 1.207 21 H CB -0.330 29.393 29.762 -0.064 0.000 1.353 21 H HN 0.344 nan 8.280 nan 0.000 0.604 22 R N -0.504 119.696 120.500 -0.500 0.000 2.476 22 R HA 0.201 4.541 4.340 -0.000 0.000 0.276 22 R C -0.390 175.942 176.300 0.054 0.000 0.941 22 R CA -0.222 55.694 56.100 -0.306 0.000 1.088 22 R CB 0.622 30.688 30.300 -0.390 0.000 1.216 22 R HN 0.266 nan 8.270 nan 0.000 0.533 23 Y N 0.589 120.829 120.300 -0.099 0.000 2.299 23 Y HA 0.108 4.658 4.550 -0.000 0.000 0.326 23 Y C 1.303 177.173 175.900 -0.049 0.000 1.164 23 Y CA -0.687 57.374 58.100 -0.065 0.000 1.234 23 Y CB 1.488 39.921 38.460 -0.045 0.000 1.219 23 Y HN -0.133 nan 8.280 nan 0.000 0.497 24 K N 2.291 122.742 120.400 0.085 0.000 1.992 24 K HA 0.186 4.506 4.320 -0.000 0.000 0.210 24 K C -0.115 176.500 176.600 0.025 0.000 1.036 24 K CA 0.800 57.104 56.287 0.028 0.000 0.946 24 K CB 0.043 32.532 32.500 -0.018 0.000 0.742 24 K HN 0.600 nan 8.250 nan 0.000 0.442 25 A N 1.466 124.283 122.820 -0.006 0.000 2.427 25 A HA 0.150 4.470 4.320 -0.000 0.000 0.298 25 A C -1.562 176.010 177.584 -0.020 0.000 1.036 25 A CA -0.737 51.298 52.037 -0.002 0.000 0.701 25 A CB 1.345 20.343 19.000 -0.003 0.000 1.250 25 A HN 0.252 nan 8.150 nan 0.000 0.412 26 D N 3.349 123.746 120.400 -0.005 0.000 2.385 26 D HA 0.083 4.723 4.640 -0.000 0.000 0.260 26 D C -0.077 176.200 176.300 -0.040 0.000 1.326 26 D CA 0.251 54.240 54.000 -0.018 0.000 1.023 26 D CB -0.149 40.648 40.800 -0.006 0.000 1.083 26 D HN 0.476 nan 8.370 nan 0.000 0.517 27 L N 3.648 124.834 121.223 -0.061 0.000 2.597 27 L HA 0.093 4.433 4.340 -0.000 0.000 0.271 27 L C 0.836 177.641 176.870 -0.108 0.000 1.157 27 L CA 0.635 55.431 54.840 -0.073 0.000 0.928 27 L CB 0.006 42.014 42.059 -0.086 0.000 1.216 27 L HN 0.257 nan 8.230 nan 0.000 0.481 28 E N 1.664 121.806 120.200 -0.096 0.000 2.331 28 E HA 0.330 4.680 4.350 -0.000 0.000 0.275 28 E C -0.969 175.588 176.600 -0.072 0.000 0.895 28 E CA -1.003 55.319 56.400 -0.130 0.000 0.753 28 E CB 1.850 31.504 29.700 -0.076 0.000 1.216 28 E HN 0.423 nan 8.360 nan 0.000 0.434 29 H N 1.659 120.716 119.070 -0.023 0.000 2.929 29 H HA 0.081 4.637 4.556 -0.000 0.000 0.358 29 H C 0.534 175.832 175.328 -0.051 0.000 1.111 29 H CA 0.648 56.683 56.048 -0.022 0.000 1.409 29 H CB 0.517 30.267 29.762 -0.019 0.000 1.373 29 H HN 0.263 nan 8.280 nan 0.000 0.610 30 R N 1.394 121.932 120.500 0.063 0.000 2.738 30 R HA 0.217 4.557 4.340 -0.000 0.000 0.275 30 R C 0.078 176.339 176.300 -0.066 0.000 1.121 30 R CA -0.318 55.728 56.100 -0.090 0.000 1.207 30 R CB 0.634 30.759 30.300 -0.291 0.000 1.141 30 R HN 0.537 nan 8.270 nan 0.000 0.571 31 K N 0.161 120.499 120.400 -0.102 0.000 2.259 31 K HA 0.484 4.804 4.320 -0.000 0.000 0.249 31 K C -1.388 175.160 176.600 -0.086 0.000 0.942 31 K CA -0.683 55.562 56.287 -0.071 0.000 0.816 31 K CB 2.362 34.830 32.500 -0.054 0.000 1.155 31 K HN 0.147 nan 8.250 nan 0.000 0.428 32 V N 2.824 122.702 119.914 -0.060 0.000 2.567 32 V HA 0.046 4.166 4.120 -0.000 0.000 0.298 32 V C 0.170 176.244 176.094 -0.033 0.000 1.047 32 V CA -0.809 61.461 62.300 -0.051 0.000 0.880 32 V CB 1.431 33.227 31.823 -0.045 0.000 1.009 32 V HN 0.786 nan 8.190 nan 0.000 0.429 33 E N 1.969 122.153 120.200 -0.028 0.000 2.136 33 E HA -0.149 4.201 4.350 -0.000 0.000 0.202 33 E C 0.759 177.350 176.600 -0.016 0.000 1.019 33 E CA 2.149 58.537 56.400 -0.020 0.000 0.819 33 E CB 0.102 29.792 29.700 -0.016 0.000 0.739 33 E HN 0.817 nan 8.360 nan 0.000 0.458 34 D N -5.206 115.185 120.400 -0.015 0.000 3.496 34 D HA 0.111 4.751 4.640 -0.000 0.000 0.355 34 D C 0.772 177.068 176.300 -0.007 0.000 1.530 34 D CA 0.485 54.479 54.000 -0.011 0.000 0.827 34 D CB -0.235 40.560 40.800 -0.007 0.000 1.410 34 D HN 0.229 nan 8.370 nan 0.000 0.506 35 G N 1.101 109.899 108.800 -0.003 0.000 3.548 35 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.224 35 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.224 35 G C 0.644 175.546 174.900 0.003 0.000 1.351 35 G CA 1.958 47.059 45.100 0.001 0.000 0.905 35 G HN 1.611 nan 8.290 nan 0.000 0.561 36 D N -2.544 117.858 120.400 0.003 0.000 2.458 36 D HA -0.228 4.412 4.640 -0.000 0.000 0.173 36 D C 1.886 178.199 176.300 0.022 0.000 0.913 36 D CA 2.565 56.571 54.000 0.009 0.000 0.996 36 D CB -1.807 38.998 40.800 0.008 0.000 1.052 36 D HN 1.895 nan 8.370 nan 0.000 0.478 37 V N -1.137 118.789 119.914 0.020 0.000 3.025 37 V HA -0.105 4.015 4.120 -0.000 0.000 0.269 37 V C 1.507 177.631 176.094 0.049 0.000 1.159 37 V CA 1.077 63.394 62.300 0.028 0.000 1.171 37 V CB -0.954 30.882 31.823 0.022 0.000 0.762 37 V HN 0.408 nan 8.190 nan 0.000 0.530 38 I N 1.726 122.332 120.570 0.059 0.000 2.575 38 I HA 0.648 4.818 4.170 -0.000 0.000 0.285 38 I C 0.407 176.634 176.117 0.183 0.000 1.085 38 I CA 0.741 62.112 61.300 0.117 0.000 1.403 38 I CB 0.611 38.652 38.000 0.068 0.000 1.409 38 I HN 0.551 nan 8.210 nan 0.000 0.557 39 A N 4.384 127.367 122.820 0.272 0.000 2.590 39 A HA 0.736 5.056 4.320 -0.000 0.000 0.296 39 A C -0.611 176.993 177.584 0.033 0.000 1.050 39 A CA -0.103 52.033 52.037 0.165 0.000 0.697 39 A CB 1.197 20.234 19.000 0.061 0.000 1.277 39 A HN 0.852 nan 8.150 nan 0.000 0.411 40 G N -0.420 108.181 108.800 -0.332 0.000 2.766 40 G HA2 0.724 4.684 3.960 -0.000 0.000 0.288 40 G HA3 0.724 4.684 3.960 -0.000 0.000 0.288 40 G C -0.942 173.742 174.900 -0.360 0.000 1.408 40 G CA -0.334 44.443 45.100 -0.538 0.000 0.852 40 G HN 0.903 nan 8.290 nan 0.000 0.487 41 T N 0.333 114.718 114.554 -0.280 0.000 2.823 41 T HA 0.452 4.802 4.350 -0.000 0.000 0.279 41 T C 0.080 174.680 174.700 -0.166 0.000 0.998 41 T CA -0.302 61.693 62.100 -0.174 0.000 0.994 41 T CB 1.809 70.614 68.868 -0.105 0.000 0.960 41 T HN 0.365 nan 8.240 nan 0.000 0.448 42 V N 4.309 124.149 119.914 -0.124 0.000 2.485 42 V HA 0.024 4.144 4.120 -0.000 0.000 0.287 42 V C 1.194 177.248 176.094 -0.067 0.000 1.022 42 V CA 0.352 62.596 62.300 -0.093 0.000 1.067 42 V CB 0.772 32.556 31.823 -0.064 0.000 0.967 42 V HN 0.857 nan 8.190 nan 0.000 0.479 43 V N 3.133 123.013 119.914 -0.058 0.000 2.949 43 V HA 0.199 4.319 4.120 -0.000 0.000 0.245 43 V C 0.537 176.616 176.094 -0.024 0.000 1.086 43 V CA 1.064 63.341 62.300 -0.038 0.000 1.097 43 V CB 0.140 31.944 31.823 -0.032 0.000 0.762 43 V HN 0.981 nan 8.190 nan 0.000 0.470 44 D N -1.591 118.796 120.400 -0.021 0.000 2.692 44 D HA 0.346 4.986 4.640 -0.000 0.000 0.290 44 D C -1.965 174.329 176.300 -0.010 0.000 1.281 44 D CA -0.353 53.639 54.000 -0.012 0.000 0.804 44 D CB 2.359 43.155 40.800 -0.006 0.000 1.331 44 D HN -0.155 nan 8.370 nan 0.000 0.432 45 I N 2.172 122.740 120.570 -0.004 0.000 2.439 45 I HA 0.310 4.480 4.170 -0.000 0.000 0.283 45 I C 0.162 176.285 176.117 0.011 0.000 1.023 45 I CA -0.363 60.937 61.300 0.000 0.000 1.100 45 I CB 1.269 39.269 38.000 -0.000 0.000 1.238 45 I HN 0.320 nan 8.210 nan 0.000 0.445 46 E N 3.183 123.391 120.200 0.013 0.000 2.281 46 E HA 0.385 4.735 4.350 -0.000 0.000 0.257 46 E C -0.982 175.649 176.600 0.052 0.000 0.971 46 E CA -0.900 55.519 56.400 0.031 0.000 0.839 46 E CB 1.949 31.659 29.700 0.018 0.000 1.238 46 E HN 0.466 nan 8.360 nan 0.000 0.412 47 H N 0.629 119.682 119.070 -0.027 0.000 2.517 47 H HA 0.157 4.713 4.556 -0.000 0.000 0.317 47 H C -1.259 174.043 175.328 -0.045 0.000 1.080 47 H CA -0.577 55.450 56.048 -0.035 0.000 1.301 47 H CB 0.799 30.542 29.762 -0.032 0.000 1.425 47 H HN 0.230 nan 8.280 nan 0.000 0.471 48 D N 6.005 126.077 120.400 -0.548 0.000 2.396 48 D HA 0.182 4.822 4.640 -0.000 0.000 0.225 48 D C -1.832 174.055 176.300 -0.689 0.000 1.121 48 D CA -2.622 51.097 54.000 -0.468 0.000 0.853 48 D CB 1.604 42.224 40.800 -0.299 0.000 1.043 48 D HN 0.398 nan 8.370 nan 0.000 0.500 49 P HA -0.120 nan 4.420 nan 0.000 0.216 49 P C 0.921 177.989 177.300 -0.388 0.000 1.150 49 P CA 1.234 64.148 63.100 -0.310 0.000 0.837 49 P CB 0.236 31.904 31.700 -0.054 0.000 0.786 50 A N -0.274 122.115 122.820 -0.718 0.000 2.015 50 A HA -0.110 4.210 4.320 -0.000 0.000 0.219 50 A C 1.890 179.236 177.584 -0.397 0.000 1.163 50 A CA 1.222 52.719 52.037 -0.900 0.000 0.646 50 A CB -0.614 17.667 19.000 -1.198 0.000 0.806 50 A HN 0.171 nan 8.150 nan 0.000 0.448 51 R N -1.341 118.971 120.500 -0.314 0.000 2.535 51 R HA 0.276 4.616 4.340 -0.000 0.000 0.323 51 R C 0.116 176.339 176.300 -0.127 0.000 0.979 51 R CA 0.456 56.446 56.100 -0.183 0.000 1.120 51 R CB 0.289 30.492 30.300 -0.161 0.000 1.306 51 R HN 0.227 nan 8.270 nan 0.000 0.540 52 S N 0.641 116.253 115.700 -0.146 0.000 3.486 52 S HA -0.220 4.250 4.470 -0.000 0.000 0.371 52 S C -0.162 174.440 174.600 0.004 0.000 1.001 52 S CA 0.835 59.033 58.200 -0.004 0.000 1.164 52 S CB -1.024 62.207 63.200 0.051 0.000 0.911 52 S HN 0.659 nan 8.310 nan 0.000 0.472 53 A N 0.637 123.409 122.820 -0.081 0.000 2.587 53 A HA 0.865 5.185 4.320 -0.000 0.000 0.293 53 A C -2.941 174.609 177.584 -0.056 0.000 1.087 53 A CA -1.660 50.356 52.037 -0.034 0.000 0.692 53 A CB 1.468 20.439 19.000 -0.048 0.000 1.291 53 A HN 0.136 nan 8.150 nan 0.000 0.407 54 P HA 0.441 nan 4.420 nan 0.000 0.277 54 P C -0.718 176.562 177.300 -0.033 0.000 1.240 54 P CA -0.101 62.996 63.100 -0.004 0.000 0.798 54 P CB 1.657 33.368 31.700 0.018 0.000 0.979 55 V N 1.284 121.178 119.914 -0.033 0.000 2.962 55 V HA 0.734 4.854 4.120 -0.000 0.000 0.313 55 V C -1.065 175.020 176.094 -0.015 0.000 1.099 55 V CA -0.994 61.286 62.300 -0.033 0.000 0.971 55 V CB 2.090 33.880 31.823 -0.055 0.000 1.028 55 V HN 0.784 nan 8.190 nan 0.000 0.430 56 A N 4.279 127.094 122.820 -0.008 0.000 2.317 56 A HA 0.939 5.259 4.320 -0.000 0.000 0.327 56 A C 0.030 177.613 177.584 -0.001 0.000 1.178 56 A CA -0.037 51.996 52.037 -0.006 0.000 0.817 56 A CB 1.307 20.302 19.000 -0.009 0.000 1.189 56 A HN 1.808 nan 8.150 nan 0.000 0.489 57 A N 1.665 124.482 122.820 -0.006 0.000 2.327 57 A HA 0.651 4.971 4.320 -0.000 0.000 0.283 57 A C -0.354 177.214 177.584 -0.025 0.000 1.127 57 A CA -0.265 51.771 52.037 -0.001 0.000 0.810 57 A CB 0.407 19.407 19.000 -0.001 0.000 1.066 57 A HN 1.248 nan 8.150 nan 0.000 0.492 58 V N 2.151 122.052 119.914 -0.022 0.000 2.888 58 V HA 0.377 4.497 4.120 -0.000 0.000 0.309 58 V C -0.540 175.492 176.094 -0.104 0.000 1.114 58 V CA -0.669 61.555 62.300 -0.126 0.000 0.940 58 V CB 2.107 33.784 31.823 -0.244 0.000 1.021 58 V HN 0.989 nan 8.190 nan 0.000 0.426 59 E N 2.938 123.029 120.200 -0.183 0.000 2.155 59 E HA 0.531 4.881 4.350 -0.000 0.000 0.264 59 E C -1.471 175.023 176.600 -0.178 0.000 0.886 59 E CA -0.374 55.982 56.400 -0.073 0.000 0.752 59 E CB 1.919 31.598 29.700 -0.035 0.000 1.133 59 E HN 0.469 nan 8.360 nan 0.000 0.414 60 F N 1.096 121.049 119.950 0.005 0.000 2.380 60 F HA 0.147 4.674 4.527 -0.000 0.000 0.321 60 F C 1.874 177.676 175.800 0.003 0.000 1.103 60 F CA -0.309 57.694 58.000 0.004 0.000 1.067 60 F CB 0.721 39.724 39.000 0.006 0.000 1.265 60 F HN 0.524 nan 8.300 nan 0.000 0.517 61 E N 0.292 120.613 120.200 0.200 0.000 2.114 61 E HA -0.237 4.113 4.350 -0.000 0.000 0.199 61 E C 0.810 177.469 176.600 0.097 0.000 1.008 61 E CA 1.631 58.097 56.400 0.110 0.000 0.810 61 E CB -0.228 29.529 29.700 0.095 0.000 0.739 61 E HN 0.562 nan 8.360 nan 0.000 0.456 62 D N -0.415 120.055 120.400 0.117 0.000 2.663 62 D HA 0.033 4.673 4.640 -0.000 0.000 0.243 62 D C 0.820 177.165 176.300 0.076 0.000 1.218 62 D CA 0.526 54.569 54.000 0.072 0.000 0.846 62 D CB -0.224 40.602 40.800 0.043 0.000 1.014 62 D HN 0.222 nan 8.370 nan 0.000 0.476 63 G N 0.931 109.785 108.800 0.090 0.000 2.296 63 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.282 63 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.282 63 G C -0.211 174.746 174.900 0.095 0.000 1.014 63 G CA 0.271 45.418 45.100 0.079 0.000 0.812 63 G HN 0.527 nan 8.290 nan 0.000 0.508 64 D N -0.275 120.214 120.400 0.149 0.000 2.313 64 D HA 0.444 5.084 4.640 -0.000 0.000 0.239 64 D C 0.599 177.038 176.300 0.233 0.000 1.142 64 D CA -0.519 53.567 54.000 0.144 0.000 0.847 64 D CB 0.695 41.535 40.800 0.066 0.000 1.082 64 D HN 0.219 nan 8.370 nan 0.000 0.480 65 R N 3.336 123.922 120.500 0.142 0.000 2.229 65 R HA 0.429 4.769 4.340 -0.000 0.000 0.332 65 R C -0.835 175.538 176.300 0.121 0.000 0.989 65 R CA -0.275 55.902 56.100 0.128 0.000 0.842 65 R CB 0.363 30.705 30.300 0.070 0.000 1.119 65 R HN 0.374 nan 8.270 nan 0.000 0.456 66 R N 3.291 123.887 120.500 0.161 0.000 2.707 66 R HA 0.434 4.774 4.340 -0.000 0.000 0.272 66 R C -0.919 175.448 176.300 0.111 0.000 1.011 66 R CA -0.890 55.285 56.100 0.126 0.000 0.893 66 R CB 1.662 32.042 30.300 0.134 0.000 1.233 66 R HN 0.372 nan 8.270 nan 0.000 0.464 67 L N 2.359 123.621 121.223 0.066 0.000 2.395 67 L HA 0.526 4.866 4.340 -0.000 0.000 0.269 67 L C -0.149 176.752 176.870 0.050 0.000 1.133 67 L CA -0.417 54.448 54.840 0.041 0.000 0.812 67 L CB 0.949 43.014 42.059 0.010 0.000 1.125 67 L HN 0.493 nan 8.230 nan 0.000 0.452 68 I N 2.908 123.503 120.570 0.042 0.000 2.647 68 I HA 0.207 4.377 4.170 -0.000 0.000 0.295 68 I C -0.580 175.547 176.117 0.016 0.000 1.078 68 I CA -0.939 60.391 61.300 0.050 0.000 1.048 68 I CB 2.012 40.069 38.000 0.096 0.000 1.239 68 I HN 0.365 nan 8.210 nan 0.000 0.421 69 L N 7.281 128.504 121.223 0.001 0.000 2.742 69 L HA 0.203 4.543 4.340 -0.000 0.000 0.275 69 L C 0.126 177.002 176.870 0.009 0.000 1.141 69 L CA 0.428 55.258 54.840 -0.017 0.000 0.987 69 L CB -0.282 41.752 42.059 -0.041 0.000 1.319 69 L HN 0.687 nan 8.230 nan 0.000 0.478 70 A N 8.382 131.202 122.820 0.000 0.000 2.362 70 A HA 0.616 4.936 4.320 -0.000 0.000 0.276 70 A C -2.205 175.385 177.584 0.009 0.000 1.153 70 A CA -1.070 50.972 52.037 0.007 0.000 0.813 70 A CB -0.014 18.986 19.000 -0.001 0.000 1.081 70 A HN 0.639 nan 8.150 nan 0.000 0.507 71 P HA 0.246 nan 4.420 nan 0.000 0.302 71 P C -0.181 177.125 177.300 0.010 0.000 1.307 71 P CA -0.622 62.489 63.100 0.017 0.000 0.754 71 P CB 0.515 32.230 31.700 0.025 0.000 1.298 72 E N -0.576 119.629 120.200 0.009 0.000 2.343 72 E HA 0.372 4.722 4.350 -0.000 0.000 0.269 72 E C 0.620 177.222 176.600 0.003 0.000 1.047 72 E CA 0.055 56.458 56.400 0.005 0.000 0.874 72 E CB -0.234 29.468 29.700 0.004 0.000 1.033 72 E HN 0.675 nan 8.360 nan 0.000 0.409 73 G N 2.224 111.024 108.800 0.000 0.000 2.176 73 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.253 73 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.253 73 G C 0.059 174.957 174.900 -0.003 0.000 0.979 73 G CA 0.166 45.265 45.100 -0.002 0.000 0.641 73 G HN 0.479 nan 8.290 nan 0.000 0.530 74 V N 1.642 121.554 119.914 -0.003 0.000 2.405 74 V HA 0.605 4.725 4.120 -0.000 0.000 0.264 74 V C 1.153 177.241 176.094 -0.011 0.000 1.048 74 V CA 0.539 62.834 62.300 -0.007 0.000 0.966 74 V CB 0.887 32.706 31.823 -0.005 0.000 1.015 74 V HN 0.725 nan 8.190 nan 0.000 0.477 75 G N 3.637 112.428 108.800 -0.014 0.000 2.597 75 G HA2 0.599 4.559 3.960 -0.000 0.000 0.317 75 G HA3 0.599 4.559 3.960 -0.000 0.000 0.317 75 G C -0.564 174.323 174.900 -0.021 0.000 1.230 75 G CA -0.748 44.343 45.100 -0.015 0.000 0.996 75 G HN 0.484 nan 8.290 nan 0.000 0.490 76 V N 0.427 120.329 119.914 -0.020 0.000 2.872 76 V HA 0.423 4.543 4.120 -0.000 0.000 0.307 76 V C 1.741 177.818 176.094 -0.027 0.000 1.072 76 V CA 1.907 64.192 62.300 -0.025 0.000 1.148 76 V CB 0.656 32.467 31.823 -0.021 0.000 0.954 76 V HN 1.899 nan 8.190 nan 0.000 0.490 77 G N 3.393 112.172 108.800 -0.034 0.000 2.454 77 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.225 77 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.225 77 G C -0.019 174.857 174.900 -0.040 0.000 1.138 77 G CA 0.130 45.209 45.100 -0.034 0.000 0.667 77 G HN 0.749 nan 8.290 nan 0.000 0.512 78 D N 1.463 121.841 120.400 -0.038 0.000 2.515 78 D HA 0.399 5.039 4.640 -0.000 0.000 0.230 78 D C 0.524 176.790 176.300 -0.056 0.000 1.181 78 D CA 0.980 54.957 54.000 -0.039 0.000 0.875 78 D CB 0.513 41.293 40.800 -0.033 0.000 1.213 78 D HN 0.574 nan 8.370 nan 0.000 0.478 79 E N 1.649 121.819 120.200 -0.050 0.000 2.155 79 E HA 0.329 4.679 4.350 -0.000 0.000 0.264 79 E C -0.967 175.600 176.600 -0.056 0.000 0.886 79 E CA -0.601 55.760 56.400 -0.066 0.000 0.752 79 E CB 0.560 30.231 29.700 -0.049 0.000 1.133 79 E HN 0.335 nan 8.360 nan 0.000 0.414 80 L N 2.814 123.988 121.223 -0.082 0.000 2.387 80 L HA 0.482 4.822 4.340 -0.000 0.000 0.266 80 L C 0.104 176.969 176.870 -0.009 0.000 1.059 80 L CA -0.833 53.983 54.840 -0.041 0.000 0.801 80 L CB 1.423 43.456 42.059 -0.042 0.000 1.223 80 L HN 0.538 nan 8.230 nan 0.000 0.456 81 Q N 0.725 120.549 119.800 0.040 0.000 2.345 81 Q HA 0.578 4.918 4.340 -0.000 0.000 0.275 81 Q C -1.619 174.437 176.000 0.093 0.000 1.063 81 Q CA -0.750 55.099 55.803 0.076 0.000 0.819 81 Q CB 3.313 32.077 28.738 0.043 0.000 1.356 81 Q HN 0.321 nan 8.270 nan 0.000 0.418 82 V N 0.846 120.831 119.914 0.118 0.000 2.398 82 V HA 0.889 5.009 4.120 -0.000 0.000 0.282 82 V C -0.019 176.087 176.094 0.019 0.000 1.014 82 V CA -0.417 61.921 62.300 0.063 0.000 0.838 82 V CB 1.133 33.008 31.823 0.088 0.000 1.018 82 V HN 0.941 nan 8.190 nan 0.000 0.432 83 G N 2.131 110.928 108.800 -0.004 0.000 2.328 83 G HA2 0.376 4.336 3.960 -0.000 0.000 0.295 83 G HA3 0.376 4.336 3.960 -0.000 0.000 0.295 83 G C 0.030 174.924 174.900 -0.010 0.000 1.413 83 G CA 0.041 45.135 45.100 -0.010 0.000 0.817 83 G HN 0.296 nan 8.290 nan 0.000 0.546 84 V N 0.347 120.255 119.914 -0.009 0.000 2.469 84 V HA -0.122 3.998 4.120 -0.000 0.000 0.251 84 V C 2.501 178.598 176.094 0.004 0.000 1.064 84 V CA 2.642 64.941 62.300 -0.003 0.000 1.066 84 V CB -0.449 31.374 31.823 -0.001 0.000 0.667 84 V HN 0.670 nan 8.190 nan 0.000 0.461 85 S N -0.336 115.367 115.700 0.006 0.000 2.556 85 S HA 0.449 4.919 4.470 -0.000 0.000 0.216 85 S C 1.049 175.655 174.600 0.010 0.000 0.970 85 S CA 0.251 58.456 58.200 0.008 0.000 0.912 85 S CB -0.065 63.140 63.200 0.008 0.000 0.790 85 S HN 0.585 nan 8.310 nan 0.000 0.504 86 A N 2.161 124.987 122.820 0.010 0.000 2.587 86 A HA 0.068 4.388 4.320 -0.000 0.000 0.233 86 A C 0.523 178.114 177.584 0.011 0.000 1.049 86 A CA 0.092 52.137 52.037 0.014 0.000 0.754 86 A CB -0.009 18.999 19.000 0.013 0.000 0.977 86 A HN 0.455 nan 8.150 nan 0.000 0.509 87 E N 0.474 120.681 120.200 0.011 0.000 2.422 87 E HA 0.111 4.461 4.350 -0.000 0.000 0.260 87 E C -0.315 176.291 176.600 0.009 0.000 1.108 87 E CA 0.002 56.407 56.400 0.008 0.000 0.943 87 E CB 0.254 29.958 29.700 0.006 0.000 0.961 87 E HN 0.550 nan 8.360 nan 0.000 0.443 88 I N 3.059 123.634 120.570 0.008 0.000 2.320 88 I HA 0.185 4.355 4.170 -0.000 0.000 0.283 88 I C 0.044 176.166 176.117 0.008 0.000 1.086 88 I CA -0.129 61.177 61.300 0.009 0.000 1.539 88 I CB -0.286 37.718 38.000 0.007 0.000 1.504 88 I HN 0.292 nan 8.210 nan 0.000 0.661 89 A N 4.133 126.959 122.820 0.009 0.000 2.387 89 A HA 0.856 5.176 4.320 -0.000 0.000 0.303 89 A C -2.716 174.875 177.584 0.011 0.000 1.145 89 A CA -1.778 50.264 52.037 0.008 0.000 0.801 89 A CB 0.948 19.951 19.000 0.004 0.000 1.342 89 A HN 0.094 nan 8.150 nan 0.000 0.440 90 P HA 0.370 nan 4.420 nan 0.000 0.268 90 P C 0.922 178.231 177.300 0.015 0.000 1.204 90 P CA 1.846 64.954 63.100 0.014 0.000 0.768 90 P CB 0.902 32.608 31.700 0.010 0.000 0.842 91 G N 2.113 110.927 108.800 0.023 0.000 2.308 91 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.221 91 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.221 91 G C 0.359 175.281 174.900 0.037 0.000 1.032 91 G CA -0.373 44.743 45.100 0.027 0.000 0.623 91 G HN 0.536 nan 8.290 nan 0.000 0.506 92 N N 1.305 120.022 118.700 0.028 0.000 2.525 92 N HA 0.556 5.296 4.740 -0.000 0.000 0.271 92 N C -0.201 175.322 175.510 0.022 0.000 1.194 92 N CA 0.814 53.881 53.050 0.029 0.000 0.964 92 N CB 1.009 39.508 38.487 0.019 0.000 1.126 92 N HN 0.231 nan 8.380 nan 0.000 0.452 93 T N 2.247 116.803 114.554 0.004 0.000 2.807 93 T HA 0.718 5.068 4.350 -0.000 0.000 0.279 93 T C -0.519 174.127 174.700 -0.091 0.000 0.993 93 T CA -0.662 61.395 62.100 -0.072 0.000 0.970 93 T CB 0.201 68.970 68.868 -0.164 0.000 0.950 93 T HN 0.408 nan 8.240 nan 0.000 0.441 94 L N 0.840 122.006 121.223 -0.095 0.000 2.622 94 L HA 0.744 5.084 4.340 -0.000 0.000 0.258 94 L C -3.030 173.805 176.870 -0.057 0.000 0.996 94 L CA -2.855 51.945 54.840 -0.066 0.000 0.858 94 L CB 1.716 43.763 42.059 -0.022 0.000 1.449 94 L HN 0.242 nan 8.230 nan 0.000 0.411 95 P HA 0.086 nan 4.420 nan 0.000 0.265 95 P C 0.985 178.281 177.300 -0.007 0.000 1.193 95 P CA -0.035 63.049 63.100 -0.027 0.000 0.765 95 P CB 1.110 32.798 31.700 -0.020 0.000 0.823 96 L N 2.875 124.091 121.223 -0.012 0.000 2.151 96 L HA -0.327 4.013 4.340 -0.000 0.000 0.215 96 L C 2.622 179.474 176.870 -0.029 0.000 1.084 96 L CA 2.150 56.981 54.840 -0.015 0.000 0.764 96 L CB -1.066 40.963 42.059 -0.049 0.000 0.891 96 L HN 0.418 nan 8.230 nan 0.000 0.435 97 A N -0.231 122.557 122.820 -0.052 0.000 1.917 97 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 97 A C 2.142 179.847 177.584 0.202 0.000 1.182 97 A CA 1.920 53.949 52.037 -0.014 0.000 0.633 97 A CB -0.349 18.647 19.000 -0.007 0.000 0.819 97 A HN 0.439 nan 8.150 nan 0.000 0.448 98 E N -0.301 119.968 120.200 0.115 0.000 2.371 98 E HA 0.059 4.409 4.350 -0.000 0.000 0.194 98 E C 0.294 176.957 176.600 0.105 0.000 1.012 98 E CA 0.023 56.484 56.400 0.101 0.000 0.860 98 E CB -0.164 29.564 29.700 0.046 0.000 0.811 98 E HN 0.496 nan 8.360 nan 0.000 0.502 99 I N 4.484 125.134 120.570 0.133 0.000 2.496 99 I HA 0.092 4.262 4.170 -0.000 0.000 0.285 99 I C -2.030 174.163 176.117 0.128 0.000 1.080 99 I CA -2.309 59.056 61.300 0.109 0.000 1.404 99 I CB 0.135 38.193 38.000 0.097 0.000 1.403 99 I HN -0.223 nan 8.210 nan 0.000 0.539 100 P HA 0.143 nan 4.420 nan 0.000 0.275 100 P C -0.444 176.857 177.300 0.003 0.000 1.227 100 P CA -0.407 62.666 63.100 -0.044 0.000 0.781 100 P CB 0.703 32.378 31.700 -0.042 0.000 0.906 101 E N 0.796 120.969 120.200 -0.045 0.000 2.418 101 E HA 0.241 4.591 4.350 -0.000 0.000 0.261 101 E C 1.171 177.781 176.600 0.017 0.000 1.070 101 E CA 0.431 56.850 56.400 0.032 0.000 0.931 101 E CB -0.257 29.454 29.700 0.018 0.000 0.954 101 E HN 0.797 nan 8.360 nan 0.000 0.439 102 G N 0.934 109.752 108.800 0.030 0.000 2.176 102 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.253 102 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.253 102 G C 0.138 175.049 174.900 0.019 0.000 0.979 102 G CA 0.120 45.231 45.100 0.018 0.000 0.641 102 G HN 0.366 nan 8.290 nan 0.000 0.530 103 V N 1.708 121.638 119.914 0.027 0.000 2.439 103 V HA 0.484 4.604 4.120 -0.000 0.000 0.282 103 V C -1.760 174.352 176.094 0.031 0.000 1.039 103 V CA -1.670 60.646 62.300 0.026 0.000 0.913 103 V CB 1.713 33.553 31.823 0.029 0.000 0.983 103 V HN 0.075 nan 8.190 nan 0.000 0.460 104 P HA 0.284 nan 4.420 nan 0.000 0.271 104 P C -0.826 176.495 177.300 0.036 0.000 1.220 104 P CA 0.148 63.265 63.100 0.028 0.000 0.768 104 P CB 0.825 32.539 31.700 0.022 0.000 0.848 105 V N 3.558 123.498 119.914 0.043 0.000 3.001 105 V HA 0.653 4.773 4.120 -0.000 0.000 0.314 105 V C 0.148 176.280 176.094 0.064 0.000 1.099 105 V CA -0.448 61.886 62.300 0.056 0.000 0.989 105 V CB 2.139 33.999 31.823 0.063 0.000 1.040 105 V HN 0.821 nan 8.190 nan 0.000 0.434 106 C N 1.146 120.492 119.300 0.078 0.000 3.090 106 C HA 0.822 5.282 4.460 -0.000 0.000 0.305 106 C C -0.015 175.038 174.990 0.105 0.000 1.292 106 C CA -1.009 58.057 59.018 0.080 0.000 1.482 106 C CB 1.029 28.803 27.740 0.057 0.000 1.897 106 C HN 1.098 nan 8.230 nan 0.000 0.469 107 N N 0.321 119.070 118.700 0.082 0.000 2.648 107 N HA -0.138 4.602 4.740 -0.000 0.000 0.265 107 N C -0.635 174.957 175.510 0.136 0.000 1.100 107 N CA 0.800 53.877 53.050 0.044 0.000 0.715 107 N CB -0.916 37.562 38.487 -0.015 0.000 0.881 107 N HN 0.862 nan 8.380 nan 0.000 0.548 108 V N 1.188 121.196 119.914 0.156 0.000 2.644 108 V HA 0.297 4.417 4.120 -0.000 0.000 0.295 108 V C 1.024 177.199 176.094 0.135 0.000 1.053 108 V CA -0.610 61.816 62.300 0.210 0.000 0.987 108 V CB 1.587 33.577 31.823 0.278 0.000 1.006 108 V HN 0.304 nan 8.190 nan 0.000 0.472 109 E N 1.553 121.838 120.200 0.142 0.000 2.343 109 E HA 0.237 4.587 4.350 -0.000 0.000 0.269 109 E C 0.626 177.278 176.600 0.087 0.000 1.047 109 E CA -0.156 56.273 56.400 0.050 0.000 0.874 109 E CB 1.462 31.213 29.700 0.085 0.000 1.033 109 E HN 0.658 nan 8.360 nan 0.000 0.409 110 S N 1.375 117.058 115.700 -0.029 0.000 2.355 110 S HA -0.040 4.430 4.470 -0.000 0.000 0.216 110 S C 0.872 175.533 174.600 0.103 0.000 1.037 110 S CA 0.373 58.652 58.200 0.133 0.000 0.955 110 S CB 0.259 63.444 63.200 -0.026 0.000 0.877 110 S HN 0.417 nan 8.310 nan 0.000 0.488 111 S N 2.409 118.129 115.700 0.035 0.000 2.475 111 S HA 0.542 5.012 4.470 -0.000 0.000 0.298 111 S C -2.913 171.702 174.600 0.024 0.000 1.119 111 S CA -2.072 56.146 58.200 0.030 0.000 1.085 111 S CB 1.389 64.597 63.200 0.014 0.000 1.028 111 S HN 0.236 nan 8.310 nan 0.000 0.489 112 P HA 0.194 nan 4.420 nan 0.000 0.263 112 P C 0.814 178.123 177.300 0.015 0.000 1.195 112 P CA 1.014 64.126 63.100 0.020 0.000 0.762 112 P CB 0.380 32.087 31.700 0.011 0.000 0.799 113 G N 4.199 113.013 108.800 0.023 0.000 2.232 113 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.226 113 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.226 113 G C 0.644 175.553 174.900 0.015 0.000 0.996 113 G CA 0.392 45.503 45.100 0.018 0.000 0.626 113 G HN 0.562 nan 8.290 nan 0.000 0.509 114 D N 0.508 120.912 120.400 0.005 0.000 2.351 114 D HA 0.331 4.971 4.640 -0.000 0.000 0.216 114 D C 1.982 178.263 176.300 -0.031 0.000 0.968 114 D CA 1.529 55.515 54.000 -0.022 0.000 0.899 114 D CB -0.687 40.083 40.800 -0.050 0.000 0.907 114 D HN 1.769 nan 8.370 nan 0.000 0.514 115 G N -1.206 107.605 108.800 0.018 0.000 2.143 115 G HA2 0.120 4.080 3.960 -0.000 0.000 0.249 115 G HA3 0.120 4.080 3.960 -0.000 0.000 0.249 115 G C 0.677 175.452 174.900 -0.209 0.000 0.981 115 G CA 0.120 45.215 45.100 -0.008 0.000 0.665 115 G HN 1.429 nan 8.290 nan 0.000 0.528 116 G N -1.614 107.110 108.800 -0.127 0.000 3.067 116 G HA2 0.386 4.346 3.960 -0.000 0.000 0.686 116 G HA3 0.386 4.346 3.960 -0.000 0.000 0.686 116 G C -0.001 174.754 174.900 -0.243 0.000 1.119 116 G CA 0.488 45.458 45.100 -0.217 0.000 0.790 116 G HN 0.785 nan 8.290 nan 0.000 0.605 117 K N 0.648 120.857 120.400 -0.319 0.000 2.735 117 K HA 0.235 4.555 4.320 -0.000 0.000 0.197 117 K C 0.861 177.209 176.600 -0.421 0.000 1.468 117 K CA 0.484 56.477 56.287 -0.490 0.000 1.109 117 K CB 0.136 32.102 32.500 -0.892 0.000 1.732 117 K HN 0.449 nan 8.250 nan 0.000 0.541 118 F N 1.977 121.925 119.950 -0.004 0.000 2.371 118 F HA 0.471 4.998 4.527 -0.000 0.000 0.329 118 F C 0.755 176.555 175.800 0.001 0.000 1.107 118 F CA -0.534 57.466 58.000 0.001 0.000 1.137 118 F CB 0.611 39.615 39.000 0.008 0.000 1.214 118 F HN 0.190 nan 8.300 nan 0.000 0.536 119 A N 2.485 125.428 122.820 0.206 0.000 1.815 119 A HA -0.200 4.120 4.320 -0.000 0.000 0.239 119 A C 0.543 178.162 177.584 0.059 0.000 1.327 119 A CA 0.560 52.662 52.037 0.109 0.000 0.710 119 A CB -1.109 17.954 19.000 0.105 0.000 1.192 119 A HN 0.914 nan 8.150 nan 0.000 0.255 120 R N -0.016 120.503 120.500 0.031 0.000 2.504 120 R HA 0.432 4.772 4.340 -0.000 0.000 0.341 120 R C 0.604 176.898 176.300 -0.011 0.000 0.905 120 R CA 0.322 56.420 56.100 -0.003 0.000 1.133 120 R CB 0.351 30.631 30.300 -0.034 0.000 1.704 120 R HN 1.344 nan 8.270 nan 0.000 0.503 121 A N 1.412 124.234 122.820 0.003 0.000 2.271 121 A HA 0.492 4.812 4.320 -0.000 0.000 0.288 121 A C 0.263 177.846 177.584 -0.002 0.000 1.094 121 A CA -0.268 51.767 52.037 -0.003 0.000 0.828 121 A CB 0.608 19.613 19.000 0.009 0.000 1.091 121 A HN 0.144 nan 8.150 nan 0.000 0.493 122 S N 0.188 115.884 115.700 -0.006 0.000 2.885 122 S HA 0.314 4.784 4.470 -0.000 0.000 0.334 122 S C 1.507 176.108 174.600 0.002 0.000 1.224 122 S CA 1.177 59.374 58.200 -0.005 0.000 1.080 122 S CB -0.367 62.830 63.200 -0.006 0.000 0.801 122 S HN 2.194 nan 8.310 nan 0.000 0.510 123 G N 1.701 110.503 108.800 0.003 0.000 2.196 123 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.268 123 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.268 123 G C 0.424 175.331 174.900 0.011 0.000 0.975 123 G CA 0.470 45.574 45.100 0.006 0.000 0.648 123 G HN 1.362 nan 8.290 nan 0.000 0.538 124 V N -1.295 118.628 119.914 0.015 0.000 3.441 124 V HA 0.766 4.886 4.120 -0.000 0.000 0.300 124 V C 0.009 176.119 176.094 0.026 0.000 1.091 124 V CA 0.018 62.331 62.300 0.021 0.000 1.099 124 V CB 1.527 33.366 31.823 0.027 0.000 1.138 124 V HN 1.708 nan 8.190 nan 0.000 0.471 125 N N -0.520 118.197 118.700 0.029 0.000 2.928 125 N HA 0.653 5.393 4.740 -0.000 0.000 0.247 125 N C -0.872 174.658 175.510 0.033 0.000 1.141 125 N CA -0.081 52.990 53.050 0.034 0.000 0.977 125 N CB 1.213 39.717 38.487 0.028 0.000 1.663 125 N HN 1.162 nan 8.380 nan 0.000 0.509 126 A N 0.588 123.433 122.820 0.042 0.000 2.257 126 A HA 0.761 5.081 4.320 -0.000 0.000 0.290 126 A C -0.495 177.104 177.584 0.024 0.000 1.201 126 A CA -0.060 51.996 52.037 0.031 0.000 0.863 126 A CB 0.587 19.615 19.000 0.047 0.000 1.256 126 A HN 0.770 nan 8.150 nan 0.000 0.506 127 Q N -0.844 118.966 119.800 0.016 0.000 2.275 127 Q HA 0.489 4.829 4.340 -0.000 0.000 0.258 127 Q C -1.836 174.176 176.000 0.020 0.000 0.960 127 Q CA -0.311 55.503 55.803 0.018 0.000 0.801 127 Q CB 1.385 30.129 28.738 0.011 0.000 1.302 127 Q HN 0.673 nan 8.270 nan 0.000 0.433 128 L N 5.277 126.521 121.223 0.035 0.000 2.361 128 L HA 0.350 4.690 4.340 -0.000 0.000 0.278 128 L C -0.725 176.179 176.870 0.056 0.000 1.113 128 L CA 0.737 55.607 54.840 0.050 0.000 0.849 128 L CB 0.304 42.411 42.059 0.080 0.000 1.155 128 L HN 0.994 nan 8.230 nan 0.000 0.452 129 L N 2.393 123.647 121.223 0.052 0.000 2.588 129 L HA 0.293 4.633 4.340 -0.000 0.000 0.194 129 L C 0.351 177.267 176.870 0.076 0.000 1.070 129 L CA 0.086 54.956 54.840 0.049 0.000 0.852 129 L CB 0.042 42.115 42.059 0.024 0.000 1.199 129 L HN 0.507 nan 8.230 nan 0.000 0.486 130 T N -0.741 113.856 114.554 0.072 0.000 2.855 130 T HA 0.480 4.830 4.350 -0.000 0.000 0.281 130 T C -1.118 173.650 174.700 0.113 0.000 1.007 130 T CA -0.359 61.794 62.100 0.088 0.000 1.009 130 T CB 1.829 70.721 68.868 0.039 0.000 0.983 130 T HN -0.018 nan 8.240 nan 0.000 0.455 131 H N 1.106 120.176 119.070 0.001 0.000 2.567 131 H HA 0.738 5.294 4.556 -0.000 0.000 0.345 131 H C -0.417 174.912 175.328 0.002 0.000 1.169 131 H CA -0.220 55.830 56.048 0.002 0.000 1.227 131 H CB 1.378 31.141 29.762 0.002 0.000 1.607 131 H HN 0.585 nan 8.280 nan 0.000 0.534 132 D N -0.134 120.290 120.400 0.041 0.000 2.694 132 D HA 0.094 4.734 4.640 -0.000 0.000 0.260 132 D C 0.139 176.444 176.300 0.009 0.000 1.250 132 D CA -0.529 53.488 54.000 0.029 0.000 0.763 132 D CB 1.397 42.199 40.800 0.004 0.000 1.311 132 D HN 0.584 nan 8.370 nan 0.000 0.420 133 R N 0.363 120.872 120.500 0.015 0.000 2.276 133 R HA 0.100 4.440 4.340 -0.000 0.000 0.203 133 R C 1.032 177.329 176.300 -0.005 0.000 1.017 133 R CA 0.682 56.788 56.100 0.010 0.000 1.010 133 R CB 0.251 30.559 30.300 0.013 0.000 0.900 133 R HN 0.308 nan 8.270 nan 0.000 0.469 134 N N -0.379 118.315 118.700 -0.009 0.000 2.684 134 N HA 0.021 4.761 4.740 -0.000 0.000 0.220 134 N C 0.032 175.527 175.510 -0.025 0.000 1.037 134 N CA 0.294 53.336 53.050 -0.013 0.000 0.975 134 N CB 0.506 38.989 38.487 -0.006 0.000 1.426 134 N HN -0.091 nan 8.380 nan 0.000 0.450 135 V N 0.900 120.796 119.914 -0.029 0.000 2.604 135 V HA 0.771 4.891 4.120 -0.000 0.000 0.305 135 V C -1.344 174.710 176.094 -0.065 0.000 1.043 135 V CA -0.772 61.505 62.300 -0.038 0.000 0.888 135 V CB 1.484 33.293 31.823 -0.023 0.000 0.995 135 V HN 0.278 nan 8.190 nan 0.000 0.429 136 A N 6.075 128.846 122.820 -0.083 0.000 2.273 136 A HA 0.725 5.045 4.320 -0.000 0.000 0.315 136 A C -0.701 176.845 177.584 -0.063 0.000 1.256 136 A CA -0.461 51.504 52.037 -0.120 0.000 0.851 136 A CB 1.129 20.030 19.000 -0.165 0.000 1.172 136 A HN 0.907 nan 8.150 nan 0.000 0.508 137 V N 4.052 123.941 119.914 -0.041 0.000 2.408 137 V HA 0.281 4.401 4.120 -0.000 0.000 0.267 137 V C -0.013 176.068 176.094 -0.022 0.000 1.047 137 V CA -0.129 62.155 62.300 -0.027 0.000 0.937 137 V CB 0.925 32.740 31.823 -0.013 0.000 0.999 137 V HN 0.594 nan 8.190 nan 0.000 0.472 138 V N 5.285 125.177 119.914 -0.038 0.000 2.459 138 V HA 0.420 4.540 4.120 -0.000 0.000 0.295 138 V C 0.097 176.157 176.094 -0.057 0.000 1.029 138 V CA -1.002 61.276 62.300 -0.036 0.000 0.874 138 V CB 1.893 33.695 31.823 -0.036 0.000 0.985 138 V HN 0.818 nan 8.190 nan 0.000 0.438 139 K N 5.263 125.640 120.400 -0.038 0.000 2.299 139 K HA 0.494 4.814 4.320 -0.000 0.000 0.268 139 K C -0.387 176.184 176.600 -0.048 0.000 1.075 139 K CA -0.474 55.786 56.287 -0.044 0.000 0.936 139 K CB 0.392 32.878 32.500 -0.023 0.000 1.228 139 K HN 0.606 nan 8.250 nan 0.000 0.454 140 L N 5.294 126.464 121.223 -0.087 0.000 2.479 140 L HA 0.052 4.392 4.340 -0.000 0.000 0.270 140 L C -0.946 175.904 176.870 -0.033 0.000 1.236 140 L CA -1.272 53.519 54.840 -0.081 0.000 0.823 140 L CB 0.164 42.124 42.059 -0.165 0.000 1.098 140 L HN 0.565 nan 8.230 nan 0.000 0.500 141 P HA -0.140 nan 4.420 nan 0.000 0.223 141 P C 1.124 178.426 177.300 0.003 0.000 1.144 141 P CA 1.185 64.289 63.100 0.007 0.000 0.783 141 P CB 0.091 31.806 31.700 0.025 0.000 0.771 142 S N -1.718 113.979 115.700 -0.006 0.000 2.603 142 S HA 0.263 4.733 4.470 -0.000 0.000 0.220 142 S C 1.677 176.271 174.600 -0.011 0.000 0.967 142 S CA 0.622 58.820 58.200 -0.004 0.000 0.920 142 S CB -1.059 62.138 63.200 -0.006 0.000 0.773 142 S HN 0.304 nan 8.310 nan 0.000 0.529 143 G N 0.940 109.729 108.800 -0.018 0.000 2.175 143 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.244 143 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.244 143 G C -0.166 174.717 174.900 -0.028 0.000 0.982 143 G CA 0.168 45.258 45.100 -0.018 0.000 0.641 143 G HN 0.785 nan 8.290 nan 0.000 0.527 144 E N 0.887 121.061 120.200 -0.044 0.000 2.331 144 E HA 0.495 4.845 4.350 -0.000 0.000 0.272 144 E C 0.566 177.123 176.600 -0.072 0.000 1.036 144 E CA -0.764 55.602 56.400 -0.057 0.000 0.864 144 E CB 0.226 29.883 29.700 -0.072 0.000 1.035 144 E HN 0.124 nan 8.360 nan 0.000 0.408 145 M N 3.890 123.454 119.600 -0.061 0.000 2.108 145 M HA 0.212 4.692 4.480 -0.000 0.000 0.347 145 M C -0.391 175.859 176.300 -0.084 0.000 1.326 145 M CA -0.394 54.870 55.300 -0.061 0.000 1.126 145 M CB 0.409 32.986 32.600 -0.039 0.000 1.606 145 M HN 0.302 nan 8.290 nan 0.000 0.462 146 K N 2.986 123.317 120.400 -0.115 0.000 2.185 146 K HA 0.395 4.715 4.320 -0.000 0.000 0.269 146 K C -0.685 175.860 176.600 -0.093 0.000 0.987 146 K CA -0.274 55.926 56.287 -0.145 0.000 0.865 146 K CB 1.067 33.399 32.500 -0.280 0.000 1.090 146 K HN 0.464 nan 8.250 nan 0.000 0.450 147 R N 4.303 124.763 120.500 -0.066 0.000 2.196 147 R HA 0.395 4.735 4.340 -0.000 0.000 0.340 147 R C -0.652 175.633 176.300 -0.024 0.000 1.043 147 R CA -0.250 55.827 56.100 -0.039 0.000 0.883 147 R CB 0.346 30.631 30.300 -0.026 0.000 1.078 147 R HN 0.515 nan 8.270 nan 0.000 0.462 148 L N 1.311 122.522 121.223 -0.020 0.000 2.323 148 L HA 0.341 4.680 4.340 -0.000 0.000 0.265 148 L C -0.096 176.768 176.870 -0.009 0.000 1.012 148 L CA -1.072 53.771 54.840 0.005 0.000 0.820 148 L CB 1.901 43.976 42.059 0.027 0.000 1.334 148 L HN 0.509 nan 8.230 nan 0.000 0.427 149 D N 3.381 123.784 120.400 0.006 0.000 2.417 149 D HA 0.047 4.687 4.640 -0.000 0.000 0.250 149 D C -1.685 174.600 176.300 -0.025 0.000 1.166 149 D CA -1.258 52.737 54.000 -0.008 0.000 0.881 149 D CB 1.665 42.469 40.800 0.006 0.000 1.164 149 D HN 0.261 nan 8.370 nan 0.000 0.467 150 P HA -0.116 nan 4.420 nan 0.000 0.236 150 P C 0.715 177.985 177.300 -0.051 0.000 1.172 150 P CA 0.579 63.626 63.100 -0.089 0.000 0.759 150 P CB 0.512 32.138 31.700 -0.123 0.000 0.843 151 Q N -0.839 118.946 119.800 -0.025 0.000 2.356 151 Q HA 0.100 4.440 4.340 -0.000 0.000 0.205 151 Q C 0.198 176.194 176.000 -0.006 0.000 0.901 151 Q CA 0.094 55.888 55.803 -0.014 0.000 0.938 151 Q CB -0.777 27.956 28.738 -0.008 0.000 1.081 151 Q HN 0.142 nan 8.270 nan 0.000 0.517 152 C N 2.542 121.845 119.300 0.005 0.000 2.627 152 C HA 0.273 4.733 4.460 -0.000 0.000 0.404 152 C C 0.478 175.479 174.990 0.018 0.000 1.340 152 C CA -0.478 58.556 59.018 0.028 0.000 1.758 152 C CB -0.685 27.091 27.740 0.060 0.000 2.501 152 C HN 0.330 nan 8.230 nan 0.000 0.588 153 R N 2.275 122.778 120.500 0.004 0.000 2.539 153 R HA 0.635 4.975 4.340 -0.000 0.000 0.275 153 R C -0.075 176.205 176.300 -0.034 0.000 1.077 153 R CA -0.035 56.022 56.100 -0.072 0.000 1.097 153 R CB 0.675 30.863 30.300 -0.186 0.000 1.018 153 R HN 0.850 nan 8.270 nan 0.000 0.483 154 A N 1.153 123.928 122.820 -0.075 0.000 2.606 154 A HA 0.472 4.792 4.320 -0.000 0.000 0.293 154 A C -0.902 176.692 177.584 0.016 0.000 1.082 154 A CA -0.732 51.343 52.037 0.064 0.000 0.685 154 A CB 1.970 21.028 19.000 0.097 0.000 1.284 154 A HN 0.545 nan 8.150 nan 0.000 0.408 155 T N 1.634 116.264 114.554 0.126 0.000 2.875 155 T HA 0.523 4.873 4.350 -0.000 0.000 0.284 155 T C 0.174 174.916 174.700 0.070 0.000 0.995 155 T CA 0.028 62.188 62.100 0.100 0.000 1.060 155 T CB 0.447 69.413 68.868 0.164 0.000 0.967 155 T HN 0.415 nan 8.240 nan 0.000 0.476 156 I N 2.682 123.280 120.570 0.048 0.000 2.474 156 I HA 0.532 4.702 4.170 -0.000 0.000 0.287 156 I C 1.068 177.207 176.117 0.037 0.000 1.048 156 I CA 0.472 61.795 61.300 0.039 0.000 1.383 156 I CB 0.565 38.582 38.000 0.029 0.000 1.412 156 I HN 0.923 nan 8.210 nan 0.000 0.531 157 G N 4.362 113.182 108.800 0.034 0.000 2.462 157 G HA2 0.058 4.018 3.960 -0.000 0.000 0.685 157 G HA3 0.058 4.018 3.960 -0.000 0.000 0.685 157 G C -0.958 173.960 174.900 0.030 0.000 1.295 157 G CA -0.477 44.639 45.100 0.028 0.000 0.941 157 G HN 0.842 nan 8.290 nan 0.000 0.554 158 V N -1.735 118.193 119.914 0.023 0.000 2.850 158 V HA 0.870 4.990 4.120 -0.000 0.000 0.315 158 V C 1.022 177.128 176.094 0.020 0.000 1.064 158 V CA -0.629 61.685 62.300 0.023 0.000 0.979 158 V CB 1.469 33.303 31.823 0.017 0.000 1.039 158 V HN 1.513 nan 8.190 nan 0.000 0.452 159 V N 2.740 122.665 119.914 0.018 0.000 2.872 159 V HA 0.457 4.577 4.120 -0.000 0.000 0.307 159 V C 1.245 177.343 176.094 0.005 0.000 1.072 159 V CA 0.528 62.834 62.300 0.011 0.000 1.148 159 V CB 0.320 32.147 31.823 0.007 0.000 0.954 159 V HN 1.417 nan 8.190 nan 0.000 0.490 160 A N 3.089 125.910 122.820 0.001 0.000 2.346 160 A HA 0.556 4.876 4.320 -0.000 0.000 0.255 160 A C 1.611 179.193 177.584 -0.003 0.000 1.113 160 A CA 0.306 52.343 52.037 -0.001 0.000 0.798 160 A CB -0.566 18.432 19.000 -0.002 0.000 1.073 160 A HN 2.307 nan 8.150 nan 0.000 0.502 161 G N -1.280 107.519 108.800 -0.002 0.000 2.168 161 G HA2 0.021 3.981 3.960 -0.000 0.000 0.263 161 G HA3 0.021 3.981 3.960 -0.000 0.000 0.263 161 G C 1.036 175.932 174.900 -0.006 0.000 0.977 161 G CA 0.798 45.897 45.100 -0.003 0.000 0.659 161 G HN 2.081 nan 8.290 nan 0.000 0.533 162 G N -1.137 107.660 108.800 -0.004 0.000 2.568 162 G HA2 0.448 4.407 3.960 -0.000 0.000 0.231 162 G HA3 0.448 4.407 3.960 -0.000 0.000 0.231 162 G C 1.594 176.488 174.900 -0.010 0.000 1.261 162 G CA 1.526 46.623 45.100 -0.004 0.000 0.855 162 G HN 1.976 nan 8.290 nan 0.000 0.576 163 G N 0.600 109.394 108.800 -0.010 0.000 2.159 163 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.256 163 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.256 163 G C 1.374 176.257 174.900 -0.029 0.000 0.977 163 G CA 0.994 46.084 45.100 -0.016 0.000 0.652 163 G HN 0.939 nan 8.290 nan 0.000 0.531 164 R N 0.071 120.553 120.500 -0.031 0.000 2.152 164 R HA -0.053 4.287 4.340 -0.000 0.000 0.232 164 R C 2.021 178.275 176.300 -0.076 0.000 1.117 164 R CA 1.973 58.042 56.100 -0.052 0.000 0.981 164 R CB -0.430 29.847 30.300 -0.038 0.000 0.870 164 R HN 0.361 nan 8.270 nan 0.000 0.451 165 T N 0.908 115.435 114.554 -0.045 0.000 3.113 165 T HA 0.001 4.351 4.350 -0.000 0.000 0.256 165 T C 0.608 175.283 174.700 -0.041 0.000 1.131 165 T CA 0.579 62.656 62.100 -0.038 0.000 1.074 165 T CB 0.029 68.900 68.868 0.004 0.000 0.944 165 T HN 0.309 nan 8.240 nan 0.000 0.516 166 D N 1.274 121.648 120.400 -0.044 0.000 2.224 166 D HA -0.001 4.639 4.640 -0.000 0.000 0.205 166 D C 1.008 177.280 176.300 -0.048 0.000 0.965 166 D CA 0.834 54.814 54.000 -0.034 0.000 0.852 166 D CB 0.200 40.983 40.800 -0.027 0.000 0.947 166 D HN 0.365 nan 8.370 nan 0.000 0.494 167 K N 2.159 122.507 120.400 -0.086 0.000 2.227 167 K HA 0.215 4.535 4.320 -0.000 0.000 0.280 167 K C -2.345 174.170 176.600 -0.142 0.000 1.041 167 K CA -1.519 54.707 56.287 -0.101 0.000 0.905 167 K CB 1.502 33.930 32.500 -0.121 0.000 1.068 167 K HN -0.148 nan 8.250 nan 0.000 0.470 168 P HA 0.024 nan 4.420 nan 0.000 0.272 168 P C 0.061 177.321 177.300 -0.066 0.000 1.240 168 P CA -0.168 62.921 63.100 -0.018 0.000 0.791 168 P CB 0.446 32.174 31.700 0.047 0.000 0.978 169 F N 0.036 119.998 119.950 0.020 0.000 2.407 169 F HA -0.128 4.399 4.527 -0.000 0.000 0.299 169 F C 2.209 178.028 175.800 0.031 0.000 1.097 169 F CA 0.858 58.869 58.000 0.019 0.000 1.422 169 F CB -0.391 38.617 39.000 0.014 0.000 1.067 169 F HN 0.042 nan 8.300 nan 0.000 0.539 170 V N -1.420 118.618 119.914 0.206 0.000 0.524 170 V HA -0.432 3.688 4.120 -0.000 0.000 0.092 170 V C 0.402 176.580 176.094 0.140 0.000 2.204 170 V CA 2.331 64.711 62.300 0.134 0.000 3.556 170 V CB -1.437 30.437 31.823 0.086 0.000 0.846 170 V HN 0.471 nan 8.190 nan 0.000 0.884 171 K N -0.025 120.472 120.400 0.161 0.000 2.375 171 K HA 0.890 5.210 4.320 -0.000 0.000 0.249 171 K C 0.757 177.456 176.600 0.164 0.000 0.942 171 K CA -0.130 56.241 56.287 0.141 0.000 0.806 171 K CB 2.502 35.068 32.500 0.111 0.000 1.227 171 K HN 0.400 nan 8.250 nan 0.000 0.430 172 A N 2.633 125.554 122.820 0.169 0.000 1.927 172 A HA -0.201 4.119 4.320 -0.000 0.000 0.220 172 A C 2.082 179.780 177.584 0.191 0.000 1.185 172 A CA 2.414 54.606 52.037 0.257 0.000 0.639 172 A CB -1.590 17.575 19.000 0.275 0.000 0.820 172 A HN 1.018 nan 8.150 nan 0.000 0.451 173 G N -0.275 108.603 108.800 0.130 0.000 2.469 173 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.220 173 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.220 173 G C 1.361 176.348 174.900 0.146 0.000 1.136 173 G CA 1.221 46.367 45.100 0.077 0.000 0.759 173 G HN 0.584 nan 8.290 nan 0.000 0.562 174 N N 0.230 119.049 118.700 0.198 0.000 2.270 174 N HA -0.010 4.730 4.740 -0.000 0.000 0.181 174 N C 2.091 177.730 175.510 0.216 0.000 1.016 174 N CA 0.515 53.736 53.050 0.286 0.000 0.870 174 N CB -0.155 38.525 38.487 0.323 0.000 0.979 174 N HN 0.157 nan 8.380 nan 0.000 0.431 175 K N 0.774 121.111 120.400 -0.104 0.000 2.001 175 K HA -0.124 4.196 4.320 -0.000 0.000 0.208 175 K C 1.848 177.991 176.600 -0.761 0.000 1.048 175 K CA 0.943 56.805 56.287 -0.709 0.000 0.932 175 K CB -0.742 31.137 32.500 -1.036 0.000 0.715 175 K HN 0.287 nan 8.250 nan 0.000 0.437 176 H N 0.772 119.321 119.070 -0.867 0.000 2.278 176 H HA -0.225 4.331 4.556 -0.000 0.000 0.287 176 H C 2.047 177.145 175.328 -0.384 0.000 1.107 176 H CA 2.579 58.248 56.048 -0.631 0.000 1.192 176 H CB -0.214 29.338 29.762 -0.349 0.000 1.346 176 H HN 0.340 nan 8.280 nan 0.000 0.478 177 H N -0.022 118.968 119.070 -0.135 0.000 2.387 177 H HA -0.090 4.466 4.556 -0.000 0.000 0.299 177 H C 2.421 177.670 175.328 -0.132 0.000 1.090 177 H CA 1.571 57.557 56.048 -0.102 0.000 1.332 177 H CB -0.198 29.595 29.762 0.053 0.000 1.386 177 H HN 0.467 nan 8.280 nan 0.000 0.516 178 K N 0.139 120.538 120.400 -0.002 0.000 2.031 178 K HA -0.111 4.209 4.320 -0.000 0.000 0.205 178 K C 2.136 178.669 176.600 -0.112 0.000 1.049 178 K CA 0.787 57.076 56.287 0.004 0.000 0.939 178 K CB 0.060 32.631 32.500 0.119 0.000 0.717 178 K HN -0.030 nan 8.250 nan 0.000 0.438 179 M N 1.904 121.323 119.600 -0.301 0.000 2.144 179 M HA -0.176 4.304 4.480 -0.000 0.000 0.260 179 M C 1.850 178.041 176.300 -0.181 0.000 1.067 179 M CA 1.628 56.741 55.300 -0.312 0.000 1.095 179 M CB -0.329 31.924 32.600 -0.577 0.000 1.365 179 M HN 0.040 nan 8.290 nan 0.000 0.406 180 K N -0.721 119.542 120.400 -0.229 0.000 2.519 180 K HA -0.022 4.298 4.320 -0.000 0.000 0.196 180 K C 0.824 177.401 176.600 -0.039 0.000 1.041 180 K CA 1.144 57.339 56.287 -0.154 0.000 0.954 180 K CB -0.034 32.331 32.500 -0.224 0.000 0.774 180 K HN 0.347 nan 8.250 nan 0.000 0.480 181 A N 0.610 123.431 122.820 0.001 0.000 2.500 181 A HA 0.231 4.551 4.320 -0.000 0.000 0.267 181 A C -0.241 177.437 177.584 0.157 0.000 1.290 181 A CA -0.480 51.614 52.037 0.095 0.000 0.928 181 A CB 0.218 19.283 19.000 0.108 0.000 1.066 181 A HN 0.013 nan 8.150 nan 0.000 0.516 182 R N -1.564 118.990 120.500 0.090 0.000 2.888 182 R HA 0.484 4.824 4.340 -0.000 0.000 0.264 182 R C 0.066 176.418 176.300 0.086 0.000 1.045 182 R CA -0.326 55.845 56.100 0.117 0.000 0.962 182 R CB 1.039 31.377 30.300 0.063 0.000 1.210 182 R HN 0.141 nan 8.270 nan 0.000 0.479 183 G N 0.855 109.716 108.800 0.102 0.000 3.209 183 G HA2 0.317 4.277 3.960 -0.000 0.000 0.274 183 G HA3 0.317 4.277 3.960 -0.000 0.000 0.274 183 G C -0.682 174.282 174.900 0.106 0.000 0.850 183 G CA 0.201 45.355 45.100 0.091 0.000 1.907 183 G HN 0.289 nan 8.290 nan 0.000 0.591 184 T N 0.296 114.902 114.554 0.085 0.000 2.993 184 T HA 0.352 4.702 4.350 -0.000 0.000 0.312 184 T C -0.614 174.137 174.700 0.084 0.000 1.115 184 T CA -0.829 61.337 62.100 0.111 0.000 1.027 184 T CB 2.368 71.294 68.868 0.098 0.000 1.116 184 T HN 0.319 nan 8.240 nan 0.000 0.464 185 K N 1.830 122.293 120.400 0.105 0.000 2.258 185 K HA 0.532 4.852 4.320 -0.000 0.000 0.284 185 K C -1.590 175.104 176.600 0.157 0.000 1.051 185 K CA -0.543 55.752 56.287 0.014 0.000 0.923 185 K CB 0.522 32.995 32.500 -0.045 0.000 1.046 185 K HN 0.668 nan 8.250 nan 0.000 0.474 186 W N 6.650 127.908 121.300 -0.071 0.000 3.217 186 W HA 0.451 5.111 4.660 -0.000 0.000 0.323 186 W C -2.196 174.297 176.519 -0.043 0.000 1.216 186 W CA -1.455 55.859 57.345 -0.052 0.000 1.194 186 W CB 1.119 30.539 29.460 -0.066 0.000 1.397 186 W HN 0.640 nan 8.180 nan 0.000 0.537 187 P HA 0.302 nan 4.420 nan 0.000 0.302 187 P C -1.185 175.759 177.300 -0.594 0.000 1.301 187 P CA -0.111 62.124 63.100 -1.442 0.000 0.745 187 P CB 0.784 31.624 31.700 -1.433 0.000 1.331 188 N N -0.880 117.531 118.700 -0.483 0.000 2.372 188 N HA 0.326 5.066 4.740 -0.000 0.000 0.285 188 N C -0.882 174.523 175.510 -0.175 0.000 1.008 188 N CA -0.413 52.510 53.050 -0.212 0.000 0.880 188 N CB 2.143 40.567 38.487 -0.106 0.000 1.239 188 N HN 0.081 nan 8.380 nan 0.000 0.484 189 V N 2.696 122.532 119.914 -0.130 0.000 2.472 189 V HA 0.356 4.476 4.120 -0.000 0.000 0.290 189 V C 0.457 176.488 176.094 -0.105 0.000 1.037 189 V CA -0.754 61.480 62.300 -0.111 0.000 0.908 189 V CB 1.272 33.038 31.823 -0.095 0.000 0.985 189 V HN 0.503 nan 8.190 nan 0.000 0.454 190 R N 2.866 123.313 120.500 -0.090 0.000 2.438 190 R HA 0.374 4.714 4.340 -0.000 0.000 0.287 190 R C 1.556 177.769 176.300 -0.146 0.000 1.077 190 R CA 0.437 56.483 56.100 -0.090 0.000 1.034 190 R CB 0.454 30.734 30.300 -0.033 0.000 0.993 190 R HN 0.887 nan 8.270 nan 0.000 0.459 191 G N 1.349 109.965 108.800 -0.306 0.000 2.529 191 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.219 191 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.219 191 G C 1.178 176.040 174.900 -0.063 0.000 1.177 191 G CA 0.935 45.715 45.100 -0.534 0.000 0.773 191 G HN 0.404 nan 8.290 nan 0.000 0.573 192 V N 1.277 121.240 119.914 0.081 0.000 2.736 192 V HA -0.167 3.953 4.120 -0.000 0.000 0.262 192 V C 2.914 179.032 176.094 0.040 0.000 1.114 192 V CA 1.887 64.240 62.300 0.088 0.000 1.133 192 V CB -0.627 31.227 31.823 0.052 0.000 0.703 192 V HN 0.540 nan 8.190 nan 0.000 0.495 193 A N -1.677 121.146 122.820 0.005 0.000 2.308 193 A HA 0.401 4.721 4.320 -0.000 0.000 0.217 193 A C 1.069 178.653 177.584 0.000 0.000 1.216 193 A CA 0.048 52.084 52.037 -0.001 0.000 0.864 193 A CB -0.069 18.919 19.000 -0.020 0.000 0.902 193 A HN 0.491 nan 8.150 nan 0.000 0.499 194 M N -0.384 119.221 119.600 0.007 0.000 2.531 194 M HA 0.322 4.802 4.480 -0.000 0.000 0.262 194 M C -0.422 175.902 176.300 0.040 0.000 1.168 194 M CA -0.855 54.456 55.300 0.018 0.000 0.926 194 M CB 0.174 32.785 32.600 0.018 0.000 1.445 194 M HN 0.023 nan 8.290 nan 0.000 0.531 195 N N 0.183 118.906 118.700 0.039 0.000 2.493 195 N HA 0.286 5.026 4.740 -0.000 0.000 0.275 195 N C 0.560 176.101 175.510 0.053 0.000 1.186 195 N CA -0.004 53.070 53.050 0.039 0.000 0.978 195 N CB 1.296 39.800 38.487 0.027 0.000 1.184 195 N HN 0.759 nan 8.380 nan 0.000 0.487 196 A N 1.193 124.040 122.820 0.044 0.000 1.948 196 A HA -0.157 4.163 4.320 -0.000 0.000 0.220 196 A C 2.110 179.714 177.584 0.033 0.000 1.177 196 A CA 1.700 53.763 52.037 0.043 0.000 0.636 196 A CB -0.779 18.238 19.000 0.029 0.000 0.815 196 A HN 0.502 nan 8.150 nan 0.000 0.449 197 V N 0.378 120.307 119.914 0.025 0.000 2.392 197 V HA -0.233 3.887 4.120 -0.000 0.000 0.249 197 V C 1.687 177.792 176.094 0.018 0.000 1.059 197 V CA 2.811 65.120 62.300 0.015 0.000 1.051 197 V CB -0.559 31.271 31.823 0.013 0.000 0.658 197 V HN 0.592 nan 8.190 nan 0.000 0.455 198 D N -1.859 118.565 120.400 0.039 0.000 2.323 198 D HA 0.109 4.749 4.640 -0.000 0.000 0.209 198 D C 0.483 176.845 176.300 0.103 0.000 0.973 198 D CA 0.715 54.748 54.000 0.055 0.000 0.874 198 D CB 0.226 41.059 40.800 0.056 0.000 0.930 198 D HN 0.718 nan 8.370 nan 0.000 0.521 199 H N -1.625 117.428 119.070 -0.028 0.000 3.112 199 H HA 0.134 4.690 4.556 -0.000 0.000 0.347 199 H C -2.100 173.197 175.328 -0.052 0.000 1.188 199 H CA -0.976 55.035 56.048 -0.063 0.000 1.240 199 H CB 2.164 31.888 29.762 -0.062 0.000 1.920 199 H HN -0.338 nan 8.280 nan 0.000 0.535 200 P HA -0.156 nan 4.420 nan 0.000 0.220 200 P C 0.805 178.211 177.300 0.177 0.000 1.144 200 P CA 1.459 64.432 63.100 -0.211 0.000 0.800 200 P CB 0.106 31.573 31.700 -0.388 0.000 0.772 201 F N -0.533 119.544 119.950 0.212 0.000 2.765 201 F HA 0.222 4.749 4.527 -0.000 0.000 0.302 201 F C 1.871 177.718 175.800 0.078 0.000 1.111 201 F CA -0.705 57.392 58.000 0.163 0.000 1.359 201 F CB 0.096 39.230 39.000 0.223 0.000 1.097 201 F HN -0.094 nan 8.300 nan 0.000 0.577 202 G N 0.528 109.496 108.800 0.279 0.000 2.634 202 G HA2 0.427 4.387 3.960 -0.000 0.000 0.255 202 G HA3 0.427 4.387 3.960 -0.000 0.000 0.255 202 G C 0.305 175.251 174.900 0.076 0.000 1.205 202 G CA 0.469 45.655 45.100 0.144 0.000 0.884 202 G HN 0.478 nan 8.290 nan 0.000 0.549 203 G N -1.428 107.403 108.800 0.053 0.000 2.582 203 G HA2 0.552 4.512 3.960 -0.000 0.000 0.222 203 G HA3 0.552 4.512 3.960 -0.000 0.000 0.222 203 G C 0.597 175.520 174.900 0.039 0.000 1.311 203 G CA 0.442 45.565 45.100 0.037 0.000 0.915 203 G HN 2.946 nan 8.290 nan 0.000 0.528 204 G N -2.394 106.434 108.800 0.047 0.000 2.795 204 G HA2 0.428 4.388 3.960 -0.000 0.000 0.664 204 G HA3 0.428 4.388 3.960 -0.000 0.000 0.664 204 G C 1.299 176.249 174.900 0.083 0.000 1.381 204 G CA 0.861 46.016 45.100 0.091 0.000 0.853 204 G HN 2.407 nan 8.290 nan 0.000 0.545 205 G N -0.363 108.489 108.800 0.088 0.000 2.539 205 G HA2 0.426 4.386 3.960 -0.000 0.000 0.215 205 G HA3 0.426 4.386 3.960 -0.000 0.000 0.215 205 G C 0.823 175.751 174.900 0.047 0.000 1.141 205 G CA 1.346 46.476 45.100 0.050 0.000 0.806 205 G HN 1.114 nan 8.290 nan 0.000 0.533 206 R N -0.422 120.122 120.500 0.073 0.000 2.912 206 R HA 0.541 4.881 4.340 -0.000 0.000 0.262 206 R C -1.208 175.182 176.300 0.150 0.000 1.057 206 R CA -0.838 55.295 56.100 0.056 0.000 0.981 206 R CB 1.010 31.295 30.300 -0.024 0.000 1.201 206 R HN -0.023 nan 8.270 nan 0.000 0.484 207 Q N 1.230 121.095 119.800 0.108 0.000 2.314 207 Q HA 0.239 4.579 4.340 -0.000 0.000 0.257 207 Q C -1.086 175.031 176.000 0.195 0.000 0.975 207 Q CA -0.077 55.802 55.803 0.127 0.000 0.933 207 Q CB 0.807 29.579 28.738 0.057 0.000 1.195 207 Q HN 0.789 nan 8.270 nan 0.000 0.426 208 H N -0.036 119.008 119.070 -0.042 0.000 3.043 208 H HA 0.431 4.987 4.556 -0.000 0.000 0.317 208 H C -3.026 172.217 175.328 -0.143 0.000 1.321 208 H CA -2.073 53.921 56.048 -0.089 0.000 1.243 208 H CB 0.782 30.500 29.762 -0.073 0.000 1.924 208 H HN 0.298 nan 8.280 nan 0.000 0.527 209 P HA 0.117 nan 4.420 nan 0.000 0.275 209 P C 0.683 177.683 177.300 -0.501 0.000 1.227 209 P CA 0.031 62.731 63.100 -0.666 0.000 0.781 209 P CB 1.419 32.474 31.700 -1.075 0.000 0.906 210 G N 2.367 110.963 108.800 -0.340 0.000 2.848 210 G HA2 0.001 3.961 3.960 -0.000 0.000 0.208 210 G HA3 0.001 3.961 3.960 -0.000 0.000 0.208 210 G C 0.490 175.334 174.900 -0.094 0.000 1.152 210 G CA 0.199 45.165 45.100 -0.224 0.000 0.789 210 G HN 0.461 nan 8.290 nan 0.000 0.531 211 K N -0.855 119.489 120.400 -0.093 0.000 2.428 211 K HA 0.348 4.668 4.320 -0.000 0.000 0.279 211 K C -2.914 173.659 176.600 -0.045 0.000 1.041 211 K CA -1.618 54.656 56.287 -0.021 0.000 0.887 211 K CB 1.573 34.104 32.500 0.053 0.000 1.535 211 K HN -0.222 nan 8.250 nan 0.000 0.417 212 P HA 0.139 nan 4.420 nan 0.000 0.275 212 P C -0.537 176.792 177.300 0.047 0.000 1.227 212 P CA -0.125 62.975 63.100 0.001 0.000 0.781 212 P CB 0.851 32.561 31.700 0.017 0.000 0.906 213 K N 0.508 120.928 120.400 0.034 0.000 2.283 213 K HA 0.020 4.340 4.320 -0.000 0.000 0.202 213 K C 0.584 177.289 176.600 0.175 0.000 1.048 213 K CA 0.753 57.139 56.287 0.164 0.000 0.948 213 K CB -0.124 32.442 32.500 0.110 0.000 0.742 213 K HN 0.381 nan 8.250 nan 0.000 0.458 214 S N 1.796 117.554 115.700 0.098 0.000 2.414 214 S HA 0.117 4.587 4.470 -0.000 0.000 0.290 214 S C -0.128 174.512 174.600 0.067 0.000 1.160 214 S CA -0.445 57.800 58.200 0.075 0.000 1.069 214 S CB 0.126 63.355 63.200 0.049 0.000 1.012 214 S HN 0.106 nan 8.310 nan 0.000 0.510 215 I N 2.917 123.524 120.570 0.062 0.000 2.566 215 I HA 0.377 4.547 4.170 -0.000 0.000 0.303 215 I C 0.530 176.660 176.117 0.022 0.000 0.983 215 I CA -0.146 61.178 61.300 0.039 0.000 1.235 215 I CB 1.653 39.667 38.000 0.023 0.000 1.386 215 I HN 0.524 nan 8.210 nan 0.000 0.494 216 S N 5.181 120.889 115.700 0.013 0.000 2.576 216 S HA 0.206 4.676 4.470 -0.000 0.000 0.276 216 S C 1.362 175.963 174.600 0.003 0.000 1.339 216 S CA -0.199 58.006 58.200 0.008 0.000 1.039 216 S CB 0.605 63.808 63.200 0.005 0.000 0.902 216 S HN 0.674 nan 8.310 nan 0.000 0.516 217 R N 2.233 122.735 120.500 0.004 0.000 2.096 217 R HA -0.033 4.307 4.340 -0.000 0.000 0.235 217 R C 1.106 177.403 176.300 -0.004 0.000 1.127 217 R CA 1.230 57.331 56.100 0.001 0.000 0.968 217 R CB -0.793 29.508 30.300 0.003 0.000 0.861 217 R HN 0.684 nan 8.270 nan 0.000 0.440 218 N N 0.822 119.520 118.700 -0.004 0.000 2.571 218 N HA -0.028 4.712 4.740 -0.000 0.000 0.189 218 N C 0.210 175.713 175.510 -0.012 0.000 1.154 218 N CA 0.306 53.352 53.050 -0.007 0.000 0.907 218 N CB -0.005 38.479 38.487 -0.005 0.000 0.977 218 N HN 0.125 nan 8.380 nan 0.000 0.449 219 A N 2.480 125.292 122.820 -0.014 0.000 2.445 219 A HA 0.245 4.565 4.320 -0.000 0.000 0.242 219 A C -1.884 175.683 177.584 -0.029 0.000 1.075 219 A CA -0.822 51.201 52.037 -0.022 0.000 0.777 219 A CB -0.075 18.910 19.000 -0.025 0.000 1.013 219 A HN 0.032 nan 8.150 nan 0.000 0.493 220 P HA 0.272 nan 4.420 nan 0.000 0.278 220 P C -2.809 174.460 177.300 -0.051 0.000 1.238 220 P CA -1.555 61.523 63.100 -0.038 0.000 0.794 220 P CB 0.452 32.130 31.700 -0.037 0.000 0.955 221 P HA 0.034 nan 4.420 nan 0.000 0.268 221 P C 0.840 178.097 177.300 -0.072 0.000 1.204 221 P CA 0.951 64.015 63.100 -0.060 0.000 0.768 221 P CB 0.201 31.869 31.700 -0.053 0.000 0.842 222 G N 3.234 111.977 108.800 -0.094 0.000 2.316 222 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.203 222 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.203 222 G C 1.025 175.834 174.900 -0.151 0.000 0.999 222 G CA 0.167 45.202 45.100 -0.110 0.000 0.649 222 G HN 0.622 nan 8.290 nan 0.000 0.489 223 R N 0.660 121.079 120.500 -0.134 0.000 2.469 223 R HA 0.269 4.609 4.340 -0.000 0.000 0.250 223 R C 0.710 176.919 176.300 -0.152 0.000 0.909 223 R CA 0.256 56.264 56.100 -0.153 0.000 1.050 223 R CB 0.166 30.408 30.300 -0.097 0.000 1.256 223 R HN 0.155 nan 8.270 nan 0.000 0.550 224 K N 2.372 122.700 120.400 -0.120 0.000 2.220 224 K HA 0.158 4.478 4.320 -0.000 0.000 0.283 224 K C -0.714 175.816 176.600 -0.116 0.000 1.098 224 K CA -0.217 56.016 56.287 -0.091 0.000 0.928 224 K CB 0.578 33.044 32.500 -0.057 0.000 1.214 224 K HN 0.088 nan 8.250 nan 0.000 0.442 225 V N 0.082 119.906 119.914 -0.149 0.000 3.182 225 V HA 0.852 4.972 4.120 -0.000 0.000 0.308 225 V C 0.366 176.414 176.094 -0.077 0.000 1.240 225 V CA -0.108 62.093 62.300 -0.166 0.000 1.063 225 V CB 0.880 32.472 31.823 -0.386 0.000 1.076 225 V HN 0.878 nan 8.190 nan 0.000 0.446 226 G N 0.980 109.787 108.800 0.011 0.000 2.512 226 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.254 226 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.254 226 G C -0.676 174.304 174.900 0.134 0.000 1.199 226 G CA 0.386 45.614 45.100 0.212 0.000 0.941 226 G HN 1.234 nan 8.290 nan 0.000 0.569 227 D N 1.705 122.189 120.400 0.140 0.000 2.402 227 D HA 0.388 5.028 4.640 -0.000 0.000 0.235 227 D C 0.799 177.137 176.300 0.063 0.000 1.226 227 D CA 0.053 54.106 54.000 0.088 0.000 0.918 227 D CB 0.214 41.062 40.800 0.080 0.000 1.043 227 D HN 0.514 nan 8.370 nan 0.000 0.506 228 I N 1.483 122.081 120.570 0.046 0.000 2.581 228 I HA 0.022 4.192 4.170 -0.000 0.000 0.285 228 I C 1.177 177.310 176.117 0.027 0.000 1.129 228 I CA -0.211 61.107 61.300 0.030 0.000 1.397 228 I CB 0.262 38.274 38.000 0.020 0.000 1.399 228 I HN 0.432 nan 8.210 nan 0.000 0.537 229 A N 4.625 127.459 122.820 0.024 0.000 2.748 229 A HA -0.199 4.121 4.320 -0.000 0.000 0.297 229 A C 0.884 178.482 177.584 0.022 0.000 1.508 229 A CA 0.809 52.858 52.037 0.020 0.000 0.799 229 A CB -2.159 16.849 19.000 0.015 0.000 1.011 229 A HN 0.944 nan 8.150 nan 0.000 0.500 230 S N -0.892 114.825 115.700 0.028 0.000 2.544 230 S HA 0.299 4.769 4.470 -0.000 0.000 0.290 230 S C 0.836 175.449 174.600 0.022 0.000 1.276 230 S CA 0.354 58.570 58.200 0.027 0.000 1.075 230 S CB 0.870 64.090 63.200 0.033 0.000 0.849 230 S HN 0.530 nan 8.310 nan 0.000 0.494 231 K N 2.364 122.776 120.400 0.019 0.000 2.366 231 K HA 0.041 4.361 4.320 -0.000 0.000 0.198 231 K C 0.779 177.389 176.600 0.016 0.000 1.044 231 K CA 0.615 56.912 56.287 0.016 0.000 0.973 231 K CB -0.177 32.331 32.500 0.014 0.000 0.767 231 K HN 0.899 nan 8.250 nan 0.000 0.475 232 R N -1.301 119.210 120.500 0.018 0.000 3.012 232 R HA 0.171 4.511 4.340 -0.000 0.000 0.287 232 R C -1.329 174.983 176.300 0.021 0.000 0.990 232 R CA -0.875 55.235 56.100 0.018 0.000 0.839 232 R CB 0.501 30.810 30.300 0.015 0.000 1.317 232 R HN -0.019 nan 8.270 nan 0.000 0.518 233 T N -1.992 112.574 114.554 0.020 0.000 2.838 233 T HA 0.837 5.187 4.350 -0.000 0.000 0.292 233 T C 0.565 175.276 174.700 0.018 0.000 1.113 233 T CA -0.300 61.813 62.100 0.022 0.000 1.008 233 T CB 1.403 70.285 68.868 0.024 0.000 1.259 233 T HN 1.779 nan 8.240 nan 0.000 0.520 234 G N 0.697 109.508 108.800 0.019 0.000 2.828 234 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.463 234 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.463 234 G C 0.129 175.039 174.900 0.016 0.000 1.394 234 G CA 0.071 45.181 45.100 0.016 0.000 0.862 234 G HN 0.963 nan 8.290 nan 0.000 0.540 235 R N 0.143 120.652 120.500 0.014 0.000 2.316 235 R HA 0.327 4.667 4.340 -0.000 0.000 0.201 235 R C 1.680 177.987 176.300 0.011 0.000 0.888 235 R CA 0.313 56.421 56.100 0.014 0.000 1.041 235 R CB 0.334 30.642 30.300 0.014 0.000 1.115 235 R HN 0.910 nan 8.270 nan 0.000 0.559 236 G N 0.904 109.710 108.800 0.010 0.000 2.667 236 G HA2 0.383 4.343 3.960 -0.000 0.000 0.250 236 G HA3 0.383 4.343 3.960 -0.000 0.000 0.250 236 G C 0.384 175.289 174.900 0.008 0.000 1.212 236 G CA 0.343 45.448 45.100 0.009 0.000 0.874 236 G HN 0.348 nan 8.290 nan 0.000 0.561 237 G N 0.000 108.804 108.800 0.007 0.000 5.446 237 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 237 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 237 G CA 0.000 45.104 45.100 0.007 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925