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 1vow_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 0.000 176.281 176.300 -0.032 0.000 1.140 1 M CA 0.000 55.264 55.300 -0.060 0.000 0.988 1 M CB 0.000 32.547 32.600 -0.088 0.000 1.302 2 E N 0.457 120.656 120.200 -0.003 0.000 2.672 2 E HA 0.571 4.921 4.350 -0.000 0.000 0.235 2 E C -0.437 176.139 176.600 -0.039 0.000 0.906 2 E CA -0.574 55.813 56.400 -0.022 0.000 0.973 2 E CB 1.916 31.607 29.700 -0.015 0.000 1.478 2 E HN 0.105 nan 8.360 nan 0.000 0.430 3 L N -0.679 120.494 121.223 -0.084 0.000 3.944 3 L HA 0.079 4.419 4.340 -0.000 0.000 0.198 3 L C 0.760 177.518 176.870 -0.186 0.000 1.162 3 L CA 1.765 56.498 54.840 -0.178 0.000 1.054 3 L CB -0.858 41.010 42.059 -0.318 0.000 1.673 3 L HN 1.103 nan 8.230 nan 0.000 0.737 4 T N 0.084 114.499 114.554 -0.232 0.000 1.611 4 T HA -0.146 4.204 4.350 -0.000 0.000 0.771 4 T C 0.527 175.204 174.700 -0.038 0.000 0.998 4 T CA 1.436 63.467 62.100 -0.115 0.000 4.060 4 T CB -1.874 66.975 68.868 -0.031 0.000 2.308 4 T HN 2.366 nan 8.240 nan 0.000 0.396 5 A N 0.214 123.087 122.820 0.089 0.000 3.938 5 A HA 0.308 4.628 4.320 -0.000 0.000 0.617 5 A C 0.573 178.364 177.584 0.346 0.000 0.745 5 A CA 2.210 54.357 52.037 0.183 0.000 0.311 5 A CB -1.824 17.287 19.000 0.185 0.000 3.551 5 A HN 2.555 nan 8.150 nan 0.000 0.519 6 K N -1.013 119.517 120.400 0.217 0.000 3.152 6 K HA 0.321 4.641 4.320 -0.000 0.000 0.247 6 K C -2.470 174.132 176.600 0.003 0.000 2.313 6 K CA 0.658 57.012 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 0.728 nan 8.250 nan 0.000 0.508 7 P HA -0.174 nan 4.420 nan 0.000 0.202 7 P C -0.847 176.428 177.300 -0.041 0.000 0.963 7 P CA 0.932 64.026 63.100 -0.011 0.000 0.900 7 P CB -0.068 31.635 31.700 0.005 0.000 0.954 8 R N 0.622 121.093 120.500 -0.049 0.000 2.343 8 R HA 0.024 4.364 4.340 -0.000 0.000 0.202 8 R C 1.036 177.308 176.300 -0.046 0.000 1.023 8 R CA 0.742 56.804 56.100 -0.063 0.000 1.084 8 R CB -0.332 29.933 30.300 -0.057 0.000 0.956 8 R HN 0.540 nan 8.270 nan 0.000 0.478 9 T N -3.673 110.861 114.554 -0.034 0.000 2.916 9 T HA 0.350 4.700 4.350 -0.000 0.000 0.292 9 T C -2.645 172.042 174.700 -0.022 0.000 1.055 9 T CA -2.233 59.851 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 0.203 nan 4.420 nan 0.000 0.259 10 P C 0.868 178.164 177.300 -0.006 0.000 1.480 10 P CA -0.090 63.003 63.100 -0.012 0.000 0.842 10 P CB 0.050 31.744 31.700 -0.009 0.000 1.513 11 K N 0.107 120.504 120.400 -0.007 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 1.026 57.310 56.287 -0.004 0.000 0.947 11 K CB -0.579 31.918 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 56.062 55.803 0.001 0.000 1.026 12 Q CB -0.005 28.736 28.738 0.004 0.000 1.630 12 Q HN 0.154 nan 8.270 nan 0.000 0.553 13 K N 1.005 121.407 120.400 0.004 0.000 2.596 13 K HA 0.171 4.491 4.320 -0.000 0.000 0.202 13 K C -0.666 175.942 176.600 0.013 0.000 1.638 13 K CA -0.204 56.091 56.287 0.012 0.000 1.022 13 K CB 1.232 33.735 32.500 0.006 0.000 1.382 13 K HN 0.259 nan 8.250 nan 0.000 0.622 14 L N 1.989 123.215 121.223 0.006 0.000 2.527 14 L HA 0.362 4.702 4.340 -0.000 0.000 0.261 14 L C -1.458 175.412 176.870 -0.001 0.000 1.534 14 L CA 0.166 55.008 54.840 0.005 0.000 0.757 14 L CB 0.858 42.920 42.059 0.005 0.000 0.999 14 L HN 0.034 nan 8.230 nan 0.000 0.517 15 D N 1.212 121.609 120.400 -0.005 0.000 2.411 15 D HA 0.181 4.821 4.640 -0.000 0.000 0.239 15 D C 0.720 177.010 176.300 -0.016 0.000 1.307 15 D CA 0.026 54.021 54.000 -0.009 0.000 0.930 15 D CB 1.993 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 0.488 120.679 120.200 -0.015 0.000 3.221 16 E HA -0.230 4.120 4.350 -0.000 0.000 0.410 16 E C -0.512 176.069 176.600 -0.031 0.000 1.531 16 E CA 1.135 57.522 56.400 -0.020 0.000 1.285 16 E CB -1.003 28.684 29.700 -0.023 0.000 1.542 16 E HN 0.335 nan 8.360 nan 0.000 0.482 17 S N 1.861 117.532 115.700 -0.047 0.000 2.410 17 S HA 0.563 5.033 4.470 -0.000 0.000 0.304 17 S C 0.444 174.983 174.600 -0.101 0.000 1.095 17 S CA 0.210 58.363 58.200 -0.078 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 2.644 122.185 119.600 -0.099 0.000 3.069 18 M HA 0.503 4.983 4.480 -0.000 0.000 0.481 18 M C -1.425 174.849 176.300 -0.043 0.000 1.910 18 M CA -0.429 54.814 55.300 -0.095 0.000 0.829 18 M CB 0.032 32.603 32.600 -0.047 0.000 3.388 18 M HN 0.506 nan 8.290 nan 0.000 0.512 19 I N -0.916 119.662 120.570 0.014 0.000 2.586 19 I HA 0.832 5.002 4.170 -0.000 0.000 0.305 19 I C 0.514 176.697 176.117 0.110 0.000 0.683 19 I CA 2.418 63.769 61.300 0.084 0.000 2.888 19 I CB 0.759 38.844 38.000 0.141 0.000 1.592 19 I HN 1.212 nan 8.210 nan 0.000 0.512 20 A N 0.532 123.433 122.820 0.134 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 1.071 53.128 52.037 0.033 0.000 1.391 20 A CB -1.123 17.864 19.000 -0.022 0.000 1.156 20 A HN 2.188 nan 8.150 nan 0.000 0.432 21 A N -1.631 121.268 122.820 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 0.004 0.000 0.139 21 A CA 0.829 52.980 52.037 0.191 0.000 0.032 21 A CB -1.485 17.665 19.000 0.248 0.000 3.974 21 A HN 2.205 nan 8.150 nan 0.000 0.548 22 V N 1.885 121.921 119.914 0.204 0.000 2.925 22 V HA 0.973 5.093 4.120 -0.000 0.000 0.311 22 V C 0.119 176.357 176.094 0.239 0.000 1.104 22 V CA 0.475 62.857 62.300 0.137 0.000 0.954 22 V CB 1.921 33.862 31.823 0.196 0.000 1.022 22 V HN 2.763 nan 8.190 nan 0.000 0.427 23 A N 4.596 127.450 122.820 0.057 0.000 2.517 23 A HA 0.832 5.152 4.320 -0.000 0.000 0.297 23 A C -1.589 175.865 177.584 -0.218 0.000 1.050 23 A CA -0.221 51.853 52.037 0.062 0.000 0.694 23 A CB 1.501 20.574 19.000 0.122 0.000 1.277 23 A HN 1.021 nan 8.150 nan 0.000 0.400 24 Y N 1.074 121.424 120.300 0.083 0.000 2.830 24 Y HA 0.157 4.707 4.550 -0.000 0.000 0.248 24 Y C 0.674 176.589 175.900 0.024 0.000 1.119 24 Y CA -0.668 57.494 58.100 0.104 0.000 1.164 24 Y CB 0.284 38.856 38.460 0.187 0.000 1.237 24 Y HN 0.835 nan 8.280 nan 0.000 0.598 25 N N 0.950 119.575 118.700 -0.124 0.000 2.237 25 N HA -0.065 4.675 4.740 -0.000 0.000 0.222 25 N C 0.104 175.422 175.510 -0.321 0.000 1.311 25 N CA -0.130 52.622 53.050 -0.496 0.000 0.880 25 N CB 0.420 38.513 38.487 -0.656 0.000 1.106 25 N HN 0.023 nan 8.380 nan 0.000 0.435 26 K N 1.935 122.101 120.400 -0.389 0.000 2.367 26 K HA -0.144 4.176 4.320 -0.000 0.000 0.275 26 K C -0.745 175.817 176.600 -0.064 0.000 1.125 26 K CA 0.583 56.773 56.287 -0.161 0.000 1.133 26 K CB -0.655 31.769 32.500 -0.128 0.000 0.875 26 K HN 0.496 nan 8.250 nan 0.000 0.467 27 E N 2.211 122.403 120.200 -0.012 0.000 2.246 27 E HA -0.309 4.041 4.350 -0.000 0.000 0.211 27 E C -1.044 175.562 176.600 0.009 0.000 1.278 27 E CA 0.739 57.147 56.400 0.013 0.000 0.694 27 E CB -1.418 28.299 29.700 0.028 0.000 1.166 27 E HN 0.732 nan 8.360 nan 0.000 0.370 28 N N 0.504 119.192 118.700 -0.020 0.000 3.111 28 N HA 0.121 4.861 4.740 -0.000 0.000 0.200 28 N C -0.733 174.714 175.510 -0.105 0.000 1.464 28 N CA -0.071 52.964 53.050 -0.025 0.000 0.758 28 N CB 0.473 38.959 38.487 -0.002 0.000 1.548 28 N HN 0.280 nan 8.380 nan 0.000 0.595 29 N N 0.992 119.585 118.700 -0.179 0.000 1.827 29 N HA 0.428 5.168 4.740 -0.000 0.000 0.242 29 N C -0.583 174.656 175.510 -0.453 0.000 1.168 29 N CA 0.526 53.320 53.050 -0.427 0.000 0.976 29 N CB 0.269 38.532 38.487 -0.372 0.000 1.324 29 N HN 0.021 nan 8.380 nan 0.000 0.418 30 V N -0.444 119.207 119.914 -0.438 0.000 3.780 30 V HA -0.232 3.888 4.120 -0.000 0.000 0.538 30 V C -0.510 175.276 176.094 -0.514 0.000 0.682 30 V CA 0.674 62.688 62.300 -0.477 0.000 2.101 30 V CB -1.006 30.437 31.823 -0.632 0.000 2.498 30 V HN 0.647 nan 8.190 nan 0.000 0.519 31 S N 1.060 116.476 115.700 -0.472 0.000 2.664 31 S HA 0.714 5.184 4.470 -0.000 0.000 0.262 31 S C -0.275 174.164 174.600 -0.268 0.000 1.229 31 S CA -0.647 57.367 58.200 -0.311 0.000 1.151 31 S CB 0.098 63.181 63.200 -0.196 0.000 1.054 31 S HN 0.552 nan 8.310 nan 0.000 0.483 32 F N 2.968 122.917 119.950 -0.002 0.000 2.119 32 F HA 0.689 5.216 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 0.828 58.840 58.000 0.020 0.000 1.117 32 F CB -0.330 38.700 39.000 0.050 0.000 2.200 32 F HN 0.650 nan 8.300 nan 0.000 0.659 33 A N -1.696 121.306 122.820 0.304 0.000 1.950 33 A HA 0.531 4.851 4.320 -0.000 0.000 0.132 33 A C -0.731 176.936 177.584 0.138 0.000 1.544 33 A CA 0.051 52.186 52.037 0.164 0.000 2.723 33 A CB -0.248 18.814 19.000 0.104 0.000 2.842 33 A HN 0.539 nan 8.150 nan 0.000 1.249 34 L N 0.004 121.276 121.223 0.081 0.000 0.584 34 L HA -0.144 4.196 4.340 -0.000 0.000 0.356 34 L C -0.756 176.016 176.870 -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 41.509 42.059 0.234 0.000 0.010 34 L HN 0.806 nan 8.230 nan 0.000 0.091 35 D N 0.714 120.896 120.400 -0.363 0.000 2.132 35 D HA 0.296 4.936 4.640 -0.000 0.000 0.265 35 D C 0.557 176.115 176.300 -1.237 0.000 1.194 35 D CA 0.114 53.758 54.000 -0.593 0.000 0.988 35 D CB 0.177 40.714 40.800 -0.439 0.000 1.167 35 D HN 0.489 nan 8.370 nan 0.000 0.517 36 R N -0.079 119.777 120.500 -1.073 0.000 3.021 36 R HA 0.073 4.413 4.340 -0.000 0.000 0.206 36 R C -0.057 176.079 176.300 -0.273 0.000 1.593 36 R CA -0.171 55.420 56.100 -0.847 0.000 1.243 36 R CB 0.275 30.387 30.300 -0.314 0.000 1.573 36 R HN 0.318 nan 8.270 nan 0.000 0.640 37 K N 0.663 121.026 120.400 -0.061 0.000 2.786 37 K HA 0.354 4.674 4.320 -0.000 0.000 0.224 37 K C 0.565 177.323 176.600 0.264 0.000 1.089 37 K CA 0.695 57.059 56.287 0.128 0.000 1.162 37 K CB 0.302 32.887 32.500 0.142 0.000 1.585 37 K HN 0.243 nan 8.250 nan 0.000 0.466 38 A N 1.364 124.393 122.820 0.348 0.000 3.019 38 A HA 0.278 4.598 4.320 -0.000 0.000 0.262 38 A C -0.894 176.786 177.584 0.161 0.000 1.509 38 A CA -0.272 51.877 52.037 0.186 0.000 1.159 38 A CB -0.807 18.240 19.000 0.079 0.000 1.042 38 A HN 0.311 nan 8.150 nan 0.000 0.641 39 F N 0.553 120.504 119.950 0.001 0.000 2.387 39 F HA 0.385 4.912 4.527 -0.000 0.000 0.332 39 F C 0.433 176.240 175.800 0.011 0.000 1.174 39 F CA -0.699 57.300 58.000 -0.001 0.000 1.257 39 F CB 0.745 39.742 39.000 -0.005 0.000 1.569 39 F HN 0.343 nan 8.300 nan 0.000 0.554 40 D N 0.410 120.870 120.400 0.101 0.000 4.559 40 D HA 0.009 4.649 4.640 -0.000 0.000 0.212 40 D C 0.623 176.956 176.300 0.056 0.000 1.399 40 D CA 0.092 54.144 54.000 0.087 0.000 0.822 40 D CB -0.118 40.740 40.800 0.096 0.000 1.402 40 D HN 0.227 nan 8.370 nan 0.000 0.901 41 R N -0.052 120.458 120.500 0.016 0.000 2.552 41 R HA 0.601 4.941 4.340 -0.000 0.000 0.314 41 R C 1.080 177.395 176.300 0.026 0.000 1.041 41 R CA 0.630 56.734 56.100 0.005 0.000 1.076 41 R CB 0.156 30.434 30.300 -0.036 0.000 1.290 41 R HN 0.164 nan 8.270 nan 0.000 0.563 42 A N 0.135 122.993 122.820 0.063 0.000 2.260 42 A HA 0.030 4.350 4.320 -0.000 0.000 0.208 42 A C 0.100 177.780 177.584 0.159 0.000 1.588 42 A CA 0.207 52.311 52.037 0.111 0.000 0.600 42 A CB -0.558 18.521 19.000 0.131 0.000 1.142 42 A HN 0.304 nan 8.150 nan 0.000 0.494 43 F N 1.277 121.249 119.950 0.037 0.000 2.613 43 F HA 0.342 4.869 4.527 -0.000 0.000 0.341 43 F C 1.262 177.086 175.800 0.039 0.000 1.288 43 F CA 0.235 58.261 58.000 0.042 0.000 1.103 43 F CB -0.127 38.899 39.000 0.044 0.000 1.423 43 F HN 0.309 nan 8.300 nan 0.000 0.651 44 R N 1.625 122.033 120.500 -0.152 0.000 4.897 44 R HA 0.123 4.463 4.340 -0.000 0.000 0.090 44 R C -0.635 175.559 176.300 -0.176 0.000 0.661 44 R CA -0.204 55.817 56.100 -0.132 0.000 1.205 44 R CB 0.536 30.818 30.300 -0.031 0.000 1.492 44 R HN 0.421 nan 8.270 nan 0.000 0.398 45 Q N 0.569 120.303 119.800 -0.110 0.000 3.405 45 Q HA 0.078 4.418 4.340 -0.000 0.000 0.184 45 Q C -1.564 174.412 176.000 -0.039 0.000 0.784 45 Q CA 0.158 55.904 55.803 -0.096 0.000 0.963 45 Q CB 1.004 29.693 28.738 -0.081 0.000 1.539 45 Q HN 0.249 nan 8.270 nan 0.000 0.486 46 Q N -0.017 119.767 119.800 -0.028 0.000 1.256 46 Q HA 0.064 4.404 4.340 -0.000 0.000 0.123 46 Q C -1.076 174.944 176.000 0.034 0.000 0.737 46 Q CA 0.540 56.348 55.803 0.008 0.000 0.597 46 Q CB 0.133 28.894 28.738 0.039 0.000 1.080 46 Q HN 0.368 nan 8.270 nan 0.000 0.317 47 S N 0.625 116.347 115.700 0.036 0.000 3.355 47 S HA 0.195 4.665 4.470 -0.000 0.000 0.293 47 S C 0.454 175.099 174.600 0.076 0.000 1.197 47 S CA 1.328 59.591 58.200 0.105 0.000 1.117 47 S CB -0.750 62.547 63.200 0.160 0.000 1.587 47 S HN 0.470 nan 8.310 nan 0.000 0.536 48 T N 1.633 116.229 114.554 0.070 0.000 8.985 48 T HA -0.200 4.150 4.350 -0.000 0.000 0.339 48 T C 0.523 175.221 174.700 -0.004 0.000 1.929 48 T CA 1.972 64.096 62.100 0.040 0.000 2.929 48 T CB -2.009 66.884 68.868 0.041 0.000 2.454 48 T HN 0.687 nan 8.240 nan 0.000 1.140 49 T N 2.833 117.378 114.554 -0.014 0.000 2.771 49 T HA 0.454 4.804 4.350 -0.000 0.000 0.277 49 T C 0.948 175.591 174.700 -0.095 0.000 0.919 49 T CA 0.702 62.772 62.100 -0.050 0.000 1.163 49 T CB 0.118 68.953 68.868 -0.054 0.000 0.876 49 T HN 1.255 nan 8.240 nan 0.000 0.545 50 G N 2.616 111.341 108.800 -0.125 0.000 2.781 50 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.683 50 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.683 50 G C -0.743 174.023 174.900 -0.224 0.000 1.390 50 G CA -0.543 44.420 45.100 -0.228 0.000 0.850 50 G HN 1.327 nan 8.290 nan 0.000 0.557 51 L N -3.062 117.971 121.223 -0.316 0.000 2.666 51 L HA 0.674 5.014 4.340 -0.000 0.000 0.258 51 L C 0.019 176.779 176.870 -0.182 0.000 0.991 51 L CA -1.267 53.471 54.840 -0.170 0.000 0.916 51 L CB 0.391 42.419 42.059 -0.052 0.000 1.199 51 L HN 0.449 nan 8.230 nan 0.000 0.439 52 F N 1.706 121.681 119.950 0.041 0.000 2.192 52 F HA 0.409 4.936 4.527 -0.000 0.000 0.187 52 F C 1.388 177.215 175.800 0.045 0.000 0.671 52 F CA 0.535 58.552 58.000 0.029 0.000 1.101 52 F CB 0.085 39.091 39.000 0.009 0.000 2.219 52 F HN 0.752 nan 8.300 nan 0.000 0.677 53 D N -1.781 118.796 120.400 0.294 0.000 2.989 53 D HA 0.355 4.995 4.640 -0.000 0.000 0.284 53 D C -0.125 176.247 176.300 0.120 0.000 1.212 53 D CA -0.171 53.928 54.000 0.164 0.000 1.055 53 D CB 1.837 42.700 40.800 0.104 0.000 1.351 53 D HN 0.375 nan 8.370 nan 0.000 0.611 54 I N -1.916 118.697 120.570 0.071 0.000 5.362 54 I HA 0.023 4.193 4.170 -0.000 0.000 0.359 54 I C -0.859 175.256 176.117 -0.003 0.000 1.172 54 I CA 0.711 62.031 61.300 0.034 0.000 1.577 54 I CB 0.481 38.521 38.000 0.067 0.000 1.845 54 I HN 0.577 nan 8.210 nan 0.000 0.632 55 T N 1.268 115.817 114.554 -0.008 0.000 3.102 55 T HA -0.089 4.261 4.350 -0.000 0.000 0.447 55 T C -0.038 174.634 174.700 -0.047 0.000 0.772 55 T CA 0.693 62.774 62.100 -0.032 0.000 2.328 55 T CB -1.759 67.089 68.868 -0.032 0.000 1.672 55 T HN 0.157 nan 8.240 nan 0.000 0.625 56 V N 1.893 121.775 119.914 -0.053 0.000 2.881 56 V HA 0.174 4.294 4.120 -0.000 0.000 0.303 56 V C 1.277 177.321 176.094 -0.084 0.000 1.070 56 V CA -0.530 61.711 62.300 -0.099 0.000 1.074 56 V CB 1.434 33.202 31.823 -0.093 0.000 1.012 56 V HN 0.764 nan 8.190 nan 0.000 0.482 57 E N 2.192 122.326 120.200 -0.110 0.000 2.175 57 E HA 0.268 4.618 4.350 -0.000 0.000 0.247 57 E C 0.965 177.554 176.600 -0.019 0.000 1.259 57 E CA 0.865 57.231 56.400 -0.057 0.000 0.969 57 E CB -0.724 28.945 29.700 -0.050 0.000 1.051 57 E HN 0.934 nan 8.360 nan 0.000 0.448 58 G N 2.774 111.565 108.800 -0.016 0.000 2.261 58 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.228 58 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.228 58 G C 0.280 175.174 174.900 -0.010 0.000 2.090 58 G CA -0.398 44.701 45.100 -0.001 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 -0.004 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 -0.268 174.586 174.900 -0.076 0.000 1.269 59 G CA 1.046 46.129 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 -0.143 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 -0.349 0.000 1.458 60 E CA 1.168 57.376 56.400 -0.320 0.000 2.527 60 E CB -0.851 28.515 29.700 -0.556 0.000 1.500 60 E HN 0.682 nan 8.360 nan 0.000 0.455 61 T N 0.581 114.791 114.554 -0.574 0.000 3.842 61 T HA 0.506 4.856 4.350 -0.000 0.000 0.336 61 T C -1.448 172.994 174.700 -0.431 0.000 0.900 61 T CA -0.618 61.271 62.100 -0.351 0.000 1.022 61 T CB 0.087 68.852 68.868 -0.173 0.000 1.068 61 T HN 0.304 nan 8.240 nan 0.000 0.464 62 F N 3.382 123.364 119.950 0.053 0.000 2.427 62 F HA 0.447 4.974 4.527 -0.000 0.000 0.348 62 F C -1.631 174.222 175.800 0.088 0.000 1.125 62 F CA -2.272 55.760 58.000 0.055 0.000 0.989 62 F CB 1.380 40.412 39.000 0.054 0.000 1.165 62 F HN 0.303 nan 8.300 nan 0.000 0.442 63 P HA -0.047 nan 4.420 nan 0.000 0.210 63 P C 0.113 177.540 177.300 0.211 0.000 1.189 63 P CA 1.823 65.030 63.100 0.179 0.000 0.920 63 P CB -0.039 31.726 31.700 0.108 0.000 0.782 64 A N -2.936 119.973 122.820 0.148 0.000 6.848 64 A HA -0.125 4.195 4.320 -0.000 0.000 0.247 64 A C 0.005 177.679 177.584 0.150 0.000 2.199 64 A CA 0.463 52.559 52.037 0.099 0.000 0.681 64 A CB -1.550 17.474 19.000 0.040 0.000 1.069 64 A HN 0.127 nan 8.150 nan 0.000 0.381 65 L N -1.838 119.477 121.223 0.154 0.000 2.876 65 L HA 0.606 4.946 4.340 -0.000 0.000 0.227 65 L C 2.178 179.245 176.870 0.328 0.000 2.036 65 L CA 0.684 55.631 54.840 0.178 0.000 2.532 65 L CB -0.038 42.073 42.059 0.087 0.000 2.567 65 L HN 1.442 nan 8.230 nan 0.000 0.601 66 V N -2.335 117.735 119.914 0.259 0.000 3.379 66 V HA 0.285 4.405 4.120 -0.000 0.000 0.249 66 V C 0.732 177.015 176.094 0.315 0.000 1.184 66 V CA 0.313 62.788 62.300 0.293 0.000 1.106 66 V CB -0.131 31.809 31.823 0.195 0.000 0.826 66 V HN 0.816 nan 8.190 nan 0.000 0.465 67 K N 1.027 121.595 120.400 0.280 0.000 4.868 67 K HA -0.103 4.217 4.320 -0.000 0.000 0.324 67 K C 0.339 177.052 176.600 0.188 0.000 0.971 67 K CA 0.319 56.782 56.287 0.294 0.000 1.034 67 K CB -1.496 31.188 32.500 0.306 0.000 1.672 67 K HN 2.133 nan 8.250 nan 0.000 0.426 68 A N 0.023 122.937 122.820 0.157 0.000 6.182 68 A HA -0.208 4.112 4.320 -0.000 0.000 0.285 68 A C 0.021 177.650 177.584 0.076 0.000 1.979 68 A CA 0.904 53.000 52.037 0.097 0.000 0.740 68 A CB -0.806 18.228 19.000 0.056 0.000 1.172 68 A HN 1.153 nan 8.150 nan 0.000 0.388 69 V N -1.677 118.235 119.914 -0.004 0.000 3.158 69 V HA 0.828 4.948 4.120 -0.000 0.000 0.311 69 V C 0.830 176.884 176.094 -0.066 0.000 1.181 69 V CA 0.350 62.633 62.300 -0.028 0.000 1.054 69 V CB 1.742 33.488 31.823 -0.128 0.000 1.085 69 V HN 1.312 nan 8.190 nan 0.000 0.446 70 Q N -0.339 119.425 119.800 -0.059 0.000 1.786 70 Q HA 0.108 4.448 4.340 -0.000 0.000 0.175 70 Q C 0.807 176.780 176.000 -0.045 0.000 0.661 70 Q CA 0.482 56.247 55.803 -0.064 0.000 0.747 70 Q CB 0.397 29.101 28.738 -0.057 0.000 1.206 70 Q HN 0.732 nan 8.270 nan 0.000 0.386 71 M N 1.346 120.935 119.600 -0.019 0.000 7.319 71 M HA -0.244 4.236 4.480 -0.000 0.000 0.313 71 M C -1.061 175.235 176.300 -0.005 0.000 0.480 71 M CA 2.612 57.912 55.300 0.000 0.000 1.311 71 M CB -1.212 31.389 32.600 0.001 0.000 0.421 71 M HN 0.487 nan 8.290 nan 0.000 0.852 72 D N 0.677 121.075 120.400 -0.003 0.000 2.819 72 D HA 0.313 4.953 4.640 -0.000 0.000 0.232 72 D C -1.358 174.937 176.300 -0.007 0.000 1.160 72 D CA -0.450 53.548 54.000 -0.002 0.000 0.858 72 D CB 1.348 42.152 40.800 0.007 0.000 1.610 72 D HN 0.655 nan 8.370 nan 0.000 0.481 73 K N 3.488 123.883 120.400 -0.009 0.000 2.416 73 K HA 0.029 4.349 4.320 -0.000 0.000 0.283 73 K C 1.005 177.602 176.600 -0.006 0.000 1.037 73 K CA -0.079 56.201 56.287 -0.011 0.000 0.995 73 K CB 0.693 33.187 32.500 -0.010 0.000 0.938 73 K HN 0.551 nan 8.250 nan 0.000 0.475 74 R N 1.590 122.085 120.500 -0.007 0.000 1.207 74 R HA -0.224 4.116 4.340 -0.000 0.000 0.017 74 R C 0.260 176.560 176.300 0.000 0.000 0.961 74 R CA 2.232 58.330 56.100 -0.004 0.000 1.977 74 R CB -1.322 28.977 30.300 -0.003 0.000 0.138 74 R HN 0.844 nan 8.270 nan 0.000 0.729 75 K N 0.820 121.222 120.400 0.002 0.000 2.867 75 K HA 0.019 4.339 4.320 -0.000 0.000 0.318 75 K C 1.306 177.911 176.600 0.008 0.000 1.081 75 K CA 1.431 57.721 56.287 0.005 0.000 1.275 75 K CB -0.231 32.273 32.500 0.006 0.000 1.472 75 K HN 0.682 nan 8.250 nan 0.000 0.514 76 R N -1.331 119.176 120.500 0.011 0.000 2.471 76 R HA 0.346 4.686 4.340 -0.000 0.000 0.367 76 R C -0.670 175.642 176.300 0.019 0.000 0.799 76 R CA -0.114 55.995 56.100 0.016 0.000 1.055 76 R CB 0.034 30.345 30.300 0.019 0.000 1.704 76 R HN 0.211 nan 8.270 nan 0.000 0.531 77 A N 3.273 126.103 122.820 0.016 0.000 2.880 77 A HA 0.403 4.723 4.320 -0.000 0.000 0.328 77 A C -2.192 175.405 177.584 0.020 0.000 1.440 77 A CA -1.792 50.256 52.037 0.018 0.000 1.068 77 A CB 0.060 19.068 19.000 0.014 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 0.091 177.407 177.300 0.026 0.000 1.141 78 P CA 0.545 63.658 63.100 0.021 0.000 0.858 78 P CB -0.001 31.716 31.700 0.029 0.000 0.804 79 I N 2.900 123.485 120.570 0.025 0.000 3.060 79 I HA 0.019 4.189 4.170 -0.000 0.000 0.285 79 I C 1.659 177.813 176.117 0.062 0.000 1.190 79 I CA -0.389 60.940 61.300 0.049 0.000 1.363 79 I CB -0.601 37.424 38.000 0.042 0.000 1.396 79 I HN 0.481 nan 8.210 nan 0.000 0.607 80 H N 3.715 122.805 119.070 0.033 0.000 3.157 80 H HA 0.035 4.591 4.556 -0.000 0.000 0.299 80 H C 0.149 175.503 175.328 0.044 0.000 0.961 80 H CA 0.163 56.239 56.048 0.046 0.000 1.428 80 H CB 1.028 30.821 29.762 0.051 0.000 1.459 80 H HN 0.308 nan 8.280 nan 0.000 0.566 81 V N 5.361 124.828 119.914 -0.746 0.000 2.355 81 V HA 0.059 4.179 4.120 -0.000 0.000 0.224 81 V C 0.490 176.336 176.094 -0.413 0.000 1.073 81 V CA 1.009 63.027 62.300 -0.471 0.000 1.059 81 V CB -0.117 31.549 31.823 -0.262 0.000 0.678 81 V HN 0.791 nan 8.190 nan 0.000 0.479 82 D N -3.167 117.034 120.400 -0.333 0.000 2.940 82 D HA 0.368 5.008 4.640 -0.000 0.000 0.304 82 D C -1.962 174.477 176.300 0.231 0.000 1.255 82 D CA -0.305 53.726 54.000 0.051 0.000 0.734 82 D CB 1.690 42.501 40.800 0.018 0.000 1.261 82 D HN 0.112 nan 8.370 nan 0.000 0.436 83 F N 1.839 121.838 119.950 0.083 0.000 3.127 83 F HA 0.337 4.864 4.527 -0.000 0.000 0.356 83 F C -2.037 173.867 175.800 0.174 0.000 1.208 83 F CA -0.572 57.509 58.000 0.134 0.000 1.250 83 F CB 0.078 39.181 39.000 0.171 0.000 1.581 83 F HN 0.201 nan 8.300 nan 0.000 0.691 84 Y N 5.644 125.781 120.300 -0.271 0.000 2.336 84 Y HA 0.661 5.211 4.550 -0.000 0.000 0.331 84 Y C 0.129 175.640 175.900 -0.649 0.000 1.211 84 Y CA -0.023 57.900 58.100 -0.295 0.000 1.346 84 Y CB 1.184 39.581 38.460 -0.105 0.000 1.271 84 Y HN 0.546 nan 8.280 nan 0.000 0.538 85 M N 3.627 123.194 119.600 -0.055 0.000 2.182 85 M HA 0.218 4.698 4.480 -0.000 0.000 0.266 85 M C -1.113 175.140 176.300 -0.078 0.000 0.989 85 M CA -0.998 54.178 55.300 -0.206 0.000 1.003 85 M CB 1.540 33.929 32.600 -0.352 0.000 1.812 85 M HN 0.341 nan 8.290 nan 0.000 0.472 86 V N 0.799 120.675 119.914 -0.063 0.000 2.459 86 V HA 0.254 4.374 4.120 -0.000 0.000 0.255 86 V C 0.228 176.259 176.094 -0.104 0.000 1.015 86 V CA 0.627 62.901 62.300 -0.042 0.000 1.163 86 V CB -0.920 30.886 31.823 -0.029 0.000 1.109 86 V HN 1.021 nan 8.190 nan 0.000 0.473 87 T N 3.616 118.042 114.554 -0.213 0.000 3.795 87 T HA 0.452 4.802 4.350 -0.000 0.000 0.215 87 T C -1.208 173.147 174.700 -0.575 0.000 0.588 87 T CA -0.236 61.664 62.100 -0.333 0.000 1.174 87 T CB -0.385 68.195 68.868 -0.480 0.000 1.136 87 T HN 0.668 nan 8.240 nan 0.000 0.538 88 Y N -0.012 120.277 120.300 -0.019 0.000 2.840 88 Y HA 0.612 5.162 4.550 -0.000 0.000 0.324 88 Y C 1.109 177.010 175.900 0.002 0.000 1.378 88 Y CA -0.641 57.459 58.100 0.000 0.000 1.077 88 Y CB 0.840 39.315 38.460 0.024 0.000 1.361 88 Y HN 0.325 nan 8.280 nan 0.000 0.459 89 G N 0.699 109.551 108.800 0.086 0.000 3.392 89 G HA2 0.320 4.280 3.960 -0.000 0.000 0.247 89 G HA3 0.320 4.280 3.960 -0.000 0.000 0.247 89 G C -0.190 174.732 174.900 0.035 0.000 1.161 89 G CA 0.835 45.964 45.100 0.050 0.000 1.739 89 G HN 0.640 nan 8.290 nan 0.000 0.619 90 E N -0.726 119.453 120.200 -0.035 0.000 2.792 90 E HA -0.097 4.253 4.350 -0.000 0.000 0.237 90 E C -2.545 174.108 176.600 0.089 0.000 1.201 90 E CA -0.296 56.119 56.400 0.025 0.000 0.806 90 E CB -0.410 29.323 29.700 0.054 0.000 1.161 90 E HN 0.448 nan 8.360 nan 0.000 0.432 91 P HA 0.209 nan 4.420 nan 0.000 0.302 91 P C 0.322 177.670 177.300 0.080 0.000 1.301 91 P CA 0.283 63.504 63.100 0.201 0.000 0.745 91 P CB 0.886 32.585 31.700 -0.002 0.000 1.331 92 V N -5.566 114.283 119.914 -0.109 0.000 5.071 92 V HA 0.570 4.690 4.120 -0.000 0.000 0.300 92 V C -0.312 175.365 176.094 -0.694 0.000 1.520 92 V CA -1.029 60.968 62.300 -0.505 0.000 0.822 92 V CB -0.760 30.567 31.823 -0.827 0.000 1.318 92 V HN 0.638 nan 8.190 nan 0.000 0.446 93 E N -0.876 118.719 120.200 -1.009 0.000 6.822 93 E HA -0.080 4.270 4.350 -0.000 0.000 0.220 93 E C -1.185 175.297 176.600 -0.197 0.000 1.203 93 E CA 0.285 56.378 56.400 -0.512 0.000 1.484 93 E CB -0.473 29.080 29.700 -0.245 0.000 0.945 93 E HN 0.788 nan 8.360 nan 0.000 0.289 94 V N 2.994 122.837 119.914 -0.118 0.000 2.919 94 V HA 0.566 4.686 4.120 -0.000 0.000 0.316 94 V C 0.259 176.348 176.094 -0.007 0.000 1.077 94 V CA -0.068 62.198 62.300 -0.057 0.000 0.977 94 V CB 2.005 33.794 31.823 -0.057 0.000 1.039 94 V HN 0.532 nan 8.190 nan 0.000 0.441 95 S N 1.967 117.667 115.700 0.001 0.000 2.252 95 S HA 0.438 4.908 4.470 -0.000 0.000 0.180 95 S C -0.669 173.939 174.600 0.014 0.000 1.534 95 S CA -0.358 57.856 58.200 0.023 0.000 1.141 95 S CB 0.129 63.342 63.200 0.021 0.000 1.122 95 S HN 0.503 nan 8.310 nan 0.000 0.475 96 V N 6.946 126.873 119.914 0.022 0.000 2.326 96 V HA 0.310 4.430 4.120 -0.000 0.000 0.254 96 V C -0.993 175.124 176.094 0.038 0.000 1.022 96 V CA -1.414 60.897 62.300 0.018 0.000 1.074 96 V CB 0.620 32.446 31.823 0.005 0.000 1.305 96 V HN 0.582 nan 8.190 nan 0.000 0.506 97 P HA -0.256 nan 4.420 nan 0.000 0.225 97 P C 0.487 177.855 177.300 0.113 0.000 1.154 97 P CA 1.710 64.866 63.100 0.094 0.000 0.933 97 P CB 0.166 31.901 31.700 0.058 0.000 0.790 98 V N -0.502 119.464 119.914 0.087 0.000 3.585 98 V HA -0.196 3.924 4.120 -0.000 0.000 0.489 98 V C 0.619 176.807 176.094 0.155 0.000 0.682 98 V CA 0.768 63.124 62.300 0.093 0.000 2.013 98 V CB -2.378 29.483 31.823 0.062 0.000 2.442 98 V HN 0.536 nan 8.190 nan 0.000 0.504 99 H N 3.374 122.454 119.070 0.016 0.000 3.039 99 H HA 0.894 5.450 4.556 -0.000 0.000 0.234 99 H C 0.606 175.943 175.328 0.016 0.000 1.570 99 H CA 0.428 56.484 56.048 0.013 0.000 1.674 99 H CB 1.835 31.594 29.762 -0.006 0.000 1.538 99 H HN 1.030 nan 8.280 nan 0.000 0.963 100 T N -0.727 113.598 114.554 -0.380 0.000 3.293 100 T HA 0.542 4.892 4.350 -0.000 0.000 0.320 100 T C -1.400 173.180 174.700 -0.200 0.000 0.995 100 T CA -0.868 61.078 62.100 -0.258 0.000 1.041 100 T CB 0.658 69.366 68.868 -0.267 0.000 1.058 100 T HN 0.531 nan 8.240 nan 0.000 0.453 101 T N 1.829 116.364 114.554 -0.032 0.000 3.105 101 T HA 0.852 5.202 4.350 -0.000 0.000 0.321 101 T C 0.156 174.867 174.700 0.018 0.000 1.135 101 T CA 0.007 62.124 62.100 0.028 0.000 1.053 101 T CB 1.378 70.317 68.868 0.117 0.000 1.133 101 T HN 1.728 nan 8.240 nan 0.000 0.463 102 G N 1.510 110.318 108.800 0.014 0.000 2.315 102 G HA2 0.076 4.036 3.960 -0.000 0.000 0.296 102 G HA3 0.076 4.036 3.960 -0.000 0.000 0.296 102 G C -0.123 174.779 174.900 0.005 0.000 1.289 102 G CA -0.537 44.569 45.100 0.010 0.000 0.996 102 G HN 0.690 nan 8.290 nan 0.000 0.487 103 R N 0.186 120.689 120.500 0.005 0.000 2.297 103 R HA 0.357 4.697 4.340 -0.000 0.000 0.197 103 R C 0.989 177.290 176.300 0.001 0.000 0.943 103 R CA 1.282 57.384 56.100 0.003 0.000 1.038 103 R CB -0.449 29.854 30.300 0.005 0.000 0.957 103 R HN 1.770 nan 8.270 nan 0.000 0.484 104 S N 1.268 116.968 115.700 -0.000 0.000 3.516 104 S HA -0.150 4.320 4.470 -0.000 0.000 0.562 104 S C -0.389 174.212 174.600 0.001 0.000 0.655 104 S CA 0.194 58.392 58.200 -0.002 0.000 1.400 104 S CB -0.562 62.635 63.200 -0.005 0.000 0.946 104 S HN 0.569 nan 8.310 nan 0.000 0.871 105 Q N 2.921 122.723 119.800 0.003 0.000 3.254 105 Q HA 0.311 4.651 4.340 -0.000 0.000 0.315 105 Q C 1.537 177.540 176.000 0.006 0.000 1.405 105 Q CA 0.354 56.161 55.803 0.006 0.000 0.966 105 Q CB -0.098 28.645 28.738 0.008 0.000 1.706 105 Q HN 0.753 nan 8.270 nan 0.000 0.525 106 G N 1.120 109.922 108.800 0.004 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 0.509 175.412 174.900 0.005 0.000 1.134 106 G CA -0.290 44.813 45.100 0.004 0.000 0.781 106 G HN 0.507 nan 8.290 nan 0.000 0.528 107 E N 1.309 121.511 120.200 0.004 0.000 2.676 107 E HA 0.209 4.559 4.350 -0.000 0.000 0.318 107 E C 1.128 177.731 176.600 0.005 0.000 1.514 107 E CA -0.151 56.251 56.400 0.005 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 -2.563 117.355 119.914 0.007 0.000 3.484 108 V HA 0.121 4.241 4.120 -0.000 0.000 0.252 108 V C 1.328 177.427 176.094 0.008 0.000 1.282 108 V CA 0.051 62.356 62.300 0.008 0.000 1.104 108 V CB 0.555 32.384 31.823 0.010 0.000 0.868 108 V HN 0.260 nan 8.190 nan 0.000 0.457 109 Q N 0.546 120.351 119.800 0.008 0.000 2.399 109 Q HA 0.400 4.740 4.340 -0.000 0.000 0.205 109 Q C 0.862 176.866 176.000 0.007 0.000 0.733 109 Q CA 1.128 56.936 55.803 0.008 0.000 0.916 109 Q CB 1.913 30.657 28.738 0.010 0.000 1.299 109 Q HN 0.837 nan 8.270 nan 0.000 0.455 110 G N -0.016 108.788 108.800 0.007 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 -0.717 174.186 174.900 0.005 0.000 1.708 110 G CA 0.075 45.178 45.100 0.005 0.000 0.912 110 G HN 0.398 nan 8.290 nan 0.000 0.710 111 G N 0.841 109.643 108.800 0.003 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 -1.032 173.867 174.900 -0.001 0.000 1.672 111 G CA -0.810 44.290 45.100 0.000 0.000 0.904 111 G HN 0.700 nan 8.290 nan 0.000 0.686 112 L N 1.007 122.228 121.223 -0.003 0.000 2.578 112 L HA 0.663 5.003 4.340 -0.000 0.000 0.259 112 L C 1.552 178.417 176.870 -0.008 0.000 1.082 112 L CA -0.810 54.027 54.840 -0.004 0.000 0.843 112 L CB 1.239 43.296 42.059 -0.002 0.000 1.535 112 L HN 0.582 nan 8.230 nan 0.000 0.510 113 V N 1.528 121.437 119.914 -0.009 0.000 2.975 113 V HA -0.154 3.966 4.120 -0.000 0.000 0.300 113 V C 0.333 176.414 176.094 -0.022 0.000 1.186 113 V CA -0.112 62.178 62.300 -0.017 0.000 1.311 113 V CB 0.202 32.015 31.823 -0.018 0.000 0.917 113 V HN 0.773 nan 8.190 nan 0.000 0.512 114 D N 5.762 126.142 120.400 -0.033 0.000 2.455 114 D HA -0.020 4.620 4.640 -0.000 0.000 0.265 114 D C 0.908 177.186 176.300 -0.036 0.000 1.284 114 D CA 0.025 54.002 54.000 -0.038 0.000 0.944 114 D CB 0.310 41.079 40.800 -0.051 0.000 1.121 114 D HN 0.394 nan 8.370 nan 0.000 0.525 115 I N 3.879 124.437 120.570 -0.020 0.000 2.286 115 I HA -0.121 4.049 4.170 -0.000 0.000 0.191 115 I C 1.204 177.330 176.117 0.014 0.000 1.044 115 I CA 0.966 62.265 61.300 -0.001 0.000 1.359 115 I CB -1.759 36.245 38.000 0.007 0.000 1.159 115 I HN 0.554 nan 8.210 nan 0.000 0.406 116 V N -1.022 118.912 119.914 0.034 0.000 3.532 116 V HA -0.176 3.944 4.120 -0.000 0.000 0.505 116 V C -0.113 176.049 176.094 0.115 0.000 0.682 116 V CA 0.540 62.883 62.300 0.073 0.000 2.056 116 V CB -1.478 30.378 31.823 0.054 0.000 2.484 116 V HN 0.262 nan 8.190 nan 0.000 0.509 117 V N 3.535 123.541 119.914 0.154 0.000 3.380 117 V HA 0.277 4.397 4.120 -0.000 0.000 0.277 117 V C 1.019 177.080 176.094 -0.054 0.000 1.590 117 V CA 0.848 63.179 62.300 0.053 0.000 1.019 117 V CB -0.116 31.707 31.823 -0.001 0.000 0.828 117 V HN 1.156 nan 8.190 nan 0.000 0.427 118 H N 1.157 120.163 119.070 -0.106 0.000 2.540 118 H HA 0.218 4.774 4.556 -0.000 0.000 0.383 118 H C 0.875 176.050 175.328 -0.255 0.000 1.859 118 H CA 1.116 57.080 56.048 -0.140 0.000 1.451 118 H CB 0.075 29.805 29.762 -0.053 0.000 1.584 118 H HN 0.305 nan 8.280 nan 0.000 0.575 119 N N 0.077 118.764 118.700 -0.021 0.000 2.658 119 N HA 0.172 4.912 4.740 -0.000 0.000 0.238 119 N C -1.985 173.567 175.510 0.069 0.000 1.495 119 N CA -0.023 52.997 53.050 -0.050 0.000 0.883 119 N CB 0.349 38.663 38.487 -0.288 0.000 1.463 119 N HN 0.164 nan 8.380 nan 0.000 0.531 120 L N 1.937 123.230 121.223 0.117 0.000 2.703 120 L HA 0.394 4.734 4.340 -0.000 0.000 0.257 120 L C -1.957 174.963 176.870 0.084 0.000 0.923 120 L CA -0.131 54.772 54.840 0.104 0.000 0.936 120 L CB 1.885 44.006 42.059 0.102 0.000 1.482 120 L HN 0.472 nan 8.230 nan 0.000 0.432 121 Q N 2.915 122.752 119.800 0.062 0.000 2.421 121 Q HA 0.521 4.861 4.340 -0.000 0.000 0.280 121 Q C -1.161 174.850 176.000 0.020 0.000 1.085 121 Q CA -0.534 55.289 55.803 0.033 0.000 0.807 121 Q CB 2.354 31.112 28.738 0.034 0.000 1.405 121 Q HN 0.552 nan 8.270 nan 0.000 0.419 122 I N 4.968 125.542 120.570 0.007 0.000 2.471 122 I HA 0.200 4.370 4.170 -0.000 0.000 0.294 122 I C -0.295 175.820 176.117 -0.003 0.000 1.123 122 I CA 0.668 61.969 61.300 0.002 0.000 1.336 122 I CB -0.072 37.927 38.000 -0.003 0.000 1.430 122 I HN 0.617 nan 8.210 nan 0.000 0.533 123 V N 4.880 124.789 119.914 -0.009 0.000 3.629 123 V HA 0.696 4.816 4.120 -0.000 0.000 0.194 123 V C 1.318 177.398 176.094 -0.024 0.000 1.343 123 V CA 0.540 62.831 62.300 -0.015 0.000 1.292 123 V CB -0.613 31.202 31.823 -0.013 0.000 1.287 123 V HN 1.183 nan 8.190 nan 0.000 0.554 124 A N -0.411 122.386 122.820 -0.039 0.000 1.485 124 A HA -0.125 4.195 4.320 -0.000 0.000 0.220 124 A C -1.057 176.501 177.584 -0.045 0.000 0.519 124 A CA 0.632 52.643 52.037 -0.044 0.000 1.115 124 A CB -3.527 15.456 19.000 -0.029 0.000 1.457 124 A HN 1.009 nan 8.150 nan 0.000 0.718 125 P HA -0.067 nan 4.420 nan 0.000 0.218 125 P C 1.109 178.392 177.300 -0.029 0.000 1.008 125 P CA 1.901 64.983 63.100 -0.030 0.000 0.795 125 P CB -0.893 30.787 31.700 -0.034 0.000 0.655 126 G N 5.064 113.852 108.800 -0.020 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 -0.771 174.121 174.900 -0.013 0.000 1.389 126 G CA 1.333 46.425 45.100 -0.015 0.000 0.796 126 G HN 0.409 nan 8.290 nan 0.000 0.704 127 P HA 0.006 nan 4.420 nan 0.000 0.207 127 P C 0.581 177.876 177.300 -0.008 0.000 0.938 127 P CA 0.708 63.805 63.100 -0.005 0.000 0.948 127 P CB 0.134 31.831 31.700 -0.004 0.000 0.643 128 R N -1.553 118.941 120.500 -0.010 0.000 4.706 128 R HA 0.232 4.572 4.340 -0.000 0.000 0.289 128 R C -0.456 175.835 176.300 -0.015 0.000 0.971 128 R CA -0.126 55.967 56.100 -0.012 0.000 1.370 128 R CB 0.550 30.851 30.300 0.003 0.000 1.266 128 R HN 0.095 nan 8.270 nan 0.000 0.563 129 R N 2.445 122.929 120.500 -0.025 0.000 4.762 129 R HA 0.417 4.757 4.340 -0.000 0.000 0.049 129 R C -0.493 175.780 176.300 -0.044 0.000 0.758 129 R CA 1.085 57.165 56.100 -0.033 0.000 1.873 129 R CB -0.082 30.201 30.300 -0.027 0.000 1.352 129 R HN 0.573 nan 8.270 nan 0.000 0.427 130 I N 1.961 122.508 120.570 -0.038 0.000 7.265 130 I HA -0.184 3.986 4.170 -0.000 0.000 0.126 130 I C -2.272 173.820 176.117 -0.043 0.000 1.836 130 I CA -0.347 60.930 61.300 -0.039 0.000 2.040 130 I CB -0.930 37.045 38.000 -0.042 0.000 3.621 130 I HN 0.194 nan 8.210 nan 0.000 0.170 131 P HA 0.096 nan 4.420 nan 0.000 0.278 131 P C -0.449 176.830 177.300 -0.035 0.000 1.270 131 P CA -0.077 63.004 63.100 -0.033 0.000 0.800 131 P CB 0.392 32.078 31.700 -0.024 0.000 1.142 132 Q N 0.731 120.511 119.800 -0.033 0.000 2.616 132 Q HA 0.286 4.626 4.340 -0.000 0.000 0.250 132 Q C -1.346 174.638 176.000 -0.026 0.000 0.991 132 Q CA -0.183 55.600 55.803 -0.033 0.000 0.707 132 Q CB 0.481 29.194 28.738 -0.042 0.000 1.247 132 Q HN 0.236 nan 8.270 nan 0.000 0.491 133 E N 3.557 123.745 120.200 -0.020 0.000 2.782 133 E HA 0.248 4.598 4.350 -0.000 0.000 0.372 133 E C -2.279 174.316 176.600 -0.008 0.000 0.944 133 E CA -0.208 56.183 56.400 -0.014 0.000 0.749 133 E CB 1.096 30.789 29.700 -0.013 0.000 1.453 133 E HN 0.641 nan 8.360 nan 0.000 0.402 134 L N 2.909 124.129 121.223 -0.004 0.000 2.789 134 L HA 0.504 4.844 4.340 -0.000 0.000 0.258 134 L C -1.314 175.563 176.870 0.011 0.000 0.966 134 L CA -0.421 54.421 54.840 0.003 0.000 0.916 134 L CB 1.558 43.619 42.059 0.004 0.000 1.475 134 L HN 0.196 nan 8.230 nan 0.000 0.418 135 V N 0.924 120.848 119.914 0.016 0.000 5.082 135 V HA 0.564 4.684 4.120 -0.000 0.000 0.154 135 V C -0.040 176.071 176.094 0.028 0.000 0.918 135 V CA 0.111 62.426 62.300 0.025 0.000 1.435 135 V CB 0.325 32.160 31.823 0.020 0.000 2.319 135 V HN 0.825 nan 8.190 nan 0.000 0.393 136 V N 3.886 123.813 119.914 0.021 0.000 3.814 136 V HA -0.124 3.996 4.120 -0.000 0.000 0.480 136 V C 0.161 176.264 176.094 0.016 0.000 0.682 136 V CA 1.390 63.700 62.300 0.016 0.000 1.959 136 V CB -1.425 30.405 31.823 0.012 0.000 2.372 136 V HN 1.151 nan 8.190 nan 0.000 0.501 137 D N 1.070 121.476 120.400 0.010 0.000 2.404 137 D HA -0.111 4.529 4.640 -0.000 0.000 0.754 137 D C 0.621 176.922 176.300 0.000 0.000 0.396 137 D CA 0.741 54.741 54.000 -0.000 0.000 1.253 137 D CB -0.356 40.447 40.800 0.005 0.000 1.156 137 D HN 1.018 nan 8.370 nan 0.000 0.335 138 V N 0.476 120.396 119.914 0.009 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 1.124 63.430 62.300 0.011 0.000 1.425 138 V CB -1.367 30.464 31.823 0.014 0.000 0.956 138 V HN 0.309 nan 8.190 nan 0.000 0.425 139 T N 1.463 116.028 114.554 0.019 0.000 3.177 139 T HA -0.132 4.218 4.350 -0.000 0.000 0.439 139 T C 0.111 174.830 174.700 0.031 0.000 0.771 139 T CA 0.928 63.042 62.100 0.024 0.000 2.254 139 T CB -2.131 66.754 68.868 0.028 0.000 1.667 139 T HN 1.505 nan 8.240 nan 0.000 0.619 140 K N 0.087 120.502 120.400 0.025 0.000 4.768 140 K HA -0.259 4.061 4.320 -0.000 0.000 0.286 140 K C 0.485 177.110 176.600 0.040 0.000 0.770 140 K CA 1.197 57.499 56.287 0.026 0.000 0.824 140 K CB -1.256 31.256 32.500 0.020 0.000 1.900 140 K HN 0.841 nan 8.250 nan 0.000 0.407 141 M N 1.124 120.746 119.600 0.037 0.000 2.513 141 M HA 0.100 4.580 4.480 -0.000 0.000 0.341 141 M C 0.332 176.664 176.300 0.052 0.000 1.689 141 M CA 0.833 56.161 55.300 0.048 0.000 1.202 141 M CB 0.271 32.884 32.600 0.022 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 -1.402 174.155 175.510 0.079 0.000 1.155 142 N CA -0.550 52.537 53.050 0.062 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 0.336 120.925 120.570 0.031 0.000 2.728 143 I HA 0.306 4.476 4.170 -0.000 0.000 0.286 143 I C -1.001 175.061 176.117 -0.091 0.000 1.623 143 I CA 0.765 62.039 61.300 -0.043 0.000 1.048 143 I CB 1.177 39.168 38.000 -0.015 0.000 1.474 143 I HN 0.694 nan 8.210 nan 0.000 0.439 144 G N 5.018 113.703 108.800 -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 0.510 45.527 45.100 -0.138 0.000 0.680 144 G HN 0.686 nan 8.290 nan 0.000 0.514 145 D N -1.436 118.878 120.400 -0.143 0.000 2.756 145 D HA 0.332 4.972 4.640 -0.000 0.000 0.148 145 D C 0.693 177.016 176.300 0.037 0.000 1.444 145 D CA 0.580 54.557 54.000 -0.038 0.000 1.556 145 D CB 0.109 40.921 40.800 0.019 0.000 1.646 145 D HN 0.548 nan 8.370 nan 0.000 0.205 146 H N -0.355 118.713 119.070 -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 0.504 56.549 56.048 -0.005 0.000 0.682 146 H CB 0.019 29.777 29.762 -0.006 0.000 0.983 146 H HN 0.281 nan 8.280 nan 0.000 0.303 147 I N 1.958 122.588 120.570 0.099 0.000 2.630 147 I HA 0.239 4.409 4.170 -0.000 0.000 0.279 147 I C 0.078 176.197 176.117 0.004 0.000 1.235 147 I CA 0.386 61.712 61.300 0.044 0.000 1.096 147 I CB 0.971 38.990 38.000 0.032 0.000 1.318 147 I HN 0.754 nan 8.210 nan 0.000 0.457 148 T N 3.292 117.849 114.554 0.004 0.000 2.061 148 T HA 0.853 5.203 4.350 -0.000 0.000 0.190 148 T C 0.063 174.756 174.700 -0.013 0.000 0.781 148 T CA -0.091 61.997 62.100 -0.019 0.000 1.192 148 T CB 0.957 69.808 68.868 -0.029 0.000 2.891 148 T HN 0.720 nan 8.240 nan 0.000 0.450 149 A N -0.897 121.913 122.820 -0.017 0.000 2.343 149 A HA 0.816 5.136 4.320 -0.000 0.000 0.308 149 A C 0.473 178.053 177.584 -0.007 0.000 1.092 149 A CA -0.105 51.924 52.037 -0.013 0.000 0.751 149 A CB 0.979 19.966 19.000 -0.021 0.000 1.203 149 A HN 1.711 nan 8.150 nan 0.000 0.452 150 G N 0.881 109.680 108.800 -0.002 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 0.118 175.018 174.900 0.001 0.000 0.785 150 G CA 1.079 46.179 45.100 -0.000 0.000 0.853 150 G HN 0.794 nan 8.290 nan 0.000 0.428 151 D N -0.786 119.615 120.400 0.001 0.000 2.348 151 D HA 0.102 4.742 4.640 -0.000 0.000 0.115 151 D C 1.454 177.755 176.300 0.002 0.000 1.491 151 D CA 0.946 54.947 54.000 0.001 0.000 1.321 151 D CB -0.488 40.314 40.800 0.002 0.000 2.433 151 D HN 0.981 nan 8.370 nan 0.000 0.244 152 I N -1.043 119.529 120.570 0.004 0.000 3.944 152 I HA -0.362 3.808 4.170 -0.000 0.000 0.142 152 I C -0.279 175.840 176.117 0.003 0.000 1.034 152 I CA 1.012 62.315 61.300 0.005 0.000 2.464 152 I CB -0.590 37.413 38.000 0.005 0.000 1.345 152 I HN 0.182 nan 8.210 nan 0.000 0.424 153 K N 1.732 122.134 120.400 0.004 0.000 2.220 153 K HA 0.430 4.750 4.320 -0.000 0.000 0.283 153 K C -0.737 175.863 176.600 0.000 0.000 1.098 153 K CA -0.243 56.045 56.287 0.002 0.000 0.928 153 K CB 0.206 32.708 32.500 0.003 0.000 1.214 153 K HN 0.456 nan 8.250 nan 0.000 0.442 154 L N 7.626 128.848 121.223 -0.001 0.000 2.297 154 L HA 0.333 4.673 4.340 -0.000 0.000 0.277 154 L C -1.892 174.974 176.870 -0.006 0.000 1.040 154 L CA -1.564 53.274 54.840 -0.003 0.000 0.867 154 L CB 0.397 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 -0.800 176.494 177.300 -0.010 0.000 0.812 155 P CA 1.851 64.945 63.100 -0.010 0.000 1.000 155 P CB -0.065 31.628 31.700 -0.012 0.000 0.900 156 E N -1.652 118.542 120.200 -0.010 0.000 2.565 156 E HA 0.519 4.869 4.350 -0.000 0.000 0.343 156 E C 0.153 176.748 176.600 -0.008 0.000 0.968 156 E CA -0.191 56.204 56.400 -0.009 0.000 0.773 156 E CB 0.787 30.482 29.700 -0.010 0.000 1.513 156 E HN 0.652 nan 8.360 nan 0.000 0.384 157 G N 1.399 110.195 108.800 -0.007 0.000 2.145 157 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.203 157 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.203 157 G C -0.208 174.689 174.900 -0.005 0.000 1.096 157 G CA -0.069 45.028 45.100 -0.006 0.000 1.282 157 G HN 0.725 nan 8.290 nan 0.000 0.474 158 C N -1.353 117.943 119.300 -0.006 0.000 3.387 158 C HA 0.972 5.432 4.460 -0.000 0.000 0.361 158 C C -0.054 174.931 174.990 -0.008 0.000 3.137 158 C CA 0.313 59.327 59.018 -0.006 0.000 1.405 158 C CB 1.280 29.017 27.740 -0.005 0.000 3.576 158 C HN 1.062 nan 8.230 nan 0.000 0.496 159 T N 0.947 115.497 114.554 -0.007 0.000 2.903 159 T HA 0.769 5.119 4.350 -0.000 0.000 0.299 159 T C -1.450 173.244 174.700 -0.009 0.000 1.093 159 T CA -0.365 61.729 62.100 -0.009 0.000 1.002 159 T CB 1.257 70.121 68.868 -0.008 0.000 1.127 159 T HN 0.486 nan 8.240 nan 0.000 0.488 160 L N 1.345 122.560 121.223 -0.013 0.000 2.562 160 L HA 0.708 5.048 4.340 -0.000 0.000 0.266 160 L C 0.100 176.961 176.870 -0.015 0.000 0.949 160 L CA -0.545 54.288 54.840 -0.012 0.000 0.879 160 L CB 1.625 43.678 42.059 -0.011 0.000 1.278 160 L HN 0.921 nan 8.230 nan 0.000 0.404 161 A N 2.215 125.029 122.820 -0.010 0.000 1.674 161 A HA 0.872 5.192 4.320 -0.000 0.000 0.144 161 A C 0.579 178.161 177.584 -0.004 0.000 1.502 161 A CA 1.079 53.111 52.037 -0.008 0.000 1.644 161 A CB 0.127 19.124 19.000 -0.005 0.000 1.505 161 A HN 0.724 nan 8.150 nan 0.000 1.092 162 A N -1.079 121.740 122.820 -0.002 0.000 1.554 162 A HA 0.512 4.832 4.320 -0.000 0.000 0.198 162 A C -1.331 176.252 177.584 -0.001 0.000 1.649 162 A CA 0.889 52.925 52.037 -0.002 0.000 1.362 162 A CB 0.363 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 0.966 121.366 120.400 -0.000 0.000 2.386 163 D HA 0.504 5.144 4.640 -0.000 0.000 0.247 163 D C -2.907 173.393 176.300 0.000 0.000 1.336 163 D CA -0.728 53.272 54.000 -0.000 0.000 0.976 163 D CB 1.432 42.232 40.800 0.001 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 -0.577 176.722 177.300 -0.001 0.000 1.455 164 P CA 0.212 63.312 63.100 -0.002 0.000 1.217 164 P CB 0.300 31.999 31.700 -0.002 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 -0.658 175.937 176.600 -0.008 0.000 1.063 165 E CA -0.076 56.322 56.400 -0.004 0.000 1.040 165 E CB -0.818 28.882 29.700 -0.000 0.000 1.244 165 E HN 0.048 nan 8.360 nan 0.000 0.400 166 L N 0.062 121.276 121.223 -0.015 0.000 2.584 166 L HA 0.492 4.832 4.340 -0.000 0.000 0.153 166 L C 1.583 178.425 176.870 -0.047 0.000 1.336 166 L CA 1.802 56.627 54.840 -0.026 0.000 2.295 166 L CB -0.074 41.965 42.059 -0.034 0.000 2.581 166 L HN 0.524 nan 8.230 nan 0.000 0.640 167 T N -5.031 109.466 114.554 -0.094 0.000 3.550 167 T HA 0.328 4.678 4.350 -0.000 0.000 0.261 167 T C 0.904 175.513 174.700 -0.153 0.000 0.990 167 T CA 0.655 62.684 62.100 -0.117 0.000 1.142 167 T CB -0.435 68.354 68.868 -0.132 0.000 1.173 167 T HN 0.425 nan 8.240 nan 0.000 0.405 168 V N 2.091 121.854 119.914 -0.251 0.000 0.691 168 V HA -0.361 3.759 4.120 -0.000 0.000 0.092 168 V C 2.241 178.249 176.094 -0.143 0.000 0.770 168 V CA 1.823 63.996 62.300 -0.212 0.000 3.097 168 V CB -2.270 29.488 31.823 -0.108 0.000 0.182 168 V HN 1.022 nan 8.190 nan 0.000 0.066 169 V N -1.936 117.929 119.914 -0.083 0.000 2.231 169 V HA -0.104 4.016 4.120 -0.000 0.000 0.248 169 V C 1.682 177.726 176.094 -0.084 0.000 1.054 169 V CA 2.960 65.222 62.300 -0.064 0.000 1.015 169 V CB -1.043 30.757 31.823 -0.038 0.000 0.638 169 V HN 2.680 nan 8.190 nan 0.000 0.444 170 S N -1.393 114.248 115.700 -0.098 0.000 3.109 170 S HA -0.191 4.279 4.470 -0.000 0.000 0.632 170 S C 0.334 174.834 174.600 -0.167 0.000 2.927 170 S CA 1.554 59.660 58.200 -0.157 0.000 3.233 170 S CB -1.135 61.964 63.200 -0.168 0.000 0.325 170 S HN 1.123 nan 8.310 nan 0.000 1.720 171 V N 0.547 120.308 119.914 -0.255 0.000 5.043 171 V HA 0.463 4.583 4.120 -0.000 0.000 0.147 171 V C 0.425 176.445 176.094 -0.124 0.000 0.943 171 V CA 0.087 62.280 62.300 -0.179 0.000 1.408 171 V CB -1.066 30.638 31.823 -0.198 0.000 2.221 171 V HN 1.163 nan 8.190 nan 0.000 0.440 172 L N 1.692 122.845 121.223 -0.117 0.000 3.887 172 L HA -0.155 4.185 4.340 -0.000 0.000 0.546 172 L C -1.938 174.917 176.870 -0.026 0.000 1.196 172 L CA -0.751 54.060 54.840 -0.048 0.000 0.777 172 L CB -2.199 39.827 42.059 -0.054 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 63.097 63.100 -0.005 0.000 0.800 173 P CB 0.000 31.702 31.700 0.004 0.000 0.726