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 1voy_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 32.547 32.600 -0.089 0.000 1.302 2 E N 0.460 120.657 120.200 -0.004 0.000 2.672 2 E HA 0.570 4.920 4.350 -0.000 0.000 0.235 2 E C -0.433 176.143 176.600 -0.040 0.000 0.906 2 E CA -0.572 55.815 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 0.106 nan 8.360 nan 0.000 0.430 3 L N -0.687 120.485 121.223 -0.085 0.000 3.944 3 L HA 0.078 4.418 4.340 -0.000 0.000 0.198 3 L C 0.759 177.517 176.870 -0.187 0.000 1.162 3 L CA 1.764 56.496 54.840 -0.179 0.000 1.054 3 L CB -0.857 41.011 42.059 -0.319 0.000 1.673 3 L HN 1.102 nan 8.230 nan 0.000 0.737 4 T N 0.085 114.499 114.554 -0.232 0.000 1.611 4 T HA -0.145 4.205 4.350 -0.000 0.000 0.771 4 T C 0.526 175.203 174.700 -0.039 0.000 0.998 4 T CA 1.435 63.466 62.100 -0.115 0.000 4.060 4 T CB -1.872 66.977 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 0.089 0.000 3.938 5 A HA 0.310 4.630 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 2.203 54.350 52.037 0.183 0.000 0.311 5 A CB -1.827 17.284 19.000 0.185 0.000 3.551 5 A HN 2.557 nan 8.150 nan 0.000 0.519 6 K N -1.025 119.506 120.400 0.217 0.000 3.152 6 K HA 0.320 4.640 4.320 -0.000 0.000 0.247 6 K C -2.472 174.130 176.600 0.003 0.000 2.313 6 K CA 0.661 57.015 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 0.730 nan 8.250 nan 0.000 0.508 7 P HA -0.174 nan 4.420 nan 0.000 0.202 7 P C -0.847 176.429 177.300 -0.040 0.000 0.963 7 P CA 0.935 64.028 63.100 -0.010 0.000 0.900 7 P CB -0.065 31.638 31.700 0.005 0.000 0.954 8 R N 0.629 121.099 120.500 -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 -0.063 0.000 1.084 8 R CB -0.326 29.940 30.300 -0.057 0.000 0.956 8 R HN 0.540 nan 8.270 nan 0.000 0.478 9 T N -3.668 110.866 114.554 -0.034 0.000 2.916 9 T HA 0.350 4.700 4.350 -0.000 0.000 0.292 9 T C -2.644 172.043 174.700 -0.021 0.000 1.055 9 T CA -2.235 59.850 62.100 -0.025 0.000 1.009 9 T CB 2.672 71.530 68.868 -0.017 0.000 1.118 9 T HN -0.295 nan 8.240 nan 0.000 0.497 10 P HA 0.203 nan 4.420 nan 0.000 0.259 10 P C 0.867 178.164 177.300 -0.005 0.000 1.480 10 P CA -0.091 63.002 63.100 -0.011 0.000 0.842 10 P CB 0.049 31.744 31.700 -0.008 0.000 1.513 11 K N 0.108 120.505 120.400 -0.006 0.000 1.974 11 K HA -0.082 4.238 4.320 -0.000 0.000 0.211 11 K C 1.231 177.830 176.600 -0.002 0.000 1.039 11 K CA 1.026 57.311 56.287 -0.004 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 1.348 121.147 119.800 -0.001 0.000 3.181 12 Q HA 0.027 4.367 4.340 -0.000 0.000 0.293 12 Q C -0.233 175.769 176.000 0.004 0.000 1.406 12 Q CA 0.259 56.063 55.803 0.001 0.000 1.026 12 Q CB -0.005 28.735 28.738 0.005 0.000 1.630 12 Q HN 0.153 nan 8.270 nan 0.000 0.553 13 K N 0.997 121.400 120.400 0.005 0.000 2.596 13 K HA 0.172 4.492 4.320 -0.000 0.000 0.202 13 K C -0.669 175.939 176.600 0.014 0.000 1.638 13 K CA -0.203 56.092 56.287 0.013 0.000 1.022 13 K CB 1.235 33.739 32.500 0.007 0.000 1.382 13 K HN 0.258 nan 8.250 nan 0.000 0.622 14 L N 1.983 123.209 121.223 0.006 0.000 2.527 14 L HA 0.361 4.701 4.340 -0.000 0.000 0.261 14 L C -1.460 175.410 176.870 -0.000 0.000 1.534 14 L CA 0.165 55.008 54.840 0.006 0.000 0.757 14 L CB 0.858 42.921 42.059 0.006 0.000 0.999 14 L HN 0.034 nan 8.230 nan 0.000 0.517 15 D N 1.214 121.611 120.400 -0.004 0.000 2.411 15 D HA 0.182 4.822 4.640 -0.000 0.000 0.239 15 D C 0.717 177.008 176.300 -0.015 0.000 1.307 15 D CA 0.028 54.023 54.000 -0.008 0.000 0.930 15 D CB 1.992 42.787 40.800 -0.009 0.000 1.395 15 D HN 0.160 nan 8.370 nan 0.000 0.536 16 E N 0.483 120.674 120.200 -0.014 0.000 3.221 16 E HA -0.229 4.121 4.350 -0.000 0.000 0.410 16 E C -0.515 176.067 176.600 -0.030 0.000 1.531 16 E CA 1.128 57.516 56.400 -0.020 0.000 1.285 16 E CB -1.004 28.683 29.700 -0.022 0.000 1.542 16 E HN 0.334 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 0.211 58.364 58.200 -0.077 0.000 1.089 17 S CB 0.690 63.834 63.200 -0.095 0.000 0.968 17 S HN 0.419 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 -1.421 174.854 176.300 -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 32.604 32.600 -0.047 0.000 3.388 18 M HN 0.507 nan 8.290 nan 0.000 0.512 19 I N -0.920 119.659 120.570 0.014 0.000 2.586 19 I HA 0.831 5.001 4.170 -0.000 0.000 0.305 19 I C 0.516 176.699 176.117 0.111 0.000 0.683 19 I CA 2.419 63.770 61.300 0.085 0.000 2.888 19 I CB 0.759 38.844 38.000 0.142 0.000 1.592 19 I HN 1.212 nan 8.210 nan 0.000 0.512 20 A N 0.535 123.436 122.820 0.135 0.000 3.134 20 A HA 0.706 5.026 4.320 -0.000 0.000 0.200 20 A C 0.749 178.334 177.584 0.001 0.000 1.506 20 A CA 1.069 53.127 52.037 0.034 0.000 1.391 20 A CB -1.124 17.863 19.000 -0.021 0.000 1.156 20 A HN 2.188 nan 8.150 nan 0.000 0.432 21 A N -1.630 121.269 122.820 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 0.828 52.979 52.037 0.191 0.000 0.032 21 A CB -1.486 17.663 19.000 0.248 0.000 3.974 21 A HN 2.206 nan 8.150 nan 0.000 0.548 22 V N 1.890 121.926 119.914 0.203 0.000 2.925 22 V HA 0.973 5.093 4.120 -0.000 0.000 0.311 22 V C 0.122 176.359 176.094 0.238 0.000 1.104 22 V CA 0.475 62.857 62.300 0.136 0.000 0.954 22 V CB 1.920 33.861 31.823 0.196 0.000 1.022 22 V HN 2.762 nan 8.190 nan 0.000 0.427 23 A N 4.595 127.449 122.820 0.055 0.000 2.547 23 A HA 0.832 5.152 4.320 -0.000 0.000 0.297 23 A C -1.590 175.862 177.584 -0.220 0.000 1.056 23 A CA -0.222 51.852 52.037 0.061 0.000 0.688 23 A CB 1.501 20.574 19.000 0.121 0.000 1.282 23 A HN 1.020 nan 8.150 nan 0.000 0.400 24 Y N 1.071 121.420 120.300 0.083 0.000 2.830 24 Y HA 0.158 4.708 4.550 -0.000 0.000 0.248 24 Y C 0.672 176.585 175.900 0.022 0.000 1.119 24 Y CA -0.669 57.493 58.100 0.103 0.000 1.164 24 Y CB 0.285 38.857 38.460 0.187 0.000 1.237 24 Y HN 0.834 nan 8.280 nan 0.000 0.598 25 N N 0.950 119.575 118.700 -0.125 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 -0.134 52.617 53.050 -0.498 0.000 0.880 25 N CB 0.422 38.515 38.487 -0.656 0.000 1.106 25 N HN 0.023 nan 8.380 nan 0.000 0.435 26 K N 1.938 122.104 120.400 -0.391 0.000 2.367 26 K HA -0.145 4.175 4.320 -0.000 0.000 0.275 26 K C -0.744 175.817 176.600 -0.065 0.000 1.125 26 K CA 0.585 56.775 56.287 -0.162 0.000 1.133 26 K CB -0.658 31.765 32.500 -0.129 0.000 0.875 26 K HN 0.496 nan 8.250 nan 0.000 0.467 27 E N 2.208 122.400 120.200 -0.013 0.000 2.246 27 E HA -0.309 4.041 4.350 -0.000 0.000 0.211 27 E C -1.044 175.561 176.600 0.009 0.000 1.278 27 E CA 0.740 57.147 56.400 0.013 0.000 0.694 27 E CB -1.416 28.300 29.700 0.027 0.000 1.166 27 E HN 0.732 nan 8.360 nan 0.000 0.370 28 N N 0.505 119.193 118.700 -0.020 0.000 3.111 28 N HA 0.122 4.862 4.740 -0.000 0.000 0.200 28 N C -0.731 174.716 175.510 -0.105 0.000 1.464 28 N CA -0.074 52.961 53.050 -0.025 0.000 0.758 28 N CB 0.476 38.962 38.487 -0.003 0.000 1.548 28 N HN 0.280 nan 8.380 nan 0.000 0.595 29 N N 0.996 119.589 118.700 -0.179 0.000 1.759 29 N HA 0.426 5.166 4.740 -0.000 0.000 0.238 29 N C -0.583 174.655 175.510 -0.453 0.000 1.121 29 N CA 0.524 53.318 53.050 -0.427 0.000 1.044 29 N CB 0.268 38.532 38.487 -0.372 0.000 1.412 29 N HN 0.021 nan 8.380 nan 0.000 0.473 30 V N -0.434 119.217 119.914 -0.439 0.000 3.780 30 V HA -0.232 3.888 4.120 -0.000 0.000 0.538 30 V C -0.507 175.278 176.094 -0.514 0.000 0.682 30 V CA 0.677 62.691 62.300 -0.477 0.000 2.101 30 V CB -1.003 30.440 31.823 -0.633 0.000 2.498 30 V HN 0.646 nan 8.190 nan 0.000 0.519 31 S N 1.077 116.494 115.700 -0.472 0.000 2.653 31 S HA 0.713 5.183 4.470 -0.000 0.000 0.272 31 S C -0.272 174.167 174.600 -0.269 0.000 1.221 31 S CA -0.648 57.365 58.200 -0.311 0.000 1.149 31 S CB 0.097 63.180 63.200 -0.196 0.000 1.029 31 S HN 0.551 nan 8.310 nan 0.000 0.481 32 F N 2.972 122.920 119.950 -0.003 0.000 2.119 32 F HA 0.688 5.215 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 0.825 58.837 58.000 0.019 0.000 1.117 32 F CB -0.334 38.696 39.000 0.050 0.000 2.200 32 F HN 0.650 nan 8.300 nan 0.000 0.659 33 A N -1.698 121.304 122.820 0.304 0.000 1.950 33 A HA 0.531 4.851 4.320 -0.000 0.000 0.132 33 A C -0.730 176.937 177.584 0.138 0.000 1.544 33 A CA 0.052 52.187 52.037 0.163 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 -0.005 121.267 121.223 0.081 0.000 0.584 34 L HA -0.144 4.196 4.340 -0.000 0.000 0.356 34 L C -0.753 176.019 176.870 -0.163 0.000 0.987 34 L CA 0.017 54.883 54.840 0.044 0.000 1.223 34 L CB -0.691 41.508 42.059 0.234 0.000 0.010 34 L HN 0.806 nan 8.230 nan 0.000 0.091 35 D N 0.706 120.889 120.400 -0.362 0.000 2.132 35 D HA 0.296 4.936 4.640 -0.000 0.000 0.265 35 D C 0.557 176.117 176.300 -1.233 0.000 1.194 35 D CA 0.116 53.760 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 -0.081 119.777 120.500 -1.071 0.000 3.021 36 R HA 0.072 4.412 4.340 -0.000 0.000 0.206 36 R C -0.058 176.079 176.300 -0.272 0.000 1.593 36 R CA -0.170 55.421 56.100 -0.848 0.000 1.243 36 R CB 0.273 30.385 30.300 -0.314 0.000 1.573 36 R HN 0.317 nan 8.270 nan 0.000 0.640 37 K N 0.661 121.024 120.400 -0.061 0.000 2.786 37 K HA 0.354 4.674 4.320 -0.000 0.000 0.224 37 K C 0.563 177.321 176.600 0.263 0.000 1.089 37 K CA 0.696 57.059 56.287 0.127 0.000 1.162 37 K CB 0.302 32.886 32.500 0.141 0.000 1.585 37 K HN 0.243 nan 8.250 nan 0.000 0.466 38 A N 1.364 124.392 122.820 0.347 0.000 3.019 38 A HA 0.279 4.599 4.320 -0.000 0.000 0.262 38 A C -0.897 176.783 177.584 0.160 0.000 1.509 38 A CA -0.273 51.875 52.037 0.184 0.000 1.159 38 A CB -0.807 18.240 19.000 0.078 0.000 1.042 38 A HN 0.311 nan 8.150 nan 0.000 0.641 39 F N 0.556 120.505 119.950 -0.001 0.000 2.387 39 F HA 0.385 4.912 4.527 -0.000 0.000 0.332 39 F C 0.432 176.237 175.800 0.009 0.000 1.174 39 F CA -0.698 57.301 58.000 -0.003 0.000 1.257 39 F CB 0.750 39.746 39.000 -0.007 0.000 1.569 39 F HN 0.344 nan 8.300 nan 0.000 0.554 40 D N 0.415 120.874 120.400 0.097 0.000 4.559 40 D HA 0.009 4.649 4.640 -0.000 0.000 0.212 40 D C 0.622 176.951 176.300 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 0.228 nan 8.370 nan 0.000 0.901 41 R N -0.054 120.452 120.500 0.010 0.000 2.552 41 R HA 0.601 4.941 4.340 -0.000 0.000 0.314 41 R C 1.080 177.390 176.300 0.017 0.000 1.041 41 R CA 0.631 56.730 56.100 -0.002 0.000 1.076 41 R CB 0.159 30.434 30.300 -0.041 0.000 1.290 41 R HN 0.164 nan 8.270 nan 0.000 0.563 42 A N 0.137 122.989 122.820 0.053 0.000 2.260 42 A HA 0.030 4.350 4.320 -0.000 0.000 0.208 42 A C 0.100 177.768 177.584 0.141 0.000 1.588 42 A CA 0.208 52.304 52.037 0.099 0.000 0.600 42 A CB -0.558 18.514 19.000 0.120 0.000 1.142 42 A HN 0.304 nan 8.150 nan 0.000 0.494 43 F N 1.279 121.239 119.950 0.016 0.000 2.613 43 F HA 0.342 4.869 4.527 -0.000 0.000 0.341 43 F C 1.263 177.067 175.800 0.007 0.000 1.288 43 F CA 0.237 58.243 58.000 0.010 0.000 1.103 43 F CB -0.129 38.879 39.000 0.013 0.000 1.423 43 F HN 0.309 nan 8.300 nan 0.000 0.651 44 R N 1.626 122.015 120.500 -0.185 0.000 4.897 44 R HA 0.123 4.463 4.340 -0.000 0.000 0.090 44 R C -0.636 175.542 176.300 -0.204 0.000 0.661 44 R CA -0.204 55.799 56.100 -0.162 0.000 1.205 44 R CB 0.536 30.806 30.300 -0.049 0.000 1.492 44 R HN 0.421 nan 8.270 nan 0.000 0.398 45 Q N 0.570 120.295 119.800 -0.126 0.000 3.405 45 Q HA 0.079 4.419 4.340 -0.000 0.000 0.184 45 Q C -1.566 174.409 176.000 -0.042 0.000 0.784 45 Q CA 0.158 55.901 55.803 -0.100 0.000 0.963 45 Q CB 1.005 29.698 28.738 -0.075 0.000 1.539 45 Q HN 0.249 nan 8.270 nan 0.000 0.486 46 Q N -0.012 119.767 119.800 -0.035 0.000 1.256 46 Q HA 0.063 4.403 4.340 -0.000 0.000 0.123 46 Q C -1.081 174.932 176.000 0.023 0.000 0.737 46 Q CA 0.541 56.345 55.803 0.002 0.000 0.597 46 Q CB 0.121 28.878 28.738 0.033 0.000 1.080 46 Q HN 0.368 nan 8.270 nan 0.000 0.317 47 S N 0.622 116.333 115.700 0.019 0.000 3.355 47 S HA 0.197 4.667 4.470 -0.000 0.000 0.293 47 S C 0.457 175.091 174.600 0.056 0.000 1.197 47 S CA 1.327 59.575 58.200 0.081 0.000 1.117 47 S CB -0.749 62.524 63.200 0.122 0.000 1.587 47 S HN 0.470 nan 8.310 nan 0.000 0.536 48 T N 1.623 116.210 114.554 0.055 0.000 8.985 48 T HA -0.201 4.149 4.350 -0.000 0.000 0.339 48 T C 0.524 175.217 174.700 -0.012 0.000 1.929 48 T CA 1.973 64.090 62.100 0.028 0.000 2.929 48 T CB -2.011 66.873 68.868 0.027 0.000 2.454 48 T HN 0.687 nan 8.240 nan 0.000 1.140 49 T N 2.834 117.375 114.554 -0.021 0.000 2.771 49 T HA 0.454 4.804 4.350 -0.000 0.000 0.277 49 T C 0.949 175.592 174.700 -0.095 0.000 0.919 49 T CA 0.704 62.773 62.100 -0.052 0.000 1.163 49 T CB 0.117 68.955 68.868 -0.050 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 -0.125 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 -0.743 174.022 174.900 -0.225 0.000 1.390 50 G CA -0.542 44.421 45.100 -0.228 0.000 0.850 50 G HN 1.329 nan 8.290 nan 0.000 0.557 51 L N -3.071 117.962 121.223 -0.317 0.000 2.666 51 L HA 0.674 5.014 4.340 -0.000 0.000 0.258 51 L C 0.016 176.777 176.870 -0.183 0.000 0.991 51 L CA -1.267 53.470 54.840 -0.172 0.000 0.916 51 L CB 0.389 42.415 42.059 -0.054 0.000 1.199 51 L HN 0.449 nan 8.230 nan 0.000 0.439 52 F N 1.708 121.682 119.950 0.040 0.000 2.192 52 F HA 0.410 4.937 4.527 -0.000 0.000 0.187 52 F C 1.387 177.213 175.800 0.044 0.000 0.671 52 F CA 0.536 58.553 58.000 0.028 0.000 1.101 52 F CB 0.085 39.090 39.000 0.009 0.000 2.219 52 F HN 0.753 nan 8.300 nan 0.000 0.677 53 D N -1.784 118.792 120.400 0.293 0.000 2.989 53 D HA 0.355 4.995 4.640 -0.000 0.000 0.284 53 D C -0.124 176.248 176.300 0.119 0.000 1.212 53 D CA -0.170 53.928 54.000 0.164 0.000 1.055 53 D CB 1.835 42.697 40.800 0.103 0.000 1.351 53 D HN 0.374 nan 8.370 nan 0.000 0.611 54 I N -1.911 118.701 120.570 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 0.713 62.033 61.300 0.033 0.000 1.577 54 I CB 0.479 38.519 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 0.694 62.774 62.100 -0.033 0.000 2.328 55 T CB -1.757 67.092 68.868 -0.033 0.000 1.672 55 T HN 0.157 nan 8.240 nan 0.000 0.625 56 V N 1.892 121.774 119.914 -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 -0.535 61.705 62.300 -0.100 0.000 1.074 56 V CB 1.436 33.203 31.823 -0.094 0.000 1.012 56 V HN 0.764 nan 8.190 nan 0.000 0.482 57 E N 2.166 122.299 120.200 -0.110 0.000 2.175 57 E HA 0.271 4.621 4.350 -0.000 0.000 0.247 57 E C 0.963 177.551 176.600 -0.019 0.000 1.259 57 E CA 0.865 57.231 56.400 -0.057 0.000 0.969 57 E CB -0.723 28.946 29.700 -0.051 0.000 1.051 57 E HN 0.933 nan 8.360 nan 0.000 0.448 58 G N 2.781 111.571 108.800 -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 -0.398 44.701 45.100 -0.002 0.000 1.588 58 G HN 0.828 nan 8.290 nan 0.000 0.520 59 G N -0.469 108.328 108.800 -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 -0.267 174.588 174.900 -0.076 0.000 1.269 59 G CA 1.047 46.130 45.100 -0.028 0.000 0.959 59 G HN 1.310 nan 8.290 nan 0.000 0.478 60 E N -1.764 118.350 120.200 -0.144 0.000 8.077 60 E HA -0.133 4.217 4.350 -0.000 0.000 0.162 60 E C -0.447 175.943 176.600 -0.350 0.000 1.458 60 E CA 1.168 57.376 56.400 -0.321 0.000 2.527 60 E CB -0.854 28.512 29.700 -0.557 0.000 1.500 60 E HN 0.684 nan 8.360 nan 0.000 0.455 61 T N 0.573 114.783 114.554 -0.574 0.000 3.842 61 T HA 0.505 4.855 4.350 -0.000 0.000 0.336 61 T C -1.448 172.993 174.700 -0.431 0.000 0.900 61 T CA -0.619 61.270 62.100 -0.352 0.000 1.022 61 T CB 0.086 68.850 68.868 -0.173 0.000 1.068 61 T HN 0.304 nan 8.240 nan 0.000 0.464 62 F N 3.363 123.345 119.950 0.052 0.000 2.427 62 F HA 0.447 4.974 4.527 -0.000 0.000 0.348 62 F C -1.606 174.246 175.800 0.087 0.000 1.125 62 F CA -2.267 55.765 58.000 0.053 0.000 0.989 62 F CB 1.349 40.380 39.000 0.052 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 0.115 177.540 177.300 0.209 0.000 1.189 63 P CA 1.804 65.011 63.100 0.177 0.000 0.920 63 P CB -0.048 31.716 31.700 0.107 0.000 0.782 64 A N -2.930 119.978 122.820 0.145 0.000 6.848 64 A HA -0.124 4.196 4.320 -0.000 0.000 0.247 64 A C 0.008 177.680 177.584 0.146 0.000 2.199 64 A CA 0.462 52.557 52.037 0.095 0.000 0.681 64 A CB -1.541 17.480 19.000 0.036 0.000 1.069 64 A HN 0.128 nan 8.150 nan 0.000 0.381 65 L N -1.823 119.489 121.223 0.149 0.000 2.876 65 L HA 0.605 4.945 4.340 -0.000 0.000 0.227 65 L C 2.182 179.245 176.870 0.322 0.000 2.036 65 L CA 0.684 55.628 54.840 0.172 0.000 2.532 65 L CB -0.046 42.060 42.059 0.079 0.000 2.567 65 L HN 1.442 nan 8.230 nan 0.000 0.601 66 V N -2.327 117.737 119.914 0.251 0.000 3.379 66 V HA 0.284 4.404 4.120 -0.000 0.000 0.249 66 V C 0.733 177.011 176.094 0.306 0.000 1.184 66 V CA 0.318 62.789 62.300 0.284 0.000 1.106 66 V CB -0.132 31.801 31.823 0.183 0.000 0.826 66 V HN 0.816 nan 8.190 nan 0.000 0.465 67 K N 1.022 121.584 120.400 0.270 0.000 4.868 67 K HA -0.103 4.217 4.320 -0.000 0.000 0.324 67 K C 0.337 177.043 176.600 0.178 0.000 0.971 67 K CA 0.319 56.776 56.287 0.285 0.000 1.034 67 K CB -1.498 31.182 32.500 0.300 0.000 1.672 67 K HN 2.135 nan 8.250 nan 0.000 0.426 68 A N 0.023 122.928 122.820 0.142 0.000 6.182 68 A HA -0.207 4.113 4.320 -0.000 0.000 0.285 68 A C 0.021 177.643 177.584 0.063 0.000 1.979 68 A CA 0.905 52.989 52.037 0.080 0.000 0.740 68 A CB -0.807 18.218 19.000 0.043 0.000 1.172 68 A HN 1.156 nan 8.150 nan 0.000 0.388 69 V N -1.681 118.226 119.914 -0.011 0.000 3.158 69 V HA 0.828 4.948 4.120 -0.000 0.000 0.311 69 V C 0.829 176.889 176.094 -0.058 0.000 1.181 69 V CA 0.349 62.631 62.300 -0.031 0.000 1.054 69 V CB 1.741 33.483 31.823 -0.135 0.000 1.085 69 V HN 1.313 nan 8.190 nan 0.000 0.446 70 Q N -0.343 119.428 119.800 -0.048 0.000 1.786 70 Q HA 0.108 4.448 4.340 -0.000 0.000 0.175 70 Q C 0.811 176.793 176.000 -0.030 0.000 0.661 70 Q CA 0.482 56.256 55.803 -0.047 0.000 0.747 70 Q CB 0.397 29.108 28.738 -0.044 0.000 1.206 70 Q HN 0.732 nan 8.270 nan 0.000 0.386 71 M N 1.350 120.944 119.600 -0.009 0.000 7.319 71 M HA -0.244 4.236 4.480 -0.000 0.000 0.313 71 M C -1.055 175.247 176.300 0.004 0.000 0.480 71 M CA 2.614 57.919 55.300 0.009 0.000 1.311 71 M CB -1.213 31.393 32.600 0.011 0.000 0.421 71 M HN 0.488 nan 8.290 nan 0.000 0.852 72 D N 0.676 121.080 120.400 0.007 0.000 2.819 72 D HA 0.313 4.953 4.640 -0.000 0.000 0.232 72 D C -1.358 174.944 176.300 0.003 0.000 1.160 72 D CA -0.451 53.553 54.000 0.007 0.000 0.858 72 D CB 1.346 42.154 40.800 0.014 0.000 1.610 72 D HN 0.653 nan 8.370 nan 0.000 0.481 73 K N 3.495 123.896 120.400 0.002 0.000 2.416 73 K HA 0.029 4.349 4.320 -0.000 0.000 0.283 73 K C 1.005 177.607 176.600 0.003 0.000 1.037 73 K CA -0.079 56.208 56.287 -0.000 0.000 0.995 73 K CB 0.692 33.192 32.500 -0.000 0.000 0.938 73 K HN 0.552 nan 8.250 nan 0.000 0.475 74 R N 1.594 122.095 120.500 0.002 0.000 1.207 74 R HA -0.224 4.116 4.340 -0.000 0.000 0.017 74 R C 0.259 176.563 176.300 0.007 0.000 0.961 74 R CA 2.232 58.334 56.100 0.003 0.000 1.977 74 R CB -1.322 28.980 30.300 0.003 0.000 0.138 74 R HN 0.845 nan 8.270 nan 0.000 0.729 75 K N 0.823 121.228 120.400 0.008 0.000 2.867 75 K HA 0.017 4.337 4.320 -0.000 0.000 0.318 75 K C 1.306 177.914 176.600 0.014 0.000 1.081 75 K CA 1.432 57.725 56.287 0.010 0.000 1.275 75 K CB -0.231 32.275 32.500 0.011 0.000 1.472 75 K HN 0.682 nan 8.250 nan 0.000 0.514 76 R N -1.331 119.179 120.500 0.016 0.000 2.471 76 R HA 0.346 4.686 4.340 -0.000 0.000 0.367 76 R C -0.667 175.647 176.300 0.023 0.000 0.799 76 R CA -0.115 55.998 56.100 0.021 0.000 1.055 76 R CB 0.039 30.353 30.300 0.023 0.000 1.704 76 R HN 0.212 nan 8.270 nan 0.000 0.531 77 A N 3.270 126.102 122.820 0.020 0.000 2.880 77 A HA 0.403 4.723 4.320 -0.000 0.000 0.328 77 A C -2.193 175.405 177.584 0.024 0.000 1.440 77 A CA -1.791 50.258 52.037 0.021 0.000 1.068 77 A CB 0.060 19.070 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 0.545 63.660 63.100 0.025 0.000 0.858 78 P CB 0.003 31.722 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 -0.394 60.938 61.300 0.053 0.000 1.363 79 I CB -0.603 37.425 38.000 0.046 0.000 1.396 79 I HN 0.481 nan 8.210 nan 0.000 0.607 80 H N 3.691 122.783 119.070 0.036 0.000 3.157 80 H HA 0.035 4.591 4.556 -0.000 0.000 0.299 80 H C 0.144 175.500 175.328 0.048 0.000 0.961 80 H CA 0.167 56.243 56.048 0.048 0.000 1.428 80 H CB 1.028 30.822 29.762 0.053 0.000 1.459 80 H HN 0.307 nan 8.280 nan 0.000 0.566 81 V N 5.357 124.824 119.914 -0.745 0.000 2.355 81 V HA 0.062 4.182 4.120 -0.000 0.000 0.224 81 V C 0.487 176.334 176.094 -0.411 0.000 1.073 81 V CA 0.998 63.017 62.300 -0.467 0.000 1.059 81 V CB -0.113 31.555 31.823 -0.259 0.000 0.678 81 V HN 0.791 nan 8.190 nan 0.000 0.479 82 D N -3.159 117.041 120.400 -0.332 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 0.230 0.000 1.255 82 D CA -0.305 53.725 54.000 0.051 0.000 0.734 82 D CB 1.692 42.503 40.800 0.018 0.000 1.261 82 D HN 0.112 nan 8.370 nan 0.000 0.436 83 F N 1.844 121.842 119.950 0.081 0.000 3.127 83 F HA 0.338 4.865 4.527 -0.000 0.000 0.356 83 F C -2.033 173.870 175.800 0.171 0.000 1.208 83 F CA -0.571 57.508 58.000 0.132 0.000 1.250 83 F CB 0.084 39.185 39.000 0.169 0.000 1.581 83 F HN 0.200 nan 8.300 nan 0.000 0.691 84 Y N 5.642 125.777 120.300 -0.273 0.000 2.336 84 Y HA 0.660 5.210 4.550 -0.000 0.000 0.331 84 Y C 0.129 175.638 175.900 -0.652 0.000 1.211 84 Y CA -0.019 57.902 58.100 -0.298 0.000 1.346 84 Y CB 1.181 39.575 38.460 -0.110 0.000 1.271 84 Y HN 0.546 nan 8.280 nan 0.000 0.538 85 M N 3.629 123.195 119.600 -0.057 0.000 2.182 85 M HA 0.219 4.699 4.480 -0.000 0.000 0.266 85 M C -1.116 175.136 176.300 -0.080 0.000 0.989 85 M CA -0.999 54.176 55.300 -0.209 0.000 1.003 85 M CB 1.543 33.931 32.600 -0.353 0.000 1.812 85 M HN 0.341 nan 8.290 nan 0.000 0.472 86 V N 0.798 120.673 119.914 -0.066 0.000 2.459 86 V HA 0.258 4.378 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 0.620 62.893 62.300 -0.045 0.000 1.163 86 V CB -0.906 30.898 31.823 -0.032 0.000 1.109 86 V HN 1.021 nan 8.190 nan 0.000 0.473 87 T N 3.259 117.684 114.554 -0.215 0.000 3.795 87 T HA 0.458 4.808 4.350 -0.000 0.000 0.215 87 T C -0.981 173.373 174.700 -0.577 0.000 0.588 87 T CA -0.179 61.720 62.100 -0.335 0.000 1.174 87 T CB -0.261 68.317 68.868 -0.482 0.000 1.136 87 T HN 0.634 nan 8.240 nan 0.000 0.538 88 Y N 1.075 121.363 120.300 -0.021 0.000 2.203 88 Y HA 0.749 5.299 4.550 -0.000 0.000 0.144 88 Y C 1.439 177.339 175.900 0.000 0.000 2.089 88 Y CA 0.394 58.493 58.100 -0.001 0.000 1.391 88 Y CB -0.153 38.321 38.460 0.022 0.000 1.828 88 Y HN 0.464 nan 8.280 nan 0.000 0.271 89 G N -0.422 108.398 108.800 0.033 0.000 2.673 89 G HA2 0.220 4.180 3.960 -0.000 0.000 0.185 89 G HA3 0.220 4.180 3.960 -0.000 0.000 0.185 89 G C -0.766 174.140 174.900 0.012 0.000 1.731 89 G CA -0.083 45.040 45.100 0.039 0.000 0.788 89 G HN 0.201 nan 8.290 nan 0.000 0.793 90 E N 2.111 122.296 120.200 -0.025 0.000 3.170 90 E HA 0.330 4.680 4.350 -0.000 0.000 0.212 90 E C -1.537 175.050 176.600 -0.022 0.000 1.143 90 E CA -1.329 55.060 56.400 -0.017 0.000 1.139 90 E CB 0.571 30.264 29.700 -0.012 0.000 1.346 90 E HN 0.350 nan 8.360 nan 0.000 0.432 91 P HA 0.177 nan 4.420 nan 0.000 0.302 91 P C 0.154 177.453 177.300 -0.002 0.000 1.301 91 P CA -0.340 62.748 63.100 -0.020 0.000 0.745 91 P CB 0.665 32.354 31.700 -0.018 0.000 1.331 92 V N -5.263 114.654 119.914 0.005 0.000 5.071 92 V HA 0.527 4.647 4.120 -0.000 0.000 0.300 92 V C -0.380 175.731 176.094 0.028 0.000 1.520 92 V CA -0.601 61.706 62.300 0.011 0.000 0.822 92 V CB -0.462 31.362 31.823 0.001 0.000 1.318 92 V HN 0.815 nan 8.190 nan 0.000 0.446 93 E N -0.870 119.342 120.200 0.021 0.000 6.822 93 E HA -0.081 4.269 4.350 -0.000 0.000 0.220 93 E C -1.180 175.444 176.600 0.041 0.000 1.203 93 E CA 0.285 56.702 56.400 0.029 0.000 1.484 93 E CB -0.472 29.247 29.700 0.031 0.000 0.945 93 E HN 0.786 nan 8.360 nan 0.000 0.289 94 V N 2.991 122.922 119.914 0.028 0.000 2.919 94 V HA 0.566 4.686 4.120 -0.000 0.000 0.316 94 V C 0.263 176.373 176.094 0.028 0.000 1.077 94 V CA -0.068 62.248 62.300 0.026 0.000 0.977 94 V CB 2.004 33.835 31.823 0.014 0.000 1.039 94 V HN 0.532 nan 8.190 nan 0.000 0.441 95 S N 1.957 117.676 115.700 0.031 0.000 2.252 95 S HA 0.438 4.908 4.470 -0.000 0.000 0.180 95 S C -0.669 173.953 174.600 0.037 0.000 1.534 95 S CA -0.359 57.862 58.200 0.034 0.000 1.141 95 S CB 0.131 63.357 63.200 0.045 0.000 1.122 95 S HN 0.503 nan 8.310 nan 0.000 0.475 96 V N 6.920 126.853 119.914 0.031 0.000 2.326 96 V HA 0.307 4.427 4.120 -0.000 0.000 0.254 96 V C -0.938 175.177 176.094 0.037 0.000 1.022 96 V CA -1.382 60.937 62.300 0.032 0.000 1.074 96 V CB 0.591 32.427 31.823 0.022 0.000 1.305 96 V HN 0.595 nan 8.190 nan 0.000 0.506 97 P HA -0.252 nan 4.420 nan 0.000 0.225 97 P C 0.480 177.828 177.300 0.081 0.000 1.154 97 P CA 1.657 64.799 63.100 0.069 0.000 0.933 97 P CB 0.157 31.915 31.700 0.095 0.000 0.790 98 V N -0.431 119.533 119.914 0.083 0.000 3.585 98 V HA -0.196 3.924 4.120 -0.000 0.000 0.489 98 V C 0.617 176.799 176.094 0.147 0.000 0.682 98 V CA 0.772 63.122 62.300 0.084 0.000 2.013 98 V CB -2.363 29.482 31.823 0.037 0.000 2.442 98 V HN 0.542 nan 8.190 nan 0.000 0.504 99 H N 3.378 122.465 119.070 0.030 0.000 3.039 99 H HA 0.894 5.450 4.556 -0.000 0.000 0.234 99 H C 0.604 175.945 175.328 0.023 0.000 1.570 99 H CA 0.424 56.494 56.048 0.036 0.000 1.674 99 H CB 1.838 31.627 29.762 0.044 0.000 1.538 99 H HN 1.030 nan 8.280 nan 0.000 0.963 100 T N -0.726 113.607 114.554 -0.368 0.000 3.293 100 T HA 0.541 4.891 4.350 -0.000 0.000 0.320 100 T C -1.400 173.188 174.700 -0.187 0.000 0.995 100 T CA -0.869 61.080 62.100 -0.253 0.000 1.041 100 T CB 0.653 69.358 68.868 -0.271 0.000 1.058 100 T HN 0.531 nan 8.240 nan 0.000 0.453 101 T N 1.827 116.368 114.554 -0.022 0.000 3.105 101 T HA 0.853 5.203 4.350 -0.000 0.000 0.321 101 T C 0.159 174.874 174.700 0.025 0.000 1.135 101 T CA 0.007 62.130 62.100 0.039 0.000 1.053 101 T CB 1.381 70.328 68.868 0.131 0.000 1.133 101 T HN 1.728 nan 8.240 nan 0.000 0.463 102 G N 1.511 110.323 108.800 0.020 0.000 2.315 102 G HA2 0.074 4.034 3.960 -0.000 0.000 0.296 102 G HA3 0.074 4.034 3.960 -0.000 0.000 0.296 102 G C -0.120 174.784 174.900 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 0.190 120.694 120.500 0.007 0.000 2.297 103 R HA 0.356 4.696 4.340 -0.000 0.000 0.197 103 R C 0.992 177.293 176.300 0.002 0.000 0.943 103 R CA 1.285 57.388 56.100 0.005 0.000 1.038 103 R CB -0.451 29.852 30.300 0.006 0.000 0.957 103 R HN 1.773 nan 8.270 nan 0.000 0.484 104 S N 1.269 116.969 115.700 -0.000 0.000 3.516 104 S HA -0.150 4.320 4.470 -0.000 0.000 0.562 104 S C -0.387 174.213 174.600 0.001 0.000 0.655 104 S CA 0.194 58.393 58.200 -0.003 0.000 1.400 104 S CB -0.564 62.632 63.200 -0.006 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 0.003 0.000 3.254 105 Q HA 0.310 4.650 4.340 -0.000 0.000 0.315 105 Q C 1.537 177.541 176.000 0.005 0.000 1.405 105 Q CA 0.356 56.162 55.803 0.005 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 1.119 109.921 108.800 0.003 0.000 2.762 106 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.209 106 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.209 106 G C 0.509 175.411 174.900 0.004 0.000 1.134 106 G CA -0.290 44.812 45.100 0.003 0.000 0.781 106 G HN 0.507 nan 8.290 nan 0.000 0.528 107 E N 1.307 121.509 120.200 0.003 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 -0.152 56.250 56.400 0.004 0.000 1.667 107 E CB 0.350 30.052 29.700 0.003 0.000 1.336 107 E HN 0.318 nan 8.360 nan 0.000 0.492 108 V N -2.562 117.355 119.914 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 0.554 32.382 31.823 0.009 0.000 0.868 108 V HN 0.260 nan 8.190 nan 0.000 0.457 109 Q N 0.543 120.348 119.800 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 1.125 56.932 55.803 0.007 0.000 0.916 109 Q CB 1.916 30.660 28.738 0.009 0.000 1.299 109 Q HN 0.838 nan 8.270 nan 0.000 0.455 110 G N -0.010 108.793 108.800 0.006 0.000 1.932 110 G HA2 0.454 4.414 3.960 -0.000 0.000 0.260 110 G HA3 0.454 4.414 3.960 -0.000 0.000 0.260 110 G C -0.716 174.186 174.900 0.003 0.000 1.708 110 G CA 0.073 45.175 45.100 0.004 0.000 0.912 110 G HN 0.397 nan 8.290 nan 0.000 0.710 111 G N 0.844 109.645 108.800 0.001 0.000 2.380 111 G HA2 0.577 4.537 3.960 -0.000 0.000 0.305 111 G HA3 0.577 4.537 3.960 -0.000 0.000 0.305 111 G C -1.032 173.866 174.900 -0.004 0.000 1.672 111 G CA -0.811 44.288 45.100 -0.002 0.000 0.904 111 G HN 0.698 nan 8.290 nan 0.000 0.686 112 L N 1.008 122.227 121.223 -0.006 0.000 2.578 112 L HA 0.662 5.002 4.340 -0.000 0.000 0.259 112 L C 1.555 178.418 176.870 -0.012 0.000 1.082 112 L CA -0.809 54.026 54.840 -0.008 0.000 0.843 112 L CB 1.241 43.296 42.059 -0.007 0.000 1.535 112 L HN 0.582 nan 8.230 nan 0.000 0.510 113 V N 1.530 121.436 119.914 -0.014 0.000 2.975 113 V HA -0.155 3.965 4.120 -0.000 0.000 0.300 113 V C 0.336 176.412 176.094 -0.030 0.000 1.186 113 V CA -0.107 62.180 62.300 -0.022 0.000 1.311 113 V CB 0.196 32.005 31.823 -0.023 0.000 0.917 113 V HN 0.775 nan 8.190 nan 0.000 0.512 114 D N 5.763 126.139 120.400 -0.040 0.000 2.455 114 D HA -0.020 4.620 4.640 -0.000 0.000 0.265 114 D C 0.909 177.177 176.300 -0.053 0.000 1.284 114 D CA 0.025 53.995 54.000 -0.049 0.000 0.944 114 D CB 0.308 41.072 40.800 -0.060 0.000 1.121 114 D HN 0.395 nan 8.370 nan 0.000 0.525 115 I N 3.883 124.430 120.570 -0.037 0.000 2.286 115 I HA -0.122 4.048 4.170 -0.000 0.000 0.191 115 I C 1.208 177.312 176.117 -0.022 0.000 1.044 115 I CA 0.969 62.254 61.300 -0.025 0.000 1.359 115 I CB -1.762 36.232 38.000 -0.010 0.000 1.159 115 I HN 0.553 nan 8.210 nan 0.000 0.406 116 V N -1.009 118.906 119.914 0.001 0.000 3.532 116 V HA -0.176 3.944 4.120 -0.000 0.000 0.505 116 V C -0.106 176.026 176.094 0.063 0.000 0.682 116 V CA 0.545 62.865 62.300 0.033 0.000 2.056 116 V CB -1.472 30.349 31.823 -0.003 0.000 2.484 116 V HN 0.260 nan 8.190 nan 0.000 0.509 117 V N 3.541 123.540 119.914 0.141 0.000 3.380 117 V HA 0.276 4.396 4.120 -0.000 0.000 0.277 117 V C 1.022 177.171 176.094 0.093 0.000 1.590 117 V CA 0.848 63.199 62.300 0.085 0.000 1.019 117 V CB -0.117 31.726 31.823 0.034 0.000 0.828 117 V HN 1.156 nan 8.190 nan 0.000 0.427 118 H N 1.159 120.223 119.070 -0.010 0.000 2.540 118 H HA 0.214 4.770 4.556 -0.000 0.000 0.383 118 H C 0.878 176.201 175.328 -0.008 0.000 1.859 118 H CA 1.130 57.172 56.048 -0.009 0.000 1.451 118 H CB 0.073 29.831 29.762 -0.007 0.000 1.584 118 H HN 0.306 nan 8.280 nan 0.000 0.575 119 N N 0.072 118.855 118.700 0.138 0.000 2.658 119 N HA 0.172 4.912 4.740 -0.000 0.000 0.238 119 N C -1.984 173.560 175.510 0.057 0.000 1.495 119 N CA -0.022 53.064 53.050 0.060 0.000 0.883 119 N CB 0.349 38.841 38.487 0.010 0.000 1.463 119 N HN 0.164 nan 8.380 nan 0.000 0.531 120 L N 1.937 123.210 121.223 0.082 0.000 2.703 120 L HA 0.392 4.732 4.340 -0.000 0.000 0.257 120 L C -1.958 174.941 176.870 0.048 0.000 0.923 120 L CA -0.130 54.746 54.840 0.061 0.000 0.936 120 L CB 1.883 43.986 42.059 0.073 0.000 1.482 120 L HN 0.471 nan 8.230 nan 0.000 0.432 121 Q N 2.920 122.736 119.800 0.027 0.000 2.421 121 Q HA 0.521 4.861 4.340 -0.000 0.000 0.280 121 Q C -1.157 174.848 176.000 0.008 0.000 1.085 121 Q CA -0.534 55.275 55.803 0.011 0.000 0.807 121 Q CB 2.355 31.099 28.738 0.011 0.000 1.405 121 Q HN 0.552 nan 8.270 nan 0.000 0.419 122 I N 4.979 125.550 120.570 0.001 0.000 2.471 122 I HA 0.199 4.369 4.170 -0.000 0.000 0.294 122 I C -0.295 175.824 176.117 0.003 0.000 1.123 122 I CA 0.671 61.972 61.300 0.001 0.000 1.336 122 I CB -0.072 37.926 38.000 -0.003 0.000 1.430 122 I HN 0.617 nan 8.210 nan 0.000 0.533 123 V N 4.880 124.797 119.914 0.005 0.000 3.629 123 V HA 0.695 4.815 4.120 -0.000 0.000 0.194 123 V C 1.317 177.412 176.094 0.003 0.000 1.343 123 V CA 0.539 62.842 62.300 0.005 0.000 1.292 123 V CB -0.614 31.214 31.823 0.008 0.000 1.287 123 V HN 1.184 nan 8.190 nan 0.000 0.554 124 A N -0.407 122.415 122.820 0.003 0.000 1.485 124 A HA -0.125 4.195 4.320 -0.000 0.000 0.220 124 A C -1.051 176.531 177.584 -0.003 0.000 0.519 124 A CA 0.631 52.668 52.037 -0.000 0.000 1.115 124 A CB -3.530 15.470 19.000 -0.001 0.000 1.457 124 A HN 1.013 nan 8.150 nan 0.000 0.718 125 P HA -0.066 nan 4.420 nan 0.000 0.218 125 P C 1.107 178.399 177.300 -0.014 0.000 1.008 125 P CA 1.900 64.993 63.100 -0.011 0.000 0.795 125 P CB -0.891 30.801 31.700 -0.013 0.000 0.655 126 G N 5.067 113.859 108.800 -0.013 0.000 2.957 126 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.207 126 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.207 126 G C -0.778 174.111 174.900 -0.019 0.000 1.389 126 G CA 1.332 46.424 45.100 -0.014 0.000 0.796 126 G HN 0.409 nan 8.290 nan 0.000 0.704 127 P HA 0.003 nan 4.420 nan 0.000 0.207 127 P C 0.582 177.852 177.300 -0.051 0.000 0.938 127 P CA 0.712 63.794 63.100 -0.031 0.000 0.948 127 P CB 0.134 31.814 31.700 -0.032 0.000 0.643 128 R N -1.551 118.903 120.500 -0.077 0.000 4.706 128 R HA 0.231 4.571 4.340 -0.000 0.000 0.289 128 R C -0.455 175.758 176.300 -0.146 0.000 0.971 128 R CA -0.124 55.895 56.100 -0.134 0.000 1.370 128 R CB 0.546 30.723 30.300 -0.206 0.000 1.266 128 R HN 0.095 nan 8.270 nan 0.000 0.563 129 R N 2.441 122.870 120.500 -0.118 0.000 4.762 129 R HA 0.418 4.758 4.340 -0.000 0.000 0.049 129 R C -0.491 175.773 176.300 -0.060 0.000 0.758 129 R CA 1.088 57.133 56.100 -0.093 0.000 1.873 129 R CB -0.078 30.184 30.300 -0.062 0.000 1.352 129 R HN 0.573 nan 8.270 nan 0.000 0.427 130 I N 1.988 122.535 120.570 -0.038 0.000 7.265 130 I HA -0.183 3.987 4.170 -0.000 0.000 0.126 130 I C -2.260 173.851 176.117 -0.009 0.000 1.836 130 I CA -0.353 60.938 61.300 -0.015 0.000 2.040 130 I CB -0.941 37.058 38.000 -0.002 0.000 3.621 130 I HN 0.198 nan 8.210 nan 0.000 0.170 131 P HA 0.100 nan 4.420 nan 0.000 0.278 131 P C -0.445 176.854 177.300 -0.001 0.000 1.270 131 P CA -0.082 63.012 63.100 -0.010 0.000 0.800 131 P CB 0.390 32.083 31.700 -0.011 0.000 1.142 132 Q N 0.731 120.528 119.800 -0.005 0.000 2.616 132 Q HA 0.287 4.627 4.340 -0.000 0.000 0.250 132 Q C -1.349 174.648 176.000 -0.005 0.000 0.991 132 Q CA -0.185 55.617 55.803 -0.002 0.000 0.707 132 Q CB 0.487 29.221 28.738 -0.007 0.000 1.247 132 Q HN 0.236 nan 8.270 nan 0.000 0.491 133 E N 3.554 123.754 120.200 0.000 0.000 2.782 133 E HA 0.248 4.598 4.350 -0.000 0.000 0.372 133 E C -2.280 174.324 176.600 0.006 0.000 0.944 133 E CA -0.208 56.192 56.400 -0.000 0.000 0.749 133 E CB 1.095 30.793 29.700 -0.003 0.000 1.453 133 E HN 0.641 nan 8.360 nan 0.000 0.402 134 L N 2.913 124.143 121.223 0.011 0.000 2.789 134 L HA 0.507 4.847 4.340 -0.000 0.000 0.258 134 L C -1.315 175.569 176.870 0.024 0.000 0.966 134 L CA -0.421 54.429 54.840 0.016 0.000 0.916 134 L CB 1.558 43.629 42.059 0.019 0.000 1.475 134 L HN 0.196 nan 8.230 nan 0.000 0.418 135 V N 0.916 120.846 119.914 0.026 0.000 5.082 135 V HA 0.566 4.686 4.120 -0.000 0.000 0.154 135 V C -0.045 176.070 176.094 0.035 0.000 0.918 135 V CA 0.109 62.429 62.300 0.034 0.000 1.435 135 V CB 0.330 32.169 31.823 0.026 0.000 2.319 135 V HN 0.828 nan 8.190 nan 0.000 0.393 136 V N 3.882 123.811 119.914 0.025 0.000 3.814 136 V HA -0.122 3.998 4.120 -0.000 0.000 0.480 136 V C 0.155 176.258 176.094 0.016 0.000 0.682 136 V CA 1.380 63.690 62.300 0.018 0.000 1.959 136 V CB -1.430 30.401 31.823 0.013 0.000 2.372 136 V HN 1.151 nan 8.190 nan 0.000 0.501 137 D N 1.072 121.477 120.400 0.009 0.000 2.404 137 D HA -0.112 4.528 4.640 -0.000 0.000 0.754 137 D C 0.626 176.925 176.300 -0.001 0.000 0.396 137 D CA 0.743 54.742 54.000 -0.002 0.000 1.253 137 D CB -0.356 40.446 40.800 0.004 0.000 1.156 137 D HN 1.025 nan 8.370 nan 0.000 0.335 138 V N 0.481 120.401 119.914 0.010 0.000 2.801 138 V HA 0.424 4.544 4.120 -0.000 0.000 0.145 138 V C 0.877 176.981 176.094 0.016 0.000 1.059 138 V CA 1.128 63.435 62.300 0.012 0.000 1.425 138 V CB -1.372 30.461 31.823 0.015 0.000 0.956 138 V HN 0.312 nan 8.190 nan 0.000 0.425 139 T N 1.460 116.026 114.554 0.019 0.000 3.177 139 T HA -0.132 4.218 4.350 -0.000 0.000 0.439 139 T C 0.111 174.829 174.700 0.031 0.000 0.771 139 T CA 0.927 63.041 62.100 0.024 0.000 2.254 139 T CB -2.129 66.755 68.868 0.028 0.000 1.667 139 T HN 1.504 nan 8.240 nan 0.000 0.619 140 K N 0.099 120.514 120.400 0.024 0.000 4.768 140 K HA -0.258 4.062 4.320 -0.000 0.000 0.286 140 K C 0.487 177.111 176.600 0.039 0.000 0.770 140 K CA 1.196 57.498 56.287 0.026 0.000 0.824 140 K CB -1.252 31.260 32.500 0.020 0.000 1.900 140 K HN 0.841 nan 8.250 nan 0.000 0.407 141 M N 1.126 120.748 119.600 0.036 0.000 2.513 141 M HA 0.101 4.581 4.480 -0.000 0.000 0.341 141 M C 0.331 176.662 176.300 0.051 0.000 1.689 141 M CA 0.830 56.158 55.300 0.047 0.000 1.202 141 M CB 0.274 32.886 32.600 0.020 0.000 1.996 141 M HN 0.702 nan 8.290 nan 0.000 0.458 142 N N 3.014 121.762 118.700 0.081 0.000 2.702 142 N HA 0.448 5.188 4.740 -0.000 0.000 0.357 142 N C -1.398 174.159 175.510 0.078 0.000 0.955 142 N CA -0.548 52.538 53.050 0.061 0.000 1.723 142 N CB 0.979 39.485 38.487 0.033 0.000 0.786 142 N HN 0.605 nan 8.380 nan 0.000 1.632 143 I N 0.336 120.924 120.570 0.030 0.000 2.728 143 I HA 0.305 4.475 4.170 -0.000 0.000 0.286 143 I C -1.003 175.059 176.117 -0.091 0.000 1.623 143 I CA 0.764 62.038 61.300 -0.043 0.000 1.048 143 I CB 1.179 39.170 38.000 -0.016 0.000 1.474 143 I HN 0.693 nan 8.210 nan 0.000 0.439 144 G N 5.016 113.702 108.800 -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 -0.273 174.559 174.900 -0.112 0.000 1.000 144 G CA 0.511 45.528 45.100 -0.138 0.000 0.680 144 G HN 0.686 nan 8.290 nan 0.000 0.514 145 D N -1.437 118.878 120.400 -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 0.582 54.559 54.000 -0.038 0.000 1.556 145 D CB 0.109 40.920 40.800 0.019 0.000 1.646 145 D HN 0.549 nan 8.370 nan 0.000 0.205 146 H N -0.355 118.712 119.070 -0.004 0.000 4.512 146 H HA -0.163 4.393 4.556 -0.000 0.000 0.252 146 H C -0.954 174.370 175.328 -0.006 0.000 0.544 146 H CA 0.505 56.549 56.048 -0.006 0.000 0.682 146 H CB 0.019 29.777 29.762 -0.007 0.000 0.983 146 H HN 0.281 nan 8.280 nan 0.000 0.303 147 I N 1.963 122.592 120.570 0.097 0.000 2.630 147 I HA 0.238 4.408 4.170 -0.000 0.000 0.279 147 I C 0.083 176.201 176.117 0.002 0.000 1.235 147 I CA 0.386 61.711 61.300 0.043 0.000 1.096 147 I CB 0.968 38.986 38.000 0.031 0.000 1.318 147 I HN 0.754 nan 8.210 nan 0.000 0.457 148 T N 3.294 117.849 114.554 0.002 0.000 2.061 148 T HA 0.852 5.202 4.350 -0.000 0.000 0.190 148 T C 0.071 174.761 174.700 -0.016 0.000 0.781 148 T CA -0.086 62.001 62.100 -0.023 0.000 1.192 148 T CB 0.948 69.796 68.868 -0.032 0.000 2.891 148 T HN 0.720 nan 8.240 nan 0.000 0.450 149 A N -0.893 121.915 122.820 -0.020 0.000 2.343 149 A HA 0.816 5.136 4.320 -0.000 0.000 0.308 149 A C 0.473 178.052 177.584 -0.008 0.000 1.092 149 A CA -0.104 51.924 52.037 -0.015 0.000 0.751 149 A CB 0.980 19.965 19.000 -0.025 0.000 1.203 149 A HN 1.709 nan 8.150 nan 0.000 0.452 150 G N 0.884 109.683 108.800 -0.002 0.000 4.276 150 G HA2 0.220 4.180 3.960 -0.000 0.000 0.178 150 G HA3 0.220 4.180 3.960 -0.000 0.000 0.178 150 G C 0.119 175.020 174.900 0.002 0.000 0.785 150 G CA 1.080 46.180 45.100 0.001 0.000 0.853 150 G HN 0.794 nan 8.290 nan 0.000 0.428 151 D N -0.788 119.614 120.400 0.003 0.000 2.300 151 D HA 0.102 4.742 4.640 -0.000 0.000 0.166 151 D C 1.452 177.754 176.300 0.004 0.000 1.455 151 D CA 0.947 54.949 54.000 0.003 0.000 1.341 151 D CB -0.484 40.318 40.800 0.004 0.000 2.309 151 D HN 0.984 nan 8.370 nan 0.000 0.293 152 I N -1.044 119.530 120.570 0.006 0.000 3.944 152 I HA -0.362 3.808 4.170 -0.000 0.000 0.142 152 I C -0.283 175.838 176.117 0.006 0.000 1.034 152 I CA 1.010 62.314 61.300 0.007 0.000 2.464 152 I CB -0.587 37.417 38.000 0.007 0.000 1.345 152 I HN 0.180 nan 8.210 nan 0.000 0.424 153 K N 1.731 122.135 120.400 0.007 0.000 2.220 153 K HA 0.430 4.750 4.320 -0.000 0.000 0.283 153 K C -0.735 175.868 176.600 0.006 0.000 1.098 153 K CA -0.241 56.050 56.287 0.006 0.000 0.928 153 K CB 0.202 32.707 32.500 0.008 0.000 1.214 153 K HN 0.455 nan 8.250 nan 0.000 0.442 154 L N 7.615 128.840 121.223 0.004 0.000 2.297 154 L HA 0.332 4.672 4.340 -0.000 0.000 0.277 154 L C -1.889 174.982 176.870 0.002 0.000 1.040 154 L CA -1.568 53.274 54.840 0.003 0.000 0.867 154 L CB 0.399 42.459 42.059 0.002 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 -0.798 176.501 177.300 -0.003 0.000 0.812 155 P CA 1.850 64.949 63.100 -0.001 0.000 1.000 155 P CB -0.063 31.637 31.700 -0.001 0.000 0.900 156 E N -1.659 118.538 120.200 -0.004 0.000 2.565 156 E HA 0.518 4.868 4.350 -0.000 0.000 0.343 156 E C 0.154 176.751 176.600 -0.005 0.000 0.968 156 E CA -0.192 56.205 56.400 -0.005 0.000 0.773 156 E CB 0.789 30.484 29.700 -0.008 0.000 1.513 156 E HN 0.650 nan 8.360 nan 0.000 0.384 157 G N 1.403 110.201 108.800 -0.004 0.000 2.145 157 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.203 157 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.203 157 G C -0.205 174.694 174.900 -0.002 0.000 1.096 157 G CA -0.070 45.029 45.100 -0.003 0.000 1.282 157 G HN 0.726 nan 8.290 nan 0.000 0.474 158 C N -1.356 117.943 119.300 -0.002 0.000 3.387 158 C HA 0.971 5.431 4.460 -0.000 0.000 0.361 158 C C -0.056 174.934 174.990 -0.001 0.000 3.137 158 C CA 0.313 59.331 59.018 -0.001 0.000 1.405 158 C CB 1.281 29.020 27.740 -0.001 0.000 3.576 158 C HN 1.062 nan 8.230 nan 0.000 0.496 159 T N 0.947 115.500 114.554 -0.001 0.000 2.903 159 T HA 0.768 5.118 4.350 -0.000 0.000 0.299 159 T C -1.453 173.247 174.700 -0.001 0.000 1.093 159 T CA -0.364 61.735 62.100 -0.001 0.000 1.002 159 T CB 1.258 70.126 68.868 0.000 0.000 1.127 159 T HN 0.486 nan 8.240 nan 0.000 0.488 160 L N 1.348 122.571 121.223 -0.001 0.000 2.562 160 L HA 0.708 5.048 4.340 -0.000 0.000 0.266 160 L C 0.101 176.971 176.870 -0.000 0.000 0.949 160 L CA -0.544 54.296 54.840 -0.001 0.000 0.879 160 L CB 1.626 43.684 42.059 -0.002 0.000 1.278 160 L HN 0.921 nan 8.230 nan 0.000 0.404 161 A N 2.215 125.035 122.820 0.000 0.000 1.674 161 A HA 0.871 5.191 4.320 -0.000 0.000 0.144 161 A C 0.581 178.165 177.584 0.001 0.000 1.502 161 A CA 1.079 53.117 52.037 0.001 0.000 1.644 161 A CB 0.126 19.128 19.000 0.002 0.000 1.505 161 A HN 0.723 nan 8.150 nan 0.000 1.092 162 A N -1.077 121.744 122.820 0.001 0.000 1.554 162 A HA 0.512 4.832 4.320 -0.000 0.000 0.198 162 A C -1.330 176.254 177.584 0.001 0.000 1.649 162 A CA 0.889 52.927 52.037 0.001 0.000 1.362 162 A CB 0.365 19.366 19.000 0.002 0.000 1.254 162 A HN 0.335 nan 8.150 nan 0.000 0.492 163 D N 0.966 121.367 120.400 0.002 0.000 2.386 163 D HA 0.504 5.144 4.640 -0.000 0.000 0.247 163 D C -2.907 173.395 176.300 0.002 0.000 1.336 163 D CA -0.729 53.272 54.000 0.002 0.000 0.976 163 D CB 1.430 42.231 40.800 0.003 0.000 1.257 163 D HN 0.024 nan 8.370 nan 0.000 0.570 164 P HA 0.229 nan 4.420 nan 0.000 0.262 164 P C -0.578 176.721 177.300 -0.000 0.000 1.455 164 P CA 0.212 63.312 63.100 0.000 0.000 1.217 164 P CB 0.299 31.999 31.700 0.001 0.000 1.625 165 E N 1.620 121.819 120.200 -0.002 0.000 2.903 165 E HA 0.126 4.476 4.350 -0.000 0.000 0.300 165 E C -0.655 175.940 176.600 -0.008 0.000 1.063 165 E CA -0.077 56.321 56.400 -0.003 0.000 1.040 165 E CB -0.817 28.884 29.700 0.001 0.000 1.244 165 E HN 0.048 nan 8.360 nan 0.000 0.400 166 L N 0.068 121.282 121.223 -0.016 0.000 2.584 166 L HA 0.490 4.830 4.340 -0.000 0.000 0.153 166 L C 1.582 178.423 176.870 -0.049 0.000 1.336 166 L CA 1.809 56.632 54.840 -0.028 0.000 2.295 166 L CB -0.074 41.962 42.059 -0.038 0.000 2.581 166 L HN 0.526 nan 8.230 nan 0.000 0.640 167 T N -5.037 109.459 114.554 -0.097 0.000 3.550 167 T HA 0.328 4.678 4.350 -0.000 0.000 0.261 167 T C 0.899 175.505 174.700 -0.158 0.000 0.990 167 T CA 0.651 62.679 62.100 -0.120 0.000 1.142 167 T CB -0.436 68.352 68.868 -0.133 0.000 1.173 167 T HN 0.427 nan 8.240 nan 0.000 0.405 168 V N 2.091 121.849 119.914 -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 -0.157 0.000 0.770 168 V CA 1.810 63.975 62.300 -0.225 0.000 3.097 168 V CB -2.269 29.480 31.823 -0.123 0.000 0.182 168 V HN 1.024 nan 8.190 nan 0.000 0.066 169 V N -1.942 117.913 119.914 -0.099 0.000 2.231 169 V HA -0.107 4.013 4.120 -0.000 0.000 0.248 169 V C 1.683 177.721 176.094 -0.094 0.000 1.054 169 V CA 2.966 65.219 62.300 -0.079 0.000 1.015 169 V CB -1.049 30.744 31.823 -0.051 0.000 0.638 169 V HN 2.684 nan 8.190 nan 0.000 0.444 170 S N -1.394 114.243 115.700 -0.105 0.000 3.109 170 S HA -0.191 4.279 4.470 -0.000 0.000 0.632 170 S C 0.335 174.832 174.600 -0.172 0.000 2.927 170 S CA 1.558 59.661 58.200 -0.162 0.000 3.233 170 S CB -1.132 61.964 63.200 -0.173 0.000 0.325 170 S HN 1.124 nan 8.310 nan 0.000 1.720 171 V N 0.544 120.303 119.914 -0.258 0.000 5.043 171 V HA 0.462 4.582 4.120 -0.000 0.000 0.147 171 V C 0.425 176.443 176.094 -0.127 0.000 0.943 171 V CA 0.091 62.282 62.300 -0.181 0.000 1.408 171 V CB -1.067 30.636 31.823 -0.200 0.000 2.221 171 V HN 1.162 nan 8.190 nan 0.000 0.440 172 L N 1.699 122.851 121.223 -0.119 0.000 3.887 172 L HA -0.156 4.184 4.340 -0.000 0.000 0.546 172 L C -1.937 174.916 176.870 -0.028 0.000 1.196 172 L CA -0.750 54.059 54.840 -0.050 0.000 0.777 172 L CB -2.198 39.827 42.059 -0.056 0.000 1.346 172 L HN 0.399 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 63.095 63.100 -0.008 0.000 0.800 173 P CB 0.000 31.701 31.700 0.002 0.000 0.726