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 1vor_1_W DATA FIRST_RESID 1 DATA SEQUENCE MELTAKPRTP KQKLDESMIA AVAYNKENNV SFALDRKAFD RAFRQQSTTG DATA SEQUENCE LFDITVEGGE TFPALVKAVQ MDKRKRAPIH VDFYMVTYGE PVEVSVPVHT DATA SEQUENCE TGRSQGEVQG GLVDIVVHNL QIVAPGPRRI PQELVVDVTK MNIGDHITAG DATA SEQUENCE DIKLPEGCTL AADPELTVVS VLP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.280 176.300 -0.033 0.000 1.140 1 M CA 0.000 55.263 55.300 -0.061 0.000 0.988 1 M CB 0.000 32.546 32.600 -0.089 0.000 1.302 2 E N 0.463 120.661 120.200 -0.004 0.000 2.672 2 E HA 0.570 4.920 4.350 -0.000 0.000 0.235 2 E C -0.432 176.144 176.600 -0.040 0.000 0.906 2 E CA -0.572 55.814 56.400 -0.023 0.000 0.973 2 E CB 1.911 31.601 29.700 -0.016 0.000 1.478 2 E HN 0.105 nan 8.360 nan 0.000 0.430 3 L N -0.684 120.488 121.223 -0.085 0.000 3.944 3 L HA 0.078 4.418 4.340 -0.000 0.000 0.198 3 L C 0.760 177.518 176.870 -0.187 0.000 1.162 3 L CA 1.764 56.496 54.840 -0.179 0.000 1.054 3 L CB -0.858 41.010 42.059 -0.318 0.000 1.673 3 L HN 1.102 nan 8.230 nan 0.000 0.737 4 T N 0.089 114.504 114.554 -0.232 0.000 1.611 4 T HA -0.146 4.204 4.350 -0.000 0.000 0.771 4 T C 0.528 175.205 174.700 -0.039 0.000 0.998 4 T CA 1.439 63.470 62.100 -0.116 0.000 4.060 4 T CB -1.873 66.976 68.868 -0.031 0.000 2.308 4 T HN 2.366 nan 8.240 nan 0.000 0.396 5 A N 0.212 123.085 122.820 0.088 0.000 3.938 5 A HA 0.309 4.629 4.320 -0.000 0.000 0.617 5 A C 0.572 178.363 177.584 0.345 0.000 0.745 5 A CA 2.206 54.353 52.037 0.183 0.000 0.311 5 A CB -1.826 17.285 19.000 0.185 0.000 3.551 5 A HN 2.556 nan 8.150 nan 0.000 0.519 6 K N -1.024 119.506 120.400 0.217 0.000 3.152 6 K HA 0.320 4.640 4.320 -0.000 0.000 0.247 6 K C -2.471 174.131 176.600 0.004 0.000 2.313 6 K CA 0.659 57.014 56.287 0.112 0.000 1.484 6 K CB -0.540 32.011 32.500 0.084 0.000 2.590 6 K HN 0.729 nan 8.250 nan 0.000 0.508 7 P HA -0.174 nan 4.420 nan 0.000 0.202 7 P C -0.849 176.427 177.300 -0.040 0.000 0.963 7 P CA 0.934 64.028 63.100 -0.010 0.000 0.900 7 P CB -0.066 31.637 31.700 0.005 0.000 0.954 8 R N 0.629 121.100 120.500 -0.049 0.000 2.343 8 R HA 0.026 4.366 4.340 -0.000 0.000 0.202 8 R C 1.034 177.306 176.300 -0.046 0.000 1.023 8 R CA 0.731 56.794 56.100 -0.062 0.000 1.084 8 R CB -0.330 29.936 30.300 -0.057 0.000 0.956 8 R HN 0.539 nan 8.270 nan 0.000 0.478 9 T N -3.682 110.852 114.554 -0.034 0.000 2.916 9 T HA 0.350 4.700 4.350 -0.000 0.000 0.292 9 T C -2.646 172.042 174.700 -0.021 0.000 1.055 9 T CA -2.231 59.854 62.100 -0.025 0.000 1.009 9 T CB 2.673 71.531 68.868 -0.017 0.000 1.118 9 T HN -0.295 nan 8.240 nan 0.000 0.497 10 P HA 0.204 nan 4.420 nan 0.000 0.259 10 P C 0.868 178.165 177.300 -0.005 0.000 1.480 10 P CA -0.093 63.001 63.100 -0.011 0.000 0.842 10 P CB 0.050 31.745 31.700 -0.008 0.000 1.513 11 K N 0.109 120.506 120.400 -0.006 0.000 1.974 11 K HA -0.082 4.238 4.320 -0.000 0.000 0.211 11 K C 1.230 177.829 176.600 -0.002 0.000 1.039 11 K CA 1.028 57.313 56.287 -0.003 0.000 0.947 11 K CB -0.579 31.919 32.500 -0.004 0.000 0.735 11 K HN 0.238 nan 8.250 nan 0.000 0.441 12 Q N 1.345 121.145 119.800 -0.001 0.000 3.181 12 Q HA 0.027 4.367 4.340 -0.000 0.000 0.293 12 Q C -0.236 175.767 176.000 0.004 0.000 1.406 12 Q CA 0.258 56.062 55.803 0.001 0.000 1.026 12 Q CB -0.005 28.736 28.738 0.005 0.000 1.630 12 Q HN 0.154 nan 8.270 nan 0.000 0.553 13 K N 1.010 121.413 120.400 0.005 0.000 2.596 13 K HA 0.172 4.492 4.320 -0.000 0.000 0.202 13 K C -0.669 175.940 176.600 0.014 0.000 1.638 13 K CA -0.204 56.091 56.287 0.013 0.000 1.022 13 K CB 1.233 33.737 32.500 0.007 0.000 1.382 13 K HN 0.259 nan 8.250 nan 0.000 0.622 14 L N 1.989 123.216 121.223 0.006 0.000 2.527 14 L HA 0.361 4.701 4.340 -0.000 0.000 0.261 14 L C -1.464 175.406 176.870 -0.000 0.000 1.534 14 L CA 0.164 55.007 54.840 0.006 0.000 0.757 14 L CB 0.861 42.923 42.059 0.006 0.000 0.999 14 L HN 0.035 nan 8.230 nan 0.000 0.517 15 D N 1.218 121.615 120.400 -0.004 0.000 2.411 15 D HA 0.181 4.821 4.640 -0.000 0.000 0.239 15 D C 0.718 177.009 176.300 -0.015 0.000 1.307 15 D CA 0.027 54.022 54.000 -0.008 0.000 0.930 15 D CB 1.991 42.786 40.800 -0.009 0.000 1.395 15 D HN 0.161 nan 8.370 nan 0.000 0.536 16 E N 0.486 120.677 120.200 -0.014 0.000 3.221 16 E HA -0.230 4.120 4.350 -0.000 0.000 0.410 16 E C -0.513 176.069 176.600 -0.030 0.000 1.531 16 E CA 1.134 57.522 56.400 -0.020 0.000 1.285 16 E CB -1.003 28.684 29.700 -0.022 0.000 1.542 16 E HN 0.335 nan 8.360 nan 0.000 0.482 17 S N 1.858 117.530 115.700 -0.047 0.000 2.410 17 S HA 0.563 5.033 4.470 -0.000 0.000 0.304 17 S C 0.444 174.984 174.600 -0.101 0.000 1.095 17 S CA 0.210 58.364 58.200 -0.077 0.000 1.089 17 S CB 0.694 63.837 63.200 -0.095 0.000 0.968 17 S HN 0.420 nan 8.310 nan 0.000 0.480 18 M N 2.647 122.188 119.600 -0.098 0.000 3.069 18 M HA 0.503 4.983 4.480 -0.000 0.000 0.481 18 M C -1.423 174.851 176.300 -0.042 0.000 1.910 18 M CA -0.428 54.815 55.300 -0.094 0.000 0.829 18 M CB 0.032 32.603 32.600 -0.047 0.000 3.388 18 M HN 0.507 nan 8.290 nan 0.000 0.512 19 I N -0.918 119.661 120.570 0.014 0.000 2.586 19 I HA 0.832 5.002 4.170 -0.000 0.000 0.305 19 I C 0.513 176.697 176.117 0.110 0.000 0.683 19 I CA 2.418 63.769 61.300 0.085 0.000 2.888 19 I CB 0.758 38.843 38.000 0.142 0.000 1.592 19 I HN 1.211 nan 8.210 nan 0.000 0.512 20 A N 0.534 123.435 122.820 0.135 0.000 3.134 20 A HA 0.707 5.027 4.320 -0.000 0.000 0.200 20 A C 0.749 178.333 177.584 0.001 0.000 1.506 20 A CA 1.072 53.130 52.037 0.034 0.000 1.391 20 A CB -1.122 17.865 19.000 -0.021 0.000 1.156 20 A HN 2.188 nan 8.150 nan 0.000 0.432 21 A N -1.632 121.266 122.820 0.131 0.000 2.435 21 A HA 0.283 4.603 4.320 -0.000 0.000 0.686 21 A C -0.009 177.577 177.584 0.003 0.000 0.139 21 A CA 0.829 52.980 52.037 0.191 0.000 0.032 21 A CB -1.485 17.664 19.000 0.248 0.000 3.974 21 A HN 2.206 nan 8.150 nan 0.000 0.548 22 V N 1.880 121.916 119.914 0.204 0.000 2.925 22 V HA 0.973 5.093 4.120 -0.000 0.000 0.311 22 V C 0.119 176.356 176.094 0.239 0.000 1.104 22 V CA 0.477 62.859 62.300 0.137 0.000 0.954 22 V CB 1.921 33.862 31.823 0.197 0.000 1.022 22 V HN 2.764 nan 8.190 nan 0.000 0.427 23 A N 4.592 127.446 122.820 0.056 0.000 2.547 23 A HA 0.833 5.153 4.320 -0.000 0.000 0.297 23 A C -1.590 175.864 177.584 -0.218 0.000 1.056 23 A CA -0.221 51.853 52.037 0.061 0.000 0.688 23 A CB 1.501 20.574 19.000 0.122 0.000 1.282 23 A HN 1.022 nan 8.150 nan 0.000 0.400 24 Y N 1.070 121.420 120.300 0.082 0.000 2.830 24 Y HA 0.157 4.707 4.550 -0.000 0.000 0.248 24 Y C 0.671 176.584 175.900 0.023 0.000 1.119 24 Y CA -0.665 57.497 58.100 0.103 0.000 1.164 24 Y CB 0.288 38.860 38.460 0.187 0.000 1.237 24 Y HN 0.835 nan 8.280 nan 0.000 0.598 25 N N 0.956 119.580 118.700 -0.126 0.000 2.237 25 N HA -0.064 4.676 4.740 -0.000 0.000 0.222 25 N C 0.104 175.421 175.510 -0.322 0.000 1.311 25 N CA -0.130 52.621 53.050 -0.499 0.000 0.880 25 N CB 0.421 38.514 38.487 -0.657 0.000 1.106 25 N HN 0.024 nan 8.380 nan 0.000 0.435 26 K N 1.943 122.109 120.400 -0.390 0.000 2.367 26 K HA -0.146 4.174 4.320 -0.000 0.000 0.275 26 K C -0.744 175.817 176.600 -0.064 0.000 1.125 26 K CA 0.585 56.775 56.287 -0.161 0.000 1.133 26 K CB -0.656 31.767 32.500 -0.128 0.000 0.875 26 K HN 0.496 nan 8.250 nan 0.000 0.467 27 E N 2.205 122.397 120.200 -0.013 0.000 2.246 27 E HA -0.309 4.041 4.350 -0.000 0.000 0.211 27 E C -1.043 175.562 176.600 0.009 0.000 1.278 27 E CA 0.738 57.145 56.400 0.013 0.000 0.694 27 E CB -1.418 28.298 29.700 0.027 0.000 1.166 27 E HN 0.732 nan 8.360 nan 0.000 0.370 28 N N 0.506 119.194 118.700 -0.020 0.000 3.111 28 N HA 0.121 4.861 4.740 -0.000 0.000 0.200 28 N C -0.734 174.713 175.510 -0.105 0.000 1.464 28 N CA -0.071 52.964 53.050 -0.025 0.000 0.758 28 N CB 0.475 38.960 38.487 -0.003 0.000 1.548 28 N HN 0.280 nan 8.380 nan 0.000 0.595 29 N N 0.999 119.591 118.700 -0.180 0.000 1.827 29 N HA 0.429 5.169 4.740 -0.000 0.000 0.242 29 N C -0.585 174.653 175.510 -0.453 0.000 1.168 29 N CA 0.522 53.316 53.050 -0.428 0.000 0.976 29 N CB 0.269 38.533 38.487 -0.372 0.000 1.324 29 N HN 0.021 nan 8.380 nan 0.000 0.418 30 V N -0.439 119.212 119.914 -0.439 0.000 3.780 30 V HA -0.232 3.888 4.120 -0.000 0.000 0.538 30 V C -0.509 175.277 176.094 -0.514 0.000 0.682 30 V CA 0.673 62.688 62.300 -0.476 0.000 2.101 30 V CB -1.003 30.441 31.823 -0.633 0.000 2.498 30 V HN 0.646 nan 8.190 nan 0.000 0.519 31 S N 1.085 116.502 115.700 -0.471 0.000 2.653 31 S HA 0.713 5.183 4.470 -0.000 0.000 0.272 31 S C -0.270 174.169 174.600 -0.268 0.000 1.221 31 S CA -0.647 57.366 58.200 -0.311 0.000 1.149 31 S CB 0.092 63.175 63.200 -0.195 0.000 1.029 31 S HN 0.550 nan 8.310 nan 0.000 0.481 32 F N 2.964 122.913 119.950 -0.002 0.000 2.119 32 F HA 0.687 5.214 4.527 -0.000 0.000 0.187 32 F C 1.727 177.540 175.800 0.021 0.000 0.689 32 F CA 0.826 58.838 58.000 0.020 0.000 1.117 32 F CB -0.331 38.699 39.000 0.050 0.000 2.200 32 F HN 0.649 nan 8.300 nan 0.000 0.659 33 A N -1.698 121.304 122.820 0.303 0.000 1.950 33 A HA 0.531 4.851 4.320 -0.000 0.000 0.132 33 A C -0.728 176.939 177.584 0.137 0.000 1.544 33 A CA 0.053 52.188 52.037 0.164 0.000 2.723 33 A CB -0.248 18.815 19.000 0.104 0.000 2.842 33 A HN 0.539 nan 8.150 nan 0.000 1.249 34 L N -0.002 121.269 121.223 0.080 0.000 0.584 34 L HA -0.144 4.196 4.340 -0.000 0.000 0.356 34 L C -0.755 176.017 176.870 -0.164 0.000 0.987 34 L CA 0.016 54.882 54.840 0.043 0.000 1.223 34 L CB -0.691 41.508 42.059 0.233 0.000 0.010 34 L HN 0.805 nan 8.230 nan 0.000 0.091 35 D N 0.708 120.890 120.400 -0.363 0.000 2.132 35 D HA 0.297 4.937 4.640 -0.000 0.000 0.265 35 D C 0.554 176.114 176.300 -1.234 0.000 1.194 35 D CA 0.115 53.759 54.000 -0.593 0.000 0.988 35 D CB 0.176 40.713 40.800 -0.438 0.000 1.167 35 D HN 0.489 nan 8.370 nan 0.000 0.517 36 R N -0.079 119.778 120.500 -1.072 0.000 3.021 36 R HA 0.073 4.413 4.340 -0.000 0.000 0.206 36 R C -0.063 176.073 176.300 -0.273 0.000 1.593 36 R CA -0.170 55.421 56.100 -0.848 0.000 1.243 36 R CB 0.275 30.386 30.300 -0.315 0.000 1.573 36 R HN 0.319 nan 8.270 nan 0.000 0.640 37 K N 0.672 121.036 120.400 -0.060 0.000 2.786 37 K HA 0.356 4.676 4.320 -0.000 0.000 0.224 37 K C 0.558 177.316 176.600 0.263 0.000 1.089 37 K CA 0.693 57.056 56.287 0.127 0.000 1.162 37 K CB 0.307 32.891 32.500 0.141 0.000 1.585 37 K HN 0.243 nan 8.250 nan 0.000 0.466 38 A N 1.368 124.396 122.820 0.347 0.000 3.019 38 A HA 0.280 4.600 4.320 -0.000 0.000 0.262 38 A C -0.899 176.780 177.584 0.159 0.000 1.509 38 A CA -0.275 51.872 52.037 0.183 0.000 1.159 38 A CB -0.808 18.238 19.000 0.077 0.000 1.042 38 A HN 0.311 nan 8.150 nan 0.000 0.641 39 F N 0.556 120.506 119.950 -0.001 0.000 2.387 39 F HA 0.385 4.912 4.527 -0.000 0.000 0.332 39 F C 0.434 176.239 175.800 0.008 0.000 1.174 39 F CA -0.696 57.302 58.000 -0.003 0.000 1.257 39 F CB 0.746 39.742 39.000 -0.007 0.000 1.569 39 F HN 0.345 nan 8.300 nan 0.000 0.554 40 D N 0.407 120.865 120.400 0.097 0.000 4.559 40 D HA 0.009 4.649 4.640 -0.000 0.000 0.212 40 D C 0.623 176.952 176.300 0.049 0.000 1.399 40 D CA 0.093 54.142 54.000 0.083 0.000 0.822 40 D CB -0.117 40.739 40.800 0.092 0.000 1.402 40 D HN 0.227 nan 8.370 nan 0.000 0.901 41 R N -0.052 120.453 120.500 0.009 0.000 2.552 41 R HA 0.601 4.941 4.340 -0.000 0.000 0.314 41 R C 1.080 177.389 176.300 0.015 0.000 1.041 41 R CA 0.630 56.728 56.100 -0.004 0.000 1.076 41 R CB 0.157 30.432 30.300 -0.043 0.000 1.290 41 R HN 0.164 nan 8.270 nan 0.000 0.563 42 A N 0.136 122.986 122.820 0.051 0.000 2.260 42 A HA 0.030 4.350 4.320 -0.000 0.000 0.208 42 A C 0.099 177.766 177.584 0.138 0.000 1.588 42 A CA 0.208 52.303 52.037 0.097 0.000 0.600 42 A CB -0.557 18.515 19.000 0.120 0.000 1.142 42 A HN 0.304 nan 8.150 nan 0.000 0.494 43 F N 1.278 121.236 119.950 0.013 0.000 2.613 43 F HA 0.342 4.869 4.527 -0.000 0.000 0.341 43 F C 1.263 177.062 175.800 -0.001 0.000 1.288 43 F CA 0.233 58.236 58.000 0.005 0.000 1.103 43 F CB -0.128 38.879 39.000 0.011 0.000 1.423 43 F HN 0.309 nan 8.300 nan 0.000 0.651 44 R N 1.624 122.006 120.500 -0.197 0.000 4.897 44 R HA 0.123 4.463 4.340 -0.000 0.000 0.090 44 R C -0.635 175.533 176.300 -0.221 0.000 0.661 44 R CA -0.204 55.791 56.100 -0.174 0.000 1.205 44 R CB 0.537 30.803 30.300 -0.057 0.000 1.492 44 R HN 0.421 nan 8.270 nan 0.000 0.398 45 Q N 0.570 120.287 119.800 -0.138 0.000 3.405 45 Q HA 0.079 4.419 4.340 -0.000 0.000 0.184 45 Q C -1.566 174.405 176.000 -0.049 0.000 0.784 45 Q CA 0.158 55.895 55.803 -0.111 0.000 0.963 45 Q CB 1.005 29.693 28.738 -0.084 0.000 1.539 45 Q HN 0.248 nan 8.270 nan 0.000 0.486 46 Q N -0.011 119.765 119.800 -0.041 0.000 1.256 46 Q HA 0.064 4.404 4.340 -0.000 0.000 0.123 46 Q C -1.080 174.932 176.000 0.019 0.000 0.737 46 Q CA 0.539 56.341 55.803 -0.002 0.000 0.597 46 Q CB 0.126 28.882 28.738 0.030 0.000 1.080 46 Q HN 0.368 nan 8.270 nan 0.000 0.317 47 S N 0.622 116.330 115.700 0.014 0.000 3.355 47 S HA 0.197 4.667 4.470 -0.000 0.000 0.293 47 S C 0.455 175.088 174.600 0.055 0.000 1.197 47 S CA 1.328 59.575 58.200 0.078 0.000 1.117 47 S CB -0.751 62.520 63.200 0.118 0.000 1.587 47 S HN 0.471 nan 8.310 nan 0.000 0.536 48 T N 1.618 116.204 114.554 0.054 0.000 8.985 48 T HA -0.200 4.150 4.350 -0.000 0.000 0.339 48 T C 0.523 175.216 174.700 -0.012 0.000 1.929 48 T CA 1.970 64.087 62.100 0.028 0.000 2.929 48 T CB -2.009 66.876 68.868 0.028 0.000 2.454 48 T HN 0.687 nan 8.240 nan 0.000 1.140 49 T N 2.836 117.377 114.554 -0.022 0.000 2.771 49 T HA 0.454 4.804 4.350 -0.000 0.000 0.277 49 T C 0.948 175.590 174.700 -0.097 0.000 0.919 49 T CA 0.705 62.774 62.100 -0.053 0.000 1.163 49 T CB 0.118 68.955 68.868 -0.053 0.000 0.876 49 T HN 1.257 nan 8.240 nan 0.000 0.545 50 G N 2.615 111.340 108.800 -0.126 0.000 2.781 50 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.683 50 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.683 50 G C -0.744 174.020 174.900 -0.226 0.000 1.390 50 G CA -0.542 44.420 45.100 -0.229 0.000 0.850 50 G HN 1.329 nan 8.290 nan 0.000 0.557 51 L N -3.068 117.964 121.223 -0.318 0.000 2.666 51 L HA 0.674 5.014 4.340 -0.000 0.000 0.258 51 L C 0.017 176.777 176.870 -0.184 0.000 0.991 51 L CA -1.268 53.469 54.840 -0.173 0.000 0.916 51 L CB 0.390 42.417 42.059 -0.054 0.000 1.199 51 L HN 0.450 nan 8.230 nan 0.000 0.439 52 F N 1.704 121.678 119.950 0.039 0.000 2.192 52 F HA 0.410 4.937 4.527 -0.000 0.000 0.187 52 F C 1.386 177.213 175.800 0.044 0.000 0.671 52 F CA 0.534 58.550 58.000 0.028 0.000 1.101 52 F CB 0.085 39.090 39.000 0.008 0.000 2.219 52 F HN 0.752 nan 8.300 nan 0.000 0.677 53 D N -1.781 118.795 120.400 0.294 0.000 2.989 53 D HA 0.356 4.996 4.640 -0.000 0.000 0.284 53 D C -0.122 176.249 176.300 0.119 0.000 1.212 53 D CA -0.171 53.927 54.000 0.164 0.000 1.055 53 D CB 1.835 42.697 40.800 0.104 0.000 1.351 53 D HN 0.375 nan 8.370 nan 0.000 0.611 54 I N -1.916 118.696 120.570 0.070 0.000 5.362 54 I HA 0.023 4.193 4.170 -0.000 0.000 0.359 54 I C -0.860 175.255 176.117 -0.004 0.000 1.172 54 I CA 0.711 62.031 61.300 0.033 0.000 1.577 54 I CB 0.481 38.520 38.000 0.066 0.000 1.845 54 I HN 0.577 nan 8.210 nan 0.000 0.632 55 T N 1.272 115.821 114.554 -0.009 0.000 3.102 55 T HA -0.088 4.262 4.350 -0.000 0.000 0.447 55 T C -0.037 174.635 174.700 -0.047 0.000 0.772 55 T CA 0.692 62.773 62.100 -0.033 0.000 2.328 55 T CB -1.759 67.090 68.868 -0.033 0.000 1.672 55 T HN 0.157 nan 8.240 nan 0.000 0.625 56 V N 1.888 121.770 119.914 -0.054 0.000 2.881 56 V HA 0.176 4.296 4.120 -0.000 0.000 0.303 56 V C 1.276 177.319 176.094 -0.085 0.000 1.070 56 V CA -0.532 61.708 62.300 -0.099 0.000 1.074 56 V CB 1.434 33.201 31.823 -0.093 0.000 1.012 56 V HN 0.764 nan 8.190 nan 0.000 0.482 57 E N 2.164 122.298 120.200 -0.110 0.000 2.175 57 E HA 0.272 4.622 4.350 -0.000 0.000 0.247 57 E C 0.962 177.550 176.600 -0.019 0.000 1.259 57 E CA 0.864 57.230 56.400 -0.057 0.000 0.969 57 E CB -0.722 28.948 29.700 -0.051 0.000 1.051 57 E HN 0.932 nan 8.360 nan 0.000 0.448 58 G N 2.782 111.572 108.800 -0.016 0.000 2.261 58 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.228 58 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.228 58 G C 0.281 175.175 174.900 -0.010 0.000 2.090 58 G CA -0.397 44.702 45.100 -0.002 0.000 1.588 58 G HN 0.828 nan 8.290 nan 0.000 0.520 59 G N -0.472 108.326 108.800 -0.005 0.000 2.569 59 G HA2 0.772 4.732 3.960 -0.000 0.000 0.300 59 G HA3 0.772 4.732 3.960 -0.000 0.000 0.300 59 G C -0.267 174.587 174.900 -0.076 0.000 1.269 59 G CA 1.045 46.128 45.100 -0.028 0.000 0.959 59 G HN 1.311 nan 8.290 nan 0.000 0.478 60 E N -1.769 118.345 120.200 -0.144 0.000 8.077 60 E HA -0.133 4.217 4.350 -0.000 0.000 0.162 60 E C -0.448 175.942 176.600 -0.350 0.000 1.458 60 E CA 1.170 57.377 56.400 -0.321 0.000 2.527 60 E CB -0.852 28.513 29.700 -0.558 0.000 1.500 60 E HN 0.682 nan 8.360 nan 0.000 0.455 61 T N 0.579 114.788 114.554 -0.575 0.000 3.842 61 T HA 0.504 4.854 4.350 -0.000 0.000 0.336 61 T C -1.447 172.994 174.700 -0.430 0.000 0.900 61 T CA -0.618 61.271 62.100 -0.352 0.000 1.022 61 T CB 0.084 68.848 68.868 -0.173 0.000 1.068 61 T HN 0.304 nan 8.240 nan 0.000 0.464 62 F N 3.369 123.350 119.950 0.052 0.000 2.427 62 F HA 0.447 4.974 4.527 -0.000 0.000 0.348 62 F C -1.607 174.246 175.800 0.087 0.000 1.125 62 F CA -2.267 55.765 58.000 0.054 0.000 0.989 62 F CB 1.347 40.379 39.000 0.053 0.000 1.165 62 F HN 0.305 nan 8.300 nan 0.000 0.442 63 P HA -0.046 nan 4.420 nan 0.000 0.210 63 P C 0.118 177.543 177.300 0.209 0.000 1.189 63 P CA 1.803 65.009 63.100 0.178 0.000 0.920 63 P CB -0.047 31.717 31.700 0.107 0.000 0.782 64 A N -2.927 119.980 122.820 0.146 0.000 6.848 64 A HA -0.125 4.195 4.320 -0.000 0.000 0.247 64 A C 0.008 177.680 177.584 0.147 0.000 2.199 64 A CA 0.463 52.558 52.037 0.096 0.000 0.681 64 A CB -1.542 17.480 19.000 0.037 0.000 1.069 64 A HN 0.128 nan 8.150 nan 0.000 0.381 65 L N -1.830 119.482 121.223 0.149 0.000 2.876 65 L HA 0.605 4.945 4.340 -0.000 0.000 0.227 65 L C 2.179 179.242 176.870 0.322 0.000 2.036 65 L CA 0.685 55.628 54.840 0.173 0.000 2.532 65 L CB -0.040 42.067 42.059 0.080 0.000 2.567 65 L HN 1.442 nan 8.230 nan 0.000 0.601 66 V N -2.338 117.726 119.914 0.251 0.000 3.379 66 V HA 0.285 4.405 4.120 -0.000 0.000 0.249 66 V C 0.732 177.010 176.094 0.307 0.000 1.184 66 V CA 0.310 62.781 62.300 0.285 0.000 1.106 66 V CB -0.129 31.804 31.823 0.184 0.000 0.826 66 V HN 0.816 nan 8.190 nan 0.000 0.465 67 K N 1.030 121.593 120.400 0.271 0.000 4.868 67 K HA -0.104 4.216 4.320 -0.000 0.000 0.324 67 K C 0.339 177.046 176.600 0.179 0.000 0.971 67 K CA 0.320 56.778 56.287 0.286 0.000 1.034 67 K CB -1.497 31.184 32.500 0.300 0.000 1.672 67 K HN 2.134 nan 8.250 nan 0.000 0.426 68 A N 0.021 122.927 122.820 0.145 0.000 6.182 68 A HA -0.207 4.113 4.320 -0.000 0.000 0.285 68 A C 0.019 177.643 177.584 0.066 0.000 1.979 68 A CA 0.903 52.989 52.037 0.083 0.000 0.740 68 A CB -0.806 18.221 19.000 0.046 0.000 1.172 68 A HN 1.155 nan 8.150 nan 0.000 0.388 69 V N -1.676 118.234 119.914 -0.007 0.000 3.158 69 V HA 0.828 4.948 4.120 -0.000 0.000 0.311 69 V C 0.828 176.890 176.094 -0.054 0.000 1.181 69 V CA 0.350 62.633 62.300 -0.027 0.000 1.054 69 V CB 1.742 33.487 31.823 -0.130 0.000 1.085 69 V HN 1.313 nan 8.190 nan 0.000 0.446 70 Q N -0.333 119.440 119.800 -0.045 0.000 1.786 70 Q HA 0.109 4.449 4.340 -0.000 0.000 0.175 70 Q C 0.809 176.792 176.000 -0.028 0.000 0.661 70 Q CA 0.484 56.261 55.803 -0.044 0.000 0.747 70 Q CB 0.399 29.112 28.738 -0.042 0.000 1.206 70 Q HN 0.732 nan 8.270 nan 0.000 0.386 71 M N 1.346 120.942 119.600 -0.007 0.000 7.319 71 M HA -0.244 4.236 4.480 -0.000 0.000 0.313 71 M C -1.063 175.239 176.300 0.005 0.000 0.480 71 M CA 2.611 57.917 55.300 0.010 0.000 1.311 71 M CB -1.214 31.394 32.600 0.014 0.000 0.421 71 M HN 0.488 nan 8.290 nan 0.000 0.852 72 D N 0.678 121.083 120.400 0.007 0.000 2.819 72 D HA 0.313 4.953 4.640 -0.000 0.000 0.232 72 D C -1.357 174.944 176.300 0.003 0.000 1.160 72 D CA -0.450 53.554 54.000 0.007 0.000 0.858 72 D CB 1.348 42.157 40.800 0.014 0.000 1.610 72 D HN 0.655 nan 8.370 nan 0.000 0.481 73 K N 3.491 123.892 120.400 0.001 0.000 2.416 73 K HA 0.027 4.347 4.320 -0.000 0.000 0.283 73 K C 1.003 177.604 176.600 0.001 0.000 1.037 73 K CA -0.076 56.210 56.287 -0.002 0.000 0.995 73 K CB 0.687 33.185 32.500 -0.002 0.000 0.938 73 K HN 0.552 nan 8.250 nan 0.000 0.475 74 R N 1.597 122.097 120.500 -0.000 0.000 1.207 74 R HA -0.224 4.117 4.340 -0.000 0.000 0.017 74 R C 0.258 176.561 176.300 0.006 0.000 0.961 74 R CA 2.230 58.331 56.100 0.002 0.000 1.977 74 R CB -1.322 28.979 30.300 0.002 0.000 0.138 74 R HN 0.844 nan 8.270 nan 0.000 0.729 75 K N 0.829 121.233 120.400 0.007 0.000 2.867 75 K HA 0.018 4.338 4.320 -0.000 0.000 0.318 75 K C 1.304 177.912 176.600 0.014 0.000 1.081 75 K CA 1.431 57.724 56.287 0.010 0.000 1.275 75 K CB -0.231 32.275 32.500 0.010 0.000 1.472 75 K HN 0.682 nan 8.250 nan 0.000 0.514 76 R N -1.329 119.181 120.500 0.016 0.000 2.471 76 R HA 0.347 4.687 4.340 -0.000 0.000 0.367 76 R C -0.671 175.643 176.300 0.024 0.000 0.799 76 R CA -0.115 55.998 56.100 0.021 0.000 1.055 76 R CB 0.036 30.350 30.300 0.024 0.000 1.704 76 R HN 0.212 nan 8.270 nan 0.000 0.531 77 A N 3.264 126.096 122.820 0.020 0.000 2.880 77 A HA 0.404 4.724 4.320 -0.000 0.000 0.328 77 A C -2.194 175.404 177.584 0.024 0.000 1.440 77 A CA -1.793 50.257 52.037 0.021 0.000 1.068 77 A CB 0.064 19.074 19.000 0.016 0.000 1.163 77 A HN 0.138 nan 8.150 nan 0.000 0.510 78 P HA -0.073 nan 4.420 nan 0.000 0.247 78 P C 0.091 177.409 177.300 0.030 0.000 1.141 78 P CA 0.544 63.659 63.100 0.025 0.000 0.858 78 P CB -0.001 31.719 31.700 0.032 0.000 0.804 79 I N 2.900 123.487 120.570 0.029 0.000 3.060 79 I HA 0.019 4.189 4.170 -0.000 0.000 0.285 79 I C 1.659 177.816 176.117 0.066 0.000 1.190 79 I CA -0.392 60.940 61.300 0.053 0.000 1.363 79 I CB -0.604 37.423 38.000 0.046 0.000 1.396 79 I HN 0.481 nan 8.210 nan 0.000 0.607 80 H N 3.712 122.804 119.070 0.036 0.000 3.157 80 H HA 0.035 4.591 4.556 -0.000 0.000 0.299 80 H C 0.144 175.501 175.328 0.048 0.000 0.961 80 H CA 0.167 56.245 56.048 0.049 0.000 1.428 80 H CB 1.028 30.822 29.762 0.053 0.000 1.459 80 H HN 0.308 nan 8.280 nan 0.000 0.566 81 V N 5.357 124.825 119.914 -0.744 0.000 2.355 81 V HA 0.062 4.182 4.120 -0.000 0.000 0.224 81 V C 0.487 176.335 176.094 -0.410 0.000 1.073 81 V CA 1.001 63.021 62.300 -0.466 0.000 1.059 81 V CB -0.113 31.555 31.823 -0.258 0.000 0.678 81 V HN 0.791 nan 8.190 nan 0.000 0.479 82 D N -3.160 117.042 120.400 -0.330 0.000 2.940 82 D HA 0.367 5.007 4.640 -0.000 0.000 0.304 82 D C -1.964 174.474 176.300 0.231 0.000 1.255 82 D CA -0.306 53.726 54.000 0.052 0.000 0.734 82 D CB 1.690 42.502 40.800 0.019 0.000 1.261 82 D HN 0.111 nan 8.370 nan 0.000 0.436 83 F N 1.845 121.844 119.950 0.082 0.000 3.348 83 F HA 0.338 4.865 4.527 -0.000 0.000 0.367 83 F C -2.030 173.873 175.800 0.171 0.000 1.214 83 F CA -0.571 57.509 58.000 0.132 0.000 1.323 83 F CB 0.084 39.185 39.000 0.169 0.000 1.721 83 F HN 0.200 nan 8.300 nan 0.000 0.733 84 Y N 5.641 125.776 120.300 -0.275 0.000 2.336 84 Y HA 0.658 5.208 4.550 -0.000 0.000 0.331 84 Y C 0.132 175.640 175.900 -0.652 0.000 1.211 84 Y CA -0.010 57.910 58.100 -0.299 0.000 1.346 84 Y CB 1.176 39.571 38.460 -0.110 0.000 1.271 84 Y HN 0.546 nan 8.280 nan 0.000 0.538 85 M N 3.629 123.193 119.600 -0.059 0.000 2.182 85 M HA 0.218 4.698 4.480 -0.000 0.000 0.266 85 M C -1.113 175.138 176.300 -0.081 0.000 0.989 85 M CA -0.997 54.177 55.300 -0.210 0.000 1.003 85 M CB 1.542 33.929 32.600 -0.354 0.000 1.812 85 M HN 0.341 nan 8.290 nan 0.000 0.472 86 V N 0.795 120.670 119.914 -0.066 0.000 2.459 86 V HA 0.255 4.375 4.120 -0.000 0.000 0.255 86 V C 0.227 176.257 176.094 -0.106 0.000 1.015 86 V CA 0.623 62.896 62.300 -0.045 0.000 1.163 86 V CB -0.913 30.891 31.823 -0.032 0.000 1.109 86 V HN 1.021 nan 8.190 nan 0.000 0.473 87 T N 3.860 118.285 114.554 -0.216 0.000 3.795 87 T HA 0.417 4.767 4.350 -0.000 0.000 0.215 87 T C -1.363 172.991 174.700 -0.577 0.000 0.588 87 T CA -0.244 61.654 62.100 -0.335 0.000 1.174 87 T CB -0.414 68.165 68.868 -0.482 0.000 1.136 87 T HN 0.666 nan 8.240 nan 0.000 0.538 88 Y N 0.248 120.536 120.300 -0.020 0.000 2.519 88 Y HA 0.555 5.105 4.550 -0.000 0.000 0.336 88 Y C 1.332 177.232 175.900 0.000 0.000 1.089 88 Y CA -0.346 57.753 58.100 -0.001 0.000 1.025 88 Y CB 1.420 39.893 38.460 0.022 0.000 1.318 88 Y HN 0.340 nan 8.280 nan 0.000 0.452 89 G N 1.024 109.908 108.800 0.140 0.000 2.649 89 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.220 89 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.220 89 G C 0.364 175.300 174.900 0.060 0.000 1.189 89 G CA 1.725 46.871 45.100 0.078 0.000 0.777 89 G HN 0.608 nan 8.290 nan 0.000 0.602 90 E N 0.452 120.607 120.200 -0.075 0.000 3.428 90 E HA 0.217 4.567 4.350 -0.000 0.000 0.286 90 E C -1.929 174.633 176.600 -0.063 0.000 1.204 90 E CA -1.042 55.329 56.400 -0.049 0.000 1.015 90 E CB 0.813 30.499 29.700 -0.023 0.000 1.370 90 E HN 0.412 nan 8.360 nan 0.000 0.391 91 P HA 0.268 nan 4.420 nan 0.000 0.302 91 P C 0.182 177.496 177.300 0.025 0.000 1.301 91 P CA -0.323 62.737 63.100 -0.067 0.000 0.745 91 P CB 0.689 32.303 31.700 -0.145 0.000 1.331 92 V N -5.268 114.670 119.914 0.041 0.000 5.071 92 V HA 0.528 4.648 4.120 -0.000 0.000 0.300 92 V C -0.382 175.786 176.094 0.124 0.000 1.520 92 V CA -0.602 61.737 62.300 0.065 0.000 0.822 92 V CB -0.459 31.373 31.823 0.015 0.000 1.318 92 V HN 0.815 nan 8.190 nan 0.000 0.446 93 E N -0.876 119.369 120.200 0.075 0.000 6.822 93 E HA -0.081 4.269 4.350 -0.000 0.000 0.220 93 E C -1.182 175.500 176.600 0.137 0.000 1.203 93 E CA 0.287 56.738 56.400 0.084 0.000 1.484 93 E CB -0.469 29.262 29.700 0.052 0.000 0.945 93 E HN 0.788 nan 8.360 nan 0.000 0.289 94 V N 3.004 122.966 119.914 0.080 0.000 2.919 94 V HA 0.567 4.687 4.120 -0.000 0.000 0.316 94 V C 0.261 176.390 176.094 0.057 0.000 1.077 94 V CA -0.064 62.275 62.300 0.065 0.000 0.977 94 V CB 2.004 33.846 31.823 0.031 0.000 1.039 94 V HN 0.534 nan 8.190 nan 0.000 0.441 95 S N 1.951 117.687 115.700 0.060 0.000 2.252 95 S HA 0.436 4.906 4.470 -0.000 0.000 0.180 95 S C -0.666 173.974 174.600 0.066 0.000 1.534 95 S CA -0.358 57.878 58.200 0.061 0.000 1.141 95 S CB 0.128 63.379 63.200 0.084 0.000 1.122 95 S HN 0.502 nan 8.310 nan 0.000 0.475 96 V N 6.887 126.832 119.914 0.052 0.000 2.326 96 V HA 0.307 4.427 4.120 -0.000 0.000 0.254 96 V C -0.943 175.186 176.094 0.059 0.000 1.022 96 V CA -1.387 60.946 62.300 0.055 0.000 1.074 96 V CB 0.585 32.429 31.823 0.035 0.000 1.305 96 V HN 0.592 nan 8.190 nan 0.000 0.506 97 P HA -0.254 nan 4.420 nan 0.000 0.225 97 P C 0.481 177.851 177.300 0.116 0.000 1.154 97 P CA 1.675 64.840 63.100 0.108 0.000 0.933 97 P CB 0.157 31.988 31.700 0.218 0.000 0.790 98 V N -0.453 119.534 119.914 0.121 0.000 3.585 98 V HA -0.196 3.924 4.120 -0.000 0.000 0.489 98 V C 0.615 176.819 176.094 0.183 0.000 0.682 98 V CA 0.774 63.141 62.300 0.111 0.000 2.013 98 V CB -2.363 29.491 31.823 0.052 0.000 2.442 98 V HN 0.543 nan 8.190 nan 0.000 0.504 99 H N 3.375 122.483 119.070 0.063 0.000 3.039 99 H HA 0.894 5.450 4.556 -0.000 0.000 0.234 99 H C 0.602 175.956 175.328 0.043 0.000 1.570 99 H CA 0.425 56.515 56.048 0.071 0.000 1.674 99 H CB 1.840 31.645 29.762 0.073 0.000 1.538 99 H HN 1.029 nan 8.280 nan 0.000 0.963 100 T N -0.727 113.615 114.554 -0.353 0.000 3.293 100 T HA 0.543 4.893 4.350 -0.000 0.000 0.320 100 T C -1.398 173.193 174.700 -0.181 0.000 0.995 100 T CA -0.868 61.087 62.100 -0.243 0.000 1.041 100 T CB 0.662 69.373 68.868 -0.261 0.000 1.058 100 T HN 0.531 nan 8.240 nan 0.000 0.453 101 T N 1.827 116.370 114.554 -0.019 0.000 3.105 101 T HA 0.852 5.202 4.350 -0.000 0.000 0.321 101 T C 0.156 174.871 174.700 0.025 0.000 1.135 101 T CA 0.009 62.132 62.100 0.039 0.000 1.053 101 T CB 1.379 70.325 68.868 0.129 0.000 1.133 101 T HN 1.727 nan 8.240 nan 0.000 0.463 102 G N 1.510 110.322 108.800 0.019 0.000 2.315 102 G HA2 0.075 4.035 3.960 -0.000 0.000 0.296 102 G HA3 0.075 4.035 3.960 -0.000 0.000 0.296 102 G C -0.122 174.782 174.900 0.008 0.000 1.289 102 G CA -0.535 44.573 45.100 0.014 0.000 0.996 102 G HN 0.690 nan 8.290 nan 0.000 0.487 103 R N 0.188 120.692 120.500 0.007 0.000 2.297 103 R HA 0.357 4.697 4.340 -0.000 0.000 0.197 103 R C 0.990 177.292 176.300 0.002 0.000 0.943 103 R CA 1.283 57.386 56.100 0.005 0.000 1.038 103 R CB -0.450 29.854 30.300 0.006 0.000 0.957 103 R HN 1.771 nan 8.270 nan 0.000 0.484 104 S N 1.270 116.970 115.700 0.001 0.000 3.516 104 S HA -0.150 4.320 4.470 -0.000 0.000 0.562 104 S C -0.387 174.214 174.600 0.001 0.000 0.655 104 S CA 0.194 58.393 58.200 -0.002 0.000 1.400 104 S CB -0.563 62.634 63.200 -0.005 0.000 0.946 104 S HN 0.569 nan 8.310 nan 0.000 0.871 105 Q N 2.922 122.724 119.800 0.004 0.000 3.254 105 Q HA 0.310 4.650 4.340 -0.000 0.000 0.315 105 Q C 1.539 177.543 176.000 0.006 0.000 1.405 105 Q CA 0.354 56.161 55.803 0.006 0.000 0.966 105 Q CB -0.103 28.640 28.738 0.008 0.000 1.706 105 Q HN 0.753 nan 8.270 nan 0.000 0.525 106 G N 1.125 109.927 108.800 0.004 0.000 2.762 106 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.209 106 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.209 106 G C 0.511 175.414 174.900 0.004 0.000 1.134 106 G CA -0.289 44.813 45.100 0.003 0.000 0.781 106 G HN 0.507 nan 8.290 nan 0.000 0.528 107 E N 1.308 121.511 120.200 0.004 0.000 2.676 107 E HA 0.208 4.558 4.350 -0.000 0.000 0.318 107 E C 1.129 177.732 176.600 0.005 0.000 1.514 107 E CA -0.151 56.251 56.400 0.004 0.000 1.667 107 E CB 0.350 30.052 29.700 0.004 0.000 1.336 107 E HN 0.318 nan 8.360 nan 0.000 0.492 108 V N -2.563 117.354 119.914 0.006 0.000 3.484 108 V HA 0.121 4.241 4.120 -0.000 0.000 0.252 108 V C 1.329 177.427 176.094 0.007 0.000 1.282 108 V CA 0.053 62.357 62.300 0.007 0.000 1.104 108 V CB 0.556 32.385 31.823 0.010 0.000 0.868 108 V HN 0.259 nan 8.190 nan 0.000 0.457 109 Q N 0.545 120.350 119.800 0.007 0.000 2.399 109 Q HA 0.399 4.739 4.340 -0.000 0.000 0.205 109 Q C 0.863 176.866 176.000 0.006 0.000 0.733 109 Q CA 1.128 56.935 55.803 0.007 0.000 0.916 109 Q CB 1.912 30.656 28.738 0.009 0.000 1.299 109 Q HN 0.838 nan 8.270 nan 0.000 0.455 110 G N -0.015 108.789 108.800 0.006 0.000 1.932 110 G HA2 0.455 4.415 3.960 -0.000 0.000 0.260 110 G HA3 0.455 4.415 3.960 -0.000 0.000 0.260 110 G C -0.715 174.187 174.900 0.003 0.000 1.708 110 G CA 0.074 45.176 45.100 0.004 0.000 0.912 110 G HN 0.398 nan 8.290 nan 0.000 0.710 111 G N 0.842 109.643 108.800 0.002 0.000 2.380 111 G HA2 0.576 4.536 3.960 -0.000 0.000 0.305 111 G HA3 0.576 4.536 3.960 -0.000 0.000 0.305 111 G C -1.033 173.865 174.900 -0.003 0.000 1.672 111 G CA -0.810 44.289 45.100 -0.001 0.000 0.904 111 G HN 0.699 nan 8.290 nan 0.000 0.686 112 L N 1.008 122.228 121.223 -0.005 0.000 2.578 112 L HA 0.663 5.003 4.340 -0.000 0.000 0.259 112 L C 1.554 178.417 176.870 -0.011 0.000 1.082 112 L CA -0.811 54.026 54.840 -0.006 0.000 0.843 112 L CB 1.240 43.296 42.059 -0.006 0.000 1.535 112 L HN 0.583 nan 8.230 nan 0.000 0.510 113 V N 1.530 121.437 119.914 -0.013 0.000 2.975 113 V HA -0.154 3.966 4.120 -0.000 0.000 0.300 113 V C 0.333 176.411 176.094 -0.028 0.000 1.186 113 V CA -0.108 62.180 62.300 -0.020 0.000 1.311 113 V CB 0.201 32.011 31.823 -0.021 0.000 0.917 113 V HN 0.774 nan 8.190 nan 0.000 0.512 114 D N 5.758 126.135 120.400 -0.037 0.000 2.455 114 D HA -0.019 4.621 4.640 -0.000 0.000 0.265 114 D C 0.908 177.179 176.300 -0.049 0.000 1.284 114 D CA 0.022 53.995 54.000 -0.045 0.000 0.944 114 D CB 0.313 41.080 40.800 -0.056 0.000 1.121 114 D HN 0.394 nan 8.370 nan 0.000 0.525 115 I N 3.884 124.434 120.570 -0.034 0.000 2.286 115 I HA -0.122 4.048 4.170 -0.000 0.000 0.191 115 I C 1.204 177.310 176.117 -0.018 0.000 1.044 115 I CA 0.967 62.254 61.300 -0.022 0.000 1.359 115 I CB -1.759 36.236 38.000 -0.008 0.000 1.159 115 I HN 0.554 nan 8.210 nan 0.000 0.406 116 V N -1.015 118.901 119.914 0.004 0.000 3.532 116 V HA -0.176 3.944 4.120 -0.000 0.000 0.505 116 V C -0.111 176.021 176.094 0.064 0.000 0.682 116 V CA 0.541 62.862 62.300 0.035 0.000 2.056 116 V CB -1.476 30.348 31.823 0.001 0.000 2.484 116 V HN 0.260 nan 8.190 nan 0.000 0.509 117 V N 3.537 123.535 119.914 0.139 0.000 3.380 117 V HA 0.276 4.396 4.120 -0.000 0.000 0.277 117 V C 1.017 177.162 176.094 0.085 0.000 1.590 117 V CA 0.845 63.194 62.300 0.082 0.000 1.019 117 V CB -0.116 31.726 31.823 0.032 0.000 0.828 117 V HN 1.156 nan 8.190 nan 0.000 0.427 118 H N 1.157 120.216 119.070 -0.017 0.000 2.540 118 H HA 0.216 4.772 4.556 -0.000 0.000 0.383 118 H C 0.877 176.188 175.328 -0.028 0.000 1.859 118 H CA 1.121 57.157 56.048 -0.020 0.000 1.451 118 H CB 0.075 29.827 29.762 -0.016 0.000 1.584 118 H HN 0.306 nan 8.280 nan 0.000 0.575 119 N N 0.075 118.846 118.700 0.118 0.000 2.658 119 N HA 0.172 4.912 4.740 -0.000 0.000 0.238 119 N C -1.984 173.545 175.510 0.033 0.000 1.495 119 N CA -0.023 53.043 53.050 0.027 0.000 0.883 119 N CB 0.349 38.821 38.487 -0.024 0.000 1.463 119 N HN 0.165 nan 8.380 nan 0.000 0.531 120 L N 1.937 123.198 121.223 0.064 0.000 2.703 120 L HA 0.393 4.733 4.340 -0.000 0.000 0.257 120 L C -1.960 174.934 176.870 0.040 0.000 0.923 120 L CA -0.131 54.739 54.840 0.049 0.000 0.936 120 L CB 1.884 43.982 42.059 0.065 0.000 1.482 120 L HN 0.472 nan 8.230 nan 0.000 0.432 121 Q N 2.920 122.734 119.800 0.023 0.000 2.421 121 Q HA 0.521 4.861 4.340 -0.000 0.000 0.280 121 Q C -1.161 174.844 176.000 0.009 0.000 1.085 121 Q CA -0.534 55.275 55.803 0.010 0.000 0.807 121 Q CB 2.354 31.099 28.738 0.012 0.000 1.405 121 Q HN 0.552 nan 8.270 nan 0.000 0.419 122 I N 4.981 125.552 120.570 0.002 0.000 2.471 122 I HA 0.201 4.371 4.170 -0.000 0.000 0.294 122 I C -0.297 175.823 176.117 0.005 0.000 1.123 122 I CA 0.669 61.971 61.300 0.002 0.000 1.336 122 I CB -0.068 37.931 38.000 -0.003 0.000 1.430 122 I HN 0.617 nan 8.210 nan 0.000 0.533 123 V N 4.880 124.798 119.914 0.007 0.000 3.629 123 V HA 0.694 4.814 4.120 -0.000 0.000 0.194 123 V C 1.319 177.415 176.094 0.004 0.000 1.343 123 V CA 0.538 62.842 62.300 0.007 0.000 1.292 123 V CB -0.617 31.214 31.823 0.012 0.000 1.287 123 V HN 1.186 nan 8.190 nan 0.000 0.554 124 A N -0.408 122.415 122.820 0.004 0.000 1.485 124 A HA -0.126 4.194 4.320 -0.000 0.000 0.220 124 A C -1.046 176.533 177.584 -0.009 0.000 0.519 124 A CA 0.637 52.673 52.037 -0.001 0.000 1.115 124 A CB -3.532 15.467 19.000 -0.002 0.000 1.457 124 A HN 1.011 nan 8.150 nan 0.000 0.718 125 P HA -0.066 nan 4.420 nan 0.000 0.218 125 P C 1.108 178.386 177.300 -0.036 0.000 1.008 125 P CA 1.899 64.982 63.100 -0.028 0.000 0.795 125 P CB -0.890 30.788 31.700 -0.036 0.000 0.655 126 G N 5.066 113.847 108.800 -0.030 0.000 2.957 126 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.207 126 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.207 126 G C -0.772 174.103 174.900 -0.042 0.000 1.389 126 G CA 1.329 46.412 45.100 -0.029 0.000 0.796 126 G HN 0.410 nan 8.290 nan 0.000 0.704 127 P HA 0.006 nan 4.420 nan 0.000 0.207 127 P C 0.580 177.811 177.300 -0.116 0.000 0.938 127 P CA 0.707 63.774 63.100 -0.056 0.000 0.948 127 P CB 0.133 31.804 31.700 -0.050 0.000 0.643 128 R N -1.552 118.848 120.500 -0.167 0.000 4.706 128 R HA 0.232 4.572 4.340 -0.000 0.000 0.289 128 R C -0.455 175.696 176.300 -0.248 0.000 0.971 128 R CA -0.126 55.770 56.100 -0.340 0.000 1.370 128 R CB 0.550 30.544 30.300 -0.511 0.000 1.266 128 R HN 0.095 nan 8.270 nan 0.000 0.563 129 R N 2.440 122.816 120.500 -0.208 0.000 4.762 129 R HA 0.419 4.759 4.340 -0.000 0.000 0.049 129 R C -0.492 175.762 176.300 -0.077 0.000 0.758 129 R CA 1.087 57.116 56.100 -0.119 0.000 1.873 129 R CB -0.080 30.173 30.300 -0.079 0.000 1.352 129 R HN 0.574 nan 8.270 nan 0.000 0.427 130 I N 1.480 122.015 120.570 -0.059 0.000 7.265 130 I HA -0.186 3.984 4.170 -0.000 0.000 0.126 130 I C -2.447 173.664 176.117 -0.011 0.000 1.836 130 I CA -0.306 60.980 61.300 -0.023 0.000 2.040 130 I CB -0.792 37.208 38.000 0.001 0.000 3.621 130 I HN 0.152 nan 8.210 nan 0.000 0.170 131 P HA 0.052 nan 4.420 nan 0.000 0.278 131 P C -0.535 176.762 177.300 -0.005 0.000 1.270 131 P CA 0.033 63.124 63.100 -0.015 0.000 0.800 131 P CB 0.434 32.124 31.700 -0.017 0.000 1.142 132 Q N 0.675 120.468 119.800 -0.011 0.000 2.616 132 Q HA 0.281 4.621 4.340 -0.000 0.000 0.250 132 Q C -1.367 174.625 176.000 -0.013 0.000 0.991 132 Q CA -0.165 55.633 55.803 -0.009 0.000 0.707 132 Q CB 0.449 29.175 28.738 -0.021 0.000 1.247 132 Q HN 0.236 nan 8.270 nan 0.000 0.491 133 E N 3.562 123.760 120.200 -0.004 0.000 2.782 133 E HA 0.248 4.598 4.350 -0.000 0.000 0.372 133 E C -2.279 174.324 176.600 0.005 0.000 0.944 133 E CA -0.208 56.190 56.400 -0.004 0.000 0.749 133 E CB 1.096 30.792 29.700 -0.008 0.000 1.453 133 E HN 0.641 nan 8.360 nan 0.000 0.402 134 L N 2.903 124.132 121.223 0.011 0.000 2.789 134 L HA 0.506 4.846 4.340 -0.000 0.000 0.258 134 L C -1.315 175.571 176.870 0.027 0.000 0.966 134 L CA -0.421 54.430 54.840 0.019 0.000 0.916 134 L CB 1.558 43.632 42.059 0.024 0.000 1.475 134 L HN 0.195 nan 8.230 nan 0.000 0.418 135 V N 0.917 120.848 119.914 0.029 0.000 5.082 135 V HA 0.565 4.685 4.120 -0.000 0.000 0.154 135 V C -0.042 176.076 176.094 0.040 0.000 0.918 135 V CA 0.111 62.433 62.300 0.037 0.000 1.435 135 V CB 0.328 32.168 31.823 0.028 0.000 2.319 135 V HN 0.827 nan 8.190 nan 0.000 0.393 136 V N 3.885 123.816 119.914 0.029 0.000 3.814 136 V HA -0.123 3.997 4.120 -0.000 0.000 0.480 136 V C 0.158 176.265 176.094 0.021 0.000 0.682 136 V CA 1.384 63.697 62.300 0.022 0.000 1.959 136 V CB -1.428 30.406 31.823 0.017 0.000 2.372 136 V HN 1.151 nan 8.190 nan 0.000 0.501 137 D N 1.064 121.472 120.400 0.013 0.000 2.404 137 D HA -0.112 4.528 4.640 -0.000 0.000 0.754 137 D C 0.621 176.922 176.300 0.002 0.000 0.396 137 D CA 0.741 54.743 54.000 0.002 0.000 1.253 137 D CB -0.356 40.450 40.800 0.010 0.000 1.156 137 D HN 1.020 nan 8.370 nan 0.000 0.335 138 V N 0.477 120.398 119.914 0.012 0.000 2.801 138 V HA 0.425 4.545 4.120 -0.000 0.000 0.145 138 V C 0.876 176.981 176.094 0.018 0.000 1.059 138 V CA 1.123 63.431 62.300 0.013 0.000 1.425 138 V CB -1.365 30.468 31.823 0.017 0.000 0.956 138 V HN 0.308 nan 8.190 nan 0.000 0.425 139 T N 1.466 116.032 114.554 0.020 0.000 3.177 139 T HA -0.132 4.218 4.350 -0.000 0.000 0.439 139 T C 0.112 174.831 174.700 0.032 0.000 0.771 139 T CA 0.928 63.043 62.100 0.025 0.000 2.254 139 T CB -2.129 66.756 68.868 0.029 0.000 1.667 139 T HN 1.505 nan 8.240 nan 0.000 0.619 140 K N 0.097 120.513 120.400 0.025 0.000 4.768 140 K HA -0.259 4.061 4.320 -0.000 0.000 0.286 140 K C 0.488 177.112 176.600 0.040 0.000 0.770 140 K CA 1.196 57.499 56.287 0.026 0.000 0.824 140 K CB -1.256 31.256 32.500 0.021 0.000 1.900 140 K HN 0.841 nan 8.250 nan 0.000 0.407 141 M N 1.118 120.741 119.600 0.037 0.000 2.513 141 M HA 0.099 4.579 4.480 -0.000 0.000 0.341 141 M C 0.331 176.663 176.300 0.052 0.000 1.689 141 M CA 0.837 56.165 55.300 0.048 0.000 1.202 141 M CB 0.267 32.880 32.600 0.021 0.000 1.996 141 M HN 0.702 nan 8.290 nan 0.000 0.458 142 N N 3.009 121.758 118.700 0.082 0.000 2.640 142 N HA 0.448 5.188 4.740 -0.000 0.000 0.340 142 N C -1.401 174.156 175.510 0.078 0.000 1.155 142 N CA -0.550 52.537 53.050 0.061 0.000 1.690 142 N CB 0.977 39.484 38.487 0.033 0.000 0.741 142 N HN 0.605 nan 8.380 nan 0.000 1.523 143 I N 0.337 120.925 120.570 0.030 0.000 2.728 143 I HA 0.306 4.476 4.170 -0.000 0.000 0.286 143 I C -0.998 175.064 176.117 -0.091 0.000 1.623 143 I CA 0.763 62.038 61.300 -0.043 0.000 1.048 143 I CB 1.178 39.169 38.000 -0.015 0.000 1.474 143 I HN 0.693 nan 8.210 nan 0.000 0.439 144 G N 5.019 113.705 108.800 -0.190 0.000 2.131 144 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.201 144 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.201 144 G C -0.273 174.560 174.900 -0.112 0.000 1.000 144 G CA 0.511 45.529 45.100 -0.138 0.000 0.680 144 G HN 0.686 nan 8.290 nan 0.000 0.514 145 D N -1.437 118.877 120.400 -0.143 0.000 2.756 145 D HA 0.332 4.972 4.640 -0.000 0.000 0.148 145 D C 0.694 177.016 176.300 0.037 0.000 1.444 145 D CA 0.585 54.562 54.000 -0.038 0.000 1.556 145 D CB 0.108 40.920 40.800 0.020 0.000 1.646 145 D HN 0.550 nan 8.370 nan 0.000 0.205 146 H N -0.358 118.710 119.070 -0.004 0.000 4.512 146 H HA -0.163 4.393 4.556 0.000 0.000 0.252 146 H C -0.954 174.371 175.328 -0.005 0.000 0.544 146 H CA 0.503 56.547 56.048 -0.005 0.000 0.682 146 H CB 0.017 29.776 29.762 -0.006 0.000 0.983 146 H HN 0.281 nan 8.280 nan 0.000 0.303 147 I N 1.960 122.589 120.570 0.099 0.000 2.630 147 I HA 0.238 4.408 4.170 -0.000 0.000 0.279 147 I C 0.081 176.201 176.117 0.004 0.000 1.235 147 I CA 0.386 61.712 61.300 0.044 0.000 1.096 147 I CB 0.969 38.988 38.000 0.032 0.000 1.318 147 I HN 0.754 nan 8.210 nan 0.000 0.457 148 T N 3.295 117.851 114.554 0.003 0.000 2.061 148 T HA 0.852 5.202 4.350 -0.000 0.000 0.190 148 T C 0.069 174.760 174.700 -0.014 0.000 0.781 148 T CA -0.087 62.001 62.100 -0.021 0.000 1.192 148 T CB 0.953 69.802 68.868 -0.031 0.000 2.891 148 T HN 0.720 nan 8.240 nan 0.000 0.450 149 A N -0.896 121.913 122.820 -0.018 0.000 2.343 149 A HA 0.816 5.136 4.320 -0.000 0.000 0.308 149 A C 0.472 178.052 177.584 -0.007 0.000 1.092 149 A CA -0.106 51.923 52.037 -0.013 0.000 0.751 149 A CB 0.981 19.967 19.000 -0.024 0.000 1.203 149 A HN 1.709 nan 8.150 nan 0.000 0.452 150 G N 0.880 109.679 108.800 -0.001 0.000 4.276 150 G HA2 0.221 4.181 3.960 -0.000 0.000 0.178 150 G HA3 0.221 4.181 3.960 -0.000 0.000 0.178 150 G C 0.118 175.019 174.900 0.003 0.000 0.785 150 G CA 1.079 46.180 45.100 0.001 0.000 0.853 150 G HN 0.793 nan 8.290 nan 0.000 0.428 151 D N -0.788 119.614 120.400 0.004 0.000 2.300 151 D HA 0.102 4.742 4.640 -0.000 0.000 0.166 151 D C 1.454 177.757 176.300 0.005 0.000 1.455 151 D CA 0.946 54.948 54.000 0.004 0.000 1.341 151 D CB -0.485 40.318 40.800 0.005 0.000 2.309 151 D HN 0.981 nan 8.370 nan 0.000 0.293 152 I N -1.043 119.531 120.570 0.007 0.000 3.944 152 I HA -0.362 3.808 4.170 -0.000 0.000 0.142 152 I C -0.283 175.839 176.117 0.007 0.000 1.034 152 I CA 1.014 62.319 61.300 0.008 0.000 2.464 152 I CB -0.588 37.417 38.000 0.009 0.000 1.345 152 I HN 0.181 nan 8.210 nan 0.000 0.424 153 K N 1.733 122.138 120.400 0.008 0.000 2.220 153 K HA 0.431 4.751 4.320 -0.000 0.000 0.283 153 K C -0.736 175.868 176.600 0.007 0.000 1.098 153 K CA -0.245 56.046 56.287 0.007 0.000 0.928 153 K CB 0.206 32.712 32.500 0.009 0.000 1.214 153 K HN 0.456 nan 8.250 nan 0.000 0.442 154 L N 7.614 128.839 121.223 0.004 0.000 2.297 154 L HA 0.332 4.672 4.340 -0.000 0.000 0.277 154 L C -1.890 174.981 176.870 0.001 0.000 1.040 154 L CA -1.562 53.280 54.840 0.004 0.000 0.867 154 L CB 0.395 42.455 42.059 0.003 0.000 1.244 154 L HN 0.601 nan 8.230 nan 0.000 0.433 155 P HA -0.281 nan 4.420 nan 0.000 0.276 155 P C -0.800 176.497 177.300 -0.006 0.000 0.812 155 P CA 1.853 64.952 63.100 -0.002 0.000 1.000 155 P CB -0.064 31.634 31.700 -0.003 0.000 0.900 156 E N -1.666 118.529 120.200 -0.008 0.000 2.565 156 E HA 0.518 4.868 4.350 -0.000 0.000 0.343 156 E C 0.152 176.747 176.600 -0.009 0.000 0.968 156 E CA -0.191 56.204 56.400 -0.009 0.000 0.773 156 E CB 0.783 30.476 29.700 -0.012 0.000 1.513 156 E HN 0.651 nan 8.360 nan 0.000 0.384 157 G N 1.398 110.195 108.800 -0.006 0.000 2.145 157 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.203 157 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.203 157 G C -0.204 174.693 174.900 -0.004 0.000 1.096 157 G CA -0.069 45.027 45.100 -0.006 0.000 1.282 157 G HN 0.726 nan 8.290 nan 0.000 0.474 158 C N -1.357 117.940 119.300 -0.004 0.000 3.387 158 C HA 0.972 5.432 4.460 -0.000 0.000 0.361 158 C C -0.057 174.932 174.990 -0.003 0.000 3.137 158 C CA 0.314 59.331 59.018 -0.003 0.000 1.405 158 C CB 1.280 29.018 27.740 -0.003 0.000 3.576 158 C HN 1.063 nan 8.230 nan 0.000 0.496 159 T N 0.949 115.502 114.554 -0.002 0.000 2.903 159 T HA 0.768 5.118 4.350 -0.000 0.000 0.299 159 T C -1.451 173.247 174.700 -0.002 0.000 1.093 159 T CA -0.364 61.735 62.100 -0.002 0.000 1.002 159 T CB 1.257 70.125 68.868 -0.000 0.000 1.127 159 T HN 0.486 nan 8.240 nan 0.000 0.488 160 L N 1.353 122.575 121.223 -0.002 0.000 2.562 160 L HA 0.708 5.048 4.340 -0.000 0.000 0.266 160 L C 0.101 176.970 176.870 -0.001 0.000 0.949 160 L CA -0.545 54.294 54.840 -0.002 0.000 0.879 160 L CB 1.624 43.681 42.059 -0.003 0.000 1.278 160 L HN 0.921 nan 8.230 nan 0.000 0.404 161 A N 2.216 125.036 122.820 -0.000 0.000 1.674 161 A HA 0.872 5.192 4.320 -0.000 0.000 0.144 161 A C 0.580 178.164 177.584 -0.001 0.000 1.502 161 A CA 1.079 53.116 52.037 0.000 0.000 1.644 161 A CB 0.128 19.130 19.000 0.002 0.000 1.505 161 A HN 0.722 nan 8.150 nan 0.000 1.092 162 A N -1.076 121.744 122.820 0.000 0.000 1.554 162 A HA 0.512 4.832 4.320 -0.000 0.000 0.198 162 A C -1.332 176.252 177.584 0.000 0.000 1.649 162 A CA 0.888 52.925 52.037 -0.000 0.000 1.362 162 A CB 0.362 19.363 19.000 0.000 0.000 1.254 162 A HN 0.336 nan 8.150 nan 0.000 0.492 163 D N 0.968 121.369 120.400 0.001 0.000 2.402 163 D HA 0.504 5.144 4.640 -0.000 0.000 0.252 163 D C -2.906 173.395 176.300 0.001 0.000 1.294 163 D CA -0.729 53.272 54.000 0.001 0.000 0.948 163 D CB 1.430 42.231 40.800 0.002 0.000 1.202 163 D HN 0.024 nan 8.370 nan 0.000 0.561 164 P HA 0.230 nan 4.420 nan 0.000 0.262 164 P C -0.579 176.721 177.300 -0.000 0.000 1.455 164 P CA 0.209 63.309 63.100 -0.000 0.000 1.217 164 P CB 0.300 32.000 31.700 0.000 0.000 1.625 165 E N 1.623 121.821 120.200 -0.002 0.000 2.903 165 E HA 0.126 4.476 4.350 -0.000 0.000 0.300 165 E C -0.658 175.937 176.600 -0.008 0.000 1.063 165 E CA -0.077 56.321 56.400 -0.003 0.000 1.040 165 E CB -0.815 28.885 29.700 0.001 0.000 1.244 165 E HN 0.048 nan 8.360 nan 0.000 0.400 166 L N 0.065 121.279 121.223 -0.016 0.000 2.584 166 L HA 0.491 4.831 4.340 -0.000 0.000 0.153 166 L C 1.583 178.423 176.870 -0.049 0.000 1.336 166 L CA 1.802 56.625 54.840 -0.029 0.000 2.295 166 L CB -0.072 41.964 42.059 -0.039 0.000 2.581 166 L HN 0.525 nan 8.230 nan 0.000 0.640 167 T N -5.021 109.474 114.554 -0.097 0.000 3.550 167 T HA 0.329 4.679 4.350 -0.000 0.000 0.261 167 T C 0.904 175.509 174.700 -0.158 0.000 0.990 167 T CA 0.654 62.682 62.100 -0.120 0.000 1.142 167 T CB -0.435 68.353 68.868 -0.134 0.000 1.173 167 T HN 0.426 nan 8.240 nan 0.000 0.405 168 V N 2.089 121.847 119.914 -0.259 0.000 0.691 168 V HA -0.361 3.759 4.120 -0.000 0.000 0.092 168 V C 2.240 178.240 176.094 -0.156 0.000 0.770 168 V CA 1.815 63.980 62.300 -0.225 0.000 3.097 168 V CB -2.270 29.480 31.823 -0.122 0.000 0.182 168 V HN 1.020 nan 8.190 nan 0.000 0.066 169 V N -1.939 117.918 119.914 -0.096 0.000 2.231 169 V HA -0.104 4.016 4.120 -0.000 0.000 0.248 169 V C 1.684 177.723 176.094 -0.091 0.000 1.054 169 V CA 2.959 65.214 62.300 -0.075 0.000 1.015 169 V CB -1.043 30.752 31.823 -0.046 0.000 0.638 169 V HN 2.680 nan 8.190 nan 0.000 0.444 170 S N -1.387 114.251 115.700 -0.103 0.000 3.109 170 S HA -0.191 4.279 4.470 -0.000 0.000 0.632 170 S C 0.337 174.835 174.600 -0.170 0.000 2.927 170 S CA 1.561 59.665 58.200 -0.160 0.000 3.233 170 S CB -1.133 61.964 63.200 -0.172 0.000 0.325 170 S HN 1.122 nan 8.310 nan 0.000 1.720 171 V N 0.545 120.305 119.914 -0.257 0.000 5.043 171 V HA 0.462 4.582 4.120 -0.000 0.000 0.147 171 V C 0.426 176.445 176.094 -0.126 0.000 0.943 171 V CA 0.088 62.280 62.300 -0.180 0.000 1.408 171 V CB -1.068 30.636 31.823 -0.199 0.000 2.221 171 V HN 1.161 nan 8.190 nan 0.000 0.440 172 L N 1.705 122.857 121.223 -0.118 0.000 3.887 172 L HA -0.156 4.184 4.340 -0.000 0.000 0.546 172 L C -1.939 174.914 176.870 -0.027 0.000 1.196 172 L CA -0.750 54.060 54.840 -0.050 0.000 0.777 172 L CB -2.195 39.831 42.059 -0.055 0.000 1.346 172 L HN 0.400 nan 8.230 nan 0.000 0.810 173 P HA 0.000 nan 4.420 nan 0.000 0.216 173 P CA 0.000 63.096 63.100 -0.007 0.000 0.800 173 P CB 0.000 31.701 31.700 0.002 0.000 0.726