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 3eoc_1_C DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRLXXX TEGVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFGVPVRTYT HEVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHL 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 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.319 55.300 0.032 0.000 0.988 1 M CB 0.000 32.546 32.600 -0.089 0.000 1.302 2 E N 0.515 120.709 120.200 -0.011 0.000 2.515 2 E HA 0.031 4.381 4.350 -0.000 0.000 0.201 2 E C 1.123 177.686 176.600 -0.063 0.000 1.071 2 E CA 1.527 57.907 56.400 -0.032 0.000 0.880 2 E CB -1.094 28.587 29.700 -0.033 0.000 0.828 2 E HN 0.650 nan 8.360 nan 0.000 0.540 3 N N -1.125 117.517 118.700 -0.096 0.000 2.422 3 N HA 0.141 4.881 4.740 -0.000 0.000 0.181 3 N C -0.714 174.540 175.510 -0.426 0.000 1.080 3 N CA 0.096 52.981 53.050 -0.275 0.000 0.893 3 N CB 0.114 38.359 38.487 -0.402 0.000 0.973 3 N HN 0.396 nan 8.380 nan 0.000 0.456 4 F N 0.287 120.161 119.950 -0.127 0.000 2.470 4 F HA 0.396 4.923 4.527 -0.000 0.000 0.329 4 F C 0.545 176.268 175.800 -0.129 0.000 1.072 4 F CA -0.934 56.986 58.000 -0.133 0.000 0.989 4 F CB 1.468 40.363 39.000 -0.174 0.000 1.193 4 F HN -0.275 nan 8.300 nan 0.000 0.481 5 Q N 2.817 122.671 119.800 0.090 0.000 2.363 5 Q HA 0.291 4.630 4.340 -0.000 0.000 0.265 5 Q C -1.248 174.754 176.000 0.003 0.000 1.032 5 Q CA -0.615 55.193 55.803 0.010 0.000 0.746 5 Q CB 0.996 29.722 28.738 -0.020 0.000 1.237 5 Q HN 0.434 nan 8.270 nan 0.000 0.475 6 K N 2.864 123.237 120.400 -0.044 0.000 2.412 6 K HA 0.087 4.407 4.320 -0.000 0.000 0.284 6 K C 0.112 176.704 176.600 -0.013 0.000 1.046 6 K CA -0.099 56.150 56.287 -0.064 0.000 0.999 6 K CB 1.055 33.440 32.500 -0.193 0.000 0.941 6 K HN 0.476 nan 8.250 nan 0.000 0.474 7 V N 2.462 122.384 119.914 0.014 0.000 2.521 7 V HA -0.055 4.065 4.120 -0.000 0.000 0.239 7 V C 0.377 176.501 176.094 0.051 0.000 1.053 7 V CA 0.974 63.279 62.300 0.009 0.000 1.073 7 V CB -0.138 31.663 31.823 -0.037 0.000 0.746 7 V HN 0.954 nan 8.190 nan 0.000 0.476 8 E N -0.995 119.264 120.200 0.099 0.000 2.396 8 E HA 0.372 4.722 4.350 -0.000 0.000 0.280 8 E C -1.527 175.181 176.600 0.180 0.000 1.065 8 E CA -0.928 55.550 56.400 0.130 0.000 0.831 8 E CB 1.343 31.088 29.700 0.075 0.000 1.272 8 E HN 0.084 nan 8.360 nan 0.000 0.443 9 K N 1.310 121.787 120.400 0.127 0.000 2.258 9 K HA 0.317 4.637 4.320 -0.000 0.000 0.264 9 K C 0.353 176.944 176.600 -0.014 0.000 1.007 9 K CA 0.019 56.278 56.287 -0.047 0.000 0.941 9 K CB 0.491 32.913 32.500 -0.130 0.000 0.966 9 K HN 0.568 nan 8.250 nan 0.000 0.480 10 I N -1.682 118.858 120.570 -0.049 0.000 2.913 10 I HA 0.357 4.527 4.170 -0.000 0.000 0.334 10 I C 0.012 176.107 176.117 -0.036 0.000 1.449 10 I CA -0.654 60.650 61.300 0.007 0.000 0.867 10 I CB 0.761 38.820 38.000 0.097 0.000 1.918 10 I HN 0.727 nan 8.210 nan 0.000 0.556 11 G N 1.139 109.898 108.800 -0.068 0.000 2.730 11 G HA2 0.226 4.186 3.960 -0.000 0.000 0.686 11 G HA3 0.226 4.186 3.960 -0.000 0.000 0.686 11 G C -0.740 174.102 174.900 -0.097 0.000 1.343 11 G CA -0.216 44.842 45.100 -0.069 0.000 0.826 11 G HN 0.970 nan 8.290 nan 0.000 0.582 12 E N -0.471 119.681 120.200 -0.080 0.000 2.176 12 E HA 0.860 5.210 4.350 -0.000 0.000 0.267 12 E C 0.298 176.863 176.600 -0.058 0.000 0.893 12 E CA -0.098 56.255 56.400 -0.077 0.000 0.761 12 E CB 1.862 31.519 29.700 -0.071 0.000 1.133 12 E HN 2.335 nan 8.360 nan 0.000 0.409 13 G N 1.068 109.835 108.800 -0.055 0.000 2.744 13 G HA2 0.538 4.497 3.960 -0.000 0.000 0.286 13 G HA3 0.538 4.497 3.960 -0.000 0.000 0.286 13 G C 0.661 175.536 174.900 -0.041 0.000 1.497 13 G CA 0.634 45.705 45.100 -0.050 0.000 1.070 13 G HN 1.033 nan 8.290 nan 0.000 0.539 14 T N 0.201 114.734 114.554 -0.035 0.000 13.467 14 T HA -0.502 3.848 4.350 -0.000 0.000 0.419 14 T C 2.120 176.809 174.700 -0.017 0.000 1.441 14 T CA 3.184 65.268 62.100 -0.027 0.000 2.354 14 T CB -1.699 67.152 68.868 -0.029 0.000 2.797 14 T HN 1.638 nan 8.240 nan 0.000 0.557 15 Y N 2.701 122.996 120.300 -0.008 0.000 2.181 15 Y HA 0.318 4.868 4.550 -0.000 0.000 0.288 15 Y C 2.013 177.909 175.900 -0.007 0.000 1.146 15 Y CA 1.691 59.792 58.100 0.002 0.000 1.164 15 Y CB -0.744 37.731 38.460 0.027 0.000 0.982 15 Y HN 1.841 nan 8.280 nan 0.000 0.515 16 G N -2.900 105.892 108.800 -0.014 0.000 2.368 16 G HA2 0.358 4.317 3.960 -0.000 0.000 0.302 16 G HA3 0.358 4.317 3.960 -0.000 0.000 0.302 16 G C -0.868 174.010 174.900 -0.038 0.000 1.329 16 G CA -0.487 44.599 45.100 -0.023 0.000 0.935 16 G HN 0.774 nan 8.290 nan 0.000 0.590 17 V N -0.251 119.624 119.914 -0.065 0.000 2.678 17 V HA 0.215 4.335 4.120 -0.000 0.000 0.304 17 V C 0.898 176.867 176.094 -0.207 0.000 1.086 17 V CA 0.188 62.387 62.300 -0.167 0.000 1.246 17 V CB 0.606 32.294 31.823 -0.225 0.000 0.861 17 V HN 0.792 nan 8.190 nan 0.000 0.491 18 V N 6.262 126.029 119.914 -0.246 0.000 2.435 18 V HA 0.474 4.593 4.120 -0.000 0.000 0.290 18 V C -0.579 175.372 176.094 -0.239 0.000 1.030 18 V CA -0.704 61.519 62.300 -0.129 0.000 0.881 18 V CB 1.384 33.185 31.823 -0.035 0.000 0.983 18 V HN 0.696 nan 8.190 nan 0.000 0.445 19 Y N 2.330 122.679 120.300 0.081 0.000 2.446 19 Y HA 0.471 5.021 4.550 -0.000 0.000 0.338 19 Y C 0.377 176.319 175.900 0.071 0.000 1.055 19 Y CA -0.817 57.323 58.100 0.066 0.000 1.101 19 Y CB 1.532 40.023 38.460 0.052 0.000 1.221 19 Y HN 0.473 nan 8.280 nan 0.000 0.460 20 K N 2.236 122.754 120.400 0.197 0.000 2.297 20 K HA 0.744 5.064 4.320 -0.000 0.000 0.286 20 K C -1.089 175.509 176.600 -0.004 0.000 1.053 20 K CA -0.149 56.153 56.287 0.026 0.000 0.940 20 K CB 0.381 32.810 32.500 -0.119 0.000 1.019 20 K HN 0.840 nan 8.250 nan 0.000 0.475 21 A N 4.266 127.059 122.820 -0.044 0.000 2.515 21 A HA 0.549 4.869 4.320 -0.000 0.000 0.296 21 A C -1.344 176.250 177.584 0.018 0.000 1.094 21 A CA -0.935 51.109 52.037 0.012 0.000 0.718 21 A CB 1.485 20.518 19.000 0.056 0.000 1.307 21 A HN 0.853 nan 8.150 nan 0.000 0.408 22 R N 1.300 121.833 120.500 0.055 0.000 2.562 22 R HA 0.323 4.663 4.340 -0.000 0.000 0.298 22 R C -1.028 175.290 176.300 0.030 0.000 0.961 22 R CA -0.633 55.480 56.100 0.021 0.000 0.881 22 R CB 1.013 31.292 30.300 -0.036 0.000 1.159 22 R HN 0.780 nan 8.270 nan 0.000 0.450 23 N N 3.746 122.412 118.700 -0.056 0.000 2.401 23 N HA 0.018 4.758 4.740 -0.000 0.000 0.255 23 N C 0.146 175.513 175.510 -0.238 0.000 1.110 23 N CA 0.225 53.086 53.050 -0.315 0.000 0.949 23 N CB 1.067 39.383 38.487 -0.285 0.000 1.110 23 N HN 0.635 nan 8.380 nan 0.000 0.490 24 K N 2.774 123.017 120.400 -0.262 0.000 2.211 24 K HA -0.113 4.207 4.320 -0.000 0.000 0.204 24 K C 1.311 177.824 176.600 -0.143 0.000 1.047 24 K CA 1.166 57.353 56.287 -0.166 0.000 0.935 24 K CB 0.313 32.723 32.500 -0.151 0.000 0.728 24 K HN 0.547 nan 8.250 nan 0.000 0.452 25 L N -0.379 120.739 121.223 -0.176 0.000 2.269 25 L HA -0.058 4.282 4.340 -0.000 0.000 0.200 25 L C 2.557 179.363 176.870 -0.105 0.000 1.069 25 L CA 1.091 55.853 54.840 -0.131 0.000 0.804 25 L CB -0.352 41.624 42.059 -0.139 0.000 0.987 25 L HN 0.219 nan 8.230 nan 0.000 0.468 26 T N -3.779 110.704 114.554 -0.118 0.000 3.035 26 T HA 0.161 4.511 4.350 -0.000 0.000 0.259 26 T C 1.533 176.197 174.700 -0.061 0.000 1.078 26 T CA 0.685 62.737 62.100 -0.079 0.000 1.132 26 T CB 0.401 69.227 68.868 -0.071 0.000 0.900 26 T HN 0.437 nan 8.240 nan 0.000 0.480 27 G N 1.269 110.026 108.800 -0.072 0.000 2.176 27 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.253 27 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.253 27 G C -0.159 174.720 174.900 -0.035 0.000 0.979 27 G CA 0.168 45.237 45.100 -0.051 0.000 0.641 27 G HN 0.826 nan 8.290 nan 0.000 0.530 28 E N 0.592 120.775 120.200 -0.028 0.000 2.366 28 E HA 0.386 4.735 4.350 -0.000 0.000 0.266 28 E C 0.253 176.865 176.600 0.020 0.000 1.015 28 E CA -0.394 56.011 56.400 0.008 0.000 0.906 28 E CB 0.683 30.399 29.700 0.028 0.000 0.979 28 E HN 0.122 nan 8.360 nan 0.000 0.443 29 V N 6.463 126.383 119.914 0.010 0.000 2.385 29 V HA 0.184 4.304 4.120 -0.000 0.000 0.269 29 V C 0.354 176.468 176.094 0.033 0.000 1.043 29 V CA -0.268 62.003 62.300 -0.049 0.000 0.906 29 V CB 0.656 32.384 31.823 -0.159 0.000 0.995 29 V HN 0.532 nan 8.190 nan 0.000 0.467 30 V N 2.526 122.470 119.914 0.051 0.000 3.158 30 V HA 1.025 5.145 4.120 -0.000 0.000 0.315 30 V C -0.040 176.158 176.094 0.174 0.000 1.148 30 V CA -1.083 61.312 62.300 0.157 0.000 1.042 30 V CB 2.100 34.030 31.823 0.177 0.000 1.101 30 V HN 0.887 nan 8.190 nan 0.000 0.448 31 A N 1.968 124.946 122.820 0.263 0.000 2.293 31 A HA 0.773 5.093 4.320 -0.000 0.000 0.312 31 A C -0.569 177.160 177.584 0.240 0.000 1.309 31 A CA -0.536 51.676 52.037 0.291 0.000 0.839 31 A CB 0.109 19.311 19.000 0.338 0.000 1.155 31 A HN 0.873 nan 8.150 nan 0.000 0.501 32 L N 2.158 123.486 121.223 0.175 0.000 2.305 32 L HA 0.363 4.702 4.340 -0.000 0.000 0.281 32 L C 0.567 177.608 176.870 0.285 0.000 1.085 32 L CA -0.175 54.761 54.840 0.161 0.000 0.813 32 L CB 1.266 43.377 42.059 0.087 0.000 1.157 32 L HN 0.685 nan 8.230 nan 0.000 0.436 33 K N 4.692 125.262 120.400 0.284 0.000 2.414 33 K HA 0.220 4.540 4.320 -0.000 0.000 0.251 33 K C -0.526 176.176 176.600 0.169 0.000 1.037 33 K CA -0.600 55.831 56.287 0.241 0.000 0.980 33 K CB 0.812 33.498 32.500 0.310 0.000 1.280 33 K HN 0.373 nan 8.250 nan 0.000 0.451 34 K N 4.756 125.257 120.400 0.168 0.000 2.276 34 K HA 0.264 4.584 4.320 -0.000 0.000 0.283 34 K C -0.821 175.724 176.600 -0.091 0.000 1.044 34 K CA -0.250 56.022 56.287 -0.026 0.000 0.944 34 K CB 0.583 33.184 32.500 0.168 0.000 1.012 34 K HN 0.536 nan 8.250 nan 0.000 0.472 35 I N 3.631 124.067 120.570 -0.222 0.000 2.468 35 I HA 0.250 4.420 4.170 -0.000 0.000 0.284 35 I C 0.204 176.226 176.117 -0.158 0.000 1.038 35 I CA -0.640 60.580 61.300 -0.135 0.000 1.083 35 I CB 1.754 39.702 38.000 -0.087 0.000 1.223 35 I HN 0.678 nan 8.210 nan 0.000 0.443 36 R N 6.526 126.968 120.500 -0.097 0.000 2.490 36 R HA 0.802 5.142 4.340 -0.000 0.000 0.280 36 R C -0.913 175.354 176.300 -0.054 0.000 1.077 36 R CA 0.044 56.099 56.100 -0.075 0.000 1.065 36 R CB 0.340 30.616 30.300 -0.040 0.000 1.003 36 R HN 0.654 nan 8.270 nan 0.000 0.470 42 E N 1.039 121.237 120.200 -0.004 0.000 2.624 42 E HA 0.431 4.781 4.350 -0.000 0.000 0.210 42 E C 1.272 177.871 176.600 -0.001 0.000 0.997 42 E CA 0.562 56.961 56.400 -0.002 0.000 0.999 42 E CB 0.916 30.616 29.700 -0.001 0.000 1.040 42 E HN 1.076 nan 8.360 nan 0.000 0.469 43 G N 0.673 109.471 108.800 -0.003 0.000 2.584 43 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.229 43 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.229 43 G C -0.087 174.809 174.900 -0.006 0.000 1.320 43 G CA -0.323 44.775 45.100 -0.003 0.000 0.891 43 G HN 0.067 nan 8.290 nan 0.000 0.573 44 V N 3.028 122.940 119.914 -0.005 0.000 2.521 44 V HA 0.365 4.485 4.120 -0.000 0.000 0.286 44 V C -1.200 174.893 176.094 -0.002 0.000 1.034 44 V CA -0.288 62.009 62.300 -0.006 0.000 1.045 44 V CB 0.857 32.678 31.823 -0.004 0.000 0.974 44 V HN 0.658 nan 8.190 nan 0.000 0.480 45 P HA 0.147 nan 4.420 nan 0.000 0.269 45 P C 0.871 178.175 177.300 0.007 0.000 1.209 45 P CA 0.073 63.173 63.100 0.001 0.000 0.776 45 P CB 0.597 32.297 31.700 -0.001 0.000 0.876 46 S N 1.142 116.848 115.700 0.009 0.000 2.359 46 S HA -0.179 4.291 4.470 -0.000 0.000 0.224 46 S C 1.872 176.482 174.600 0.017 0.000 1.035 46 S CA 2.120 60.327 58.200 0.013 0.000 1.018 46 S CB -1.157 62.051 63.200 0.014 0.000 0.876 46 S HN 0.776 nan 8.310 nan 0.000 0.448 47 T N 0.824 115.386 114.554 0.014 0.000 2.833 47 T HA 0.062 4.412 4.350 -0.000 0.000 0.269 47 T C 1.866 176.585 174.700 0.033 0.000 1.054 47 T CA 1.104 63.215 62.100 0.018 0.000 1.135 47 T CB -0.487 68.386 68.868 0.008 0.000 0.869 47 T HN 0.354 nan 8.240 nan 0.000 0.466 48 A N 1.474 124.312 122.820 0.030 0.000 1.872 48 A HA 0.201 4.521 4.320 -0.000 0.000 0.214 48 A C 2.401 180.005 177.584 0.034 0.000 1.187 48 A CA 1.097 53.158 52.037 0.039 0.000 0.614 48 A CB -0.848 18.167 19.000 0.024 0.000 0.826 48 A HN 0.536 nan 8.150 nan 0.000 0.442 49 I N -0.990 119.594 120.570 0.023 0.000 2.264 49 I HA -0.285 3.885 4.170 -0.000 0.000 0.248 49 I C 2.854 178.986 176.117 0.024 0.000 1.111 49 I CA 1.399 62.710 61.300 0.019 0.000 1.382 49 I CB -0.201 37.808 38.000 0.014 0.000 1.060 49 I HN 0.315 nan 8.210 nan 0.000 0.418 50 R N 0.062 120.581 120.500 0.032 0.000 2.075 50 R HA -0.161 4.179 4.340 -0.000 0.000 0.226 50 R C 2.227 178.562 176.300 0.057 0.000 1.114 50 R CA 1.221 57.345 56.100 0.041 0.000 0.972 50 R CB -0.162 30.162 30.300 0.040 0.000 0.869 50 R HN 0.353 nan 8.270 nan 0.000 0.437 51 E N 0.855 121.100 120.200 0.074 0.000 2.038 51 E HA -0.211 4.139 4.350 -0.000 0.000 0.195 51 E C 1.863 178.508 176.600 0.075 0.000 1.000 51 E CA 1.416 57.884 56.400 0.114 0.000 0.803 51 E CB -0.033 29.759 29.700 0.154 0.000 0.750 51 E HN 0.242 nan 8.360 nan 0.000 0.448 52 I N 0.223 120.823 120.570 0.049 0.000 2.142 52 I HA -0.258 3.912 4.170 -0.000 0.000 0.240 52 I C 2.734 178.844 176.117 -0.011 0.000 1.078 52 I CA 1.094 62.397 61.300 0.004 0.000 1.343 52 I CB -0.417 37.578 38.000 -0.009 0.000 1.046 52 I HN 0.135 nan 8.210 nan 0.000 0.405 53 S N 0.818 116.519 115.700 0.001 0.000 2.370 53 S HA -0.132 4.338 4.470 -0.000 0.000 0.226 53 S C 2.025 176.620 174.600 -0.008 0.000 1.033 53 S CA 1.465 59.664 58.200 -0.002 0.000 1.011 53 S CB -0.250 62.954 63.200 0.007 0.000 0.852 53 S HN 0.303 nan 8.310 nan 0.000 0.457 54 L N 0.241 121.460 121.223 -0.005 0.000 2.095 54 L HA 0.052 4.392 4.340 -0.000 0.000 0.204 54 L C 2.282 179.101 176.870 -0.084 0.000 1.080 54 L CA 0.437 55.266 54.840 -0.018 0.000 0.759 54 L CB -0.368 41.706 42.059 0.025 0.000 0.914 54 L HN 0.304 nan 8.230 nan 0.000 0.439 55 L N 0.127 121.273 121.223 -0.128 0.000 2.201 55 L HA -0.140 4.200 4.340 -0.000 0.000 0.212 55 L C 2.416 179.217 176.870 -0.115 0.000 1.105 55 L CA 1.606 56.320 54.840 -0.209 0.000 0.775 55 L CB -0.646 41.322 42.059 -0.152 0.000 0.913 55 L HN 0.118 nan 8.230 nan 0.000 0.440 56 K N -0.541 119.817 120.400 -0.069 0.000 2.103 56 K HA -0.186 4.134 4.320 -0.000 0.000 0.207 56 K C 1.765 178.354 176.600 -0.018 0.000 1.048 56 K CA 1.555 57.815 56.287 -0.045 0.000 0.930 56 K CB -0.042 32.438 32.500 -0.033 0.000 0.716 56 K HN 0.467 nan 8.250 nan 0.000 0.444 57 E N 0.273 120.469 120.200 -0.007 0.000 2.358 57 E HA -0.035 4.315 4.350 -0.000 0.000 0.195 57 E C 0.156 176.805 176.600 0.082 0.000 1.010 57 E CA 0.367 56.793 56.400 0.045 0.000 0.856 57 E CB 0.197 29.927 29.700 0.050 0.000 0.795 57 E HN 0.220 nan 8.360 nan 0.000 0.504 58 L N 2.443 123.673 121.223 0.012 0.000 2.407 58 L HA 0.253 4.593 4.340 -0.000 0.000 0.261 58 L C -0.244 176.601 176.870 -0.042 0.000 1.108 58 L CA -0.615 54.248 54.840 0.038 0.000 0.995 58 L CB 0.062 42.065 42.059 -0.093 0.000 1.349 58 L HN -0.109 nan 8.230 nan 0.000 0.423 59 N N 2.407 121.096 118.700 -0.018 0.000 2.426 59 N HA 0.312 5.052 4.740 -0.000 0.000 0.257 59 N C -1.070 174.238 175.510 -0.336 0.000 1.002 59 N CA 0.049 53.028 53.050 -0.119 0.000 0.942 59 N CB 0.531 38.986 38.487 -0.055 0.000 1.112 59 N HN 0.382 nan 8.380 nan 0.000 0.499 60 H N 3.199 122.008 119.070 -0.435 0.000 3.094 60 H HA 0.215 4.771 4.556 -0.000 0.000 0.335 60 H C -2.392 172.760 175.328 -0.293 0.000 1.254 60 H CA -0.991 54.726 56.048 -0.553 0.000 1.240 60 H CB 2.337 31.567 29.762 -0.886 0.000 1.936 60 H HN 0.355 nan 8.280 nan 0.000 0.536 61 P HA -0.011 nan 4.420 nan 0.000 0.230 61 P C -0.037 177.289 177.300 0.045 0.000 1.158 61 P CA 0.945 63.974 63.100 -0.118 0.000 0.769 61 P CB 0.341 31.924 31.700 -0.195 0.000 0.807 62 N N -0.802 118.061 118.700 0.271 0.000 2.200 62 N HA 0.243 4.983 4.740 -0.000 0.000 0.224 62 N C -0.084 175.428 175.510 0.004 0.000 1.179 62 N CA -0.144 52.959 53.050 0.087 0.000 0.877 62 N CB 0.447 38.952 38.487 0.031 0.000 1.072 62 N HN 0.107 nan 8.380 nan 0.000 0.519 63 I N 1.275 121.857 120.570 0.020 0.000 2.439 63 I HA 0.216 4.386 4.170 -0.000 0.000 0.283 63 I C -0.211 175.918 176.117 0.020 0.000 1.023 63 I CA -0.988 60.328 61.300 0.027 0.000 1.100 63 I CB 1.927 39.903 38.000 -0.040 0.000 1.238 63 I HN -0.228 nan 8.210 nan 0.000 0.445 64 V N 6.886 126.835 119.914 0.058 0.000 2.678 64 V HA -0.147 3.973 4.120 -0.000 0.000 0.304 64 V C 0.772 176.932 176.094 0.109 0.000 1.086 64 V CA 0.476 62.818 62.300 0.069 0.000 1.246 64 V CB -0.485 31.367 31.823 0.048 0.000 0.861 64 V HN 0.645 nan 8.190 nan 0.000 0.491 65 K N 4.577 125.040 120.400 0.106 0.000 2.322 65 K HA 0.301 4.621 4.320 -0.000 0.000 0.283 65 K C -0.312 176.375 176.600 0.145 0.000 1.042 65 K CA -0.663 55.672 56.287 0.079 0.000 0.958 65 K CB 0.898 33.416 32.500 0.030 0.000 0.984 65 K HN 0.472 nan 8.250 nan 0.000 0.473 66 L N 5.441 126.680 121.223 0.026 0.000 2.325 66 L HA 0.094 4.434 4.340 -0.000 0.000 0.284 66 L C 0.472 177.229 176.870 -0.189 0.000 1.089 66 L CA 0.393 55.089 54.840 -0.240 0.000 0.836 66 L CB 0.217 42.101 42.059 -0.291 0.000 1.184 66 L HN 0.711 nan 8.230 nan 0.000 0.444 67 L N 2.649 123.757 121.223 -0.193 0.000 2.102 67 L HA 0.252 4.592 4.340 -0.000 0.000 0.202 67 L C 0.126 176.942 176.870 -0.091 0.000 1.076 67 L CA 0.575 55.362 54.840 -0.088 0.000 0.761 67 L CB -0.099 41.949 42.059 -0.019 0.000 0.921 67 L HN 0.630 nan 8.230 nan 0.000 0.444 68 D N -1.895 118.420 120.400 -0.141 0.000 2.717 68 D HA 0.334 4.974 4.640 -0.000 0.000 0.223 68 D C -1.372 174.850 176.300 -0.130 0.000 1.240 68 D CA -0.216 53.729 54.000 -0.091 0.000 0.801 68 D CB 2.762 43.558 40.800 -0.007 0.000 1.556 68 D HN -0.343 nan 8.370 nan 0.000 0.462 69 V N 3.747 123.613 119.914 -0.080 0.000 2.304 69 V HA 0.449 4.569 4.120 -0.000 0.000 0.278 69 V C 0.067 176.157 176.094 -0.006 0.000 1.018 69 V CA -0.539 61.725 62.300 -0.059 0.000 0.814 69 V CB 0.937 32.724 31.823 -0.059 0.000 1.021 69 V HN 0.434 nan 8.190 nan 0.000 0.440 70 I N 4.222 124.810 120.570 0.028 0.000 2.307 70 I HA 0.513 4.683 4.170 -0.000 0.000 0.289 70 I C 0.697 176.876 176.117 0.103 0.000 1.021 70 I CA 0.007 61.348 61.300 0.068 0.000 1.224 70 I CB 0.745 38.790 38.000 0.075 0.000 1.376 70 I HN 0.823 nan 8.210 nan 0.000 0.470 71 H N 3.398 122.507 119.070 0.066 0.000 2.511 71 H HA 0.687 5.243 4.556 -0.000 0.000 0.328 71 H C 0.182 175.545 175.328 0.057 0.000 1.044 71 H CA -0.547 55.533 56.048 0.053 0.000 1.212 71 H CB 1.026 30.802 29.762 0.023 0.000 1.428 71 H HN 0.653 nan 8.280 nan 0.000 0.483 72 T N -0.922 113.672 114.554 0.066 0.000 2.893 72 T HA 0.542 4.892 4.350 -0.000 0.000 0.281 72 T C 1.650 176.368 174.700 0.030 0.000 1.027 72 T CA 0.514 62.648 62.100 0.056 0.000 0.953 72 T CB 0.165 69.082 68.868 0.082 0.000 1.434 72 T HN 0.781 nan 8.240 nan 0.000 0.597 73 E N 0.966 121.181 120.200 0.026 0.000 2.072 73 E HA -0.094 4.256 4.350 -0.000 0.000 0.190 73 E C 1.790 178.394 176.600 0.007 0.000 0.982 73 E CA 1.533 57.942 56.400 0.015 0.000 0.803 73 E CB -0.873 28.836 29.700 0.014 0.000 0.755 73 E HN 0.815 nan 8.360 nan 0.000 0.453 74 N N -0.719 117.986 118.700 0.009 0.000 2.227 74 N HA 0.101 4.841 4.740 -0.000 0.000 0.196 74 N C 0.014 175.507 175.510 -0.028 0.000 1.142 74 N CA 0.117 53.164 53.050 -0.004 0.000 0.887 74 N CB 0.750 39.239 38.487 0.004 0.000 1.022 74 N HN 0.261 nan 8.380 nan 0.000 0.500 75 K N 0.348 120.728 120.400 -0.032 0.000 2.464 75 K HA 0.461 4.781 4.320 -0.000 0.000 0.253 75 K C -1.746 174.775 176.600 -0.132 0.000 0.933 75 K CA -0.749 55.462 56.287 -0.128 0.000 0.801 75 K CB 2.937 35.336 32.500 -0.169 0.000 1.271 75 K HN -0.041 nan 8.250 nan 0.000 0.430 76 L N 2.789 123.873 121.223 -0.231 0.000 2.349 76 L HA 0.467 4.807 4.340 -0.000 0.000 0.278 76 L C -1.766 174.951 176.870 -0.255 0.000 0.996 76 L CA -0.356 54.398 54.840 -0.144 0.000 0.825 76 L CB 0.761 42.773 42.059 -0.078 0.000 1.243 76 L HN 0.520 nan 8.230 nan 0.000 0.412 77 Y N 5.093 125.373 120.300 -0.034 0.000 2.377 77 Y HA 0.587 5.136 4.550 -0.000 0.000 0.339 77 Y C -0.477 175.370 175.900 -0.089 0.000 1.011 77 Y CA -0.665 57.400 58.100 -0.058 0.000 1.093 77 Y CB 1.752 40.147 38.460 -0.109 0.000 1.201 77 Y HN 0.347 nan 8.280 nan 0.000 0.455 78 L N 4.710 125.980 121.223 0.078 0.000 2.298 78 L HA 0.498 4.838 4.340 -0.000 0.000 0.284 78 L C -0.949 175.834 176.870 -0.146 0.000 1.013 78 L CA -1.013 53.778 54.840 -0.082 0.000 0.824 78 L CB 1.163 43.217 42.059 -0.009 0.000 1.221 78 L HN 0.331 nan 8.230 nan 0.000 0.418 79 V N 3.957 123.696 119.914 -0.291 0.000 2.385 79 V HA 0.376 4.495 4.120 -0.000 0.000 0.269 79 V C -0.194 175.703 176.094 -0.328 0.000 1.043 79 V CA -0.065 62.097 62.300 -0.230 0.000 0.906 79 V CB 0.848 32.557 31.823 -0.190 0.000 0.995 79 V HN 0.378 nan 8.190 nan 0.000 0.467 80 F N 2.238 122.203 119.950 0.024 0.000 2.556 80 F HA 0.481 5.008 4.527 -0.000 0.000 0.327 80 F C 0.678 176.521 175.800 0.072 0.000 1.059 80 F CA -1.118 56.907 58.000 0.041 0.000 0.953 80 F CB 1.410 40.437 39.000 0.044 0.000 1.227 80 F HN 0.620 nan 8.300 nan 0.000 0.478 81 E N 0.885 121.251 120.200 0.276 0.000 2.415 81 E HA 0.112 4.462 4.350 -0.000 0.000 0.262 81 E C -1.255 175.481 176.600 0.227 0.000 1.038 81 E CA -0.298 56.225 56.400 0.205 0.000 0.921 81 E CB 0.717 30.497 29.700 0.133 0.000 0.950 81 E HN 0.448 nan 8.360 nan 0.000 0.438 82 F N 3.292 123.275 119.950 0.054 0.000 2.410 82 F HA 0.398 4.925 4.527 -0.000 0.000 0.349 82 F C -1.335 174.446 175.800 -0.031 0.000 1.117 82 F CA -0.782 57.222 58.000 0.007 0.000 1.104 82 F CB 0.578 39.567 39.000 -0.019 0.000 1.122 82 F HN 0.402 nan 8.300 nan 0.000 0.483 83 L N 5.424 126.174 121.223 -0.788 0.000 2.303 83 L HA 0.383 4.723 4.340 -0.000 0.000 0.266 83 L C 0.677 176.942 176.870 -1.008 0.000 1.011 83 L CA -0.503 53.961 54.840 -0.626 0.000 0.818 83 L CB 1.504 43.396 42.059 -0.279 0.000 1.326 83 L HN 0.619 nan 8.230 nan 0.000 0.435 84 H N -0.684 118.088 119.070 -0.496 0.000 2.333 84 H HA 0.045 4.601 4.556 -0.000 0.000 0.302 84 H C -0.081 175.118 175.328 -0.215 0.000 1.075 84 H CA 1.247 57.111 56.048 -0.307 0.000 1.348 84 H CB 0.202 29.905 29.762 -0.099 0.000 1.393 84 H HN 0.563 nan 8.280 nan 0.000 0.509 85 Q N -0.146 119.612 119.800 -0.071 0.000 2.738 85 Q HA 0.179 4.519 4.340 -0.000 0.000 0.301 85 Q C -1.661 174.293 176.000 -0.076 0.000 0.901 85 Q CA -1.059 54.713 55.803 -0.051 0.000 0.756 85 Q CB 1.629 30.389 28.738 0.035 0.000 1.463 85 Q HN 0.149 nan 8.270 nan 0.000 0.432 86 D N 0.742 121.117 120.400 -0.043 0.000 2.283 86 D HA 0.112 4.752 4.640 -0.000 0.000 0.248 86 D C 0.778 177.077 176.300 -0.002 0.000 1.072 86 D CA -0.643 53.327 54.000 -0.051 0.000 0.929 86 D CB 1.671 42.446 40.800 -0.041 0.000 1.182 86 D HN 0.557 nan 8.370 nan 0.000 0.433 87 L N 1.372 122.574 121.223 -0.034 0.000 2.127 87 L HA -0.207 4.133 4.340 -0.000 0.000 0.211 87 L C 2.189 179.137 176.870 0.131 0.000 1.089 87 L CA 1.966 56.833 54.840 0.044 0.000 0.757 87 L CB -0.904 41.129 42.059 -0.044 0.000 0.899 87 L HN 0.539 nan 8.230 nan 0.000 0.434 88 K N 0.176 120.617 120.400 0.070 0.000 2.044 88 K HA -0.245 4.075 4.320 -0.000 0.000 0.210 88 K C 2.225 178.879 176.600 0.090 0.000 1.049 88 K CA 1.960 58.295 56.287 0.080 0.000 0.927 88 K CB -0.391 32.145 32.500 0.060 0.000 0.713 88 K HN 0.307 nan 8.250 nan 0.000 0.443 89 K N -1.047 119.409 120.400 0.094 0.000 2.228 89 K HA -0.066 4.254 4.320 -0.000 0.000 0.202 89 K C 1.936 178.616 176.600 0.133 0.000 1.051 89 K CA 0.850 57.193 56.287 0.093 0.000 0.960 89 K CB -0.156 32.392 32.500 0.079 0.000 0.743 89 K HN 0.216 nan 8.250 nan 0.000 0.458 90 F N 1.285 121.251 119.950 0.027 0.000 2.259 90 F HA -0.089 4.438 4.527 -0.000 0.000 0.298 90 F C 1.908 177.739 175.800 0.052 0.000 1.088 90 F CA 1.206 59.233 58.000 0.045 0.000 1.358 90 F CB -0.031 39.007 39.000 0.063 0.000 1.040 90 F HN -0.075 nan 8.300 nan 0.000 0.505 91 M N -0.050 119.545 119.600 -0.009 0.000 2.132 91 M HA -0.187 4.293 4.480 -0.000 0.000 0.263 91 M C 1.711 177.949 176.300 -0.105 0.000 1.065 91 M CA 1.653 56.900 55.300 -0.089 0.000 1.122 91 M CB -0.449 32.170 32.600 0.031 0.000 1.365 91 M HN -0.031 nan 8.290 nan 0.000 0.411 92 D N 0.530 120.904 120.400 -0.042 0.000 2.117 92 D HA -0.092 4.548 4.640 -0.000 0.000 0.197 92 D C 1.898 178.161 176.300 -0.063 0.000 0.987 92 D CA 1.626 55.608 54.000 -0.031 0.000 0.829 92 D CB -0.234 40.571 40.800 0.007 0.000 0.961 92 D HN 0.342 nan 8.370 nan 0.000 0.460 93 A N -0.067 122.703 122.820 -0.084 0.000 2.168 93 A HA -0.021 4.299 4.320 -0.000 0.000 0.215 93 A C 2.198 179.679 177.584 -0.172 0.000 1.152 93 A CA 1.069 53.049 52.037 -0.095 0.000 0.716 93 A CB -0.016 18.955 19.000 -0.048 0.000 0.794 93 A HN 0.100 nan 8.150 nan 0.000 0.465 94 S N -1.148 114.397 115.700 -0.257 0.000 2.497 94 S HA 0.300 4.770 4.470 -0.000 0.000 0.218 94 S C 2.151 176.658 174.600 -0.154 0.000 1.023 94 S CA 0.432 58.473 58.200 -0.266 0.000 0.913 94 S CB 0.016 62.955 63.200 -0.436 0.000 0.800 94 S HN 0.757 nan 8.310 nan 0.000 0.505 95 A N 1.913 124.662 122.820 -0.119 0.000 1.969 95 A HA -0.235 4.085 4.320 -0.000 0.000 0.223 95 A C 2.032 179.575 177.584 -0.069 0.000 1.218 95 A CA 1.992 53.981 52.037 -0.080 0.000 0.667 95 A CB -0.797 18.169 19.000 -0.056 0.000 0.826 95 A HN 0.465 nan 8.150 nan 0.000 0.472 96 L N -1.694 119.490 121.223 -0.065 0.000 2.007 96 L HA -0.020 4.319 4.340 -0.000 0.000 0.205 96 L C 2.615 179.452 176.870 -0.055 0.000 1.073 96 L CA 2.870 57.679 54.840 -0.052 0.000 0.744 96 L CB -0.942 41.092 42.059 -0.042 0.000 0.898 96 L HN 0.354 nan 8.230 nan 0.000 0.435 97 T N -0.918 113.597 114.554 -0.064 0.000 2.851 97 T HA 0.295 4.645 4.350 -0.000 0.000 0.262 97 T C 0.777 175.438 174.700 -0.065 0.000 1.043 97 T CA 0.941 63.005 62.100 -0.059 0.000 1.140 97 T CB -0.625 68.209 68.868 -0.057 0.000 0.872 97 T HN 0.867 nan 8.240 nan 0.000 0.446 98 G N 0.350 109.097 108.800 -0.089 0.000 2.692 98 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.686 98 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.686 98 G C -0.726 174.121 174.900 -0.088 0.000 1.243 98 G CA -0.534 44.515 45.100 -0.084 0.000 0.782 98 G HN 0.547 nan 8.290 nan 0.000 0.625 99 I N 2.384 122.914 120.570 -0.067 0.000 2.395 99 I HA 0.318 4.487 4.170 -0.000 0.000 0.289 99 I C -1.551 174.579 176.117 0.021 0.000 1.023 99 I CA -1.905 59.390 61.300 -0.008 0.000 1.350 99 I CB 1.353 39.401 38.000 0.080 0.000 1.409 99 I HN 0.284 nan 8.210 nan 0.000 0.507 100 P HA 0.075 nan 4.420 nan 0.000 0.268 100 P C 0.641 177.960 177.300 0.031 0.000 1.208 100 P CA -0.162 62.948 63.100 0.016 0.000 0.777 100 P CB 0.635 32.339 31.700 0.005 0.000 0.875 101 L N 3.219 124.463 121.223 0.036 0.000 2.056 101 L HA -0.080 4.260 4.340 -0.000 0.000 0.207 101 L C -0.651 176.257 176.870 0.063 0.000 1.078 101 L CA 1.593 56.477 54.840 0.075 0.000 0.749 101 L CB -1.877 40.224 42.059 0.070 0.000 0.901 101 L HN 0.416 nan 8.230 nan 0.000 0.433 102 P HA -0.196 nan 4.420 nan 0.000 0.216 102 P C 1.802 179.078 177.300 -0.040 0.000 1.150 102 P CA 1.175 64.258 63.100 -0.028 0.000 0.837 102 P CB 0.097 31.770 31.700 -0.045 0.000 0.786 103 L N -1.166 120.015 121.223 -0.071 0.000 2.109 103 L HA -0.054 4.286 4.340 -0.000 0.000 0.207 103 L C 2.189 178.934 176.870 -0.208 0.000 1.086 103 L CA 1.495 56.204 54.840 -0.218 0.000 0.760 103 L CB -0.887 41.028 42.059 -0.240 0.000 0.910 103 L HN -0.145 nan 8.230 nan 0.000 0.437 104 I N -0.631 119.957 120.570 0.029 0.000 2.179 104 I HA -0.321 3.849 4.170 -0.000 0.000 0.242 104 I C 2.525 178.840 176.117 0.330 0.000 1.088 104 I CA 1.388 62.823 61.300 0.225 0.000 1.357 104 I CB -0.355 37.818 38.000 0.289 0.000 1.051 104 I HN 0.257 nan 8.210 nan 0.000 0.409 105 K N 0.433 121.016 120.400 0.304 0.000 2.074 105 K HA -0.243 4.076 4.320 -0.000 0.000 0.209 105 K C 2.365 179.172 176.600 0.344 0.000 1.048 105 K CA 1.958 58.463 56.287 0.363 0.000 0.926 105 K CB -0.130 32.403 32.500 0.055 0.000 0.713 105 K HN 0.136 nan 8.250 nan 0.000 0.444 106 S N -0.631 115.162 115.700 0.155 0.000 2.356 106 S HA -0.142 4.328 4.470 -0.000 0.000 0.223 106 S C 1.888 176.661 174.600 0.288 0.000 1.032 106 S CA 0.987 59.270 58.200 0.139 0.000 1.005 106 S CB -0.352 62.840 63.200 -0.014 0.000 0.867 106 S HN 0.362 nan 8.310 nan 0.000 0.449 107 Y N 1.238 121.628 120.300 0.150 0.000 2.145 107 Y HA -0.033 4.517 4.550 -0.000 0.000 0.286 107 Y C 2.330 178.291 175.900 0.101 0.000 1.145 107 Y CA 0.709 58.870 58.100 0.103 0.000 1.148 107 Y CB -1.320 37.198 38.460 0.097 0.000 0.981 107 Y HN 0.289 nan 8.280 nan 0.000 0.507 108 L N -0.743 120.680 121.223 0.333 0.000 2.046 108 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 108 L C 2.275 179.227 176.870 0.136 0.000 1.077 108 L CA 1.456 56.419 54.840 0.206 0.000 0.747 108 L CB -1.163 40.982 42.059 0.143 0.000 0.896 108 L HN 0.131 nan 8.230 nan 0.000 0.432 109 F N 0.367 120.289 119.950 -0.046 0.000 2.065 109 F HA -0.310 4.216 4.527 -0.000 0.000 0.298 109 F C 2.492 178.145 175.800 -0.245 0.000 1.112 109 F CA 2.281 59.987 58.000 -0.491 0.000 1.212 109 F CB -0.485 38.201 39.000 -0.523 0.000 0.975 109 F HN 0.248 nan 8.300 nan 0.000 0.476 110 Q N 0.109 119.876 119.800 -0.054 0.000 2.050 110 Q HA -0.203 4.137 4.340 -0.000 0.000 0.202 110 Q C 2.423 178.334 176.000 -0.149 0.000 0.980 110 Q CA 1.971 57.711 55.803 -0.105 0.000 0.840 110 Q CB -0.489 28.280 28.738 0.052 0.000 0.898 110 Q HN 0.475 nan 8.270 nan 0.000 0.424 111 L N 0.447 121.613 121.223 -0.094 0.000 2.013 111 L HA -0.248 4.092 4.340 -0.000 0.000 0.212 111 L C 2.379 179.162 176.870 -0.146 0.000 1.073 111 L CA 1.118 55.889 54.840 -0.115 0.000 0.753 111 L CB -0.457 41.556 42.059 -0.077 0.000 0.890 111 L HN 0.267 nan 8.230 nan 0.000 0.432 112 L N -1.009 120.117 121.223 -0.161 0.000 2.141 112 L HA -0.223 4.116 4.340 -0.000 0.000 0.209 112 L C 2.699 179.450 176.870 -0.200 0.000 1.094 112 L CA 1.106 55.854 54.840 -0.153 0.000 0.763 112 L CB -0.351 41.621 42.059 -0.144 0.000 0.908 112 L HN 0.341 nan 8.230 nan 0.000 0.437 113 Q N -0.536 119.078 119.800 -0.309 0.000 2.016 113 Q HA -0.147 4.193 4.340 -0.000 0.000 0.200 113 Q C 2.323 178.136 176.000 -0.312 0.000 0.978 113 Q CA 1.509 57.153 55.803 -0.265 0.000 0.833 113 Q CB -0.452 28.123 28.738 -0.271 0.000 0.895 113 Q HN 0.591 nan 8.270 nan 0.000 0.427 114 G N 1.053 109.637 108.800 -0.360 0.000 2.440 114 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.218 114 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.218 114 G C 1.372 176.134 174.900 -0.232 0.000 1.154 114 G CA 0.760 45.598 45.100 -0.438 0.000 0.767 114 G HN 0.217 nan 8.290 nan 0.000 0.552 115 L N 1.212 122.335 121.223 -0.167 0.000 2.056 115 L HA 0.194 4.534 4.340 -0.000 0.000 0.207 115 L C 3.147 179.949 176.870 -0.113 0.000 1.078 115 L CA 2.028 56.774 54.840 -0.156 0.000 0.749 115 L CB -0.659 41.329 42.059 -0.119 0.000 0.901 115 L HN 0.242 nan 8.230 nan 0.000 0.433 116 A N -1.147 121.662 122.820 -0.018 0.000 1.940 116 A HA -0.292 4.028 4.320 -0.000 0.000 0.219 116 A C 2.271 179.918 177.584 0.105 0.000 1.176 116 A CA 2.000 54.088 52.037 0.085 0.000 0.631 116 A CB -1.155 17.878 19.000 0.055 0.000 0.814 116 A HN 0.513 nan 8.150 nan 0.000 0.446 117 F N -0.015 119.859 119.950 -0.126 0.000 2.113 117 F HA -0.214 4.313 4.527 -0.000 0.000 0.297 117 F C 2.588 178.344 175.800 -0.074 0.000 1.103 117 F CA 1.594 59.516 58.000 -0.130 0.000 1.248 117 F CB -0.530 38.258 39.000 -0.354 0.000 0.999 117 F HN 0.310 nan 8.300 nan 0.000 0.475 118 C N -0.020 119.319 119.300 0.064 0.000 2.398 118 C HA -0.239 4.221 4.460 -0.000 0.000 0.276 118 C C 2.832 177.879 174.990 0.095 0.000 1.222 118 C CA 1.365 60.415 59.018 0.053 0.000 1.746 118 C CB -1.430 26.320 27.740 0.017 0.000 2.039 118 C HN 0.499 nan 8.230 nan 0.000 0.470 119 H N 0.745 119.936 119.070 0.202 0.000 2.357 119 H HA -0.076 4.480 4.556 -0.000 0.000 0.301 119 H C 2.537 177.985 175.328 0.200 0.000 1.082 119 H CA 1.965 58.188 56.048 0.291 0.000 1.342 119 H CB -0.865 29.030 29.762 0.221 0.000 1.389 119 H HN 0.613 nan 8.280 nan 0.000 0.511 120 S N 0.423 116.255 115.700 0.221 0.000 2.507 120 S HA -0.128 4.341 4.470 -0.000 0.000 0.235 120 S C 0.835 175.397 174.600 -0.064 0.000 0.988 120 S CA 0.858 59.107 58.200 0.082 0.000 0.944 120 S CB -0.305 62.925 63.200 0.050 0.000 0.762 120 S HN 0.424 nan 8.310 nan 0.000 0.526 121 H N 1.538 120.486 119.070 -0.203 0.000 2.467 121 H HA 0.399 4.955 4.556 -0.000 0.000 0.275 121 H C 0.274 175.445 175.328 -0.262 0.000 1.131 121 H CA -0.222 55.679 56.048 -0.245 0.000 0.989 121 H CB 0.067 29.652 29.762 -0.295 0.000 1.696 121 H HN 0.494 nan 8.280 nan 0.000 0.574 122 R N -1.254 119.043 120.500 -0.339 0.000 3.301 122 R HA -0.149 4.191 4.340 -0.000 0.000 0.249 122 R C -1.543 174.311 176.300 -0.744 0.000 0.964 122 R CA 0.494 55.965 56.100 -1.048 0.000 0.653 122 R CB -3.166 26.601 30.300 -0.889 0.000 1.043 122 R HN 0.104 nan 8.270 nan 0.000 0.454 123 V N 1.237 121.080 119.914 -0.118 0.000 2.483 123 V HA 0.441 4.561 4.120 -0.000 0.000 0.297 123 V C 0.365 176.745 176.094 0.477 0.000 1.027 123 V CA -0.865 61.550 62.300 0.191 0.000 0.855 123 V CB 1.851 33.779 31.823 0.176 0.000 0.995 123 V HN 0.335 nan 8.190 nan 0.000 0.424 124 L N 4.004 125.519 121.223 0.486 0.000 2.312 124 L HA 0.460 4.800 4.340 -0.000 0.000 0.281 124 L C 1.355 178.308 176.870 0.137 0.000 1.070 124 L CA -0.423 54.608 54.840 0.319 0.000 0.805 124 L CB 1.155 43.340 42.059 0.210 0.000 1.174 124 L HN 0.749 nan 8.230 nan 0.000 0.434 125 H N 4.178 123.228 119.070 -0.033 0.000 2.329 125 H HA 0.063 4.619 4.556 -0.000 0.000 0.306 125 H C 0.868 176.083 175.328 -0.188 0.000 1.062 125 H CA 1.383 57.302 56.048 -0.216 0.000 1.364 125 H CB 0.578 30.127 29.762 -0.356 0.000 1.409 125 H HN 0.622 nan 8.280 nan 0.000 0.519 126 R N -0.619 119.915 120.500 0.058 0.000 3.884 126 R HA -0.185 4.154 4.340 -0.000 0.000 0.464 126 R C -0.495 175.834 176.300 0.049 0.000 0.963 126 R CA 1.297 57.378 56.100 -0.031 0.000 1.408 126 R CB -1.595 28.561 30.300 -0.240 0.000 2.054 126 R HN 0.333 nan 8.270 nan 0.000 0.522 127 D N 0.381 120.906 120.400 0.208 0.000 2.992 127 D HA 0.255 4.895 4.640 -0.000 0.000 0.372 127 D C -0.716 175.648 176.300 0.106 0.000 1.374 127 D CA -0.178 53.906 54.000 0.141 0.000 0.769 127 D CB 0.377 41.194 40.800 0.029 0.000 1.215 127 D HN 0.085 nan 8.370 nan 0.000 0.473 128 L N 2.132 123.331 121.223 -0.040 0.000 2.407 128 L HA 0.297 4.637 4.340 -0.000 0.000 0.282 128 L C 0.204 176.889 176.870 -0.309 0.000 1.110 128 L CA 0.217 54.891 54.840 -0.277 0.000 0.863 128 L CB -0.002 41.876 42.059 -0.301 0.000 1.207 128 L HN 0.039 nan 8.230 nan 0.000 0.454 129 K N 2.386 122.599 120.400 -0.313 0.000 2.527 129 K HA 0.499 4.818 4.320 -0.000 0.000 0.260 129 K C -2.584 173.862 176.600 -0.257 0.000 0.937 129 K CA -1.872 54.157 56.287 -0.431 0.000 0.826 129 K CB 1.559 33.952 32.500 -0.178 0.000 1.359 129 K HN -0.165 nan 8.250 nan 0.000 0.434 130 P HA -0.295 nan 4.420 nan 0.000 0.218 130 P C 0.657 177.918 177.300 -0.066 0.000 1.147 130 P CA 1.412 64.454 63.100 -0.096 0.000 0.827 130 P CB 0.101 31.803 31.700 0.003 0.000 0.778 131 Q N -2.092 117.679 119.800 -0.048 0.000 2.451 131 Q HA 0.018 4.358 4.340 -0.000 0.000 0.206 131 Q C 0.776 176.734 176.000 -0.071 0.000 0.947 131 Q CA 0.978 56.756 55.803 -0.042 0.000 0.937 131 Q CB -0.709 28.017 28.738 -0.020 0.000 1.025 131 Q HN 0.314 nan 8.270 nan 0.000 0.511 132 N N 0.458 119.100 118.700 -0.097 0.000 2.236 132 N HA 0.236 4.976 4.740 -0.000 0.000 0.196 132 N C -0.383 175.042 175.510 -0.143 0.000 1.114 132 N CA 0.105 53.092 53.050 -0.104 0.000 0.859 132 N CB 0.815 39.253 38.487 -0.082 0.000 0.982 132 N HN 0.218 nan 8.380 nan 0.000 0.493 133 L N 1.526 122.655 121.223 -0.158 0.000 2.287 133 L HA 0.479 4.819 4.340 -0.000 0.000 0.287 133 L C -0.372 176.391 176.870 -0.179 0.000 1.022 133 L CA -0.455 54.275 54.840 -0.183 0.000 0.814 133 L CB 1.535 43.470 42.059 -0.207 0.000 1.217 133 L HN -0.253 nan 8.230 nan 0.000 0.420 134 L N 5.124 126.239 121.223 -0.180 0.000 2.317 134 L HA 0.638 4.978 4.340 -0.000 0.000 0.281 134 L C -0.167 176.569 176.870 -0.222 0.000 1.024 134 L CA -0.704 54.026 54.840 -0.183 0.000 0.810 134 L CB 1.990 43.950 42.059 -0.164 0.000 1.240 134 L HN 0.563 nan 8.230 nan 0.000 0.427 135 I N -0.089 120.345 120.570 -0.227 0.000 2.693 135 I HA 0.637 4.807 4.170 -0.000 0.000 0.303 135 I C -0.762 175.276 176.117 -0.131 0.000 1.025 135 I CA -0.651 60.500 61.300 -0.249 0.000 1.086 135 I CB 2.018 39.784 38.000 -0.389 0.000 1.268 135 I HN 0.600 nan 8.210 nan 0.000 0.440 136 N N 1.608 120.252 118.700 -0.094 0.000 2.653 136 N HA 0.325 5.065 4.740 -0.000 0.000 0.294 136 N C 0.558 175.929 175.510 -0.231 0.000 1.305 136 N CA -0.120 52.905 53.050 -0.041 0.000 0.827 136 N CB 0.811 39.354 38.487 0.094 0.000 1.415 136 N HN 0.783 nan 8.380 nan 0.000 0.546 137 T N -2.567 111.704 114.554 -0.471 0.000 2.867 137 T HA -0.059 4.291 4.350 -0.000 0.000 0.268 137 T C 1.109 175.719 174.700 -0.149 0.000 1.057 137 T CA 1.192 63.081 62.100 -0.350 0.000 1.136 137 T CB -0.273 68.350 68.868 -0.409 0.000 0.874 137 T HN 0.488 nan 8.240 nan 0.000 0.466 138 E N 1.608 121.753 120.200 -0.091 0.000 2.204 138 E HA 0.185 4.535 4.350 -0.000 0.000 0.195 138 E C 1.690 178.279 176.600 -0.018 0.000 0.990 138 E CA 1.169 57.549 56.400 -0.034 0.000 0.821 138 E CB -0.684 29.013 29.700 -0.005 0.000 0.750 138 E HN 0.767 nan 8.360 nan 0.000 0.477 139 G N -1.628 107.166 108.800 -0.009 0.000 2.159 139 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.170 139 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.170 139 G C 0.139 175.138 174.900 0.165 0.000 1.007 139 G CA -0.127 45.001 45.100 0.047 0.000 0.672 139 G HN 0.490 nan 8.290 nan 0.000 0.507 140 A N -0.113 122.761 122.820 0.090 0.000 2.303 140 A HA 0.872 5.192 4.320 -0.000 0.000 0.317 140 A C -0.130 177.428 177.584 -0.044 0.000 1.149 140 A CA -0.410 51.668 52.037 0.069 0.000 0.822 140 A CB 1.185 20.198 19.000 0.022 0.000 1.131 140 A HN 1.223 nan 8.150 nan 0.000 0.493 141 I N 0.862 121.368 120.570 -0.107 0.000 2.530 141 I HA 0.536 4.706 4.170 -0.000 0.000 0.297 141 I C -0.716 175.307 176.117 -0.157 0.000 1.011 141 I CA -0.597 60.531 61.300 -0.287 0.000 1.107 141 I CB 1.568 39.220 38.000 -0.581 0.000 1.285 141 I HN 0.670 nan 8.210 nan 0.000 0.436 142 K N 7.354 127.662 120.400 -0.154 0.000 2.422 142 K HA 0.510 4.830 4.320 -0.000 0.000 0.251 142 K C -1.374 175.175 176.600 -0.085 0.000 0.933 142 K CA -0.796 55.439 56.287 -0.088 0.000 0.798 142 K CB 2.435 34.905 32.500 -0.051 0.000 1.238 142 K HN 0.525 nan 8.250 nan 0.000 0.428 143 L N 2.365 123.566 121.223 -0.037 0.000 2.410 143 L HA 0.360 4.700 4.340 -0.000 0.000 0.273 143 L C 0.251 177.218 176.870 0.161 0.000 1.152 143 L CA -0.035 54.795 54.840 -0.016 0.000 0.855 143 L CB 0.637 42.712 42.059 0.027 0.000 1.129 143 L HN 0.754 nan 8.230 nan 0.000 0.463 144 A N 2.066 124.934 122.820 0.079 0.000 2.486 144 A HA 0.557 4.877 4.320 -0.000 0.000 0.289 144 A C -0.545 177.116 177.584 0.129 0.000 1.176 144 A CA -0.434 51.680 52.037 0.129 0.000 0.757 144 A CB 1.270 20.239 19.000 -0.052 0.000 1.337 144 A HN 0.726 nan 8.150 nan 0.000 0.423 145 D N -1.359 119.082 120.400 0.068 0.000 3.357 145 D HA -0.146 4.494 4.640 -0.000 0.000 0.238 145 D C -0.918 175.332 176.300 -0.083 0.000 1.126 145 D CA 0.646 54.640 54.000 -0.010 0.000 0.984 145 D CB -1.072 39.692 40.800 -0.060 0.000 0.925 145 D HN 0.412 nan 8.370 nan 0.000 0.414 146 F N 0.344 120.211 119.950 -0.138 0.000 2.873 146 F HA 0.360 4.887 4.527 -0.000 0.000 0.289 146 F C 2.088 177.794 175.800 -0.156 0.000 1.206 146 F CA 0.225 58.093 58.000 -0.220 0.000 1.401 146 F CB 0.452 39.395 39.000 -0.094 0.000 0.996 146 F HN 0.315 nan 8.300 nan 0.000 0.511 147 G N -0.124 108.654 108.800 -0.037 0.000 2.403 147 G HA2 -0.123 3.836 3.960 -0.000 0.000 0.216 147 G HA3 -0.123 3.836 3.960 -0.000 0.000 0.216 147 G C 1.363 176.231 174.900 -0.054 0.000 1.154 147 G CA 0.351 45.439 45.100 -0.020 0.000 0.784 147 G HN 0.391 nan 8.290 nan 0.000 0.538 148 L N 0.914 122.059 121.223 -0.130 0.000 2.700 148 L HA 0.408 4.748 4.340 -0.000 0.000 0.234 148 L C 1.341 178.116 176.870 -0.159 0.000 1.156 148 L CA -0.585 54.178 54.840 -0.127 0.000 0.946 148 L CB 0.035 42.016 42.059 -0.131 0.000 1.216 148 L HN 0.175 nan 8.230 nan 0.000 0.493 149 A N 1.017 123.745 122.820 -0.154 0.000 2.407 149 A HA 0.532 4.852 4.320 -0.000 0.000 0.248 149 A C 0.146 177.739 177.584 0.015 0.000 1.082 149 A CA 0.056 52.044 52.037 -0.080 0.000 0.785 149 A CB 0.380 19.427 19.000 0.079 0.000 1.020 149 A HN 0.239 nan 8.150 nan 0.000 0.489 150 R N 0.209 120.746 120.500 0.061 0.000 2.673 150 R HA 0.570 4.910 4.340 -0.000 0.000 0.281 150 R C -0.807 175.587 176.300 0.158 0.000 0.991 150 R CA -0.455 55.701 56.100 0.093 0.000 0.896 150 R CB 2.181 32.526 30.300 0.075 0.000 1.201 150 R HN 0.863 nan 8.270 nan 0.000 0.457 151 A N 3.132 126.018 122.820 0.109 0.000 2.302 151 A HA 0.367 4.687 4.320 -0.000 0.000 0.295 151 A C 0.216 177.862 177.584 0.104 0.000 1.235 151 A CA -0.430 51.636 52.037 0.048 0.000 0.876 151 A CB -0.461 18.537 19.000 -0.002 0.000 1.133 151 A HN 0.652 nan 8.150 nan 0.000 0.533 152 F N 2.152 122.138 119.950 0.060 0.000 2.916 152 F HA 0.456 4.983 4.527 -0.000 0.000 0.294 152 F C 1.173 176.990 175.800 0.028 0.000 1.189 152 F CA -0.564 57.467 58.000 0.053 0.000 1.369 152 F CB -0.500 38.543 39.000 0.071 0.000 0.961 152 F HN 0.477 nan 8.300 nan 0.000 0.508 153 G N 1.065 109.836 108.800 -0.048 0.000 2.491 153 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.218 153 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.218 153 G C 0.699 175.618 174.900 0.032 0.000 1.180 153 G CA 1.263 46.337 45.100 -0.043 0.000 0.774 153 G HN 0.510 nan 8.290 nan 0.000 0.562 154 V N -2.285 117.662 119.914 0.056 0.000 2.713 154 V HA 0.657 4.777 4.120 -0.000 0.000 0.307 154 V C -2.567 173.577 176.094 0.084 0.000 1.052 154 V CA -2.980 59.351 62.300 0.051 0.000 0.967 154 V CB 1.651 33.497 31.823 0.038 0.000 1.019 154 V HN -0.023 nan 8.190 nan 0.000 0.459 155 P HA 0.199 nan 4.420 nan 0.000 0.266 155 P C -0.557 176.795 177.300 0.087 0.000 1.195 155 P CA 0.010 63.069 63.100 -0.069 0.000 0.768 155 P CB 0.533 31.930 31.700 -0.505 0.000 0.838 156 V N 4.856 124.904 119.914 0.223 0.000 2.406 156 V HA 0.205 4.325 4.120 -0.000 0.000 0.272 156 V C 1.104 177.489 176.094 0.486 0.000 1.043 156 V CA -0.487 62.013 62.300 0.332 0.000 0.915 156 V CB 0.379 32.394 31.823 0.320 0.000 0.988 156 V HN 0.473 nan 8.190 nan 0.000 0.466 157 R N 2.501 123.242 120.500 0.401 0.000 2.694 157 R HA 0.240 4.580 4.340 -0.000 0.000 0.268 157 R C 0.385 176.804 176.300 0.198 0.000 1.061 157 R CA -0.077 56.168 56.100 0.241 0.000 1.133 157 R CB 0.694 31.076 30.300 0.137 0.000 1.020 157 R HN 0.850 nan 8.270 nan 0.000 0.475 158 T N -2.050 112.472 114.554 -0.054 0.000 2.771 158 T HA 0.249 4.599 4.350 -0.000 0.000 0.291 158 T C 0.549 175.242 174.700 -0.011 0.000 0.954 158 T CA -0.701 61.289 62.100 -0.182 0.000 1.045 158 T CB 0.518 69.103 68.868 -0.472 0.000 0.917 158 T HN 0.523 nan 8.240 nan 0.000 0.484 159 Y N 1.787 122.164 120.300 0.128 0.000 2.729 159 Y HA 0.319 4.869 4.550 -0.000 0.000 0.331 159 Y C 1.974 177.888 175.900 0.024 0.000 1.208 159 Y CA -0.648 57.504 58.100 0.087 0.000 1.521 159 Y CB -0.894 37.642 38.460 0.126 0.000 1.233 159 Y HN 1.128 nan 8.280 nan 0.000 0.539 160 T N -1.315 113.240 114.554 0.001 0.000 3.098 160 T HA 0.218 4.568 4.350 -0.000 0.000 0.266 160 T C 0.497 175.193 174.700 -0.007 0.000 1.145 160 T CA 1.538 63.628 62.100 -0.018 0.000 1.092 160 T CB -1.000 67.855 68.868 -0.023 0.000 0.908 160 T HN 1.851 nan 8.240 nan 0.000 0.526 161 H N -0.642 118.433 119.070 0.009 0.000 2.645 161 H HA 0.769 5.325 4.556 -0.000 0.000 0.257 161 H C 0.151 175.497 175.328 0.029 0.000 1.269 161 H CA -0.541 55.514 56.048 0.011 0.000 1.409 161 H CB -0.550 29.216 29.762 0.008 0.000 1.434 161 H HN 0.736 nan 8.280 nan 0.000 0.505 162 E N 0.763 120.985 120.200 0.036 0.000 2.452 162 E HA 0.333 4.682 4.350 -0.000 0.000 0.261 162 E C 0.654 177.289 176.600 0.059 0.000 0.987 162 E CA 0.453 56.898 56.400 0.075 0.000 0.926 162 E CB 0.888 30.636 29.700 0.081 0.000 0.934 162 E HN 0.859 nan 8.360 nan 0.000 0.452 163 V N 2.486 122.442 119.914 0.070 0.000 3.276 163 V HA 0.098 4.218 4.120 -0.000 0.000 0.319 163 V C 0.472 176.589 176.094 0.038 0.000 1.427 163 V CA -0.186 62.137 62.300 0.037 0.000 1.102 163 V CB 0.378 32.215 31.823 0.023 0.000 1.020 163 V HN 0.637 nan 8.190 nan 0.000 0.456 164 V N 1.004 120.961 119.914 0.071 0.000 2.811 164 V HA 0.135 4.255 4.120 -0.000 0.000 0.302 164 V C 1.006 177.146 176.094 0.076 0.000 1.063 164 V CA 0.093 62.442 62.300 0.082 0.000 1.088 164 V CB 1.065 32.970 31.823 0.137 0.000 0.982 164 V HN 0.463 nan 8.190 nan 0.000 0.485 165 T N 4.906 119.515 114.554 0.091 0.000 2.928 165 T HA 0.060 4.410 4.350 -0.000 0.000 0.305 165 T C 0.984 175.749 174.700 0.108 0.000 1.035 165 T CA -0.144 62.001 62.100 0.075 0.000 1.145 165 T CB 0.624 69.578 68.868 0.143 0.000 0.963 165 T HN 0.574 nan 8.240 nan 0.000 0.545 166 L N 3.007 124.243 121.223 0.022 0.000 2.027 166 L HA 0.029 4.369 4.340 -0.000 0.000 0.206 166 L C 1.863 178.855 176.870 0.204 0.000 1.074 166 L CA 1.704 56.592 54.840 0.079 0.000 0.745 166 L CB -0.591 41.488 42.059 0.034 0.000 0.898 166 L HN 0.709 nan 8.230 nan 0.000 0.433 167 W N -0.433 120.808 121.300 -0.098 0.000 2.325 167 W HA -0.207 4.453 4.660 -0.000 0.000 0.299 167 W C 1.615 177.967 176.519 -0.278 0.000 1.215 167 W CA 0.976 58.153 57.345 -0.280 0.000 1.244 167 W CB -1.155 27.958 29.460 -0.578 0.000 1.140 167 W HN 0.247 nan 8.180 nan 0.000 0.523 168 Y N -0.635 119.910 120.300 0.409 0.000 2.756 168 Y HA 0.306 4.856 4.550 -0.000 0.000 0.300 168 Y C 0.944 177.092 175.900 0.414 0.000 1.113 168 Y CA -0.658 57.673 58.100 0.385 0.000 1.291 168 Y CB -0.625 37.993 38.460 0.264 0.000 1.175 168 Y HN -0.317 nan 8.280 nan 0.000 0.534 169 R N 1.498 122.244 120.500 0.409 0.000 2.297 169 R HA 0.671 5.011 4.340 -0.000 0.000 0.308 169 R C -0.034 176.244 176.300 -0.037 0.000 1.029 169 R CA -0.462 55.768 56.100 0.216 0.000 0.929 169 R CB 0.663 31.033 30.300 0.116 0.000 1.046 169 R HN 0.306 nan 8.270 nan 0.000 0.461 170 A N 6.069 128.702 122.820 -0.311 0.000 2.425 170 A HA 0.248 4.568 4.320 -0.000 0.000 0.249 170 A C -1.620 175.579 177.584 -0.643 0.000 1.084 170 A CA -1.372 50.063 52.037 -1.005 0.000 0.781 170 A CB 0.306 18.989 19.000 -0.528 0.000 1.019 170 A HN 0.712 nan 8.150 nan 0.000 0.490 171 P HA -0.188 nan 4.420 nan 0.000 0.218 171 P C 0.654 177.974 177.300 0.034 0.000 1.148 171 P CA 1.506 64.449 63.100 -0.262 0.000 0.822 171 P CB 0.158 31.794 31.700 -0.106 0.000 0.784 172 E N 0.460 120.681 120.200 0.034 0.000 2.070 172 E HA -0.168 4.182 4.350 -0.000 0.000 0.197 172 E C 2.171 178.804 176.600 0.054 0.000 1.004 172 E CA 1.228 57.750 56.400 0.203 0.000 0.805 172 E CB -1.094 28.685 29.700 0.131 0.000 0.744 172 E HN 0.318 nan 8.360 nan 0.000 0.451 173 I N 0.466 121.007 120.570 -0.048 0.000 2.315 173 I HA -0.219 3.951 4.170 -0.000 0.000 0.248 173 I C 2.154 178.237 176.117 -0.057 0.000 1.117 173 I CA 0.868 62.115 61.300 -0.088 0.000 1.404 173 I CB -0.252 37.709 38.000 -0.066 0.000 1.071 173 I HN 0.060 nan 8.210 nan 0.000 0.419 174 L N 0.157 121.350 121.223 -0.049 0.000 2.109 174 L HA -0.132 4.208 4.340 -0.000 0.000 0.207 174 L C 2.199 179.067 176.870 -0.004 0.000 1.086 174 L CA 1.165 55.974 54.840 -0.052 0.000 0.760 174 L CB -0.292 41.702 42.059 -0.108 0.000 0.910 174 L HN 0.246 nan 8.230 nan 0.000 0.437 175 L N -0.359 120.901 121.223 0.062 0.000 2.599 175 L HA 0.163 4.503 4.340 -0.000 0.000 0.230 175 L C 1.099 178.000 176.870 0.053 0.000 1.141 175 L CA 0.392 55.301 54.840 0.115 0.000 0.877 175 L CB -0.420 41.756 42.059 0.195 0.000 1.009 175 L HN 0.407 nan 8.230 nan 0.000 0.447 176 G N 0.677 109.480 108.800 0.006 0.000 2.291 176 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.271 176 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.271 176 G C 0.290 175.153 174.900 -0.062 0.000 1.099 176 G CA -0.081 44.995 45.100 -0.041 0.000 0.919 176 G HN 0.440 nan 8.290 nan 0.000 0.496 177 C N -1.066 118.200 119.300 -0.055 0.000 2.657 177 C HA 0.660 5.120 4.460 -0.000 0.000 0.404 177 C C 1.999 176.894 174.990 -0.159 0.000 1.291 177 C CA 0.013 58.992 59.018 -0.065 0.000 2.218 177 C CB 1.279 29.026 27.740 0.012 0.000 2.687 177 C HN 0.610 nan 8.230 nan 0.000 0.634 178 K N 0.083 120.354 120.400 -0.215 0.000 2.148 178 K HA -0.005 4.314 4.320 -0.000 0.000 0.204 178 K C -0.343 175.904 176.600 -0.588 0.000 1.050 178 K CA 1.210 57.228 56.287 -0.448 0.000 0.942 178 K CB 0.005 32.137 32.500 -0.614 0.000 0.724 178 K HN 0.794 nan 8.250 nan 0.000 0.446 179 Y N -1.179 119.076 120.300 -0.075 0.000 2.485 179 Y HA 0.264 4.814 4.550 -0.000 0.000 0.345 179 Y C -0.269 175.566 175.900 -0.108 0.000 0.998 179 Y CA -1.374 56.693 58.100 -0.055 0.000 1.059 179 Y CB 0.760 39.229 38.460 0.014 0.000 1.234 179 Y HN -0.155 nan 8.280 nan 0.000 0.461 180 Y N 0.650 121.060 120.300 0.183 0.000 2.296 180 Y HA 0.418 4.968 4.550 -0.000 0.000 0.343 180 Y C 0.769 176.679 175.900 0.017 0.000 1.292 180 Y CA 0.400 58.549 58.100 0.081 0.000 1.490 180 Y CB 1.053 39.552 38.460 0.065 0.000 1.359 180 Y HN 0.535 nan 8.280 nan 0.000 0.599 181 S N -1.467 114.324 115.700 0.153 0.000 2.565 181 S HA 0.199 4.669 4.470 -0.000 0.000 0.269 181 S C 0.648 175.171 174.600 -0.129 0.000 1.153 181 S CA -0.140 58.026 58.200 -0.057 0.000 0.835 181 S CB 0.733 63.922 63.200 -0.017 0.000 1.122 181 S HN 0.835 nan 8.310 nan 0.000 0.462 182 T N 1.362 115.713 114.554 -0.339 0.000 2.737 182 T HA -0.125 4.225 4.350 -0.000 0.000 0.269 182 T C 1.993 176.577 174.700 -0.193 0.000 1.040 182 T CA 1.970 63.816 62.100 -0.424 0.000 1.142 182 T CB -1.017 67.354 68.868 -0.829 0.000 0.861 182 T HN 1.112 nan 8.240 nan 0.000 0.456 183 A N 1.552 124.305 122.820 -0.113 0.000 2.084 183 A HA 0.027 4.347 4.320 -0.000 0.000 0.221 183 A C 2.722 180.375 177.584 0.115 0.000 1.161 183 A CA 1.991 54.031 52.037 0.003 0.000 0.653 183 A CB -1.164 17.838 19.000 0.002 0.000 0.802 183 A HN 1.071 nan 8.150 nan 0.000 0.457 184 V N -2.524 117.463 119.914 0.121 0.000 2.667 184 V HA -0.151 3.969 4.120 -0.000 0.000 0.252 184 V C 1.681 177.919 176.094 0.240 0.000 1.065 184 V CA 2.332 64.745 62.300 0.189 0.000 1.083 184 V CB -0.624 31.331 31.823 0.220 0.000 0.692 184 V HN 0.363 nan 8.190 nan 0.000 0.468 185 D N 0.596 121.126 120.400 0.216 0.000 2.103 185 D HA -0.030 4.609 4.640 -0.000 0.000 0.199 185 D C 2.242 178.662 176.300 0.200 0.000 0.978 185 D CA 1.434 55.560 54.000 0.211 0.000 0.829 185 D CB -0.094 40.874 40.800 0.280 0.000 0.981 185 D HN 0.388 nan 8.370 nan 0.000 0.464 186 I N 0.722 121.420 120.570 0.213 0.000 2.208 186 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 186 I C 2.397 178.626 176.117 0.186 0.000 1.097 186 I CA 0.878 62.278 61.300 0.166 0.000 1.363 186 I CB -0.992 37.085 38.000 0.129 0.000 1.051 186 I HN 0.316 nan 8.210 nan 0.000 0.413 187 W N 2.031 123.377 121.300 0.076 0.000 2.318 187 W HA -0.268 4.392 4.660 -0.000 0.000 0.313 187 W C 2.616 179.218 176.519 0.138 0.000 1.221 187 W CA 2.072 59.476 57.345 0.100 0.000 1.266 187 W CB -0.356 29.161 29.460 0.095 0.000 1.150 187 W HN 0.125 nan 8.180 nan 0.000 0.496 188 S N 1.360 117.271 115.700 0.351 0.000 2.353 188 S HA -0.231 4.239 4.470 -0.000 0.000 0.222 188 S C 1.993 176.625 174.600 0.054 0.000 1.035 188 S CA 1.760 60.101 58.200 0.235 0.000 1.025 188 S CB -0.960 62.333 63.200 0.154 0.000 0.902 188 S HN 0.265 nan 8.310 nan 0.000 0.440 189 L N 1.020 122.256 121.223 0.022 0.000 2.042 189 L HA -0.139 4.200 4.340 -0.000 0.000 0.210 189 L C 2.815 179.698 176.870 0.022 0.000 1.076 189 L CA 1.380 56.216 54.840 -0.008 0.000 0.749 189 L CB -1.437 40.617 42.059 -0.008 0.000 0.893 189 L HN 0.466 nan 8.230 nan 0.000 0.432 190 G N -0.522 108.270 108.800 -0.013 0.000 2.476 190 G HA2 -0.297 3.662 3.960 -0.000 0.000 0.218 190 G HA3 -0.297 3.662 3.960 -0.000 0.000 0.218 190 G C 1.598 176.452 174.900 -0.076 0.000 1.164 190 G CA 1.143 46.219 45.100 -0.040 0.000 0.768 190 G HN 0.447 nan 8.290 nan 0.000 0.560 191 C N 0.248 119.470 119.300 -0.129 0.000 2.422 191 C HA 0.089 4.548 4.460 -0.000 0.000 0.279 191 C C 2.840 177.858 174.990 0.047 0.000 1.305 191 C CA 0.433 59.406 59.018 -0.075 0.000 1.757 191 C CB -0.990 26.853 27.740 0.172 0.000 1.962 191 C HN 0.473 nan 8.230 nan 0.000 0.499 192 I N -0.116 120.496 120.570 0.069 0.000 2.353 192 I HA -0.137 4.033 4.170 -0.000 0.000 0.248 192 I C 2.401 178.581 176.117 0.105 0.000 1.119 192 I CA 1.215 62.548 61.300 0.055 0.000 1.417 192 I CB -0.523 37.446 38.000 -0.051 0.000 1.078 192 I HN 0.219 nan 8.210 nan 0.000 0.421 193 F N 2.376 122.293 119.950 -0.055 0.000 2.069 193 F HA -0.250 4.277 4.527 -0.000 0.000 0.298 193 F C 2.444 178.193 175.800 -0.085 0.000 1.113 193 F CA 1.483 59.453 58.000 -0.050 0.000 1.214 193 F CB -0.676 38.276 39.000 -0.080 0.000 0.978 193 F HN 0.018 nan 8.300 nan 0.000 0.474 194 A N -0.549 122.082 122.820 -0.314 0.000 2.015 194 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 194 A C 2.226 179.622 177.584 -0.312 0.000 1.163 194 A CA 1.526 53.287 52.037 -0.460 0.000 0.646 194 A CB -0.890 17.835 19.000 -0.458 0.000 0.806 194 A HN 0.588 nan 8.150 nan 0.000 0.448 195 E N -0.584 119.511 120.200 -0.174 0.000 2.072 195 E HA -0.111 4.239 4.350 -0.000 0.000 0.190 195 E C 2.004 178.564 176.600 -0.068 0.000 0.982 195 E CA 0.997 57.334 56.400 -0.104 0.000 0.803 195 E CB -0.170 29.537 29.700 0.011 0.000 0.755 195 E HN 0.649 nan 8.360 nan 0.000 0.453 196 M N -0.074 119.514 119.600 -0.020 0.000 2.117 196 M HA -0.157 4.323 4.480 -0.000 0.000 0.262 196 M C 2.254 178.533 176.300 -0.035 0.000 1.065 196 M CA 0.997 56.316 55.300 0.031 0.000 1.114 196 M CB 0.002 32.691 32.600 0.148 0.000 1.361 196 M HN 0.079 nan 8.290 nan 0.000 0.408 197 V N 0.185 120.023 119.914 -0.126 0.000 2.270 197 V HA -0.227 3.893 4.120 -0.000 0.000 0.245 197 V C 2.529 178.533 176.094 -0.150 0.000 1.043 197 V CA 2.384 64.585 62.300 -0.165 0.000 1.014 197 V CB -1.149 30.480 31.823 -0.323 0.000 0.645 197 V HN 0.628 nan 8.190 nan 0.000 0.447 198 T N -3.460 110.985 114.554 -0.181 0.000 3.081 198 T HA 0.071 4.420 4.350 -0.000 0.000 0.255 198 T C 1.358 175.979 174.700 -0.131 0.000 1.113 198 T CA 0.679 62.678 62.100 -0.168 0.000 1.082 198 T CB 0.082 68.821 68.868 -0.215 0.000 0.939 198 T HN 0.483 nan 8.240 nan 0.000 0.506 199 R N -0.538 119.897 120.500 -0.110 0.000 3.471 199 R HA -0.178 4.162 4.340 -0.000 0.000 0.317 199 R C 0.960 177.207 176.300 -0.088 0.000 0.656 199 R CA 1.783 57.831 56.100 -0.086 0.000 1.624 199 R CB -2.237 28.015 30.300 -0.081 0.000 1.657 199 R HN 0.693 nan 8.270 nan 0.000 0.468 200 R N 1.637 122.065 120.500 -0.120 0.000 2.543 200 R HA 0.805 5.144 4.340 -0.000 0.000 0.268 200 R C 0.256 176.444 176.300 -0.187 0.000 1.067 200 R CA 0.279 56.292 56.100 -0.145 0.000 1.142 200 R CB 0.173 30.376 30.300 -0.163 0.000 1.110 200 R HN 0.431 nan 8.270 nan 0.000 0.549 201 A N 0.605 123.280 122.820 -0.242 0.000 2.425 201 A HA 0.442 4.762 4.320 -0.000 0.000 0.249 201 A C 1.262 178.591 177.584 -0.425 0.000 1.084 201 A CA -0.067 51.776 52.037 -0.324 0.000 0.781 201 A CB 0.408 19.094 19.000 -0.524 0.000 1.019 201 A HN 1.095 nan 8.150 nan 0.000 0.490 202 L N 1.561 122.500 121.223 -0.474 0.000 2.049 202 L HA 0.227 4.567 4.340 -0.000 0.000 0.203 202 L C 0.035 176.455 176.870 -0.749 0.000 1.074 202 L CA 1.824 56.242 54.840 -0.704 0.000 0.749 202 L CB -0.264 41.232 42.059 -0.938 0.000 0.907 202 L HN 0.567 nan 8.230 nan 0.000 0.439 203 F N 1.523 121.269 119.950 -0.341 0.000 2.550 203 F HA 0.437 4.964 4.527 -0.000 0.000 0.348 203 F C -2.276 173.199 175.800 -0.542 0.000 1.219 203 F CA -3.193 54.617 58.000 -0.318 0.000 1.203 203 F CB 0.122 39.044 39.000 -0.130 0.000 1.436 203 F HN 0.028 nan 8.300 nan 0.000 0.541 204 P HA 0.257 nan 4.420 nan 0.000 0.258 204 P C 0.402 177.477 177.300 -0.375 0.000 1.647 204 P CA 0.084 62.419 63.100 -1.275 0.000 1.099 204 P CB 1.054 31.983 31.700 -1.285 0.000 1.604 205 G N 2.383 111.203 108.800 0.033 0.000 2.448 205 G HA2 0.211 4.171 3.960 -0.000 0.000 0.285 205 G HA3 0.211 4.171 3.960 -0.000 0.000 0.285 205 G C 0.198 175.240 174.900 0.237 0.000 1.176 205 G CA -0.406 44.779 45.100 0.140 0.000 0.852 205 G HN 0.178 nan 8.290 nan 0.000 0.530 206 D N -0.484 119.979 120.400 0.106 0.000 2.197 206 D HA 0.061 4.701 4.640 -0.000 0.000 0.212 206 D C 1.750 178.073 176.300 0.039 0.000 0.963 206 D CA 1.311 55.360 54.000 0.082 0.000 0.864 206 D CB 0.240 41.068 40.800 0.047 0.000 1.009 206 D HN 0.472 nan 8.370 nan 0.000 0.479 207 S N -0.922 114.779 115.700 0.002 0.000 2.740 207 S HA 0.372 4.842 4.470 -0.000 0.000 0.300 207 S C 0.796 175.357 174.600 -0.066 0.000 1.147 207 S CA -0.783 57.399 58.200 -0.030 0.000 0.871 207 S CB 2.286 65.460 63.200 -0.042 0.000 1.173 207 S HN -0.130 nan 8.310 nan 0.000 0.510 208 E N -0.396 119.753 120.200 -0.084 0.000 2.110 208 E HA -0.092 4.258 4.350 -0.000 0.000 0.193 208 E C 1.490 177.953 176.600 -0.229 0.000 0.988 208 E CA 1.008 57.335 56.400 -0.121 0.000 0.804 208 E CB -0.227 29.416 29.700 -0.094 0.000 0.745 208 E HN 0.557 nan 8.360 nan 0.000 0.458 209 I N 0.970 121.382 120.570 -0.263 0.000 2.617 209 I HA -0.167 4.003 4.170 -0.000 0.000 0.256 209 I C 1.742 177.513 176.117 -0.577 0.000 1.167 209 I CA 1.103 62.109 61.300 -0.490 0.000 1.469 209 I CB 0.099 37.872 38.000 -0.379 0.000 1.098 209 I HN -0.028 nan 8.210 nan 0.000 0.436 210 D N -0.477 119.756 120.400 -0.280 0.000 2.103 210 D HA -0.238 4.402 4.640 -0.000 0.000 0.199 210 D C 2.123 178.305 176.300 -0.197 0.000 0.978 210 D CA 1.127 55.028 54.000 -0.166 0.000 0.829 210 D CB -0.063 40.702 40.800 -0.058 0.000 0.981 210 D HN 0.228 nan 8.370 nan 0.000 0.464 211 Q N 0.000 119.693 119.800 -0.180 0.000 2.045 211 Q HA -0.153 4.187 4.340 -0.000 0.000 0.206 211 Q C 2.151 177.957 176.000 -0.323 0.000 0.991 211 Q CA 1.472 57.176 55.803 -0.166 0.000 0.851 211 Q CB -0.860 27.826 28.738 -0.087 0.000 0.911 211 Q HN 0.398 nan 8.270 nan 0.000 0.418 212 L N -0.639 120.309 121.223 -0.459 0.000 2.012 212 L HA -0.133 4.206 4.340 -0.000 0.000 0.210 212 L C 1.981 178.332 176.870 -0.865 0.000 1.073 212 L CA 1.793 56.206 54.840 -0.713 0.000 0.748 212 L CB -0.693 40.868 42.059 -0.830 0.000 0.891 212 L HN 0.263 nan 8.230 nan 0.000 0.431 213 F N -0.088 119.435 119.950 -0.711 0.000 2.234 213 F HA -0.058 4.469 4.527 -0.000 0.000 0.299 213 F C 2.635 178.071 175.800 -0.606 0.000 1.087 213 F CA 0.854 58.469 58.000 -0.641 0.000 1.340 213 F CB -0.981 37.813 39.000 -0.343 0.000 1.031 213 F HN 0.099 nan 8.300 nan 0.000 0.500 214 R N 0.129 120.465 120.500 -0.273 0.000 2.096 214 R HA -0.136 4.203 4.340 -0.000 0.000 0.235 214 R C 2.256 178.360 176.300 -0.327 0.000 1.127 214 R CA 1.386 57.342 56.100 -0.240 0.000 0.968 214 R CB -0.497 29.728 30.300 -0.125 0.000 0.861 214 R HN 0.270 nan 8.270 nan 0.000 0.440 215 I N -0.030 120.194 120.570 -0.576 0.000 2.202 215 I HA -0.274 3.895 4.170 -0.000 0.000 0.242 215 I C 1.820 177.906 176.117 -0.052 0.000 1.091 215 I CA 1.093 61.953 61.300 -0.733 0.000 1.368 215 I CB -0.266 37.380 38.000 -0.590 0.000 1.058 215 I HN 0.043 nan 8.210 nan 0.000 0.410 216 F N 1.381 121.259 119.950 -0.120 0.000 2.095 216 F HA -0.167 4.360 4.527 -0.000 0.000 0.298 216 F C 2.688 178.399 175.800 -0.149 0.000 1.104 216 F CA 1.279 59.283 58.000 0.007 0.000 1.232 216 F CB -1.204 37.833 39.000 0.061 0.000 0.987 216 F HN 0.018 nan 8.300 nan 0.000 0.475 217 R N -0.750 119.531 120.500 -0.365 0.000 2.120 217 R HA -0.116 4.224 4.340 -0.000 0.000 0.234 217 R C 2.005 178.244 176.300 -0.102 0.000 1.123 217 R CA 1.764 57.540 56.100 -0.541 0.000 0.975 217 R CB -0.673 29.198 30.300 -0.715 0.000 0.866 217 R HN 0.268 nan 8.270 nan 0.000 0.446 218 T N 0.874 115.445 114.554 0.028 0.000 2.818 218 T HA 0.068 4.418 4.350 -0.000 0.000 0.246 218 T C 1.775 176.597 174.700 0.203 0.000 1.036 218 T CA 0.654 62.826 62.100 0.119 0.000 1.160 218 T CB 0.015 69.022 68.868 0.231 0.000 0.869 218 T HN 0.077 nan 8.240 nan 0.000 0.419 219 L N 0.571 121.970 121.223 0.292 0.000 2.418 219 L HA 0.316 4.656 4.340 -0.000 0.000 0.218 219 L C 1.202 178.336 176.870 0.440 0.000 1.125 219 L CA 0.015 55.091 54.840 0.394 0.000 0.835 219 L CB -0.617 41.654 42.059 0.353 0.000 0.953 219 L HN 0.494 nan 8.230 nan 0.000 0.454 220 G N -0.097 108.927 108.800 0.373 0.000 2.785 220 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.686 220 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.686 220 G C -0.242 174.739 174.900 0.135 0.000 1.155 220 G CA -0.805 44.461 45.100 0.277 0.000 0.760 220 G HN -0.081 nan 8.290 nan 0.000 0.624 221 T N 5.020 119.564 114.554 -0.018 0.000 2.793 221 T HA 0.416 4.766 4.350 -0.000 0.000 0.289 221 T C -1.170 173.271 174.700 -0.430 0.000 0.956 221 T CA 0.395 62.214 62.100 -0.469 0.000 1.177 221 T CB 0.787 69.478 68.868 -0.294 0.000 0.897 221 T HN 0.638 nan 8.240 nan 0.000 0.533 222 P HA 0.278 nan 4.420 nan 0.000 0.275 222 P C -0.742 176.439 177.300 -0.198 0.000 1.228 222 P CA -0.432 62.382 63.100 -0.477 0.000 0.786 222 P CB 0.834 32.188 31.700 -0.577 0.000 0.927 223 D N 0.084 120.412 120.400 -0.120 0.000 2.727 223 D HA 0.172 4.812 4.640 -0.000 0.000 0.264 223 D C 0.826 177.074 176.300 -0.087 0.000 1.101 223 D CA -0.545 53.402 54.000 -0.089 0.000 1.122 223 D CB 0.173 40.938 40.800 -0.058 0.000 1.390 223 D HN 0.136 nan 8.370 nan 0.000 0.606 224 E N -0.609 119.533 120.200 -0.097 0.000 2.268 224 E HA -0.025 4.325 4.350 -0.000 0.000 0.195 224 E C 1.983 178.576 176.600 -0.011 0.000 0.995 224 E CA 0.510 56.860 56.400 -0.083 0.000 0.836 224 E CB -0.040 29.604 29.700 -0.093 0.000 0.763 224 E HN 0.343 nan 8.360 nan 0.000 0.491 225 V N 0.495 120.409 119.914 -0.000 0.000 2.323 225 V HA -0.168 3.952 4.120 -0.000 0.000 0.244 225 V C 2.501 178.631 176.094 0.060 0.000 1.041 225 V CA 1.137 63.452 62.300 0.025 0.000 1.025 225 V CB -0.552 31.280 31.823 0.014 0.000 0.656 225 V HN 0.049 nan 8.190 nan 0.000 0.451 226 V N -2.142 117.808 119.914 0.061 0.000 2.453 226 V HA -0.093 4.027 4.120 -0.000 0.000 0.247 226 V C 0.805 177.021 176.094 0.204 0.000 1.048 226 V CA 1.172 63.527 62.300 0.090 0.000 1.049 226 V CB -0.236 31.611 31.823 0.041 0.000 0.672 226 V HN 0.724 nan 8.190 nan 0.000 0.457 227 W N 2.017 123.297 121.300 -0.034 0.000 2.534 227 W HA 0.491 5.151 4.660 -0.000 0.000 0.292 227 W C -3.272 173.228 176.519 -0.032 0.000 1.027 227 W CA -3.492 53.851 57.345 -0.003 0.000 1.304 227 W CB 0.742 30.204 29.460 0.004 0.000 1.187 227 W HN 0.027 nan 8.180 nan 0.000 0.356 228 P HA 0.265 nan 4.420 nan 0.000 0.264 228 P C 0.848 178.085 177.300 -0.104 0.000 1.193 228 P CA 2.051 65.168 63.100 0.029 0.000 0.763 228 P CB 0.868 32.615 31.700 0.078 0.000 0.810 229 G N 1.830 110.510 108.800 -0.201 0.000 2.179 229 G HA2 -0.311 3.648 3.960 -0.000 0.000 0.260 229 G HA3 -0.311 3.648 3.960 -0.000 0.000 0.260 229 G C 0.975 175.589 174.900 -0.478 0.000 0.977 229 G CA 0.159 45.102 45.100 -0.263 0.000 0.641 229 G HN 0.514 nan 8.290 nan 0.000 0.533 230 V N 1.502 120.984 119.914 -0.720 0.000 2.469 230 V HA -0.105 4.015 4.120 -0.000 0.000 0.251 230 V C 2.915 178.409 176.094 -1.000 0.000 1.064 230 V CA 3.753 65.435 62.300 -1.029 0.000 1.066 230 V CB -0.397 30.783 31.823 -1.073 0.000 0.667 230 V HN 1.120 nan 8.190 nan 0.000 0.461 231 T N -3.646 110.333 114.554 -0.958 0.000 3.148 231 T HA 0.023 4.373 4.350 -0.000 0.000 0.253 231 T C 1.520 175.942 174.700 -0.463 0.000 1.134 231 T CA 1.121 62.570 62.100 -1.085 0.000 1.051 231 T CB -0.016 68.461 68.868 -0.652 0.000 0.959 231 T HN 0.474 nan 8.240 nan 0.000 0.525 232 S N 0.733 116.220 115.700 -0.354 0.000 2.511 232 S HA 0.391 4.861 4.470 -0.000 0.000 0.214 232 S C 0.746 175.262 174.600 -0.139 0.000 0.997 232 S CA -0.346 57.739 58.200 -0.190 0.000 0.908 232 S CB -0.196 62.909 63.200 -0.159 0.000 0.803 232 S HN 0.505 nan 8.310 nan 0.000 0.504 233 M N 2.119 121.615 119.600 -0.172 0.000 2.249 233 M HA 0.114 4.594 4.480 -0.000 0.000 0.340 233 M C -1.722 174.567 176.300 -0.017 0.000 1.166 233 M CA -1.372 53.872 55.300 -0.094 0.000 1.115 233 M CB -0.273 32.257 32.600 -0.117 0.000 1.606 233 M HN -0.132 nan 8.290 nan 0.000 0.448 234 P HA -0.161 nan 4.420 nan 0.000 0.217 234 P C 0.217 177.523 177.300 0.010 0.000 1.148 234 P CA 1.376 64.468 63.100 -0.014 0.000 0.828 234 P CB 0.176 31.857 31.700 -0.031 0.000 0.783 235 D N -3.734 116.692 120.400 0.044 0.000 2.398 235 D HA 0.048 4.688 4.640 -0.000 0.000 0.210 235 D C 0.078 176.457 176.300 0.132 0.000 1.094 235 D CA -0.251 53.788 54.000 0.066 0.000 0.839 235 D CB -0.248 40.587 40.800 0.058 0.000 0.963 235 D HN 0.186 nan 8.370 nan 0.000 0.506 236 Y N 2.024 122.325 120.300 0.001 0.000 2.359 236 Y HA 0.204 4.754 4.550 -0.000 0.000 0.330 236 Y C 0.042 175.740 175.900 -0.337 0.000 1.143 236 Y CA 0.042 58.113 58.100 -0.048 0.000 1.318 236 Y CB 0.509 38.941 38.460 -0.046 0.000 1.234 236 Y HN -0.382 nan 8.280 nan 0.000 0.522 237 K N 7.274 126.878 120.400 -1.327 0.000 2.324 237 K HA 0.303 4.623 4.320 -0.000 0.000 0.253 237 K C -2.247 173.695 176.600 -1.096 0.000 0.932 237 K CA -1.885 53.810 56.287 -0.986 0.000 0.799 237 K CB 1.964 33.968 32.500 -0.827 0.000 1.154 237 K HN 0.340 nan 8.250 nan 0.000 0.425 238 P HA -0.126 nan 4.420 nan 0.000 0.226 238 P C 0.586 177.775 177.300 -0.185 0.000 1.153 238 P CA 0.803 63.814 63.100 -0.147 0.000 0.777 238 P CB 0.198 31.878 31.700 -0.033 0.000 0.794 239 S N -2.012 113.540 115.700 -0.247 0.000 2.660 239 S HA 0.017 4.487 4.470 -0.000 0.000 0.223 239 S C 0.501 175.106 174.600 0.009 0.000 0.963 239 S CA -0.234 57.898 58.200 -0.112 0.000 0.932 239 S CB -1.216 61.936 63.200 -0.080 0.000 0.775 239 S HN -0.152 nan 8.310 nan 0.000 0.531 240 F N 3.658 123.547 119.950 -0.102 0.000 2.538 240 F HA 0.399 4.926 4.527 -0.000 0.000 0.371 240 F C -1.991 173.689 175.800 -0.199 0.000 1.087 240 F CA -2.957 55.005 58.000 -0.063 0.000 1.250 240 F CB -0.619 38.366 39.000 -0.025 0.000 1.110 240 F HN 0.072 nan 8.300 nan 0.000 0.570 241 P HA 0.125 nan 4.420 nan 0.000 0.271 241 P C -1.011 175.927 177.300 -0.603 0.000 1.218 241 P CA -0.322 62.421 63.100 -0.595 0.000 0.780 241 P CB 0.500 31.489 31.700 -1.184 0.000 0.901 242 K N 2.194 122.278 120.400 -0.528 0.000 2.357 242 K HA 0.227 4.547 4.320 -0.000 0.000 0.251 242 K C -0.583 175.841 176.600 -0.294 0.000 1.069 242 K CA -0.295 55.811 56.287 -0.303 0.000 0.994 242 K CB 0.487 32.886 32.500 -0.168 0.000 1.411 242 K HN 0.464 nan 8.250 nan 0.000 0.450 243 W N 1.760 123.019 121.300 -0.068 0.000 2.261 243 W HA 0.354 5.014 4.660 -0.000 0.000 0.323 243 W C 0.542 177.058 176.519 -0.006 0.000 1.243 243 W CA -1.033 56.300 57.345 -0.021 0.000 1.210 243 W CB 0.943 30.415 29.460 0.021 0.000 1.149 243 W HN 0.455 nan 8.180 nan 0.000 0.562 244 A N 3.500 126.458 122.820 0.229 0.000 2.351 244 A HA 0.329 4.649 4.320 -0.000 0.000 0.257 244 A C 0.360 178.056 177.584 0.188 0.000 1.087 244 A CA -0.598 51.532 52.037 0.156 0.000 0.798 244 A CB 0.281 19.346 19.000 0.109 0.000 1.033 244 A HN 0.694 nan 8.150 nan 0.000 0.488 245 R N 1.356 121.955 120.500 0.165 0.000 2.484 245 R HA 0.045 4.384 4.340 -0.000 0.000 0.293 245 R C 0.124 176.529 176.300 0.177 0.000 1.023 245 R CA 0.281 56.498 56.100 0.195 0.000 1.037 245 R CB 0.135 30.544 30.300 0.182 0.000 0.951 245 R HN 0.830 nan 8.270 nan 0.000 0.418 246 Q N 2.822 122.732 119.800 0.183 0.000 2.293 246 Q HA 0.016 4.356 4.340 -0.000 0.000 0.251 246 Q C -0.781 175.321 176.000 0.170 0.000 0.930 246 Q CA -0.584 55.301 55.803 0.137 0.000 0.893 246 Q CB 1.090 29.878 28.738 0.083 0.000 1.215 246 Q HN 0.542 nan 8.270 nan 0.000 0.425 247 D N 2.752 123.228 120.400 0.127 0.000 2.472 247 D HA -0.082 4.557 4.640 -0.000 0.000 0.248 247 D C 0.327 176.725 176.300 0.163 0.000 1.174 247 D CA 0.419 54.507 54.000 0.147 0.000 0.883 247 D CB 0.428 41.280 40.800 0.088 0.000 1.149 247 D HN 0.534 nan 8.370 nan 0.000 0.488 248 F N 1.606 121.557 119.950 0.001 0.000 2.216 248 F HA -0.188 4.339 4.527 -0.000 0.000 0.300 248 F C 2.594 178.370 175.800 -0.039 0.000 1.085 248 F CA 1.129 59.116 58.000 -0.022 0.000 1.326 248 F CB -0.305 38.684 39.000 -0.020 0.000 1.027 248 F HN 0.376 nan 8.300 nan 0.000 0.497 249 S N -1.370 114.403 115.700 0.121 0.000 2.595 249 S HA -0.073 4.396 4.470 -0.000 0.000 0.235 249 S C 1.530 176.121 174.600 -0.016 0.000 0.974 249 S CA 0.591 58.815 58.200 0.041 0.000 0.942 249 S CB -0.321 62.908 63.200 0.048 0.000 0.766 249 S HN 0.408 nan 8.310 nan 0.000 0.536 250 K N 0.132 120.507 120.400 -0.041 0.000 2.387 250 K HA 0.281 4.601 4.320 -0.000 0.000 0.197 250 K C 1.659 178.175 176.600 -0.140 0.000 1.127 250 K CA 0.449 56.694 56.287 -0.071 0.000 0.950 250 K CB 0.153 32.629 32.500 -0.040 0.000 1.017 250 K HN 0.181 nan 8.250 nan 0.000 0.519 251 V N 1.599 121.380 119.914 -0.221 0.000 2.358 251 V HA -0.102 4.018 4.120 -0.000 0.000 0.246 251 V C 1.086 176.969 176.094 -0.351 0.000 1.047 251 V CA 1.191 63.283 62.300 -0.346 0.000 1.035 251 V CB -0.095 31.366 31.823 -0.602 0.000 0.658 251 V HN 0.189 nan 8.190 nan 0.000 0.452 252 V N -3.062 116.661 119.914 -0.319 0.000 2.315 252 V HA 0.459 4.579 4.120 -0.000 0.000 0.265 252 V C -1.826 174.171 176.094 -0.162 0.000 1.019 252 V CA -1.699 60.440 62.300 -0.268 0.000 0.824 252 V CB 0.789 32.415 31.823 -0.329 0.000 1.072 252 V HN 0.143 nan 8.190 nan 0.000 0.448 253 P HA -0.027 nan 4.420 nan 0.000 0.213 253 P C -1.268 175.993 177.300 -0.066 0.000 1.170 253 P CA 2.095 65.144 63.100 -0.084 0.000 0.902 253 P CB -1.043 30.609 31.700 -0.081 0.000 0.789 254 P HA -0.035 nan 4.420 nan 0.000 0.228 254 P C 0.198 177.484 177.300 -0.022 0.000 1.151 254 P CA 0.749 63.821 63.100 -0.047 0.000 0.770 254 P CB -0.185 31.481 31.700 -0.057 0.000 0.786 255 L N 0.919 122.118 121.223 -0.039 0.000 2.350 255 L HA 0.155 4.495 4.340 -0.000 0.000 0.275 255 L C 1.141 178.040 176.870 0.049 0.000 1.099 255 L CA -0.874 53.972 54.840 0.010 0.000 0.808 255 L CB 0.496 42.523 42.059 -0.053 0.000 1.149 255 L HN 0.027 nan 8.230 nan 0.000 0.442 256 D N 1.712 122.173 120.400 0.101 0.000 2.325 256 D HA -0.083 4.556 4.640 -0.000 0.000 0.262 256 D C 0.689 177.051 176.300 0.104 0.000 1.263 256 D CA -0.295 53.763 54.000 0.097 0.000 1.020 256 D CB 0.515 41.383 40.800 0.113 0.000 1.117 256 D HN 0.582 nan 8.370 nan 0.000 0.545 257 E N -0.676 119.582 120.200 0.098 0.000 2.106 257 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 257 E C 1.279 177.954 176.600 0.126 0.000 0.984 257 E CA 0.940 57.397 56.400 0.094 0.000 0.806 257 E CB 0.058 29.802 29.700 0.074 0.000 0.750 257 E HN 0.331 nan 8.360 nan 0.000 0.458 258 D N -0.396 120.115 120.400 0.186 0.000 2.144 258 D HA -0.110 4.529 4.640 -0.000 0.000 0.199 258 D C 1.792 178.186 176.300 0.155 0.000 0.984 258 D CA 1.169 55.344 54.000 0.293 0.000 0.834 258 D CB -0.383 40.659 40.800 0.403 0.000 0.955 258 D HN 0.331 nan 8.370 nan 0.000 0.465 259 G N 0.886 109.771 108.800 0.141 0.000 2.421 259 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.216 259 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.216 259 G C 1.775 176.646 174.900 -0.047 0.000 1.171 259 G CA 0.389 45.425 45.100 -0.107 0.000 0.775 259 G HN 0.225 nan 8.290 nan 0.000 0.543 260 R N 0.165 120.696 120.500 0.052 0.000 2.070 260 R HA -0.033 4.307 4.340 -0.000 0.000 0.232 260 R C 2.921 179.227 176.300 0.011 0.000 1.138 260 R CA 1.361 57.548 56.100 0.145 0.000 0.936 260 R CB -0.809 29.600 30.300 0.182 0.000 0.839 260 R HN 0.365 nan 8.270 nan 0.000 0.429 261 S N 0.863 116.560 115.700 -0.005 0.000 2.400 261 S HA -0.188 4.282 4.470 -0.000 0.000 0.234 261 S C 1.833 176.379 174.600 -0.091 0.000 1.049 261 S CA 1.425 59.630 58.200 0.008 0.000 1.039 261 S CB -0.177 63.129 63.200 0.177 0.000 0.856 261 S HN 0.217 nan 8.310 nan 0.000 0.465 262 L N 0.737 121.767 121.223 -0.321 0.000 2.068 262 L HA 0.208 4.548 4.340 -0.000 0.000 0.204 262 L C 2.132 178.889 176.870 -0.188 0.000 1.076 262 L CA 1.526 56.058 54.840 -0.514 0.000 0.753 262 L CB -0.882 40.652 42.059 -0.876 0.000 0.910 262 L HN 0.407 nan 8.230 nan 0.000 0.439 263 L N -0.550 120.667 121.223 -0.009 0.000 2.042 263 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 263 L C 2.770 179.722 176.870 0.137 0.000 1.076 263 L CA 2.186 57.123 54.840 0.162 0.000 0.749 263 L CB -0.836 41.381 42.059 0.264 0.000 0.893 263 L HN 0.599 nan 8.230 nan 0.000 0.432 264 S N -1.590 114.113 115.700 0.006 0.000 2.382 264 S HA -0.249 4.221 4.470 -0.000 0.000 0.228 264 S C 1.859 176.450 174.600 -0.015 0.000 1.027 264 S CA 1.269 59.349 58.200 -0.200 0.000 0.991 264 S CB -0.616 62.206 63.200 -0.629 0.000 0.823 264 S HN 0.684 nan 8.310 nan 0.000 0.469 265 Q N 0.209 120.008 119.800 -0.003 0.000 2.172 265 Q HA 0.170 4.510 4.340 -0.000 0.000 0.200 265 Q C 2.280 178.310 176.000 0.049 0.000 0.964 265 Q CA 1.177 57.005 55.803 0.042 0.000 0.855 265 Q CB -0.293 28.442 28.738 -0.004 0.000 0.918 265 Q HN 0.605 nan 8.270 nan 0.000 0.444 266 M N 0.020 119.630 119.600 0.015 0.000 2.296 266 M HA -0.075 4.405 4.480 -0.000 0.000 0.265 266 M C 0.945 177.253 176.300 0.014 0.000 1.064 266 M CA 1.152 56.460 55.300 0.014 0.000 1.109 266 M CB 0.252 32.841 32.600 -0.019 0.000 1.396 266 M HN 0.153 nan 8.290 nan 0.000 0.430 267 L N -1.196 120.020 121.223 -0.012 0.000 3.062 267 L HA 0.214 4.554 4.340 -0.000 0.000 0.255 267 L C 0.002 176.935 176.870 0.104 0.000 1.274 267 L CA -0.539 54.234 54.840 -0.112 0.000 1.047 267 L CB -0.564 41.313 42.059 -0.303 0.000 1.402 267 L HN 0.102 nan 8.230 nan 0.000 0.550 268 H N -1.109 117.992 119.070 0.052 0.000 2.897 268 H HA -0.024 4.532 4.556 -0.000 0.000 0.347 268 H C 0.649 175.974 175.328 -0.005 0.000 1.068 268 H CA 0.731 56.796 56.048 0.028 0.000 1.426 268 H CB 0.697 30.468 29.762 0.014 0.000 1.410 268 H HN 0.063 nan 8.280 nan 0.000 0.597 269 Y N 1.161 121.329 120.300 -0.219 0.000 2.109 269 Y HA -0.156 4.394 4.550 -0.000 0.000 0.285 269 Y C 1.282 176.606 175.900 -0.959 0.000 1.131 269 Y CA 1.741 59.611 58.100 -0.383 0.000 1.121 269 Y CB -0.084 38.264 38.460 -0.186 0.000 0.987 269 Y HN 0.657 nan 8.280 nan 0.000 0.495 270 D N 1.461 121.501 120.400 -0.601 0.000 2.363 270 D HA -0.011 4.628 4.640 -0.000 0.000 0.263 270 D C -1.691 174.452 176.300 -0.262 0.000 1.258 270 D CA -1.712 51.861 54.000 -0.713 0.000 0.907 270 D CB 1.017 41.758 40.800 -0.098 0.000 1.107 270 D HN 0.100 nan 8.370 nan 0.000 0.495 271 P HA -0.143 nan 4.420 nan 0.000 0.218 271 P C 0.977 178.263 177.300 -0.023 0.000 1.149 271 P CA 0.644 63.687 63.100 -0.095 0.000 0.817 271 P CB 0.397 32.065 31.700 -0.053 0.000 0.785 272 N N -0.046 118.660 118.700 0.011 0.000 2.348 272 N HA -0.110 4.630 4.740 -0.000 0.000 0.185 272 N C 1.163 176.674 175.510 0.003 0.000 1.019 272 N CA 1.029 54.095 53.050 0.027 0.000 0.880 272 N CB 0.018 38.548 38.487 0.071 0.000 0.965 272 N HN 0.211 nan 8.380 nan 0.000 0.437 273 K N 0.189 120.587 120.400 -0.004 0.000 2.438 273 K HA 0.121 4.441 4.320 -0.000 0.000 0.206 273 K C 0.327 176.759 176.600 -0.281 0.000 1.081 273 K CA -0.231 55.990 56.287 -0.111 0.000 1.053 273 K CB 1.053 33.518 32.500 -0.058 0.000 0.908 273 K HN 0.084 nan 8.250 nan 0.000 0.556 274 R N 1.842 122.289 120.500 -0.089 0.000 2.442 274 R HA 0.183 4.523 4.340 -0.000 0.000 0.291 274 R C 0.081 176.350 176.300 -0.053 0.000 1.069 274 R CA -0.187 55.893 56.100 -0.034 0.000 1.022 274 R CB 0.233 30.578 30.300 0.076 0.000 0.976 274 R HN 0.055 nan 8.270 nan 0.000 0.443 275 I N 3.857 124.398 120.570 -0.049 0.000 2.919 275 I HA -0.154 4.016 4.170 -0.000 0.000 0.303 275 I C 0.318 176.438 176.117 0.005 0.000 1.221 275 I CA 0.769 62.057 61.300 -0.020 0.000 1.444 275 I CB 0.615 38.617 38.000 0.003 0.000 1.331 275 I HN 0.824 nan 8.210 nan 0.000 0.572 276 S N 5.822 121.527 115.700 0.008 0.000 2.632 276 S HA 0.452 4.921 4.470 -0.000 0.000 0.267 276 S C 1.026 175.662 174.600 0.059 0.000 1.276 276 S CA -0.268 57.940 58.200 0.013 0.000 0.998 276 S CB 1.668 64.871 63.200 0.004 0.000 0.953 276 S HN 0.788 nan 8.310 nan 0.000 0.547 277 A N 1.041 123.919 122.820 0.096 0.000 1.933 277 A HA -0.059 4.261 4.320 -0.000 0.000 0.218 277 A C 2.165 179.803 177.584 0.090 0.000 1.175 277 A CA 1.665 53.775 52.037 0.121 0.000 0.628 277 A CB -0.852 18.277 19.000 0.216 0.000 0.814 277 A HN 0.927 nan 8.150 nan 0.000 0.444 278 K N -0.331 120.125 120.400 0.094 0.000 2.002 278 K HA -0.080 4.240 4.320 -0.000 0.000 0.209 278 K C 2.207 178.860 176.600 0.089 0.000 1.048 278 K CA 1.248 57.583 56.287 0.081 0.000 0.930 278 K CB -0.347 32.200 32.500 0.078 0.000 0.714 278 K HN 0.355 nan 8.250 nan 0.000 0.438 279 A N 0.892 123.764 122.820 0.086 0.000 1.940 279 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 279 A C 2.275 179.950 177.584 0.152 0.000 1.176 279 A CA 1.947 54.043 52.037 0.098 0.000 0.631 279 A CB -0.797 18.244 19.000 0.069 0.000 0.814 279 A HN 0.492 nan 8.150 nan 0.000 0.446 280 A N -0.415 122.497 122.820 0.154 0.000 1.972 280 A HA 0.006 4.326 4.320 -0.000 0.000 0.219 280 A C 2.075 179.893 177.584 0.391 0.000 1.169 280 A CA 1.372 53.542 52.037 0.222 0.000 0.635 280 A CB -0.531 18.561 19.000 0.153 0.000 0.810 280 A HN 0.479 nan 8.150 nan 0.000 0.446 281 L N -1.041 120.344 121.223 0.269 0.000 2.201 281 L HA -0.121 4.219 4.340 -0.000 0.000 0.212 281 L C 2.763 179.870 176.870 0.395 0.000 1.105 281 L CA 0.844 55.845 54.840 0.269 0.000 0.775 281 L CB -0.275 41.798 42.059 0.023 0.000 0.913 281 L HN 0.420 nan 8.230 nan 0.000 0.440 282 A N -2.098 120.901 122.820 0.298 0.000 2.169 282 A HA -0.074 4.246 4.320 -0.000 0.000 0.212 282 A C 1.092 178.831 177.584 0.258 0.000 1.153 282 A CA 0.020 52.202 52.037 0.242 0.000 0.756 282 A CB -0.571 18.519 19.000 0.150 0.000 0.813 282 A HN 0.321 nan 8.150 nan 0.000 0.471 283 H N 0.525 119.738 119.070 0.239 0.000 2.852 283 H HA 0.099 4.655 4.556 -0.000 0.000 0.362 283 H C -1.920 173.491 175.328 0.138 0.000 1.122 283 H CA -1.057 55.082 56.048 0.153 0.000 1.419 283 H CB 1.064 30.889 29.762 0.106 0.000 1.401 283 H HN -0.016 nan 8.280 nan 0.000 0.609 284 P HA -0.101 nan 4.420 nan 0.000 0.234 284 P C 1.166 178.553 177.300 0.145 0.000 1.167 284 P CA 0.582 63.681 63.100 -0.002 0.000 0.763 284 P CB -0.246 31.368 31.700 -0.143 0.000 0.835 285 F N -0.582 119.468 119.950 0.168 0.000 2.451 285 F HA -0.040 4.486 4.527 -0.000 0.000 0.299 285 F C 0.884 176.467 175.800 -0.363 0.000 1.101 285 F CA 1.114 58.996 58.000 -0.197 0.000 1.436 285 F CB -0.274 38.408 39.000 -0.529 0.000 1.074 285 F HN -0.193 nan 8.300 nan 0.000 0.553 286 F N -0.039 119.947 119.950 0.059 0.000 2.684 286 F HA 0.245 4.771 4.527 -0.000 0.000 0.298 286 F C 1.773 177.480 175.800 -0.156 0.000 1.120 286 F CA -0.332 57.593 58.000 -0.125 0.000 1.332 286 F CB -0.871 38.150 39.000 0.035 0.000 0.986 286 F HN -0.040 nan 8.300 nan 0.000 0.524 287 Q N 0.495 120.294 119.800 -0.002 0.000 2.291 287 Q HA -0.158 4.182 4.340 -0.000 0.000 0.205 287 Q C 0.580 176.540 176.000 -0.067 0.000 0.970 287 Q CA 1.613 57.404 55.803 -0.020 0.000 0.876 287 Q CB 0.005 28.728 28.738 -0.025 0.000 0.935 287 Q HN 0.509 nan 8.270 nan 0.000 0.455 288 D N -1.978 118.352 120.400 -0.117 0.000 2.540 288 D HA 0.049 4.689 4.640 -0.000 0.000 0.229 288 D C 0.133 176.336 176.300 -0.161 0.000 1.250 288 D CA -0.338 53.587 54.000 -0.125 0.000 0.817 288 D CB -0.193 40.537 40.800 -0.117 0.000 1.060 288 D HN -0.140 nan 8.370 nan 0.000 0.508 289 V N 1.673 121.459 119.914 -0.214 0.000 2.720 289 V HA 0.281 4.401 4.120 -0.000 0.000 0.307 289 V C 0.531 176.482 176.094 -0.238 0.000 1.071 289 V CA 1.161 63.294 62.300 -0.278 0.000 1.199 289 V CB 0.597 32.081 31.823 -0.565 0.000 0.900 289 V HN 0.608 nan 8.190 nan 0.000 0.494 290 T N 3.434 117.886 114.554 -0.170 0.000 2.676 290 T HA 0.490 4.840 4.350 -0.000 0.000 0.269 290 T C -0.346 174.307 174.700 -0.079 0.000 0.952 290 T CA -0.801 61.231 62.100 -0.113 0.000 1.040 290 T CB 1.477 70.296 68.868 -0.082 0.000 1.352 290 T HN 0.589 nan 8.240 nan 0.000 0.554 291 K N 1.941 122.312 120.400 -0.048 0.000 2.762 291 K HA 0.392 4.712 4.320 -0.000 0.000 0.180 291 K C -2.644 173.934 176.600 -0.038 0.000 1.067 291 K CA -1.688 54.584 56.287 -0.024 0.000 0.973 291 K CB 0.348 32.850 32.500 0.004 0.000 1.290 291 K HN 0.401 nan 8.250 nan 0.000 0.604 292 P HA 0.051 nan 4.420 nan 0.000 0.272 292 P C -0.765 176.492 177.300 -0.071 0.000 1.240 292 P CA -0.577 62.483 63.100 -0.067 0.000 0.791 292 P CB 0.856 32.507 31.700 -0.083 0.000 0.978 293 V N 3.177 123.060 119.914 -0.051 0.000 2.435 293 V HA 0.378 4.498 4.120 -0.000 0.000 0.290 293 V C -1.885 174.189 176.094 -0.034 0.000 1.030 293 V CA -1.347 60.927 62.300 -0.043 0.000 0.881 293 V CB 1.135 32.941 31.823 -0.029 0.000 0.983 293 V HN 0.661 nan 8.190 nan 0.000 0.445 294 P HA 0.401 nan 4.420 nan 0.000 0.282 294 P C -0.611 176.723 177.300 0.057 0.000 1.249 294 P CA -0.030 63.081 63.100 0.018 0.000 0.806 294 P CB 0.588 32.194 31.700 -0.157 0.000 0.984 295 H N 1.485 120.643 119.070 0.147 0.000 2.489 295 H HA 0.643 5.199 4.556 -0.000 0.000 0.322 295 H C -0.205 175.226 175.328 0.172 0.000 1.091 295 H CA -0.724 55.392 56.048 0.114 0.000 1.291 295 H CB 0.413 30.227 29.762 0.086 0.000 1.436 295 H HN 0.422 nan 8.280 nan 0.000 0.480 296 L N 0.000 121.289 121.223 0.111 0.000 2.949 296 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 296 L CA 0.000 54.918 54.840 0.130 0.000 0.813 296 L CB 0.000 42.113 42.059 0.090 0.000 0.961 296 L HN 0.000 nan 8.230 nan 0.000 0.502