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 1vio_1_A DATA FIRST_RESID 0 DATA SEQUENCE SLRLDKFIAE NVGLTRSQAT KAIRQSAVKI NGEIVKSGSV QISQEDEIYF DATA SEQUENCE EDELLTWIEE GQYFMLNKPQ GCVCSNDXXD YPTIYQFFDY PLAGKLHSAG DATA SEQUENCE RLDVDTTGLV LLTDDGQWSH RITSPKHHCE KTYLVTLADP VEENYSAACA DATA SEQUENCE EGILLRGEKE PTKPAKLEIL DDYNVNLTIS EGRYHQVKRM FAALGNKVVG DATA SEQUENCE LHRWKIGDVV LDESLEEGEY RPLTQSEIEK LV 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.768 174.600 0.279 0.000 1.055 0 S CA 0.000 58.360 58.200 0.266 0.000 1.107 0 S CB 0.000 63.289 63.200 0.148 0.000 0.593 1 L N -1.862 119.528 121.223 0.279 0.000 2.491 1 L HA 0.788 5.128 4.340 -0.001 0.000 0.254 1 L C -0.360 176.555 176.870 0.074 0.000 1.048 1 L CA -1.228 53.694 54.840 0.136 0.000 0.855 1 L CB 0.600 42.707 42.059 0.079 0.000 1.466 1 L HN 0.843 nan 8.230 nan 0.000 0.409 2 R N 0.307 120.831 120.500 0.042 0.000 2.590 2 R HA 0.221 4.561 4.340 -0.001 0.000 0.274 2 R C 1.030 177.346 176.300 0.026 0.000 1.061 2 R CA -0.381 55.735 56.100 0.028 0.000 1.081 2 R CB 0.454 30.767 30.300 0.021 0.000 0.984 2 R HN 0.717 nan 8.270 nan 0.000 0.448 3 L N 3.093 124.326 121.223 0.017 0.000 2.042 3 L HA -0.235 4.105 4.340 -0.001 0.000 0.210 3 L C 1.515 178.424 176.870 0.065 0.000 1.076 3 L CA 2.220 57.071 54.840 0.019 0.000 0.749 3 L CB -0.481 41.580 42.059 0.004 0.000 0.893 3 L HN 0.785 nan 8.230 nan 0.000 0.432 4 D N -0.996 119.429 120.400 0.042 0.000 2.178 4 D HA -0.263 4.377 4.640 -0.001 0.000 0.202 4 D C 2.044 178.354 176.300 0.018 0.000 0.974 4 D CA 1.544 55.566 54.000 0.038 0.000 0.841 4 D CB -0.493 40.321 40.800 0.023 0.000 0.953 4 D HN 0.473 nan 8.370 nan 0.000 0.478 5 K N -0.736 119.668 120.400 0.006 0.000 2.057 5 K HA -0.122 4.197 4.320 -0.001 0.000 0.206 5 K C 1.985 178.539 176.600 -0.076 0.000 1.050 5 K CA 0.658 56.923 56.287 -0.037 0.000 0.935 5 K CB -0.384 32.093 32.500 -0.037 0.000 0.715 5 K HN 0.128 nan 8.250 nan 0.000 0.439 6 F N 1.725 121.549 119.950 -0.210 0.000 2.102 6 F HA -0.222 4.304 4.527 -0.001 0.000 0.298 6 F C 1.815 177.483 175.800 -0.220 0.000 1.105 6 F CA 1.278 59.097 58.000 -0.302 0.000 1.239 6 F CB -0.108 38.690 39.000 -0.337 0.000 0.991 6 F HN -0.022 nan 8.300 nan 0.000 0.474 7 I N 0.764 121.418 120.570 0.140 0.000 2.179 7 I HA -0.270 3.899 4.170 -0.001 0.000 0.242 7 I C 2.759 178.786 176.117 -0.151 0.000 1.088 7 I CA 1.492 62.821 61.300 0.048 0.000 1.357 7 I CB -2.118 35.971 38.000 0.148 0.000 1.051 7 I HN 0.267 nan 8.210 nan 0.000 0.409 8 A N 0.652 123.399 122.820 -0.122 0.000 1.883 8 A HA -0.200 4.120 4.320 -0.001 0.000 0.217 8 A C 2.221 179.679 177.584 -0.210 0.000 1.186 8 A CA 1.578 53.524 52.037 -0.152 0.000 0.624 8 A CB -0.560 18.382 19.000 -0.097 0.000 0.822 8 A HN 0.481 nan 8.150 nan 0.000 0.444 9 E N -0.529 119.522 120.200 -0.248 0.000 2.107 9 E HA -0.155 4.195 4.350 -0.001 0.000 0.191 9 E C 1.851 178.247 176.600 -0.339 0.000 0.982 9 E CA 0.930 57.165 56.400 -0.275 0.000 0.809 9 E CB -0.319 29.201 29.700 -0.300 0.000 0.756 9 E HN 0.645 nan 8.360 nan 0.000 0.459 10 N N 1.033 119.438 118.700 -0.490 0.000 2.207 10 N HA -0.098 4.642 4.740 -0.001 0.000 0.182 10 N C 1.872 177.184 175.510 -0.331 0.000 1.020 10 N CA 0.897 53.653 53.050 -0.490 0.000 0.858 10 N CB 0.318 38.328 38.487 -0.794 0.000 0.991 10 N HN -0.028 nan 8.380 nan 0.000 0.427 11 V N -0.090 119.597 119.914 -0.378 0.000 2.951 11 V HA 0.136 4.256 4.120 -0.001 0.000 0.255 11 V C 1.135 176.979 176.094 -0.415 0.000 1.088 11 V CA 0.967 62.987 62.300 -0.467 0.000 1.109 11 V CB -0.429 30.912 31.823 -0.804 0.000 0.724 11 V HN 0.544 nan 8.190 nan 0.000 0.471 12 G N 0.860 109.475 108.800 -0.309 0.000 2.325 12 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.248 12 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.248 12 G C -0.388 174.384 174.900 -0.212 0.000 1.108 12 G CA 0.029 45.010 45.100 -0.199 0.000 0.881 12 G HN 0.388 nan 8.290 nan 0.000 0.494 13 L N 0.215 121.297 121.223 -0.234 0.000 2.319 13 L HA 0.769 5.108 4.340 -0.001 0.000 0.267 13 L C 1.358 178.171 176.870 -0.094 0.000 1.011 13 L CA -0.703 54.033 54.840 -0.172 0.000 0.818 13 L CB 1.787 43.720 42.059 -0.211 0.000 1.316 13 L HN 0.402 nan 8.230 nan 0.000 0.432 14 T N -2.553 111.971 114.554 -0.050 0.000 2.828 14 T HA 0.153 4.503 4.350 -0.001 0.000 0.290 14 T C 1.110 175.793 174.700 -0.029 0.000 1.019 14 T CA -0.477 61.604 62.100 -0.031 0.000 1.031 14 T CB 0.804 69.665 68.868 -0.011 0.000 1.001 14 T HN 0.799 nan 8.240 nan 0.000 0.531 15 R N 0.496 120.983 120.500 -0.022 0.000 2.120 15 R HA -0.070 4.270 4.340 -0.001 0.000 0.234 15 R C 2.393 178.691 176.300 -0.003 0.000 1.123 15 R CA 1.631 57.722 56.100 -0.016 0.000 0.975 15 R CB -0.893 29.399 30.300 -0.013 0.000 0.866 15 R HN 0.561 nan 8.270 nan 0.000 0.446 16 S N 0.607 116.308 115.700 0.000 0.000 2.355 16 S HA -0.155 4.315 4.470 -0.001 0.000 0.222 16 S C 2.008 176.619 174.600 0.018 0.000 1.031 16 S CA 1.245 59.450 58.200 0.009 0.000 0.993 16 S CB -0.086 63.119 63.200 0.009 0.000 0.859 16 S HN 0.558 nan 8.310 nan 0.000 0.453 17 Q N 0.401 120.212 119.800 0.017 0.000 2.084 17 Q HA -0.044 4.296 4.340 -0.001 0.000 0.202 17 Q C 2.545 178.577 176.000 0.054 0.000 0.978 17 Q CA 1.477 57.301 55.803 0.035 0.000 0.844 17 Q CB -0.418 28.333 28.738 0.022 0.000 0.898 17 Q HN 0.692 nan 8.270 nan 0.000 0.426 18 A N 0.554 123.392 122.820 0.031 0.000 1.902 18 A HA -0.190 4.130 4.320 -0.001 0.000 0.217 18 A C 2.263 179.885 177.584 0.064 0.000 1.181 18 A CA 1.922 53.993 52.037 0.056 0.000 0.623 18 A CB -0.940 18.068 19.000 0.014 0.000 0.818 18 A HN 0.317 nan 8.150 nan 0.000 0.443 19 T N -0.080 114.496 114.554 0.037 0.000 2.746 19 T HA -0.136 4.214 4.350 -0.001 0.000 0.267 19 T C 1.945 176.663 174.700 0.030 0.000 1.039 19 T CA 1.740 63.857 62.100 0.029 0.000 1.142 19 T CB -0.187 68.691 68.868 0.018 0.000 0.866 19 T HN 0.530 nan 8.240 nan 0.000 0.444 20 K N 0.970 121.391 120.400 0.035 0.000 2.026 20 K HA 0.029 4.348 4.320 -0.001 0.000 0.208 20 K C 2.709 179.327 176.600 0.031 0.000 1.048 20 K CA 1.176 57.481 56.287 0.030 0.000 0.929 20 K CB -0.314 32.207 32.500 0.035 0.000 0.713 20 K HN 0.271 nan 8.250 nan 0.000 0.439 21 A N 1.523 124.380 122.820 0.062 0.000 1.908 21 A HA -0.176 4.144 4.320 -0.001 0.000 0.218 21 A C 2.122 179.698 177.584 -0.013 0.000 1.181 21 A CA 1.424 53.485 52.037 0.041 0.000 0.627 21 A CB -0.632 18.483 19.000 0.191 0.000 0.818 21 A HN 0.193 nan 8.150 nan 0.000 0.445 22 I N -1.092 119.493 120.570 0.024 0.000 2.252 22 I HA -0.246 3.924 4.170 -0.001 0.000 0.245 22 I C 2.722 178.833 176.117 -0.010 0.000 1.102 22 I CA 1.327 62.631 61.300 0.007 0.000 1.385 22 I CB -0.316 37.701 38.000 0.029 0.000 1.064 22 I HN 0.272 nan 8.210 nan 0.000 0.414 23 R N 0.467 120.965 120.500 -0.003 0.000 2.148 23 R HA -0.144 4.196 4.340 -0.001 0.000 0.227 23 R C 1.562 177.851 176.300 -0.020 0.000 1.103 23 R CA 0.916 57.011 56.100 -0.009 0.000 0.983 23 R CB -0.180 30.118 30.300 -0.002 0.000 0.874 23 R HN 0.479 nan 8.270 nan 0.000 0.451 24 Q N -0.043 119.741 119.800 -0.027 0.000 2.282 24 Q HA 0.136 4.475 4.340 -0.001 0.000 0.205 24 Q C -0.187 175.776 176.000 -0.061 0.000 0.915 24 Q CA -0.074 55.705 55.803 -0.039 0.000 0.949 24 Q CB 0.772 29.489 28.738 -0.035 0.000 1.035 24 Q HN 0.099 nan 8.270 nan 0.000 0.484 25 S N -0.749 114.915 115.700 -0.061 0.000 3.561 25 S HA -0.271 4.198 4.470 -0.001 0.000 0.318 25 S C 0.787 175.321 174.600 -0.110 0.000 1.181 25 S CA 0.525 58.682 58.200 -0.072 0.000 0.916 25 S CB -1.201 61.962 63.200 -0.061 0.000 0.966 25 S HN 0.683 nan 8.310 nan 0.000 0.550 26 A N -0.584 122.140 122.820 -0.161 0.000 2.275 26 A HA 0.542 4.862 4.320 -0.001 0.000 0.212 26 A C 0.559 177.957 177.584 -0.310 0.000 1.201 26 A CA 0.383 52.249 52.037 -0.286 0.000 0.843 26 A CB 0.469 19.198 19.000 -0.452 0.000 0.873 26 A HN 0.473 nan 8.150 nan 0.000 0.492 27 V N 0.587 120.407 119.914 -0.156 0.000 2.540 27 V HA 0.381 4.500 4.120 -0.001 0.000 0.302 27 V C -0.396 175.695 176.094 -0.004 0.000 1.035 27 V CA -0.698 61.570 62.300 -0.053 0.000 0.873 27 V CB 1.756 33.587 31.823 0.014 0.000 0.992 27 V HN 0.365 nan 8.190 nan 0.000 0.428 28 K N 4.353 124.791 120.400 0.062 0.000 2.318 28 K HA 0.730 5.050 4.320 -0.001 0.000 0.249 28 K C -1.361 175.324 176.600 0.141 0.000 0.942 28 K CA -0.697 55.630 56.287 0.067 0.000 0.808 28 K CB 2.815 35.315 32.500 -0.001 0.000 1.189 28 K HN 0.499 nan 8.250 nan 0.000 0.428 29 I N 2.962 123.581 120.570 0.082 0.000 2.410 29 I HA 0.155 4.325 4.170 -0.001 0.000 0.286 29 I C -0.370 175.802 176.117 0.092 0.000 1.009 29 I CA -0.644 60.697 61.300 0.068 0.000 1.111 29 I CB 1.361 39.366 38.000 0.007 0.000 1.262 29 I HN 0.675 nan 8.210 nan 0.000 0.443 30 N N 5.161 123.961 118.700 0.167 0.000 2.721 30 N HA -0.206 4.534 4.740 -0.001 0.000 0.249 30 N C 0.903 176.465 175.510 0.086 0.000 1.072 30 N CA 1.303 54.446 53.050 0.155 0.000 0.710 30 N CB -0.931 37.594 38.487 0.063 0.000 0.993 30 N HN 1.179 nan 8.380 nan 0.000 0.547 31 G N -1.142 107.671 108.800 0.022 0.000 2.199 31 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.254 31 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.254 31 G C -0.258 174.563 174.900 -0.131 0.000 0.982 31 G CA 0.565 45.546 45.100 -0.197 0.000 0.632 31 G HN 0.552 nan 8.290 nan 0.000 0.529 32 E N 0.018 120.184 120.200 -0.057 0.000 2.183 32 E HA 0.573 4.923 4.350 -0.001 0.000 0.271 32 E C 0.264 176.842 176.600 -0.036 0.000 0.919 32 E CA -1.004 55.369 56.400 -0.046 0.000 0.781 32 E CB 1.797 31.482 29.700 -0.026 0.000 1.140 32 E HN 0.328 nan 8.360 nan 0.000 0.402 33 I N 2.649 123.193 120.570 -0.045 0.000 2.598 33 I HA -0.001 4.169 4.170 -0.001 0.000 0.284 33 I C -0.357 175.745 176.117 -0.025 0.000 1.140 33 I CA 0.080 61.357 61.300 -0.039 0.000 1.420 33 I CB 0.322 38.294 38.000 -0.047 0.000 1.387 33 I HN 0.161 nan 8.210 nan 0.000 0.553 34 V N 7.636 127.540 119.914 -0.018 0.000 2.483 34 V HA 0.214 4.333 4.120 -0.001 0.000 0.297 34 V C 0.435 176.522 176.094 -0.011 0.000 1.027 34 V CA -0.686 61.607 62.300 -0.011 0.000 0.855 34 V CB 1.653 33.473 31.823 -0.005 0.000 0.995 34 V HN 0.704 nan 8.190 nan 0.000 0.424 35 K N 1.817 122.210 120.400 -0.011 0.000 2.397 35 K HA 0.226 4.546 4.320 -0.001 0.000 0.202 35 K C 0.548 177.146 176.600 -0.003 0.000 1.022 35 K CA 0.084 56.365 56.287 -0.010 0.000 1.141 35 K CB 0.968 33.460 32.500 -0.014 0.000 0.857 35 K HN 0.499 nan 8.250 nan 0.000 0.514 36 S N 0.028 115.728 115.700 -0.001 0.000 2.498 36 S HA 0.298 4.767 4.470 -0.001 0.000 0.324 36 S C 1.020 175.624 174.600 0.007 0.000 1.071 36 S CA -0.744 57.457 58.200 0.003 0.000 1.113 36 S CB 1.195 64.396 63.200 0.001 0.000 0.976 36 S HN 0.368 nan 8.310 nan 0.000 0.462 37 G N 2.598 111.404 108.800 0.011 0.000 2.559 37 G HA2 -0.114 3.846 3.960 -0.001 0.000 0.216 37 G HA3 -0.114 3.846 3.960 -0.001 0.000 0.216 37 G C 1.383 176.292 174.900 0.014 0.000 1.126 37 G CA 0.784 45.893 45.100 0.016 0.000 0.778 37 G HN 0.889 nan 8.290 nan 0.000 0.543 38 S N -0.297 115.410 115.700 0.011 0.000 2.527 38 S HA 0.170 4.640 4.470 -0.001 0.000 0.222 38 S C 0.855 175.463 174.600 0.013 0.000 0.985 38 S CA -0.292 57.915 58.200 0.012 0.000 0.921 38 S CB 0.023 63.230 63.200 0.010 0.000 0.772 38 S HN -0.019 nan 8.310 nan 0.000 0.529 39 V N 3.619 123.539 119.914 0.010 0.000 2.557 39 V HA 0.046 4.166 4.120 -0.001 0.000 0.301 39 V C 0.405 176.507 176.094 0.013 0.000 1.026 39 V CA 0.219 62.525 62.300 0.009 0.000 1.137 39 V CB 0.193 32.018 31.823 0.002 0.000 0.917 39 V HN 0.522 nan 8.190 nan 0.000 0.484 40 Q N 4.939 124.752 119.800 0.021 0.000 2.288 40 Q HA 0.527 4.866 4.340 -0.001 0.000 0.254 40 Q C -0.244 175.780 176.000 0.040 0.000 0.932 40 Q CA -0.045 55.781 55.803 0.039 0.000 0.902 40 Q CB 1.753 30.518 28.738 0.044 0.000 1.203 40 Q HN 0.807 nan 8.270 nan 0.000 0.415 41 I N -1.711 118.902 120.570 0.072 0.000 2.828 41 I HA 0.667 4.837 4.170 -0.001 0.000 0.302 41 I C -0.081 176.177 176.117 0.235 0.000 1.101 41 I CA -0.952 60.398 61.300 0.083 0.000 1.031 41 I CB 2.324 40.310 38.000 -0.024 0.000 1.231 41 I HN 0.494 nan 8.210 nan 0.000 0.427 42 S N 2.578 118.372 115.700 0.157 0.000 2.739 42 S HA 0.279 4.749 4.470 -0.001 0.000 0.306 42 S C 0.618 175.200 174.600 -0.031 0.000 1.115 42 S CA -0.537 57.696 58.200 0.055 0.000 0.985 42 S CB 1.704 64.875 63.200 -0.049 0.000 1.133 42 S HN 0.837 nan 8.310 nan 0.000 0.541 43 Q N 0.293 119.807 119.800 -0.477 0.000 2.291 43 Q HA -0.085 4.255 4.340 -0.001 0.000 0.205 43 Q C 1.195 177.109 176.000 -0.144 0.000 0.970 43 Q CA 1.515 57.031 55.803 -0.478 0.000 0.876 43 Q CB -0.261 28.011 28.738 -0.778 0.000 0.935 43 Q HN 0.875 nan 8.270 nan 0.000 0.455 44 E N 0.303 120.431 120.200 -0.120 0.000 2.371 44 E HA -0.019 4.330 4.350 -0.001 0.000 0.194 44 E C -0.207 176.370 176.600 -0.038 0.000 1.012 44 E CA -0.091 56.267 56.400 -0.069 0.000 0.860 44 E CB 0.295 29.955 29.700 -0.066 0.000 0.811 44 E HN 0.304 nan 8.360 nan 0.000 0.502 45 D N 1.610 121.994 120.400 -0.026 0.000 2.341 45 D HA 0.075 4.715 4.640 -0.001 0.000 0.245 45 D C -0.345 175.916 176.300 -0.066 0.000 1.106 45 D CA 0.356 54.336 54.000 -0.033 0.000 0.905 45 D CB 0.981 41.759 40.800 -0.037 0.000 1.202 45 D HN -0.019 nan 8.370 nan 0.000 0.426 46 E N 1.377 121.538 120.200 -0.066 0.000 2.081 46 E HA 0.262 4.611 4.350 -0.001 0.000 0.276 46 E C -0.315 176.160 176.600 -0.209 0.000 0.950 46 E CA -0.598 55.710 56.400 -0.154 0.000 0.776 46 E CB 1.164 30.810 29.700 -0.090 0.000 1.094 46 E HN 0.209 nan 8.360 nan 0.000 0.402 47 I N 3.682 124.051 120.570 -0.335 0.000 2.359 47 I HA 0.279 4.448 4.170 -0.001 0.000 0.294 47 I C -0.436 175.520 176.117 -0.269 0.000 0.987 47 I CA -0.732 60.416 61.300 -0.252 0.000 1.225 47 I CB 0.130 37.861 38.000 -0.447 0.000 1.366 47 I HN 0.477 nan 8.210 nan 0.000 0.466 48 Y N 5.383 125.689 120.300 0.010 0.000 2.409 48 Y HA 0.465 5.015 4.550 -0.001 0.000 0.343 48 Y C -0.487 175.467 175.900 0.091 0.000 0.973 48 Y CA -0.811 57.316 58.100 0.045 0.000 1.064 48 Y CB 2.343 40.810 38.460 0.011 0.000 1.207 48 Y HN 0.421 nan 8.280 nan 0.000 0.452 49 F N 3.556 123.578 119.950 0.121 0.000 2.403 49 F HA 0.367 4.893 4.527 -0.001 0.000 0.355 49 F C 0.189 176.042 175.800 0.088 0.000 1.119 49 F CA -0.836 57.208 58.000 0.073 0.000 1.007 49 F CB 0.694 39.704 39.000 0.016 0.000 1.194 49 F HN 0.733 nan 8.300 nan 0.000 0.443 50 E N 4.717 124.750 120.200 -0.278 0.000 2.360 50 E HA -0.316 4.033 4.350 -0.001 0.000 0.238 50 E C -0.355 176.286 176.600 0.068 0.000 1.186 50 E CA 1.011 57.339 56.400 -0.119 0.000 0.719 50 E CB -0.931 28.734 29.700 -0.059 0.000 1.236 50 E HN 0.864 nan 8.360 nan 0.000 0.386 51 D N -1.242 119.216 120.400 0.095 0.000 3.079 51 D HA -0.151 4.489 4.640 -0.001 0.000 0.214 51 D C -0.237 176.246 176.300 0.305 0.000 1.145 51 D CA 1.288 55.380 54.000 0.153 0.000 0.958 51 D CB -0.371 40.473 40.800 0.073 0.000 1.117 51 D HN 0.378 nan 8.370 nan 0.000 0.416 52 E N 0.436 120.815 120.200 0.298 0.000 2.134 52 E HA 0.318 4.667 4.350 -0.001 0.000 0.278 52 E C 0.169 176.843 176.600 0.123 0.000 0.959 52 E CA -0.881 55.666 56.400 0.245 0.000 0.783 52 E CB 1.653 31.463 29.700 0.184 0.000 1.095 52 E HN 0.123 nan 8.360 nan 0.000 0.399 53 L N 4.900 126.143 121.223 0.032 0.000 2.418 53 L HA 0.159 4.499 4.340 -0.001 0.000 0.274 53 L C -0.668 176.073 176.870 -0.214 0.000 1.135 53 L CA 0.274 54.914 54.840 -0.333 0.000 0.870 53 L CB -0.033 41.809 42.059 -0.361 0.000 1.154 53 L HN 0.413 nan 8.230 nan 0.000 0.462 54 L N 4.222 125.322 121.223 -0.204 0.000 2.416 54 L HA 0.536 4.875 4.340 -0.001 0.000 0.262 54 L C 0.258 177.176 176.870 0.082 0.000 1.093 54 L CA -0.674 54.131 54.840 -0.058 0.000 0.801 54 L CB 1.221 43.342 42.059 0.104 0.000 1.191 54 L HN 0.527 nan 8.230 nan 0.000 0.459 55 T N -0.303 114.340 114.554 0.149 0.000 2.809 55 T HA 0.096 4.445 4.350 -0.001 0.000 0.284 55 T C 0.251 175.118 174.700 0.277 0.000 0.992 55 T CA -0.471 61.740 62.100 0.186 0.000 0.957 55 T CB 1.540 70.472 68.868 0.108 0.000 0.942 55 T HN 0.596 nan 8.240 nan 0.000 0.439 56 W N 4.573 125.999 121.300 0.210 0.000 2.352 56 W HA 0.064 4.724 4.660 -0.000 0.000 0.322 56 W C 0.222 176.768 176.519 0.045 0.000 1.208 56 W CA 0.866 58.349 57.345 0.231 0.000 1.286 56 W CB -0.155 29.475 29.460 0.284 0.000 1.167 56 W HN 0.533 nan 8.180 nan 0.000 0.469 57 I N 2.777 123.614 120.570 0.445 0.000 2.256 57 I HA 0.033 4.203 4.170 -0.001 0.000 0.294 57 I C -0.022 176.166 176.117 0.120 0.000 1.127 57 I CA -0.077 61.373 61.300 0.250 0.000 1.247 57 I CB -0.099 37.976 38.000 0.125 0.000 1.460 57 I HN -0.147 nan 8.210 nan 0.000 0.511 58 E N 5.482 125.729 120.200 0.077 0.000 2.344 58 E HA 0.051 4.401 4.350 -0.001 0.000 0.270 58 E C 0.245 176.844 176.600 -0.002 0.000 1.021 58 E CA 0.054 56.463 56.400 0.015 0.000 0.887 58 E CB 1.195 30.886 29.700 -0.014 0.000 0.997 58 E HN 0.562 nan 8.360 nan 0.000 0.429 59 E N 1.458 121.638 120.200 -0.033 0.000 2.413 59 E HA 0.134 4.484 4.350 -0.001 0.000 0.203 59 E C 0.353 176.916 176.600 -0.062 0.000 0.957 59 E CA 0.121 56.502 56.400 -0.031 0.000 0.950 59 E CB 0.685 30.372 29.700 -0.021 0.000 0.957 59 E HN 0.753 nan 8.360 nan 0.000 0.497 60 G N 2.439 111.149 108.800 -0.150 0.000 3.026 60 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.252 60 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.252 60 G C -0.631 174.050 174.900 -0.365 0.000 1.070 60 G CA -0.494 44.477 45.100 -0.214 0.000 1.183 60 G HN -0.033 nan 8.290 nan 0.000 0.571 61 Q N 0.077 119.438 119.800 -0.731 0.000 2.353 61 Q HA 0.679 5.018 4.340 -0.001 0.000 0.268 61 Q C -1.120 174.177 176.000 -1.171 0.000 1.045 61 Q CA -0.595 54.814 55.803 -0.656 0.000 0.811 61 Q CB 2.404 31.003 28.738 -0.232 0.000 1.305 61 Q HN 0.542 nan 8.270 nan 0.000 0.447 62 Y N 1.368 121.212 120.300 -0.760 0.000 2.361 62 Y HA 0.542 5.091 4.550 -0.001 0.000 0.328 62 Y C -0.897 174.579 175.900 -0.707 0.000 1.044 62 Y CA -0.678 57.033 58.100 -0.649 0.000 1.085 62 Y CB 1.394 39.434 38.460 -0.700 0.000 1.194 62 Y HN 0.465 nan 8.280 nan 0.000 0.438 63 F N 2.890 122.921 119.950 0.136 0.000 2.613 63 F HA 0.711 5.237 4.527 -0.001 0.000 0.314 63 F C -0.332 175.607 175.800 0.231 0.000 1.075 63 F CA -1.330 56.804 58.000 0.224 0.000 0.945 63 F CB 2.103 41.269 39.000 0.277 0.000 1.310 63 F HN 0.357 nan 8.300 nan 0.000 0.467 64 M N 2.876 122.747 119.600 0.451 0.000 2.321 64 M HA 0.824 5.303 4.480 -0.001 0.000 0.315 64 M C -1.995 174.486 176.300 0.301 0.000 1.052 64 M CA -0.802 54.682 55.300 0.307 0.000 0.936 64 M CB 2.355 35.085 32.600 0.217 0.000 1.639 64 M HN 0.541 nan 8.290 nan 0.000 0.433 65 L N 3.030 124.386 121.223 0.222 0.000 2.346 65 L HA 0.632 4.972 4.340 -0.001 0.000 0.274 65 L C -1.168 175.739 176.870 0.061 0.000 1.007 65 L CA -0.242 54.688 54.840 0.150 0.000 0.818 65 L CB 2.051 44.197 42.059 0.145 0.000 1.284 65 L HN 0.905 nan 8.230 nan 0.000 0.424 66 N N 3.711 122.408 118.700 -0.004 0.000 2.589 66 N HA 0.182 4.921 4.740 -0.001 0.000 0.232 66 N C -0.873 174.591 175.510 -0.076 0.000 1.015 66 N CA -0.235 52.811 53.050 -0.008 0.000 0.931 66 N CB 0.331 38.819 38.487 0.003 0.000 1.150 66 N HN 0.652 nan 8.380 nan 0.000 0.512 67 K N 4.368 124.751 120.400 -0.027 0.000 2.368 67 K HA 0.237 4.557 4.320 -0.001 0.000 0.282 67 K C -2.353 174.256 176.600 0.015 0.000 1.035 67 K CA -1.114 55.163 56.287 -0.018 0.000 0.973 67 K CB 0.686 33.209 32.500 0.038 0.000 0.957 67 K HN 0.386 nan 8.250 nan 0.000 0.474 68 P HA 0.147 nan 4.420 nan 0.000 0.284 68 P C -1.026 176.327 177.300 0.088 0.000 1.287 68 P CA -0.593 62.542 63.100 0.058 0.000 0.824 68 P CB 1.046 32.785 31.700 0.066 0.000 1.180 69 Q N -1.079 118.766 119.800 0.076 0.000 2.396 69 Q HA 0.414 4.753 4.340 -0.001 0.000 0.221 69 Q C 0.932 176.978 176.000 0.077 0.000 1.025 69 Q CA 0.373 56.210 55.803 0.058 0.000 0.946 69 Q CB -0.045 28.720 28.738 0.046 0.000 1.224 69 Q HN 0.873 nan 8.270 nan 0.000 0.539 70 G N -0.398 108.430 108.800 0.047 0.000 2.143 70 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.249 70 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.249 70 G C -0.042 174.932 174.900 0.123 0.000 0.981 70 G CA 0.059 45.222 45.100 0.104 0.000 0.665 70 G HN 0.857 nan 8.290 nan 0.000 0.528 71 C N -1.133 118.200 119.300 0.055 0.000 2.994 71 C HA 0.934 5.393 4.460 -0.001 0.000 0.305 71 C C 0.357 175.354 174.990 0.012 0.000 1.251 71 C CA -0.687 58.381 59.018 0.082 0.000 1.478 71 C CB 1.586 29.419 27.740 0.155 0.000 1.922 71 C HN 1.555 nan 8.230 nan 0.000 0.472 72 V N -1.214 118.721 119.914 0.036 0.000 2.975 72 V HA 0.722 4.841 4.120 -0.001 0.000 0.318 72 V C -0.051 176.083 176.094 0.065 0.000 1.077 72 V CA -0.448 61.867 62.300 0.026 0.000 1.000 72 V CB 1.156 33.005 31.823 0.043 0.000 1.066 72 V HN 1.090 nan 8.190 nan 0.000 0.452 73 C N 3.724 123.068 119.300 0.073 0.000 2.125 73 C HA 0.826 5.285 4.460 -0.001 0.000 0.355 73 C C 0.664 175.773 174.990 0.198 0.000 1.047 73 C CA 0.443 59.517 59.018 0.094 0.000 1.501 73 C CB -2.186 25.605 27.740 0.086 0.000 1.783 73 C HN 1.254 nan 8.230 nan 0.000 0.455 74 S N 1.685 117.563 115.700 0.296 0.000 2.643 74 S HA 0.313 4.783 4.470 -0.001 0.000 0.266 74 S C -0.388 174.434 174.600 0.369 0.000 1.130 74 S CA -0.696 57.699 58.200 0.325 0.000 0.817 74 S CB 0.680 63.995 63.200 0.192 0.000 1.107 74 S HN 0.368 nan 8.310 nan 0.000 0.471 75 N N 0.721 119.563 118.700 0.237 0.000 2.325 75 N HA 0.246 4.985 4.740 -0.001 0.000 0.182 75 N C 0.572 176.153 175.510 0.118 0.000 1.088 75 N CA 0.889 54.034 53.050 0.157 0.000 0.879 75 N CB -0.139 38.421 38.487 0.121 0.000 0.983 75 N HN 0.877 nan 8.380 nan 0.000 0.471 80 Y N 0.796 121.116 120.300 0.033 0.000 2.630 80 Y HA 0.609 5.158 4.550 -0.001 0.000 0.337 80 Y C -2.067 173.849 175.900 0.028 0.000 1.051 80 Y CA -2.311 55.808 58.100 0.031 0.000 1.121 80 Y CB 0.405 38.889 38.460 0.039 0.000 1.299 80 Y HN -0.287 nan 8.280 nan 0.000 0.498 81 P HA 0.132 nan 4.420 nan 0.000 0.272 81 P C -0.414 176.940 177.300 0.091 0.000 1.240 81 P CA -0.214 62.936 63.100 0.084 0.000 0.791 81 P CB 0.951 32.663 31.700 0.020 0.000 0.978 82 T N -2.806 111.781 114.554 0.054 0.000 2.948 82 T HA 0.396 4.745 4.350 -0.001 0.000 0.285 82 T C 1.549 176.239 174.700 -0.017 0.000 1.019 82 T CA -0.862 61.285 62.100 0.078 0.000 1.013 82 T CB 0.555 69.543 68.868 0.201 0.000 1.117 82 T HN 0.432 nan 8.240 nan 0.000 0.533 83 I N -1.707 118.844 120.570 -0.032 0.000 2.756 83 I HA 0.013 4.182 4.170 -0.001 0.000 0.262 83 I C 1.385 177.499 176.117 -0.005 0.000 1.225 83 I CA 0.828 62.152 61.300 0.040 0.000 1.472 83 I CB -0.733 37.241 38.000 -0.044 0.000 1.094 83 I HN 0.528 nan 8.210 nan 0.000 0.454 84 Y N 2.487 122.889 120.300 0.171 0.000 2.616 84 Y HA -0.100 4.449 4.550 -0.001 0.000 0.296 84 Y C 2.718 178.695 175.900 0.129 0.000 1.154 84 Y CA 1.009 59.219 58.100 0.184 0.000 1.325 84 Y CB -0.724 37.769 38.460 0.055 0.000 1.007 84 Y HN 0.479 nan 8.280 nan 0.000 0.542 85 Q N -1.154 118.642 119.800 -0.006 0.000 2.297 85 Q HA -0.133 4.206 4.340 -0.001 0.000 0.204 85 Q C 0.796 176.674 176.000 -0.202 0.000 0.962 85 Q CA 1.318 57.019 55.803 -0.171 0.000 0.879 85 Q CB -0.614 27.883 28.738 -0.400 0.000 0.947 85 Q HN 0.383 nan 8.270 nan 0.000 0.462 86 F N -0.028 119.982 119.950 0.100 0.000 2.811 86 F HA 0.285 4.812 4.527 -0.001 0.000 0.301 86 F C 0.038 175.718 175.800 -0.201 0.000 1.151 86 F CA -0.130 57.840 58.000 -0.050 0.000 1.412 86 F CB 0.114 39.039 39.000 -0.124 0.000 1.113 86 F HN -0.075 nan 8.300 nan 0.000 0.579 87 F N -0.463 119.559 119.950 0.121 0.000 2.556 87 F HA 0.372 4.898 4.527 -0.001 0.000 0.327 87 F C 0.303 176.137 175.800 0.057 0.000 1.059 87 F CA -1.320 56.706 58.000 0.043 0.000 0.953 87 F CB 0.938 39.875 39.000 -0.105 0.000 1.227 87 F HN -0.312 nan 8.300 nan 0.000 0.478 88 D N -0.110 120.434 120.400 0.240 0.000 2.277 88 D HA 0.280 4.920 4.640 -0.001 0.000 0.250 88 D C -0.125 176.251 176.300 0.127 0.000 1.032 88 D CA 0.109 54.198 54.000 0.148 0.000 0.947 88 D CB 0.831 41.699 40.800 0.114 0.000 1.159 88 D HN 0.538 nan 8.370 nan 0.000 0.460 89 Y N 0.769 121.120 120.300 0.084 0.000 2.300 89 Y HA 0.278 4.828 4.550 -0.001 0.000 0.328 89 Y C -1.057 174.873 175.900 0.049 0.000 1.270 89 Y CA -1.465 56.668 58.100 0.056 0.000 1.352 89 Y CB -0.565 37.918 38.460 0.038 0.000 1.286 89 Y HN 0.385 nan 8.280 nan 0.000 0.536 90 P HA 0.012 nan 4.420 nan 0.000 0.249 90 P C 1.550 178.856 177.300 0.008 0.000 1.229 90 P CA 0.514 63.624 63.100 0.017 0.000 0.788 90 P CB 0.333 32.038 31.700 0.009 0.000 1.072 91 L N 1.478 122.719 121.223 0.031 0.000 2.013 91 L HA -0.158 4.181 4.340 -0.001 0.000 0.212 91 L C 2.442 179.272 176.870 -0.067 0.000 1.073 91 L CA 2.221 57.066 54.840 0.008 0.000 0.753 91 L CB -1.408 40.687 42.059 0.061 0.000 0.890 91 L HN 0.014 nan 8.230 nan 0.000 0.432 92 A N -0.783 122.030 122.820 -0.012 0.000 2.032 92 A HA -0.113 4.207 4.320 -0.001 0.000 0.221 92 A C 2.134 179.628 177.584 -0.150 0.000 1.165 92 A CA 1.568 53.587 52.037 -0.029 0.000 0.645 92 A CB -1.404 17.672 19.000 0.127 0.000 0.807 92 A HN 0.578 nan 8.150 nan 0.000 0.453 93 G N -1.446 107.287 108.800 -0.111 0.000 3.141 93 G HA2 0.171 4.131 3.960 -0.001 0.000 0.218 93 G HA3 0.171 4.131 3.960 -0.001 0.000 0.218 93 G C 0.985 175.801 174.900 -0.140 0.000 1.170 93 G CA 0.192 45.207 45.100 -0.143 0.000 0.769 93 G HN 0.528 nan 8.290 nan 0.000 0.546 94 K N -0.041 120.282 120.400 -0.128 0.000 2.469 94 K HA 0.359 4.678 4.320 -0.001 0.000 0.204 94 K C -0.233 176.318 176.600 -0.081 0.000 1.047 94 K CA -0.127 56.112 56.287 -0.080 0.000 1.072 94 K CB 0.877 33.353 32.500 -0.039 0.000 0.863 94 K HN 0.194 nan 8.250 nan 0.000 0.530 95 L N 1.530 122.661 121.223 -0.153 0.000 2.319 95 L HA 0.485 4.824 4.340 -0.001 0.000 0.267 95 L C 0.003 176.868 176.870 -0.008 0.000 1.011 95 L CA -1.102 53.669 54.840 -0.115 0.000 0.818 95 L CB 1.523 43.460 42.059 -0.203 0.000 1.316 95 L HN 0.196 nan 8.230 nan 0.000 0.432 96 H N -0.684 118.422 119.070 0.060 0.000 2.977 96 H HA 0.577 5.133 4.556 -0.001 0.000 0.350 96 H C -1.255 174.208 175.328 0.224 0.000 1.238 96 H CA -0.894 55.254 56.048 0.167 0.000 1.124 96 H CB 1.590 31.416 29.762 0.106 0.000 1.866 96 H HN 0.539 nan 8.280 nan 0.000 0.550 97 S N -0.189 115.713 115.700 0.336 0.000 2.687 97 S HA 0.688 5.157 4.470 -0.001 0.000 0.283 97 S C 0.180 174.929 174.600 0.249 0.000 1.170 97 S CA -0.398 57.932 58.200 0.217 0.000 1.008 97 S CB 1.491 64.808 63.200 0.195 0.000 1.026 97 S HN 0.945 nan 8.310 nan 0.000 0.541 98 A N 0.569 123.492 122.820 0.172 0.000 3.219 98 A HA 0.739 5.059 4.320 -0.001 0.000 0.314 98 A C 0.651 178.267 177.584 0.053 0.000 1.081 98 A CA -0.297 51.806 52.037 0.110 0.000 0.995 98 A CB -0.930 18.086 19.000 0.027 0.000 1.067 98 A HN 2.214 nan 8.150 nan 0.000 0.533 99 G N 0.833 109.690 108.800 0.095 0.000 3.306 99 G HA2 -0.013 3.946 3.960 -0.001 0.000 0.672 99 G HA3 -0.013 3.946 3.960 -0.001 0.000 0.672 99 G C -0.567 174.389 174.900 0.094 0.000 1.212 99 G CA -1.070 44.076 45.100 0.076 0.000 1.150 99 G HN 0.668 nan 8.290 nan 0.000 0.509 100 R N 0.508 121.073 120.500 0.109 0.000 2.528 100 R HA 0.777 5.117 4.340 -0.001 0.000 0.271 100 R C 0.507 176.861 176.300 0.090 0.000 1.056 100 R CA -0.408 55.754 56.100 0.104 0.000 1.117 100 R CB 0.977 31.348 30.300 0.118 0.000 1.085 100 R HN 0.449 nan 8.270 nan 0.000 0.530 101 L N 1.065 122.332 121.223 0.073 0.000 2.354 101 L HA 0.357 4.697 4.340 -0.001 0.000 0.269 101 L C -0.306 176.576 176.870 0.020 0.000 1.005 101 L CA -1.131 53.745 54.840 0.060 0.000 0.819 101 L CB 1.974 44.074 42.059 0.068 0.000 1.311 101 L HN 0.504 nan 8.230 nan 0.000 0.423 102 D N 0.558 120.945 120.400 -0.023 0.000 2.362 102 D HA -0.041 4.599 4.640 -0.001 0.000 0.238 102 D C 1.034 177.285 176.300 -0.083 0.000 1.212 102 D CA -0.024 53.931 54.000 -0.073 0.000 0.902 102 D CB 1.764 42.468 40.800 -0.161 0.000 1.180 102 D HN 0.292 nan 8.370 nan 0.000 0.445 103 V N 1.021 120.846 119.914 -0.149 0.000 2.317 103 V HA -0.251 3.869 4.120 -0.001 0.000 0.251 103 V C 0.917 176.929 176.094 -0.138 0.000 1.065 103 V CA 2.060 64.226 62.300 -0.223 0.000 1.049 103 V CB -0.102 31.410 31.823 -0.519 0.000 0.651 103 V HN 0.445 nan 8.190 nan 0.000 0.450 104 D N -0.547 119.789 120.400 -0.107 0.000 2.368 104 D HA 0.155 4.794 4.640 -0.001 0.000 0.218 104 D C 0.512 176.806 176.300 -0.010 0.000 1.112 104 D CA 0.188 54.160 54.000 -0.046 0.000 0.834 104 D CB 0.390 41.166 40.800 -0.041 0.000 0.953 104 D HN 0.427 nan 8.370 nan 0.000 0.505 105 T N 0.752 115.302 114.554 -0.008 0.000 2.845 105 T HA 0.379 4.728 4.350 -0.001 0.000 0.288 105 T C 0.712 175.454 174.700 0.070 0.000 0.980 105 T CA -0.348 61.775 62.100 0.038 0.000 1.071 105 T CB 1.706 70.593 68.868 0.030 0.000 0.941 105 T HN 0.093 nan 8.240 nan 0.000 0.487 106 T N -0.233 114.395 114.554 0.123 0.000 2.938 106 T HA 0.888 5.238 4.350 -0.001 0.000 0.285 106 T C 0.466 175.212 174.700 0.076 0.000 1.028 106 T CA -0.008 62.182 62.100 0.150 0.000 1.005 106 T CB 1.582 70.600 68.868 0.250 0.000 1.157 106 T HN 1.128 nan 8.240 nan 0.000 0.550 107 G N 0.158 108.982 108.800 0.040 0.000 2.428 107 G HA2 0.141 4.101 3.960 -0.001 0.000 0.202 107 G HA3 0.141 4.101 3.960 -0.001 0.000 0.202 107 G C -0.857 173.989 174.900 -0.090 0.000 1.247 107 G CA -0.518 44.464 45.100 -0.198 0.000 1.020 107 G HN 1.282 nan 8.290 nan 0.000 0.529 108 L N 0.499 121.642 121.223 -0.133 0.000 2.615 108 L HA 0.522 4.861 4.340 -0.001 0.000 0.271 108 L C 0.290 177.150 176.870 -0.018 0.000 1.183 108 L CA 0.230 55.041 54.840 -0.049 0.000 0.933 108 L CB 0.299 42.316 42.059 -0.070 0.000 1.199 108 L HN 0.792 nan 8.230 nan 0.000 0.487 109 V N 6.839 126.778 119.914 0.041 0.000 2.577 109 V HA 0.402 4.521 4.120 -0.001 0.000 0.303 109 V C -0.120 176.049 176.094 0.124 0.000 1.042 109 V CA -0.724 61.617 62.300 0.067 0.000 0.872 109 V CB 1.830 33.692 31.823 0.065 0.000 0.998 109 V HN 0.547 nan 8.190 nan 0.000 0.423 110 L N 5.496 126.805 121.223 0.143 0.000 2.289 110 L HA 0.543 4.883 4.340 -0.001 0.000 0.285 110 L C -0.851 176.156 176.870 0.227 0.000 1.049 110 L CA -0.507 54.475 54.840 0.237 0.000 0.804 110 L CB 1.253 43.488 42.059 0.293 0.000 1.195 110 L HN 0.295 nan 8.230 nan 0.000 0.428 111 L N 2.521 123.887 121.223 0.238 0.000 2.334 111 L HA 0.728 5.068 4.340 -0.001 0.000 0.276 111 L C 0.053 176.960 176.870 0.062 0.000 1.014 111 L CA -0.016 54.894 54.840 0.116 0.000 0.815 111 L CB 1.579 43.648 42.059 0.017 0.000 1.268 111 L HN 0.645 nan 8.230 nan 0.000 0.428 112 T N -0.133 114.319 114.554 -0.170 0.000 2.749 112 T HA 0.327 4.676 4.350 -0.001 0.000 0.310 112 T C -0.655 173.762 174.700 -0.472 0.000 1.496 112 T CA -0.367 61.506 62.100 -0.377 0.000 1.006 112 T CB 1.530 70.191 68.868 -0.344 0.000 1.457 112 T HN 0.726 nan 8.240 nan 0.000 0.497 113 D N 0.305 120.469 120.400 -0.394 0.000 2.433 113 D HA 0.162 4.802 4.640 -0.001 0.000 0.211 113 D C -0.014 176.276 176.300 -0.016 0.000 1.114 113 D CA -0.159 53.760 54.000 -0.136 0.000 0.837 113 D CB 0.258 40.987 40.800 -0.118 0.000 0.984 113 D HN 0.383 nan 8.370 nan 0.000 0.505 114 D N 0.758 121.092 120.400 -0.110 0.000 2.411 114 D HA 0.265 4.904 4.640 -0.001 0.000 0.225 114 D C 1.476 177.954 176.300 0.297 0.000 1.156 114 D CA -0.275 53.760 54.000 0.058 0.000 0.874 114 D CB 1.195 42.009 40.800 0.023 0.000 1.034 114 D HN 0.140 nan 8.370 nan 0.000 0.502 115 G N 2.997 111.934 108.800 0.229 0.000 2.422 115 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.218 115 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.218 115 G C 1.236 176.212 174.900 0.127 0.000 1.140 115 G CA 0.554 45.746 45.100 0.154 0.000 0.775 115 G HN 0.501 nan 8.290 nan 0.000 0.545 116 Q N -1.271 118.594 119.800 0.108 0.000 2.083 116 Q HA -0.085 4.254 4.340 -0.001 0.000 0.198 116 Q C 2.210 178.324 176.000 0.191 0.000 0.969 116 Q CA 1.029 56.892 55.803 0.101 0.000 0.838 116 Q CB -0.200 28.574 28.738 0.061 0.000 0.900 116 Q HN 0.652 nan 8.270 nan 0.000 0.436 117 W N 1.714 123.052 121.300 0.063 0.000 2.355 117 W HA -0.229 4.430 4.660 -0.000 0.000 0.309 117 W C 2.590 179.142 176.519 0.056 0.000 1.206 117 W CA 2.226 59.612 57.345 0.069 0.000 1.284 117 W CB -0.263 29.304 29.460 0.178 0.000 1.145 117 W HN 0.155 nan 8.180 nan 0.000 0.502 118 S N -1.390 114.534 115.700 0.374 0.000 2.368 118 S HA -0.315 4.154 4.470 -0.001 0.000 0.224 118 S C 1.766 176.385 174.600 0.032 0.000 1.029 118 S CA 1.573 59.882 58.200 0.181 0.000 0.988 118 S CB -1.166 62.294 63.200 0.434 0.000 0.838 118 S HN 0.554 nan 8.310 nan 0.000 0.462 119 H N 2.177 121.232 119.070 -0.025 0.000 2.319 119 H HA 0.056 4.611 4.556 -0.001 0.000 0.299 119 H C 2.284 177.477 175.328 -0.224 0.000 1.092 119 H CA 2.054 58.029 56.048 -0.122 0.000 1.302 119 H CB -0.267 29.385 29.762 -0.183 0.000 1.373 119 H HN 0.360 nan 8.280 nan 0.000 0.497 120 R N -0.286 119.957 120.500 -0.429 0.000 2.120 120 R HA -0.079 4.261 4.340 -0.001 0.000 0.234 120 R C 2.445 178.379 176.300 -0.611 0.000 1.123 120 R CA 1.580 57.240 56.100 -0.732 0.000 0.975 120 R CB -0.194 29.777 30.300 -0.548 0.000 0.866 120 R HN 0.425 nan 8.270 nan 0.000 0.446 121 I N 0.199 120.496 120.570 -0.456 0.000 2.439 121 I HA -0.183 3.986 4.170 -0.001 0.000 0.251 121 I C 2.103 178.071 176.117 -0.250 0.000 1.139 121 I CA 1.490 62.567 61.300 -0.371 0.000 1.438 121 I CB -0.200 37.532 38.000 -0.447 0.000 1.085 121 I HN 0.269 nan 8.210 nan 0.000 0.427 122 T N -3.453 110.964 114.554 -0.229 0.000 3.069 122 T HA 0.106 4.456 4.350 -0.001 0.000 0.252 122 T C 0.925 175.531 174.700 -0.156 0.000 1.053 122 T CA -0.240 61.783 62.100 -0.128 0.000 0.964 122 T CB -0.045 68.807 68.868 -0.026 0.000 1.005 122 T HN 0.092 nan 8.240 nan 0.000 0.532 123 S N 2.785 118.287 115.700 -0.331 0.000 2.525 123 S HA 0.193 4.663 4.470 -0.001 0.000 0.285 123 S C -1.528 172.999 174.600 -0.121 0.000 1.283 123 S CA -1.131 56.881 58.200 -0.314 0.000 1.072 123 S CB 0.880 63.744 63.200 -0.560 0.000 0.867 123 S HN 0.087 nan 8.310 nan 0.000 0.492 124 P HA -0.026 nan 4.420 nan 0.000 0.222 124 P C 0.781 178.023 177.300 -0.097 0.000 1.147 124 P CA 1.049 64.127 63.100 -0.036 0.000 0.790 124 P CB 0.144 31.854 31.700 0.016 0.000 0.780 125 K N -2.043 118.315 120.400 -0.069 0.000 2.217 125 K HA -0.053 4.267 4.320 -0.001 0.000 0.202 125 K C 0.513 176.859 176.600 -0.424 0.000 1.051 125 K CA 0.754 56.958 56.287 -0.137 0.000 0.952 125 K CB -0.286 32.203 32.500 -0.019 0.000 0.736 125 K HN 0.370 nan 8.250 nan 0.000 0.453 126 H N -0.945 117.855 119.070 -0.450 0.000 2.517 126 H HA 0.227 4.783 4.556 -0.001 0.000 0.346 126 H C -0.010 174.884 175.328 -0.724 0.000 1.222 126 H CA -0.339 55.394 56.048 -0.526 0.000 1.314 126 H CB 0.818 30.401 29.762 -0.297 0.000 1.609 126 H HN 0.027 nan 8.280 nan 0.000 0.571 127 H N -0.232 118.862 119.070 0.040 0.000 2.624 127 H HA 0.149 4.704 4.556 -0.001 0.000 0.233 127 H C -0.415 174.903 175.328 -0.017 0.000 1.376 127 H CA -0.427 55.620 56.048 -0.002 0.000 1.137 127 H CB -0.136 29.611 29.762 -0.024 0.000 1.867 127 H HN 0.398 nan 8.280 nan 0.000 0.547 128 C N 2.413 121.725 119.300 0.019 0.000 2.648 128 C HA 0.066 4.525 4.460 -0.001 0.000 0.415 128 C C 0.877 175.850 174.990 -0.030 0.000 1.366 128 C CA -0.001 58.998 59.018 -0.032 0.000 1.756 128 C CB -0.718 26.960 27.740 -0.104 0.000 2.549 128 C HN 0.577 nan 8.230 nan 0.000 0.597 129 E N 3.612 123.785 120.200 -0.045 0.000 2.354 129 E HA 0.286 4.635 4.350 -0.001 0.000 0.269 129 E C -0.649 175.880 176.600 -0.118 0.000 1.036 129 E CA 0.079 56.443 56.400 -0.060 0.000 0.876 129 E CB 0.755 30.413 29.700 -0.071 0.000 1.009 129 E HN 0.489 nan 8.360 nan 0.000 0.416 130 K N 1.407 121.740 120.400 -0.112 0.000 2.426 130 K HA 0.354 4.673 4.320 -0.001 0.000 0.254 130 K C -1.143 175.270 176.600 -0.312 0.000 0.936 130 K CA -0.451 55.694 56.287 -0.237 0.000 0.801 130 K CB 2.212 34.638 32.500 -0.123 0.000 1.139 130 K HN 0.253 nan 8.250 nan 0.000 0.424 131 T N 2.783 116.983 114.554 -0.591 0.000 2.779 131 T HA 0.504 4.853 4.350 -0.001 0.000 0.280 131 T C -1.061 173.204 174.700 -0.724 0.000 0.987 131 T CA -0.568 61.183 62.100 -0.582 0.000 0.966 131 T CB 0.235 68.594 68.868 -0.849 0.000 0.933 131 T HN 0.256 nan 8.240 nan 0.000 0.442 132 Y N 1.644 121.887 120.300 -0.095 0.000 2.446 132 Y HA 0.599 5.149 4.550 -0.001 0.000 0.345 132 Y C -0.215 175.858 175.900 0.289 0.000 0.984 132 Y CA -1.540 56.614 58.100 0.090 0.000 1.058 132 Y CB 1.265 39.777 38.460 0.085 0.000 1.220 132 Y HN 0.439 nan 8.280 nan 0.000 0.455 133 L N 4.227 125.787 121.223 0.562 0.000 2.260 133 L HA 0.621 4.960 4.340 -0.001 0.000 0.289 133 L C -1.120 175.919 176.870 0.282 0.000 1.057 133 L CA -0.439 54.656 54.840 0.425 0.000 0.811 133 L CB 0.218 42.492 42.059 0.358 0.000 1.184 133 L HN 0.419 nan 8.230 nan 0.000 0.429 134 V N 4.125 124.142 119.914 0.172 0.000 2.417 134 V HA 0.533 4.652 4.120 -0.001 0.000 0.291 134 V C 0.266 176.330 176.094 -0.049 0.000 1.024 134 V CA -0.506 61.803 62.300 0.016 0.000 0.861 134 V CB 1.550 33.286 31.823 -0.145 0.000 0.985 134 V HN 0.822 nan 8.190 nan 0.000 0.436 135 T N 6.495 121.019 114.554 -0.051 0.000 2.771 135 T HA 0.691 5.041 4.350 -0.001 0.000 0.281 135 T C -0.311 174.352 174.700 -0.063 0.000 0.982 135 T CA -0.273 61.811 62.100 -0.027 0.000 0.978 135 T CB 0.935 69.803 68.868 -0.001 0.000 0.930 135 T HN 0.363 nan 8.240 nan 0.000 0.447 136 L N 1.663 122.882 121.223 -0.008 0.000 2.334 136 L HA 0.631 4.971 4.340 -0.001 0.000 0.272 136 L C 1.521 178.479 176.870 0.147 0.000 1.020 136 L CA -1.066 53.783 54.840 0.015 0.000 0.812 136 L CB 1.171 43.229 42.059 -0.002 0.000 1.264 136 L HN 0.746 nan 8.230 nan 0.000 0.439 137 A N 0.368 123.256 122.820 0.113 0.000 1.929 137 A HA -0.003 4.316 4.320 -0.001 0.000 0.216 137 A C 0.456 178.189 177.584 0.249 0.000 1.176 137 A CA 0.981 53.092 52.037 0.123 0.000 0.628 137 A CB -0.197 18.848 19.000 0.075 0.000 0.816 137 A HN 0.748 nan 8.150 nan 0.000 0.444 138 D N -1.134 119.405 120.400 0.232 0.000 2.340 138 D HA 0.483 5.123 4.640 -0.001 0.000 0.243 138 D C -2.861 173.440 176.300 0.002 0.000 0.988 138 D CA -1.872 52.251 54.000 0.205 0.000 0.959 138 D CB 0.401 41.272 40.800 0.119 0.000 1.226 138 D HN -0.101 nan 8.370 nan 0.000 0.509 139 P HA -0.015 nan 4.420 nan 0.000 0.267 139 P C -0.028 177.057 177.300 -0.358 0.000 1.200 139 P CA -0.312 62.431 63.100 -0.594 0.000 0.772 139 P CB 0.487 31.912 31.700 -0.458 0.000 0.855 140 V N -0.044 119.620 119.914 -0.417 0.000 3.185 140 V HA 0.324 4.444 4.120 -0.001 0.000 0.305 140 V C 0.099 175.758 176.094 -0.726 0.000 1.090 140 V CA -0.113 61.837 62.300 -0.584 0.000 1.107 140 V CB 0.277 31.882 31.823 -0.363 0.000 1.061 140 V HN 0.431 nan 8.190 nan 0.000 0.480 141 E N 0.497 119.928 120.200 -1.282 0.000 2.277 141 E HA 0.320 4.670 4.350 -0.001 0.000 0.266 141 E C 0.357 176.722 176.600 -0.393 0.000 0.901 141 E CA -0.592 55.422 56.400 -0.643 0.000 0.782 141 E CB 2.199 31.665 29.700 -0.391 0.000 1.228 141 E HN 0.867 nan 8.360 nan 0.000 0.424 142 E N 1.852 121.951 120.200 -0.168 0.000 2.086 142 E HA -0.277 4.072 4.350 -0.001 0.000 0.200 142 E C 1.309 177.918 176.600 0.016 0.000 1.012 142 E CA 2.352 58.714 56.400 -0.064 0.000 0.812 142 E CB -0.073 29.604 29.700 -0.038 0.000 0.743 142 E HN 0.550 nan 8.360 nan 0.000 0.453 143 N N -0.582 118.154 118.700 0.060 0.000 2.571 143 N HA -0.157 4.583 4.740 -0.001 0.000 0.189 143 N C 1.043 176.687 175.510 0.225 0.000 1.154 143 N CA 0.667 53.789 53.050 0.120 0.000 0.907 143 N CB -0.583 37.966 38.487 0.104 0.000 0.977 143 N HN 0.193 nan 8.380 nan 0.000 0.449 144 Y N 1.351 121.667 120.300 0.026 0.000 2.165 144 Y HA -0.110 4.440 4.550 -0.001 0.000 0.286 144 Y C 2.552 178.466 175.900 0.023 0.000 1.155 144 Y CA 0.586 58.709 58.100 0.038 0.000 1.164 144 Y CB -0.757 37.761 38.460 0.096 0.000 0.978 144 Y HN 0.113 nan 8.280 nan 0.000 0.513 145 S N -0.176 115.645 115.700 0.202 0.000 2.359 145 S HA -0.231 4.238 4.470 -0.001 0.000 0.224 145 S C 2.366 177.005 174.600 0.065 0.000 1.035 145 S CA 1.192 59.461 58.200 0.115 0.000 1.018 145 S CB -0.738 62.516 63.200 0.091 0.000 0.876 145 S HN 0.505 nan 8.310 nan 0.000 0.448 146 A N 1.573 124.429 122.820 0.060 0.000 1.902 146 A HA 0.113 4.432 4.320 -0.001 0.000 0.217 146 A C 2.363 179.955 177.584 0.013 0.000 1.181 146 A CA 1.726 53.783 52.037 0.032 0.000 0.623 146 A CB -1.118 17.901 19.000 0.033 0.000 0.818 146 A HN 0.515 nan 8.150 nan 0.000 0.443 147 A N -0.903 121.926 122.820 0.014 0.000 1.883 147 A HA -0.203 4.117 4.320 -0.001 0.000 0.217 147 A C 2.311 179.856 177.584 -0.064 0.000 1.186 147 A CA 1.785 53.804 52.037 -0.031 0.000 0.624 147 A CB -1.305 17.660 19.000 -0.057 0.000 0.822 147 A HN 0.608 nan 8.150 nan 0.000 0.444 148 C N -1.151 118.108 119.300 -0.068 0.000 2.435 148 C HA 0.148 4.607 4.460 -0.001 0.000 0.279 148 C C 3.281 178.243 174.990 -0.046 0.000 1.321 148 C CA 0.624 59.591 59.018 -0.085 0.000 1.752 148 C CB -1.278 26.417 27.740 -0.075 0.000 1.959 148 C HN 0.698 nan 8.230 nan 0.000 0.500 149 A N 0.391 123.199 122.820 -0.020 0.000 1.929 149 A HA -0.128 4.191 4.320 -0.001 0.000 0.216 149 A C 1.915 179.487 177.584 -0.021 0.000 1.176 149 A CA 1.320 53.349 52.037 -0.013 0.000 0.628 149 A CB -0.390 18.610 19.000 0.001 0.000 0.816 149 A HN 0.700 nan 8.150 nan 0.000 0.444 150 E N -1.410 118.776 120.200 -0.022 0.000 2.447 150 E HA 0.368 4.718 4.350 -0.001 0.000 0.195 150 E C 0.485 177.066 176.600 -0.031 0.000 1.028 150 E CA 0.252 56.638 56.400 -0.023 0.000 0.876 150 E CB 0.235 29.925 29.700 -0.016 0.000 0.885 150 E HN 0.674 nan 8.360 nan 0.000 0.500 151 G N 1.300 110.075 108.800 -0.042 0.000 2.911 151 G HA2 -0.142 3.817 3.960 -0.001 0.000 0.686 151 G HA3 -0.142 3.817 3.960 -0.001 0.000 0.686 151 G C -0.835 174.032 174.900 -0.055 0.000 1.136 151 G CA -0.925 44.147 45.100 -0.048 0.000 0.764 151 G HN 0.066 nan 8.290 nan 0.000 0.626 152 I N 1.836 122.364 120.570 -0.069 0.000 2.465 152 I HA 0.438 4.607 4.170 -0.001 0.000 0.291 152 I C 0.006 176.090 176.117 -0.056 0.000 1.014 152 I CA -1.081 60.174 61.300 -0.075 0.000 1.093 152 I CB 1.882 39.812 38.000 -0.118 0.000 1.267 152 I HN 0.502 nan 8.210 nan 0.000 0.431 153 L N 7.844 129.041 121.223 -0.043 0.000 2.268 153 L HA 0.431 4.771 4.340 -0.001 0.000 0.289 153 L C -0.581 176.272 176.870 -0.029 0.000 1.064 153 L CA 0.126 54.948 54.840 -0.030 0.000 0.824 153 L CB 0.181 42.227 42.059 -0.022 0.000 1.202 153 L HN 0.417 nan 8.230 nan 0.000 0.433 154 L N 4.540 125.747 121.223 -0.026 0.000 2.375 154 L HA 0.454 4.793 4.340 -0.001 0.000 0.271 154 L C 0.746 177.612 176.870 -0.007 0.000 1.107 154 L CA -0.656 54.172 54.840 -0.018 0.000 0.806 154 L CB 0.626 42.677 42.059 -0.014 0.000 1.146 154 L HN 0.597 nan 8.230 nan 0.000 0.447 155 R N 1.340 121.840 120.500 -0.001 0.000 2.522 155 R HA 0.199 4.538 4.340 -0.001 0.000 0.284 155 R C 0.882 177.185 176.300 0.005 0.000 1.032 155 R CA 1.095 57.196 56.100 0.003 0.000 1.049 155 R CB 0.230 30.535 30.300 0.008 0.000 0.956 155 R HN 0.914 nan 8.270 nan 0.000 0.422 156 G N 2.597 111.396 108.800 -0.002 0.000 2.194 156 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.236 156 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.236 156 G C -0.361 174.535 174.900 -0.007 0.000 0.987 156 G CA 0.059 45.155 45.100 -0.007 0.000 0.635 156 G HN 0.591 nan 8.290 nan 0.000 0.520 157 E N -0.161 120.037 120.200 -0.004 0.000 2.221 157 E HA 0.523 4.872 4.350 -0.001 0.000 0.268 157 E C 0.662 177.258 176.600 -0.006 0.000 0.933 157 E CA -0.758 55.640 56.400 -0.003 0.000 0.809 157 E CB 1.428 31.128 29.700 -0.001 0.000 1.190 157 E HN 0.297 nan 8.360 nan 0.000 0.406 158 K N 0.524 120.921 120.400 -0.005 0.000 2.323 158 K HA 0.038 4.357 4.320 -0.001 0.000 0.197 158 K C 0.344 176.941 176.600 -0.005 0.000 1.043 158 K CA 0.512 56.795 56.287 -0.005 0.000 0.997 158 K CB 0.564 33.061 32.500 -0.004 0.000 0.807 158 K HN 0.517 nan 8.250 nan 0.000 0.497 159 E N 1.260 121.457 120.200 -0.005 0.000 2.343 159 E HA 0.353 4.702 4.350 -0.001 0.000 0.270 159 E C -2.875 173.719 176.600 -0.010 0.000 0.895 159 E CA -2.551 53.845 56.400 -0.006 0.000 0.767 159 E CB 1.754 31.453 29.700 -0.003 0.000 1.248 159 E HN -0.249 nan 8.360 nan 0.000 0.440 160 P HA -0.010 nan 4.420 nan 0.000 0.272 160 P C 0.037 177.323 177.300 -0.023 0.000 1.240 160 P CA -0.204 62.882 63.100 -0.022 0.000 0.791 160 P CB 0.436 32.121 31.700 -0.025 0.000 0.978 161 T N -0.293 114.241 114.554 -0.034 0.000 2.932 161 T HA 0.121 4.471 4.350 -0.001 0.000 0.312 161 T C 0.590 175.272 174.700 -0.030 0.000 1.071 161 T CA -0.658 61.422 62.100 -0.033 0.000 1.128 161 T CB 0.070 68.904 68.868 -0.057 0.000 0.984 161 T HN 0.206 nan 8.240 nan 0.000 0.549 162 K N 2.235 122.623 120.400 -0.020 0.000 2.219 162 K HA 0.272 4.591 4.320 -0.001 0.000 0.258 162 K C -2.410 174.170 176.600 -0.033 0.000 1.008 162 K CA -2.196 54.076 56.287 -0.024 0.000 0.928 162 K CB -0.353 32.139 32.500 -0.013 0.000 0.983 162 K HN 0.468 nan 8.250 nan 0.000 0.484 163 P HA -0.051 nan 4.420 nan 0.000 0.260 163 P C -1.135 176.148 177.300 -0.029 0.000 1.172 163 P CA 0.607 63.685 63.100 -0.036 0.000 0.760 163 P CB 0.423 32.098 31.700 -0.041 0.000 0.773 164 A N 3.315 126.120 122.820 -0.025 0.000 2.423 164 A HA 0.665 4.985 4.320 -0.001 0.000 0.304 164 A C -0.737 176.848 177.584 0.002 0.000 1.104 164 A CA -0.727 51.303 52.037 -0.012 0.000 0.757 164 A CB 1.398 20.384 19.000 -0.024 0.000 1.313 164 A HN 0.426 nan 8.150 nan 0.000 0.423 165 K N 1.420 121.833 120.400 0.021 0.000 2.307 165 K HA 0.639 4.959 4.320 -0.001 0.000 0.263 165 K C -1.739 174.905 176.600 0.074 0.000 0.973 165 K CA -0.366 55.944 56.287 0.039 0.000 0.846 165 K CB 1.005 33.524 32.500 0.033 0.000 1.100 165 K HN 0.662 nan 8.250 nan 0.000 0.438 166 L N 3.612 124.889 121.223 0.090 0.000 2.341 166 L HA 0.444 4.783 4.340 -0.001 0.000 0.278 166 L C -1.111 175.842 176.870 0.138 0.000 1.005 166 L CA -0.305 54.620 54.840 0.141 0.000 0.818 166 L CB 1.504 43.663 42.059 0.167 0.000 1.259 166 L HN 0.771 nan 8.230 nan 0.000 0.418 167 E N 5.789 126.084 120.200 0.158 0.000 2.191 167 E HA 0.372 4.721 4.350 -0.001 0.000 0.263 167 E C -1.260 175.421 176.600 0.135 0.000 0.881 167 E CA -0.696 55.785 56.400 0.134 0.000 0.757 167 E CB 1.423 31.207 29.700 0.141 0.000 1.147 167 E HN 0.627 nan 8.360 nan 0.000 0.414 168 I N 6.335 126.966 120.570 0.102 0.000 2.416 168 I HA 0.043 4.213 4.170 -0.001 0.000 0.288 168 I C 1.008 177.159 176.117 0.057 0.000 1.051 168 I CA -0.106 61.241 61.300 0.077 0.000 1.375 168 I CB 0.874 38.898 38.000 0.039 0.000 1.407 168 I HN 0.691 nan 8.210 nan 0.000 0.516 169 L N 4.725 125.981 121.223 0.055 0.000 2.269 169 L HA 0.127 4.467 4.340 -0.001 0.000 0.200 169 L C 0.191 177.074 176.870 0.021 0.000 1.069 169 L CA 0.561 55.424 54.840 0.038 0.000 0.804 169 L CB -0.168 41.916 42.059 0.041 0.000 0.987 169 L HN 0.736 nan 8.230 nan 0.000 0.468 170 D N -3.797 116.615 120.400 0.020 0.000 2.946 170 D HA 0.054 4.693 4.640 -0.001 0.000 0.337 170 D C -0.027 176.260 176.300 -0.023 0.000 1.332 170 D CA -0.585 53.422 54.000 0.011 0.000 0.935 170 D CB 0.069 40.891 40.800 0.037 0.000 1.440 170 D HN -0.287 nan 8.370 nan 0.000 0.540 171 D N -1.381 118.995 120.400 -0.040 0.000 2.263 171 D HA -0.098 4.541 4.640 -0.001 0.000 0.208 171 D C 0.394 176.441 176.300 -0.422 0.000 0.971 171 D CA 1.413 55.278 54.000 -0.224 0.000 0.867 171 D CB 0.083 40.735 40.800 -0.247 0.000 0.929 171 D HN 0.381 nan 8.370 nan 0.000 0.492 172 Y N -0.677 119.606 120.300 -0.029 0.000 2.626 172 Y HA 0.251 4.801 4.550 -0.001 0.000 0.248 172 Y C 0.316 176.195 175.900 -0.036 0.000 1.147 172 Y CA -0.497 57.584 58.100 -0.031 0.000 1.219 172 Y CB 0.678 39.121 38.460 -0.030 0.000 1.279 172 Y HN -0.242 nan 8.280 nan 0.000 0.541 173 N N 0.891 119.642 118.700 0.086 0.000 2.225 173 N HA 0.654 5.393 4.740 -0.001 0.000 0.298 173 N C -1.369 174.178 175.510 0.061 0.000 1.076 173 N CA -0.347 52.739 53.050 0.059 0.000 0.792 173 N CB 3.357 41.880 38.487 0.059 0.000 1.498 173 N HN -0.056 nan 8.380 nan 0.000 0.474 174 V N -0.592 119.371 119.914 0.081 0.000 3.188 174 V HA 0.619 4.739 4.120 -0.001 0.000 0.305 174 V C -1.163 175.051 176.094 0.200 0.000 1.232 174 V CA -0.976 61.409 62.300 0.142 0.000 1.043 174 V CB 2.443 34.385 31.823 0.199 0.000 1.068 174 V HN 0.491 nan 8.190 nan 0.000 0.439 175 N N 1.778 120.624 118.700 0.243 0.000 2.400 175 N HA 0.732 5.471 4.740 -0.001 0.000 0.288 175 N C -1.385 174.292 175.510 0.278 0.000 1.024 175 N CA -0.195 53.047 53.050 0.320 0.000 0.894 175 N CB 1.916 40.635 38.487 0.386 0.000 1.173 175 N HN 0.856 nan 8.380 nan 0.000 0.487 176 L N 1.826 123.225 121.223 0.295 0.000 2.356 176 L HA 0.523 4.863 4.340 -0.001 0.000 0.277 176 L C -0.637 176.353 176.870 0.200 0.000 0.996 176 L CA -0.189 54.803 54.840 0.255 0.000 0.822 176 L CB 1.763 44.017 42.059 0.325 0.000 1.256 176 L HN 0.375 nan 8.230 nan 0.000 0.413 177 T N 6.852 121.472 114.554 0.110 0.000 2.772 177 T HA 0.655 5.005 4.350 -0.001 0.000 0.288 177 T C -0.270 174.462 174.700 0.054 0.000 0.994 177 T CA -0.196 61.931 62.100 0.046 0.000 0.951 177 T CB 0.473 69.330 68.868 -0.019 0.000 0.933 177 T HN 0.580 nan 8.240 nan 0.000 0.447 178 I N 0.113 120.731 120.570 0.080 0.000 2.740 178 I HA 0.698 4.867 4.170 -0.001 0.000 0.303 178 I C 0.610 176.757 176.117 0.051 0.000 1.044 178 I CA -1.026 60.310 61.300 0.060 0.000 1.064 178 I CB 2.407 40.448 38.000 0.068 0.000 1.249 178 I HN 0.526 nan 8.210 nan 0.000 0.433 179 S N 1.153 116.880 115.700 0.045 0.000 2.602 179 S HA 0.402 4.871 4.470 -0.001 0.000 0.240 179 S C 0.065 174.715 174.600 0.084 0.000 0.992 179 S CA -0.473 57.764 58.200 0.063 0.000 0.971 179 S CB -0.324 62.925 63.200 0.082 0.000 0.855 179 S HN 0.787 nan 8.310 nan 0.000 0.481 180 E N 0.001 120.240 120.200 0.065 0.000 2.299 180 E HA 0.638 4.987 4.350 -0.001 0.000 0.260 180 E C -0.437 176.195 176.600 0.052 0.000 0.944 180 E CA -1.136 55.300 56.400 0.059 0.000 0.815 180 E CB 1.836 31.564 29.700 0.047 0.000 1.252 180 E HN 0.294 nan 8.360 nan 0.000 0.418 181 G N 1.486 110.315 108.800 0.048 0.000 4.904 181 G HA2 0.164 4.124 3.960 -0.001 0.000 0.265 181 G HA3 0.164 4.124 3.960 -0.001 0.000 0.265 181 G C -0.182 174.754 174.900 0.061 0.000 1.227 181 G CA -0.361 44.771 45.100 0.054 0.000 0.926 181 G HN 0.142 nan 8.290 nan 0.000 0.581 182 R N -0.131 120.401 120.500 0.054 0.000 2.679 182 R HA 0.174 4.513 4.340 -0.001 0.000 0.269 182 R C -0.360 176.001 176.300 0.102 0.000 1.076 182 R CA -0.711 55.434 56.100 0.075 0.000 1.160 182 R CB 1.031 31.365 30.300 0.056 0.000 1.054 182 R HN 0.332 nan 8.270 nan 0.000 0.507 183 Y N 2.171 122.463 120.300 -0.013 0.000 2.802 183 Y HA -0.206 4.344 4.550 -0.001 0.000 0.333 183 Y C 0.440 176.354 175.900 0.023 0.000 1.244 183 Y CA 1.047 59.117 58.100 -0.050 0.000 1.558 183 Y CB -0.444 37.931 38.460 -0.141 0.000 1.233 183 Y HN 0.688 nan 8.280 nan 0.000 0.547 184 H N 3.569 122.363 119.070 -0.460 0.000 2.594 184 H HA -0.350 4.206 4.556 -0.001 0.000 0.316 184 H C 1.726 176.960 175.328 -0.157 0.000 1.107 184 H CA 0.696 56.533 56.048 -0.351 0.000 1.133 184 H CB -0.366 29.146 29.762 -0.417 0.000 1.459 184 H HN 0.867 nan 8.280 nan 0.000 0.411 185 Q N 0.438 120.234 119.800 -0.008 0.000 2.030 185 Q HA -0.147 4.192 4.340 -0.001 0.000 0.204 185 Q C 2.178 178.135 176.000 -0.071 0.000 0.986 185 Q CA 2.173 57.959 55.803 -0.028 0.000 0.843 185 Q CB 0.133 28.854 28.738 -0.029 0.000 0.904 185 Q HN 0.496 nan 8.270 nan 0.000 0.420 186 V N 1.099 120.941 119.914 -0.121 0.000 2.295 186 V HA -0.288 3.831 4.120 -0.001 0.000 0.246 186 V C 2.187 178.306 176.094 0.041 0.000 1.049 186 V CA 2.182 64.426 62.300 -0.092 0.000 1.024 186 V CB -0.502 31.183 31.823 -0.229 0.000 0.648 186 V HN 0.349 nan 8.190 nan 0.000 0.447 187 K N -0.238 120.159 120.400 -0.004 0.000 2.057 187 K HA -0.155 4.164 4.320 -0.001 0.000 0.207 187 K C 2.377 179.010 176.600 0.056 0.000 1.049 187 K CA 1.437 57.747 56.287 0.038 0.000 0.931 187 K CB -0.237 32.231 32.500 -0.054 0.000 0.714 187 K HN 0.395 nan 8.250 nan 0.000 0.440 188 R N 0.263 120.777 120.500 0.023 0.000 2.115 188 R HA 0.018 4.358 4.340 -0.001 0.000 0.226 188 R C 2.321 178.592 176.300 -0.048 0.000 1.100 188 R CA 1.200 57.309 56.100 0.015 0.000 0.980 188 R CB -0.135 30.184 30.300 0.033 0.000 0.875 188 R HN 0.176 nan 8.270 nan 0.000 0.445 189 M N -0.538 118.987 119.600 -0.126 0.000 2.086 189 M HA -0.138 4.341 4.480 -0.001 0.000 0.261 189 M C 1.541 177.611 176.300 -0.383 0.000 1.067 189 M CA 1.744 56.870 55.300 -0.290 0.000 1.116 189 M CB -0.178 32.161 32.600 -0.434 0.000 1.348 189 M HN 0.056 nan 8.290 nan 0.000 0.407 190 F N 0.065 119.944 119.950 -0.117 0.000 2.259 190 F HA -0.031 4.496 4.527 -0.000 0.000 0.298 190 F C 2.569 178.314 175.800 -0.092 0.000 1.088 190 F CA 1.114 59.029 58.000 -0.141 0.000 1.358 190 F CB -0.909 38.039 39.000 -0.086 0.000 1.040 190 F HN 0.096 nan 8.300 nan 0.000 0.505 191 A N 0.040 122.912 122.820 0.087 0.000 1.933 191 A HA -0.047 4.272 4.320 -0.001 0.000 0.218 191 A C 2.419 180.012 177.584 0.015 0.000 1.175 191 A CA 1.598 53.671 52.037 0.059 0.000 0.628 191 A CB -1.215 17.815 19.000 0.051 0.000 0.814 191 A HN 0.275 nan 8.150 nan 0.000 0.444 192 A N -0.435 122.365 122.820 -0.033 0.000 2.019 192 A HA 0.035 4.354 4.320 -0.001 0.000 0.219 192 A C 1.937 179.484 177.584 -0.061 0.000 1.164 192 A CA 1.303 53.310 52.037 -0.050 0.000 0.644 192 A CB -0.490 18.462 19.000 -0.080 0.000 0.805 192 A HN 0.471 nan 8.150 nan 0.000 0.449 193 L N -1.416 119.744 121.223 -0.105 0.000 2.599 193 L HA 0.179 4.518 4.340 -0.001 0.000 0.230 193 L C 1.636 178.523 176.870 0.027 0.000 1.141 193 L CA 0.554 55.325 54.840 -0.115 0.000 0.877 193 L CB -0.150 41.664 42.059 -0.409 0.000 1.009 193 L HN 0.582 nan 8.230 nan 0.000 0.447 194 G N -0.217 108.612 108.800 0.047 0.000 2.157 194 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.239 194 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.239 194 G C 0.132 175.105 174.900 0.122 0.000 0.982 194 G CA 0.042 45.193 45.100 0.085 0.000 0.650 194 G HN 0.340 nan 8.290 nan 0.000 0.527 195 N N 0.089 118.879 118.700 0.150 0.000 2.879 195 N HA 0.710 5.450 4.740 -0.001 0.000 0.329 195 N C -0.573 175.016 175.510 0.133 0.000 1.337 195 N CA -0.328 52.827 53.050 0.173 0.000 0.844 195 N CB 1.414 40.062 38.487 0.268 0.000 1.236 195 N HN 0.288 nan 8.380 nan 0.000 0.601 196 K N 0.613 121.076 120.400 0.104 0.000 2.553 196 K HA 0.295 4.614 4.320 -0.001 0.000 0.250 196 K C -1.578 175.033 176.600 0.018 0.000 0.953 196 K CA -0.531 55.796 56.287 0.068 0.000 0.800 196 K CB 1.454 33.986 32.500 0.054 0.000 1.243 196 K HN 0.180 nan 8.250 nan 0.000 0.435 197 V N 5.145 125.058 119.914 -0.002 0.000 2.470 197 V HA 0.031 4.150 4.120 -0.001 0.000 0.276 197 V C 1.063 177.136 176.094 -0.035 0.000 1.040 197 V CA 0.014 62.276 62.300 -0.062 0.000 1.008 197 V CB 0.973 32.764 31.823 -0.054 0.000 0.990 197 V HN 0.698 nan 8.190 nan 0.000 0.477 198 V N 1.985 121.878 119.914 -0.035 0.000 3.605 198 V HA 0.651 4.771 4.120 -0.001 0.000 0.284 198 V C 0.684 176.768 176.094 -0.018 0.000 1.386 198 V CA 0.624 62.912 62.300 -0.020 0.000 1.053 198 V CB 0.315 32.129 31.823 -0.015 0.000 0.857 198 V HN 0.823 nan 8.190 nan 0.000 0.436 199 G N 0.603 109.392 108.800 -0.018 0.000 2.753 199 G HA2 0.646 4.606 3.960 -0.001 0.000 0.297 199 G HA3 0.646 4.606 3.960 -0.001 0.000 0.297 199 G C -2.222 172.696 174.900 0.029 0.000 1.430 199 G CA -0.559 44.546 45.100 0.007 0.000 1.040 199 G HN 0.257 nan 8.290 nan 0.000 0.530 200 L N 1.697 122.964 121.223 0.075 0.000 2.516 200 L HA 0.723 5.063 4.340 -0.001 0.000 0.267 200 L C -1.478 175.536 176.870 0.241 0.000 0.957 200 L CA -0.836 54.084 54.840 0.133 0.000 0.860 200 L CB 2.125 44.217 42.059 0.055 0.000 1.265 200 L HN 0.775 nan 8.230 nan 0.000 0.403 201 H N 3.456 122.651 119.070 0.208 0.000 2.924 201 H HA 0.545 5.101 4.556 -0.001 0.000 0.333 201 H C -0.988 174.508 175.328 0.280 0.000 0.979 201 H CA -0.544 55.629 56.048 0.208 0.000 1.326 201 H CB 1.174 31.026 29.762 0.151 0.000 1.600 201 H HN 0.664 nan 8.280 nan 0.000 0.520 202 R N 4.715 125.085 120.500 -0.217 0.000 2.308 202 R HA 0.124 4.464 4.340 -0.001 0.000 0.305 202 R C 0.038 176.113 176.300 -0.375 0.000 1.053 202 R CA -0.353 55.521 56.100 -0.378 0.000 0.957 202 R CB 0.330 30.348 30.300 -0.469 0.000 1.022 202 R HN 0.882 nan 8.270 nan 0.000 0.461 203 W N 3.796 124.891 121.300 -0.341 0.000 2.534 203 W HA 0.369 5.029 4.660 -0.001 0.000 0.339 203 W C -0.833 175.611 176.519 -0.125 0.000 0.961 203 W CA -0.502 56.733 57.345 -0.183 0.000 1.545 203 W CB 0.330 29.792 29.460 0.003 0.000 1.104 203 W HN 0.359 nan 8.180 nan 0.000 0.538 204 K N 1.434 121.522 120.400 -0.521 0.000 2.543 204 K HA 0.534 4.854 4.320 -0.001 0.000 0.255 204 K C -1.898 174.459 176.600 -0.405 0.000 0.934 204 K CA -0.492 55.518 56.287 -0.463 0.000 0.810 204 K CB 2.327 34.370 32.500 -0.762 0.000 1.315 204 K HN -0.004 nan 8.250 nan 0.000 0.433 205 I N 3.874 124.295 120.570 -0.247 0.000 2.468 205 I HA 0.359 4.529 4.170 -0.001 0.000 0.285 205 I C 0.634 176.657 176.117 -0.157 0.000 1.039 205 I CA -0.274 60.902 61.300 -0.206 0.000 1.074 205 I CB 1.616 39.520 38.000 -0.159 0.000 1.228 205 I HN 1.030 nan 8.210 nan 0.000 0.436 206 G N 5.876 114.585 108.800 -0.151 0.000 2.574 206 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.286 206 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.286 206 G C 0.235 175.074 174.900 -0.102 0.000 1.212 206 G CA 0.325 45.359 45.100 -0.111 0.000 0.979 206 G HN 0.641 nan 8.290 nan 0.000 0.557 207 D N 0.379 120.741 120.400 -0.063 0.000 2.342 207 D HA 0.274 4.914 4.640 -0.001 0.000 0.221 207 D C 0.666 176.954 176.300 -0.020 0.000 1.101 207 D CA 0.319 54.294 54.000 -0.041 0.000 0.837 207 D CB 0.586 41.375 40.800 -0.018 0.000 0.938 207 D HN 0.270 nan 8.370 nan 0.000 0.508 208 V N 1.861 121.758 119.914 -0.028 0.000 2.385 208 V HA 0.153 4.273 4.120 -0.001 0.000 0.269 208 V C 0.498 176.596 176.094 0.007 0.000 1.043 208 V CA -0.566 61.739 62.300 0.008 0.000 0.906 208 V CB 1.802 33.642 31.823 0.030 0.000 0.995 208 V HN -0.196 nan 8.190 nan 0.000 0.467 209 V N 6.082 126.031 119.914 0.060 0.000 2.481 209 V HA 0.326 4.446 4.120 -0.001 0.000 0.286 209 V C 0.120 176.292 176.094 0.131 0.000 1.042 209 V CA -0.738 61.637 62.300 0.125 0.000 0.928 209 V CB 1.685 33.631 31.823 0.204 0.000 0.986 209 V HN 0.727 nan 8.190 nan 0.000 0.462 210 L N 4.114 125.434 121.223 0.161 0.000 2.513 210 L HA 0.157 4.497 4.340 -0.001 0.000 0.272 210 L C 0.504 177.453 176.870 0.132 0.000 1.187 210 L CA 0.481 55.403 54.840 0.137 0.000 0.895 210 L CB 0.126 42.276 42.059 0.151 0.000 1.147 210 L HN 0.710 nan 8.230 nan 0.000 0.483 211 D N 2.944 123.404 120.400 0.101 0.000 2.389 211 D HA -0.071 4.568 4.640 -0.001 0.000 0.263 211 D C 1.171 177.510 176.300 0.065 0.000 1.255 211 D CA 0.759 54.805 54.000 0.076 0.000 0.914 211 D CB 0.921 41.759 40.800 0.064 0.000 1.116 211 D HN 0.725 nan 8.370 nan 0.000 0.502 212 E N 1.020 121.252 120.200 0.053 0.000 2.333 212 E HA -0.192 4.157 4.350 -0.001 0.000 0.198 212 E C 1.642 178.248 176.600 0.011 0.000 1.007 212 E CA 1.098 57.517 56.400 0.031 0.000 0.845 212 E CB -0.876 28.827 29.700 0.006 0.000 0.766 212 E HN 0.533 nan 8.360 nan 0.000 0.507 213 S N 0.086 115.792 115.700 0.010 0.000 2.527 213 S HA 0.152 4.621 4.470 -0.001 0.000 0.222 213 S C 0.915 175.508 174.600 -0.012 0.000 0.985 213 S CA -0.194 58.003 58.200 -0.005 0.000 0.921 213 S CB -0.721 62.476 63.200 -0.005 0.000 0.772 213 S HN 0.474 nan 8.310 nan 0.000 0.529 214 L N 2.896 124.117 121.223 -0.003 0.000 2.361 214 L HA 0.332 4.672 4.340 -0.001 0.000 0.278 214 L C 0.482 177.334 176.870 -0.030 0.000 1.113 214 L CA -0.358 54.470 54.840 -0.020 0.000 0.849 214 L CB 0.447 42.506 42.059 -0.001 0.000 1.155 214 L HN 0.199 nan 8.230 nan 0.000 0.452 215 E N 3.049 123.216 120.200 -0.055 0.000 2.371 215 E HA 0.126 4.476 4.350 -0.001 0.000 0.257 215 E C -0.219 176.327 176.600 -0.091 0.000 1.134 215 E CA -0.352 56.013 56.400 -0.059 0.000 0.919 215 E CB 0.687 30.351 29.700 -0.060 0.000 1.025 215 E HN 0.447 nan 8.360 nan 0.000 0.438 216 E N -0.182 119.966 120.200 -0.086 0.000 2.415 216 E HA 0.179 4.528 4.350 -0.001 0.000 0.263 216 E C 0.721 177.150 176.600 -0.285 0.000 0.995 216 E CA 0.726 57.044 56.400 -0.137 0.000 0.915 216 E CB 0.269 29.926 29.700 -0.072 0.000 0.951 216 E HN 0.781 nan 8.360 nan 0.000 0.449 217 G N 3.077 111.530 108.800 -0.578 0.000 2.213 217 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.236 217 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.236 217 G C 0.056 174.546 174.900 -0.682 0.000 0.991 217 G CA -0.079 44.282 45.100 -1.231 0.000 0.629 217 G HN 0.545 nan 8.290 nan 0.000 0.517 218 E N -0.235 119.760 120.200 -0.342 0.000 2.248 218 E HA 0.634 4.983 4.350 -0.001 0.000 0.272 218 E C -0.261 176.273 176.600 -0.110 0.000 1.008 218 E CA -0.617 55.654 56.400 -0.215 0.000 0.856 218 E CB 1.155 30.755 29.700 -0.167 0.000 1.120 218 E HN 0.655 nan 8.360 nan 0.000 0.397 219 Y N -0.950 119.233 120.300 -0.194 0.000 2.644 219 Y HA 0.684 5.234 4.550 -0.001 0.000 0.338 219 Y C -1.012 174.893 175.900 0.008 0.000 1.119 219 Y CA -1.433 56.611 58.100 -0.094 0.000 1.060 219 Y CB 1.328 39.681 38.460 -0.177 0.000 1.294 219 Y HN 0.561 nan 8.280 nan 0.000 0.472 220 R N 0.746 121.429 120.500 0.306 0.000 2.739 220 R HA 0.680 5.020 4.340 -0.001 0.000 0.271 220 R C -3.416 173.203 176.300 0.532 0.000 1.010 220 R CA -2.102 54.157 56.100 0.266 0.000 0.897 220 R CB 2.346 32.713 30.300 0.112 0.000 1.236 220 R HN 0.476 nan 8.270 nan 0.000 0.466 221 P HA 0.106 nan 4.420 nan 0.000 0.274 221 P C -0.384 176.969 177.300 0.088 0.000 1.231 221 P CA -0.356 62.861 63.100 0.194 0.000 0.790 221 P CB 0.873 32.616 31.700 0.071 0.000 0.951 222 L N 1.592 122.814 121.223 -0.001 0.000 2.453 222 L HA 0.224 4.563 4.340 -0.001 0.000 0.261 222 L C 1.618 178.470 176.870 -0.030 0.000 1.179 222 L CA -0.209 54.642 54.840 0.017 0.000 0.813 222 L CB 0.238 42.301 42.059 0.006 0.000 1.110 222 L HN 0.477 nan 8.230 nan 0.000 0.466 223 T N -1.784 112.762 114.554 -0.015 0.000 2.874 223 T HA 0.088 4.438 4.350 -0.001 0.000 0.281 223 T C 0.603 175.261 174.700 -0.070 0.000 0.994 223 T CA -0.641 61.441 62.100 -0.030 0.000 1.015 223 T CB 1.512 70.375 68.868 -0.007 0.000 1.028 223 T HN 0.527 nan 8.240 nan 0.000 0.523 224 Q N 0.710 120.465 119.800 -0.075 0.000 2.135 224 Q HA -0.061 4.279 4.340 -0.001 0.000 0.204 224 Q C 2.437 178.390 176.000 -0.079 0.000 0.981 224 Q CA 1.941 57.681 55.803 -0.104 0.000 0.856 224 Q CB -0.865 27.828 28.738 -0.076 0.000 0.902 224 Q HN 0.798 nan 8.270 nan 0.000 0.425 225 S N 0.224 115.899 115.700 -0.041 0.000 2.368 225 S HA -0.161 4.309 4.470 -0.001 0.000 0.225 225 S C 1.631 176.227 174.600 -0.007 0.000 1.030 225 S CA 1.416 59.604 58.200 -0.020 0.000 0.999 225 S CB -0.216 62.980 63.200 -0.006 0.000 0.844 225 S HN 0.496 nan 8.310 nan 0.000 0.459 226 E N 0.731 120.930 120.200 -0.001 0.000 2.072 226 E HA -0.052 4.298 4.350 -0.001 0.000 0.191 226 E C 1.990 178.628 176.600 0.065 0.000 0.985 226 E CA 0.896 57.317 56.400 0.035 0.000 0.801 226 E CB -0.263 29.467 29.700 0.050 0.000 0.750 226 E HN 0.460 nan 8.360 nan 0.000 0.452 227 I N 1.385 121.938 120.570 -0.028 0.000 2.163 227 I HA -0.285 3.885 4.170 -0.001 0.000 0.243 227 I C 2.239 178.408 176.117 0.086 0.000 1.085 227 I CA 1.372 62.619 61.300 -0.088 0.000 1.347 227 I CB -0.230 37.430 38.000 -0.567 0.000 1.044 227 I HN 0.099 nan 8.210 nan 0.000 0.408 228 E N 0.694 120.892 120.200 -0.004 0.000 2.150 228 E HA -0.201 4.149 4.350 -0.001 0.000 0.193 228 E C 2.106 178.733 176.600 0.046 0.000 0.985 228 E CA 0.856 57.270 56.400 0.024 0.000 0.814 228 E CB 0.019 29.712 29.700 -0.012 0.000 0.752 228 E HN 0.418 nan 8.360 nan 0.000 0.466 229 K N 0.371 120.795 120.400 0.040 0.000 2.209 229 K HA -0.081 4.238 4.320 -0.001 0.000 0.204 229 K C 1.661 178.265 176.600 0.007 0.000 1.048 229 K CA 0.745 57.045 56.287 0.022 0.000 0.940 229 K CB 0.053 32.563 32.500 0.017 0.000 0.729 229 K HN 0.146 nan 8.250 nan 0.000 0.451 230 L N 0.862 122.106 121.223 0.035 0.000 2.611 230 L HA 0.072 4.411 4.340 -0.001 0.000 0.229 230 L C 0.441 177.218 176.870 -0.154 0.000 1.137 230 L CA -0.312 54.470 54.840 -0.097 0.000 0.901 230 L CB 0.354 42.309 42.059 -0.172 0.000 1.098 230 L HN -0.117 nan 8.230 nan 0.000 0.456 231 V N 0.000 119.919 119.914 0.008 0.000 2.409 231 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 231 V CA 0.000 62.318 62.300 0.029 0.000 1.235 231 V CB 0.000 31.887 31.823 0.106 0.000 1.184 231 V HN 0.000 nan 8.190 nan 0.000 0.556