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 2uze_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRLDTE TEGVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFGVPVRTYX 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 0.000 176.298 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.306 55.300 0.011 0.000 0.988 1 M CB 0.000 32.526 32.600 -0.123 0.000 1.302 2 E N -0.977 119.196 120.200 -0.045 0.000 2.481 2 E HA 0.163 4.513 4.350 -0.000 0.000 0.195 2 E C 0.813 177.352 176.600 -0.102 0.000 1.047 2 E CA 0.931 57.296 56.400 -0.059 0.000 0.867 2 E CB -0.301 29.368 29.700 -0.051 0.000 0.858 2 E HN 0.410 nan 8.360 nan 0.000 0.513 3 N N 0.092 118.678 118.700 -0.190 0.000 2.467 3 N HA 0.042 4.782 4.740 -0.000 0.000 0.184 3 N C -0.851 174.402 175.510 -0.427 0.000 1.106 3 N CA 0.403 53.255 53.050 -0.330 0.000 0.892 3 N CB 0.074 38.296 38.487 -0.442 0.000 0.969 3 N HN 0.150 nan 8.380 nan 0.000 0.454 4 F N 0.865 120.756 119.950 -0.099 0.000 2.415 4 F HA 0.312 4.839 4.527 -0.000 0.000 0.348 4 F C 0.689 176.428 175.800 -0.102 0.000 1.119 4 F CA -1.034 56.904 58.000 -0.103 0.000 1.069 4 F CB 1.226 40.146 39.000 -0.133 0.000 1.124 4 F HN -0.243 nan 8.300 nan 0.000 0.472 5 Q N 3.970 123.830 119.800 0.099 0.000 2.303 5 Q HA 0.293 4.633 4.340 -0.000 0.000 0.257 5 Q C -0.835 175.184 176.000 0.032 0.000 0.941 5 Q CA -0.526 55.298 55.803 0.035 0.000 0.931 5 Q CB 0.891 29.632 28.738 0.005 0.000 1.215 5 Q HN 0.464 nan 8.270 nan 0.000 0.437 6 K N 2.705 123.096 120.400 -0.014 0.000 2.350 6 K HA 0.108 4.428 4.320 -0.000 0.000 0.279 6 K C 0.053 176.656 176.600 0.005 0.000 1.027 6 K CA -0.195 56.074 56.287 -0.029 0.000 0.969 6 K CB 1.070 33.500 32.500 -0.117 0.000 0.954 6 K HN 0.498 nan 8.250 nan 0.000 0.474 7 V N 1.877 121.807 119.914 0.026 0.000 2.788 7 V HA -0.039 4.081 4.120 -0.000 0.000 0.241 7 V C 0.053 176.177 176.094 0.051 0.000 1.083 7 V CA 0.859 63.169 62.300 0.017 0.000 1.103 7 V CB -0.159 31.646 31.823 -0.029 0.000 0.800 7 V HN 0.980 nan 8.190 nan 0.000 0.476 8 E N -0.427 119.835 120.200 0.103 0.000 2.431 8 E HA 0.238 4.588 4.350 -0.000 0.000 0.287 8 E C -0.965 175.757 176.600 0.203 0.000 1.032 8 E CA -0.833 55.645 56.400 0.130 0.000 0.839 8 E CB 1.154 30.901 29.700 0.079 0.000 1.218 8 E HN 0.109 nan 8.360 nan 0.000 0.424 9 K N 3.227 123.742 120.400 0.190 0.000 2.436 9 K HA 0.108 4.428 4.320 -0.000 0.000 0.282 9 K C 0.610 177.188 176.600 -0.037 0.000 1.044 9 K CA 0.022 56.299 56.287 -0.018 0.000 1.028 9 K CB 0.176 32.634 32.500 -0.070 0.000 0.919 9 K HN 0.655 nan 8.250 nan 0.000 0.474 10 I N 1.135 121.667 120.570 -0.064 0.000 3.941 10 I HA 0.415 4.585 4.170 -0.000 0.000 0.335 10 I C 0.486 176.560 176.117 -0.072 0.000 1.402 10 I CA -0.536 60.754 61.300 -0.017 0.000 1.112 10 I CB 0.414 38.461 38.000 0.078 0.000 1.043 10 I HN 0.711 nan 8.210 nan 0.000 0.395 11 G N 0.881 109.600 108.800 -0.135 0.000 2.337 11 G HA2 0.096 4.056 3.960 -0.000 0.000 0.298 11 G HA3 0.096 4.056 3.960 -0.000 0.000 0.298 11 G C -2.034 172.763 174.900 -0.172 0.000 1.335 11 G CA -0.687 44.334 45.100 -0.132 0.000 0.875 11 G HN 0.076 nan 8.290 nan 0.000 0.579 12 E N 0.010 120.131 120.200 -0.132 0.000 2.165 12 E HA 0.560 4.910 4.350 -0.000 0.000 0.266 12 E C 0.782 177.316 176.600 -0.109 0.000 0.889 12 E CA -0.058 56.266 56.400 -0.127 0.000 0.756 12 E CB 1.356 31.001 29.700 -0.092 0.000 1.131 12 E HN 0.851 nan 8.360 nan 0.000 0.411 13 G N 1.949 110.674 108.800 -0.126 0.000 2.489 13 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.271 13 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.271 13 G C 0.893 175.767 174.900 -0.044 0.000 1.427 13 G CA 0.059 45.095 45.100 -0.105 0.000 1.057 13 G HN 0.511 nan 8.290 nan 0.000 0.532 14 T N -0.449 114.118 114.554 0.022 0.000 2.803 14 T HA -0.032 4.318 4.350 -0.000 0.000 0.269 14 T C 0.082 174.917 174.700 0.225 0.000 1.052 14 T CA 2.051 64.221 62.100 0.117 0.000 1.136 14 T CB -0.510 68.448 68.868 0.150 0.000 0.864 14 T HN 0.542 nan 8.240 nan 0.000 0.467 15 Y N -1.618 118.663 120.300 -0.032 0.000 2.358 15 Y HA 0.558 5.108 4.550 -0.000 0.000 0.324 15 Y C -0.070 175.816 175.900 -0.023 0.000 1.123 15 Y CA -1.112 56.973 58.100 -0.025 0.000 1.067 15 Y CB 0.751 39.201 38.460 -0.016 0.000 1.230 15 Y HN 0.221 nan 8.280 nan 0.000 0.429 16 G N 1.287 110.027 108.800 -0.099 0.000 2.755 16 G HA2 0.094 4.054 3.960 -0.000 0.000 0.686 16 G HA3 0.094 4.054 3.960 -0.000 0.000 0.686 16 G C -0.725 174.062 174.900 -0.188 0.000 1.427 16 G CA -0.652 44.352 45.100 -0.160 0.000 0.873 16 G HN 1.679 nan 8.290 nan 0.000 0.580 17 V N -1.244 118.568 119.914 -0.169 0.000 2.785 17 V HA 0.796 4.916 4.120 -0.000 0.000 0.300 17 V C 0.809 176.719 176.094 -0.307 0.000 1.062 17 V CA -0.826 61.313 62.300 -0.268 0.000 1.029 17 V CB 1.684 33.281 31.823 -0.378 0.000 1.024 17 V HN 1.250 nan 8.190 nan 0.000 0.477 18 V N 4.195 123.901 119.914 -0.347 0.000 2.417 18 V HA 0.504 4.624 4.120 -0.000 0.000 0.291 18 V C -0.762 175.144 176.094 -0.314 0.000 1.024 18 V CA -0.354 61.824 62.300 -0.204 0.000 0.861 18 V CB 1.009 32.770 31.823 -0.104 0.000 0.985 18 V HN 0.841 nan 8.190 nan 0.000 0.436 19 Y N 2.328 122.665 120.300 0.060 0.000 2.487 19 Y HA 0.510 5.060 4.550 -0.000 0.000 0.337 19 Y C 0.363 176.314 175.900 0.086 0.000 1.076 19 Y CA -0.921 57.215 58.100 0.061 0.000 1.115 19 Y CB 1.410 39.898 38.460 0.046 0.000 1.235 19 Y HN 0.443 nan 8.280 nan 0.000 0.468 20 K N 1.590 122.134 120.400 0.240 0.000 2.249 20 K HA 0.761 5.081 4.320 -0.000 0.000 0.280 20 K C -1.051 175.579 176.600 0.050 0.000 1.033 20 K CA -0.212 56.136 56.287 0.103 0.000 0.946 20 K CB 0.481 32.973 32.500 -0.013 0.000 1.005 20 K HN 0.848 nan 8.250 nan 0.000 0.469 21 A N 3.763 126.576 122.820 -0.012 0.000 2.587 21 A HA 0.611 4.931 4.320 -0.000 0.000 0.293 21 A C -1.495 176.114 177.584 0.042 0.000 1.087 21 A CA -1.070 50.974 52.037 0.013 0.000 0.692 21 A CB 1.285 20.271 19.000 -0.024 0.000 1.291 21 A HN 0.915 nan 8.150 nan 0.000 0.407 22 R N 1.165 121.728 120.500 0.104 0.000 2.750 22 R HA 0.538 4.878 4.340 -0.000 0.000 0.281 22 R C -1.015 175.378 176.300 0.154 0.000 0.972 22 R CA -0.833 55.327 56.100 0.101 0.000 0.912 22 R CB 1.342 31.645 30.300 0.006 0.000 1.187 22 R HN 0.562 nan 8.270 nan 0.000 0.464 23 N N 2.290 121.033 118.700 0.071 0.000 2.405 23 N HA 0.012 4.752 4.740 -0.000 0.000 0.260 23 N C 0.032 175.466 175.510 -0.126 0.000 1.152 23 N CA 0.130 53.085 53.050 -0.160 0.000 0.948 23 N CB 1.101 39.491 38.487 -0.162 0.000 1.111 23 N HN 0.660 nan 8.380 nan 0.000 0.485 24 K N 2.869 123.178 120.400 -0.153 0.000 2.281 24 K HA -0.069 4.251 4.320 -0.000 0.000 0.203 24 K C 1.249 177.792 176.600 -0.094 0.000 1.046 24 K CA 1.023 57.248 56.287 -0.102 0.000 0.938 24 K CB 0.336 32.774 32.500 -0.104 0.000 0.737 24 K HN 0.555 nan 8.250 nan 0.000 0.458 25 L N -0.774 120.378 121.223 -0.119 0.000 2.388 25 L HA -0.022 4.318 4.340 -0.000 0.000 0.209 25 L C 2.290 179.116 176.870 -0.074 0.000 1.061 25 L CA 0.908 55.692 54.840 -0.094 0.000 0.834 25 L CB 0.088 42.081 42.059 -0.110 0.000 1.029 25 L HN 0.198 nan 8.230 nan 0.000 0.473 26 T N -4.674 109.833 114.554 -0.078 0.000 3.022 26 T HA 0.252 4.602 4.350 -0.000 0.000 0.250 26 T C 1.502 176.181 174.700 -0.034 0.000 1.060 26 T CA 0.597 62.667 62.100 -0.051 0.000 1.013 26 T CB 0.886 69.726 68.868 -0.047 0.000 0.982 26 T HN 0.373 nan 8.240 nan 0.000 0.508 27 G N 1.393 110.170 108.800 -0.038 0.000 2.234 27 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.260 27 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.260 27 G C -0.101 174.795 174.900 -0.006 0.000 0.987 27 G CA 0.264 45.351 45.100 -0.023 0.000 0.625 27 G HN 0.807 nan 8.290 nan 0.000 0.532 28 E N 0.647 120.851 120.200 0.007 0.000 2.415 28 E HA 0.340 4.690 4.350 -0.000 0.000 0.263 28 E C 0.284 176.921 176.600 0.062 0.000 0.995 28 E CA -0.192 56.233 56.400 0.042 0.000 0.915 28 E CB 0.560 30.296 29.700 0.060 0.000 0.951 28 E HN 0.176 nan 8.360 nan 0.000 0.449 29 V N 5.968 125.908 119.914 0.043 0.000 2.432 29 V HA 0.240 4.360 4.120 -0.000 0.000 0.275 29 V C 0.309 176.455 176.094 0.087 0.000 1.043 29 V CA -0.368 61.919 62.300 -0.022 0.000 0.925 29 V CB 0.909 32.623 31.823 -0.182 0.000 0.985 29 V HN 0.526 nan 8.190 nan 0.000 0.466 30 V N 2.167 122.140 119.914 0.098 0.000 3.074 30 V HA 1.035 5.155 4.120 -0.000 0.000 0.314 30 V C -0.105 176.130 176.094 0.235 0.000 1.117 30 V CA -1.021 61.393 62.300 0.191 0.000 1.014 30 V CB 2.027 33.941 31.823 0.151 0.000 1.057 30 V HN 0.998 nan 8.190 nan 0.000 0.438 31 A N 2.805 125.814 122.820 0.315 0.000 2.304 31 A HA 0.853 5.172 4.320 -0.000 0.000 0.323 31 A C -0.633 177.084 177.584 0.222 0.000 1.195 31 A CA -0.681 51.545 52.037 0.317 0.000 0.826 31 A CB 0.599 19.798 19.000 0.333 0.000 1.184 31 A HN 0.953 nan 8.150 nan 0.000 0.496 32 L N 2.488 123.823 121.223 0.186 0.000 2.282 32 L HA 0.452 4.792 4.340 -0.000 0.000 0.288 32 L C 0.412 177.446 176.870 0.273 0.000 1.033 32 L CA -0.432 54.514 54.840 0.177 0.000 0.807 32 L CB 1.549 43.687 42.059 0.132 0.000 1.209 32 L HN 0.695 nan 8.230 nan 0.000 0.423 33 K N 4.680 125.223 120.400 0.239 0.000 2.281 33 K HA 0.241 4.561 4.320 -0.000 0.000 0.272 33 K C -0.586 176.032 176.600 0.031 0.000 1.048 33 K CA -0.612 55.752 56.287 0.129 0.000 0.898 33 K CB 0.964 33.551 32.500 0.146 0.000 1.128 33 K HN 0.442 nan 8.250 nan 0.000 0.460 34 K N 5.699 126.095 120.400 -0.007 0.000 2.258 34 K HA 0.238 4.558 4.320 -0.000 0.000 0.284 34 K C -0.732 175.723 176.600 -0.241 0.000 1.051 34 K CA -0.377 55.749 56.287 -0.269 0.000 0.923 34 K CB 0.530 32.956 32.500 -0.123 0.000 1.046 34 K HN 0.556 nan 8.250 nan 0.000 0.474 35 I N 4.633 125.044 120.570 -0.265 0.000 2.378 35 I HA 0.329 4.499 4.170 -0.000 0.000 0.291 35 I C 0.230 176.289 176.117 -0.096 0.000 0.992 35 I CA -0.827 60.396 61.300 -0.128 0.000 1.154 35 I CB 1.776 39.766 38.000 -0.016 0.000 1.315 35 I HN 0.450 nan 8.210 nan 0.000 0.448 36 R N 5.616 126.095 120.500 -0.034 0.000 2.490 36 R HA 0.679 5.019 4.340 -0.000 0.000 0.278 36 R C -0.870 175.443 176.300 0.021 0.000 1.069 36 R CA -0.415 55.677 56.100 -0.014 0.000 1.080 36 R CB 0.952 31.253 30.300 0.001 0.000 1.030 36 R HN 0.500 nan 8.270 nan 0.000 0.491 37 L N 1.368 122.605 121.223 0.022 0.000 2.309 37 L HA 0.495 4.835 4.340 -0.000 0.000 0.261 37 L C -1.018 175.873 176.870 0.034 0.000 1.021 37 L CA -1.039 53.824 54.840 0.039 0.000 0.823 37 L CB 2.349 44.441 42.059 0.055 0.000 1.366 37 L HN 0.682 nan 8.230 nan 0.000 0.423 38 D N 0.086 120.508 120.400 0.036 0.000 2.855 38 D HA 0.458 5.098 4.640 -0.000 0.000 0.241 38 D C -0.395 175.922 176.300 0.030 0.000 1.277 38 D CA -0.361 53.656 54.000 0.029 0.000 0.918 38 D CB 1.516 42.331 40.800 0.025 0.000 1.462 38 D HN 0.601 nan 8.370 nan 0.000 0.559 39 T N -1.086 113.483 114.554 0.025 0.000 2.909 39 T HA 0.564 4.914 4.350 -0.000 0.000 0.289 39 T C 0.992 175.702 174.700 0.017 0.000 1.005 39 T CA 0.574 62.686 62.100 0.021 0.000 1.084 39 T CB 0.338 69.217 68.868 0.017 0.000 0.975 39 T HN 0.901 nan 8.240 nan 0.000 0.509 40 E N -0.263 119.946 120.200 0.015 0.000 4.342 40 E HA -0.077 4.273 4.350 -0.000 0.000 0.384 40 E C 0.813 177.422 176.600 0.014 0.000 0.603 40 E CA 2.152 58.560 56.400 0.014 0.000 1.479 40 E CB -2.692 27.016 29.700 0.013 0.000 1.846 40 E HN 1.607 nan 8.360 nan 0.000 0.361 41 T N -2.677 111.887 114.554 0.016 0.000 2.587 41 T HA 0.395 4.745 4.350 -0.000 0.000 0.217 41 T C 0.255 174.965 174.700 0.017 0.000 1.178 41 T CA -0.101 62.009 62.100 0.016 0.000 1.203 41 T CB -0.132 68.746 68.868 0.016 0.000 2.033 41 T HN 0.062 nan 8.240 nan 0.000 0.424 42 E N 1.090 121.301 120.200 0.018 0.000 2.474 42 E HA 0.426 4.776 4.350 -0.000 0.000 0.194 42 E C 1.123 177.736 176.600 0.023 0.000 1.041 42 E CA 1.038 57.449 56.400 0.018 0.000 0.874 42 E CB 0.167 29.874 29.700 0.013 0.000 0.914 42 E HN 0.913 nan 8.360 nan 0.000 0.498 43 G N 0.434 109.252 108.800 0.031 0.000 2.484 43 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.225 43 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.225 43 G C -0.270 174.660 174.900 0.050 0.000 1.250 43 G CA -0.328 44.797 45.100 0.043 0.000 0.926 43 G HN 0.043 nan 8.290 nan 0.000 0.581 44 V N 3.491 123.441 119.914 0.059 0.000 2.485 44 V HA 0.366 4.486 4.120 -0.000 0.000 0.287 44 V C -1.284 174.822 176.094 0.021 0.000 1.022 44 V CA -0.221 62.108 62.300 0.047 0.000 1.067 44 V CB 0.749 32.588 31.823 0.027 0.000 0.967 44 V HN 0.634 nan 8.190 nan 0.000 0.479 45 P HA 0.058 nan 4.420 nan 0.000 0.265 45 P C 0.973 178.240 177.300 -0.055 0.000 1.193 45 P CA 0.070 63.157 63.100 -0.022 0.000 0.765 45 P CB 0.589 32.271 31.700 -0.029 0.000 0.823 46 S N 0.765 116.426 115.700 -0.065 0.000 2.440 46 S HA -0.165 4.305 4.470 -0.000 0.000 0.238 46 S C 1.708 176.247 174.600 -0.101 0.000 1.010 46 S CA 1.831 59.993 58.200 -0.062 0.000 0.972 46 S CB -1.073 62.097 63.200 -0.049 0.000 0.774 46 S HN 0.474 nan 8.310 nan 0.000 0.501 47 T N 1.386 115.822 114.554 -0.196 0.000 2.894 47 T HA 0.308 4.658 4.350 -0.000 0.000 0.258 47 T C 2.088 176.606 174.700 -0.303 0.000 1.043 47 T CA 1.011 62.900 62.100 -0.351 0.000 1.141 47 T CB -0.613 67.888 68.868 -0.612 0.000 0.873 47 T HN 0.610 nan 8.240 nan 0.000 0.449 48 A N 0.837 123.551 122.820 -0.178 0.000 1.898 48 A HA 0.057 4.377 4.320 -0.000 0.000 0.216 48 A C 2.212 179.825 177.584 0.048 0.000 1.181 48 A CA 1.068 53.173 52.037 0.114 0.000 0.620 48 A CB -0.702 18.415 19.000 0.194 0.000 0.819 48 A HN 0.538 nan 8.150 nan 0.000 0.442 49 I N -0.759 119.806 120.570 -0.008 0.000 2.179 49 I HA -0.299 3.871 4.170 -0.000 0.000 0.242 49 I C 2.837 178.953 176.117 -0.000 0.000 1.088 49 I CA 1.478 62.769 61.300 -0.014 0.000 1.357 49 I CB -0.246 37.742 38.000 -0.020 0.000 1.051 49 I HN 0.313 nan 8.210 nan 0.000 0.409 50 R N 0.208 120.706 120.500 -0.004 0.000 2.080 50 R HA -0.248 4.092 4.340 -0.000 0.000 0.236 50 R C 2.247 178.582 176.300 0.057 0.000 1.137 50 R CA 1.942 58.051 56.100 0.015 0.000 0.943 50 R CB -0.481 29.819 30.300 -0.001 0.000 0.846 50 R HN 0.413 nan 8.270 nan 0.000 0.431 51 E N 0.962 121.217 120.200 0.091 0.000 2.049 51 E HA -0.224 4.126 4.350 -0.000 0.000 0.198 51 E C 1.956 178.634 176.600 0.129 0.000 1.007 51 E CA 1.529 58.036 56.400 0.178 0.000 0.809 51 E CB -0.074 29.802 29.700 0.293 0.000 0.749 51 E HN 0.287 nan 8.360 nan 0.000 0.450 52 I N 0.942 121.564 120.570 0.087 0.000 2.179 52 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 52 I C 2.633 178.753 176.117 0.004 0.000 1.088 52 I CA 1.370 62.688 61.300 0.031 0.000 1.357 52 I CB -0.348 37.648 38.000 -0.007 0.000 1.051 52 I HN 0.197 nan 8.210 nan 0.000 0.409 53 S N 1.130 116.833 115.700 0.005 0.000 2.402 53 S HA -0.063 4.407 4.470 -0.000 0.000 0.229 53 S C 1.957 176.552 174.600 -0.007 0.000 1.021 53 S CA 0.832 59.029 58.200 -0.003 0.000 0.974 53 S CB -0.704 62.495 63.200 -0.002 0.000 0.800 53 S HN 0.376 nan 8.310 nan 0.000 0.484 54 L N 0.113 121.335 121.223 -0.002 0.000 2.072 54 L HA 0.041 4.381 4.340 -0.000 0.000 0.205 54 L C 2.415 179.222 176.870 -0.106 0.000 1.079 54 L CA 0.497 55.324 54.840 -0.023 0.000 0.752 54 L CB -0.589 41.489 42.059 0.033 0.000 0.906 54 L HN 0.256 nan 8.230 nan 0.000 0.436 55 L N 0.231 121.379 121.223 -0.124 0.000 2.079 55 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 55 L C 2.602 179.425 176.870 -0.079 0.000 1.081 55 L CA 1.668 56.416 54.840 -0.154 0.000 0.752 55 L CB -0.896 41.139 42.059 -0.041 0.000 0.896 55 L HN 0.182 nan 8.230 nan 0.000 0.433 56 K N -0.179 120.195 120.400 -0.043 0.000 2.063 56 K HA -0.162 4.158 4.320 -0.000 0.000 0.208 56 K C 1.702 178.298 176.600 -0.007 0.000 1.048 56 K CA 1.166 57.440 56.287 -0.022 0.000 0.928 56 K CB -0.269 32.222 32.500 -0.014 0.000 0.713 56 K HN 0.474 nan 8.250 nan 0.000 0.442 57 E N 0.435 120.631 120.200 -0.007 0.000 2.427 57 E HA -0.033 4.317 4.350 -0.000 0.000 0.196 57 E C 0.758 177.380 176.600 0.037 0.000 1.028 57 E CA 0.413 56.826 56.400 0.022 0.000 0.864 57 E CB 0.122 29.834 29.700 0.021 0.000 0.813 57 E HN 0.278 nan 8.360 nan 0.000 0.514 58 L N 2.377 123.599 121.223 -0.003 0.000 2.719 58 L HA 0.222 4.562 4.340 -0.000 0.000 0.236 58 L C 0.141 177.008 176.870 -0.004 0.000 1.221 58 L CA -0.282 54.583 54.840 0.040 0.000 1.048 58 L CB 0.062 42.033 42.059 -0.147 0.000 1.364 58 L HN -0.071 nan 8.230 nan 0.000 0.447 59 N N 1.611 120.322 118.700 0.018 0.000 2.439 59 N HA 0.197 4.937 4.740 -0.000 0.000 0.249 59 N C -1.223 174.099 175.510 -0.314 0.000 1.003 59 N CA -0.218 52.776 53.050 -0.093 0.000 0.942 59 N CB 0.705 39.170 38.487 -0.036 0.000 1.115 59 N HN 0.441 nan 8.380 nan 0.000 0.505 60 H N 2.948 121.747 119.070 -0.452 0.000 3.112 60 H HA 0.280 4.836 4.556 -0.000 0.000 0.347 60 H C -2.189 172.946 175.328 -0.322 0.000 1.188 60 H CA -0.985 54.699 56.048 -0.608 0.000 1.240 60 H CB 1.913 31.093 29.762 -0.970 0.000 1.920 60 H HN 0.314 nan 8.280 nan 0.000 0.535 61 P HA -0.071 nan 4.420 nan 0.000 0.221 61 P C -0.133 177.109 177.300 -0.097 0.000 1.145 61 P CA 1.391 64.316 63.100 -0.293 0.000 0.795 61 P CB 0.202 31.688 31.700 -0.357 0.000 0.775 62 N N -1.380 117.396 118.700 0.126 0.000 2.214 62 N HA 0.208 4.948 4.740 -0.000 0.000 0.214 62 N C -0.169 175.383 175.510 0.070 0.000 1.132 62 N CA -0.126 52.991 53.050 0.112 0.000 0.856 62 N CB 0.222 38.779 38.487 0.118 0.000 1.020 62 N HN 0.121 nan 8.380 nan 0.000 0.509 63 I N 0.737 121.348 120.570 0.069 0.000 2.418 63 I HA 0.185 4.355 4.170 -0.000 0.000 0.287 63 I C 0.045 176.183 176.117 0.036 0.000 1.008 63 I CA -1.050 60.286 61.300 0.060 0.000 1.104 63 I CB 1.993 40.002 38.000 0.015 0.000 1.264 63 I HN -0.192 nan 8.210 nan 0.000 0.438 64 V N 6.906 126.854 119.914 0.056 0.000 2.790 64 V HA -0.127 3.993 4.120 -0.000 0.000 0.304 64 V C 0.428 176.603 176.094 0.134 0.000 1.142 64 V CA 0.704 63.036 62.300 0.053 0.000 1.282 64 V CB 0.581 32.378 31.823 -0.044 0.000 0.877 64 V HN 0.755 nan 8.190 nan 0.000 0.504 65 K N 5.733 126.234 120.400 0.168 0.000 2.211 65 K HA 0.435 4.755 4.320 -0.000 0.000 0.275 65 K C -0.778 175.961 176.600 0.231 0.000 1.024 65 K CA -0.811 55.562 56.287 0.143 0.000 0.887 65 K CB 1.185 33.729 32.500 0.073 0.000 1.084 65 K HN 0.639 nan 8.250 nan 0.000 0.463 66 L N 6.294 127.578 121.223 0.102 0.000 2.281 66 L HA 0.197 4.537 4.340 -0.000 0.000 0.285 66 L C 0.137 176.940 176.870 -0.112 0.000 1.074 66 L CA 0.278 55.026 54.840 -0.153 0.000 0.817 66 L CB 0.757 42.693 42.059 -0.205 0.000 1.168 66 L HN 0.849 nan 8.230 nan 0.000 0.434 67 L N 2.874 124.017 121.223 -0.134 0.000 2.298 67 L HA 0.360 4.700 4.340 -0.000 0.000 0.209 67 L C -0.060 176.783 176.870 -0.045 0.000 1.084 67 L CA 0.253 55.067 54.840 -0.044 0.000 0.816 67 L CB 0.048 42.115 42.059 0.015 0.000 0.967 67 L HN 0.641 nan 8.230 nan 0.000 0.460 68 D N -1.858 118.485 120.400 -0.095 0.000 2.685 68 D HA 0.298 4.938 4.640 -0.000 0.000 0.236 68 D C -1.496 174.752 176.300 -0.085 0.000 1.233 68 D CA -0.189 53.782 54.000 -0.048 0.000 0.760 68 D CB 2.621 43.438 40.800 0.028 0.000 1.410 68 D HN -0.362 nan 8.370 nan 0.000 0.439 69 V N 2.841 122.736 119.914 -0.032 0.000 2.378 69 V HA 0.482 4.602 4.120 -0.000 0.000 0.288 69 V C 0.126 176.259 176.094 0.066 0.000 1.016 69 V CA -0.576 61.717 62.300 -0.011 0.000 0.840 69 V CB 1.345 33.150 31.823 -0.031 0.000 0.994 69 V HN 0.426 nan 8.190 nan 0.000 0.431 70 I N 4.784 125.423 120.570 0.114 0.000 2.310 70 I HA 0.301 4.471 4.170 -0.000 0.000 0.287 70 I C 0.301 176.565 176.117 0.246 0.000 1.073 70 I CA -0.065 61.334 61.300 0.166 0.000 1.216 70 I CB 0.220 38.307 38.000 0.144 0.000 1.415 70 I HN 0.658 nan 8.210 nan 0.000 0.480 71 H N 6.449 125.570 119.070 0.083 0.000 2.741 71 H HA 0.256 4.812 4.556 -0.000 0.000 0.261 71 H C 0.228 175.596 175.328 0.067 0.000 1.365 71 H CA -0.637 55.453 56.048 0.070 0.000 1.266 71 H CB 0.534 30.324 29.762 0.046 0.000 1.485 71 H HN 0.649 nan 8.280 nan 0.000 0.529 72 T N -0.226 114.388 114.554 0.100 0.000 2.814 72 T HA -0.016 4.334 4.350 -0.000 0.000 0.284 72 T C 1.326 175.972 174.700 -0.090 0.000 0.998 72 T CA -0.675 61.420 62.100 -0.007 0.000 0.935 72 T CB 1.600 70.506 68.868 0.064 0.000 1.167 72 T HN 0.678 nan 8.240 nan 0.000 0.545 73 E N 0.937 121.099 120.200 -0.064 0.000 2.047 73 E HA -0.217 4.133 4.350 -0.000 0.000 0.191 73 E C 1.672 178.274 176.600 0.003 0.000 0.987 73 E CA 1.872 58.244 56.400 -0.047 0.000 0.799 73 E CB -0.378 29.304 29.700 -0.030 0.000 0.752 73 E HN 0.865 nan 8.360 nan 0.000 0.449 74 N N -0.377 118.337 118.700 0.024 0.000 2.333 74 N HA 0.000 4.740 4.740 -0.000 0.000 0.178 74 N C 0.362 175.899 175.510 0.044 0.000 1.018 74 N CA 0.323 53.395 53.050 0.036 0.000 0.882 74 N CB 0.243 38.754 38.487 0.039 0.000 0.984 74 N HN -0.122 nan 8.380 nan 0.000 0.434 75 K N -0.144 120.296 120.400 0.068 0.000 2.477 75 K HA 0.448 4.768 4.320 -0.000 0.000 0.255 75 K C -2.083 174.565 176.600 0.080 0.000 0.952 75 K CA -0.858 55.452 56.287 0.037 0.000 0.826 75 K CB 2.719 35.264 32.500 0.075 0.000 1.331 75 K HN -0.066 nan 8.250 nan 0.000 0.437 76 L N 2.811 124.011 121.223 -0.038 0.000 2.376 76 L HA 0.469 4.809 4.340 -0.000 0.000 0.275 76 L C -1.902 174.884 176.870 -0.140 0.000 0.987 76 L CA -0.266 54.595 54.840 0.035 0.000 0.828 76 L CB 0.865 42.960 42.059 0.060 0.000 1.249 76 L HN 0.523 nan 8.230 nan 0.000 0.409 77 Y N 5.124 125.441 120.300 0.028 0.000 2.352 77 Y HA 0.598 5.148 4.550 -0.000 0.000 0.339 77 Y C -0.401 175.462 175.900 -0.062 0.000 0.992 77 Y CA -0.792 57.298 58.100 -0.017 0.000 1.100 77 Y CB 1.722 40.156 38.460 -0.044 0.000 1.192 77 Y HN 0.359 nan 8.280 nan 0.000 0.458 78 L N 4.437 125.684 121.223 0.041 0.000 2.295 78 L HA 0.596 4.936 4.340 -0.000 0.000 0.285 78 L C -0.748 175.986 176.870 -0.227 0.000 1.035 78 L CA -1.164 53.583 54.840 -0.154 0.000 0.806 78 L CB 1.094 43.010 42.059 -0.238 0.000 1.214 78 L HN 0.296 nan 8.230 nan 0.000 0.426 79 V N 3.466 123.183 119.914 -0.327 0.000 2.370 79 V HA 0.431 4.550 4.120 -0.000 0.000 0.279 79 V C -0.270 175.618 176.094 -0.344 0.000 1.029 79 V CA -0.197 61.956 62.300 -0.244 0.000 0.870 79 V CB 1.082 32.830 31.823 -0.124 0.000 0.984 79 V HN 0.432 nan 8.190 nan 0.000 0.451 80 F N 2.076 122.046 119.950 0.033 0.000 2.538 80 F HA 0.463 4.990 4.527 -0.000 0.000 0.325 80 F C 0.779 176.625 175.800 0.078 0.000 1.066 80 F CA -1.001 57.028 58.000 0.048 0.000 0.946 80 F CB 1.549 40.573 39.000 0.040 0.000 1.199 80 F HN 0.642 nan 8.300 nan 0.000 0.473 81 E N 1.169 121.539 120.200 0.285 0.000 2.437 81 E HA -0.011 4.339 4.350 -0.000 0.000 0.263 81 E C -1.176 175.566 176.600 0.236 0.000 1.030 81 E CA -0.255 56.273 56.400 0.213 0.000 0.934 81 E CB 0.644 30.428 29.700 0.139 0.000 0.943 81 E HN 0.439 nan 8.360 nan 0.000 0.444 82 F N 3.015 123.019 119.950 0.090 0.000 2.410 82 F HA 0.401 4.928 4.527 -0.000 0.000 0.348 82 F C -1.076 174.755 175.800 0.052 0.000 1.106 82 F CA -0.662 57.382 58.000 0.072 0.000 1.163 82 F CB 0.593 39.637 39.000 0.073 0.000 1.129 82 F HN 0.398 nan 8.300 nan 0.000 0.516 83 L N 5.906 126.622 121.223 -0.845 0.000 2.354 83 L HA 0.281 4.621 4.340 -0.000 0.000 0.269 83 L C 1.340 177.633 176.870 -0.962 0.000 1.005 83 L CA -0.601 53.861 54.840 -0.630 0.000 0.819 83 L CB 1.677 43.525 42.059 -0.351 0.000 1.311 83 L HN 0.689 nan 8.230 nan 0.000 0.423 84 H N 1.880 120.649 119.070 -0.501 0.000 2.270 84 H HA -0.066 4.490 4.556 -0.000 0.000 0.299 84 H C -0.074 175.135 175.328 -0.199 0.000 1.077 84 H CA 1.903 57.798 56.048 -0.254 0.000 1.294 84 H CB 0.653 30.376 29.762 -0.064 0.000 1.371 84 H HN 0.710 nan 8.280 nan 0.000 0.491 85 Q N 0.858 120.434 119.800 -0.373 0.000 2.707 85 Q HA 0.235 4.575 4.340 -0.000 0.000 0.307 85 Q C -1.684 174.190 176.000 -0.209 0.000 0.934 85 Q CA -0.867 54.744 55.803 -0.320 0.000 0.753 85 Q CB 1.845 30.375 28.738 -0.347 0.000 1.478 85 Q HN 0.284 nan 8.270 nan 0.000 0.458 86 D N -0.037 120.271 120.400 -0.153 0.000 2.340 86 D HA 0.197 4.837 4.640 -0.000 0.000 0.251 86 D C 0.633 176.901 176.300 -0.054 0.000 1.080 86 D CA -0.805 53.118 54.000 -0.128 0.000 0.971 86 D CB 0.994 41.720 40.800 -0.124 0.000 1.137 86 D HN 0.499 nan 8.370 nan 0.000 0.475 87 L N 0.277 121.461 121.223 -0.065 0.000 2.191 87 L HA -0.074 4.266 4.340 -0.000 0.000 0.212 87 L C 2.066 178.997 176.870 0.101 0.000 1.103 87 L CA 1.694 56.555 54.840 0.035 0.000 0.769 87 L CB -0.687 41.348 42.059 -0.040 0.000 0.908 87 L HN 0.661 nan 8.230 nan 0.000 0.438 88 K N -0.515 119.904 120.400 0.033 0.000 2.025 88 K HA -0.202 4.117 4.320 -0.000 0.000 0.207 88 K C 2.134 178.767 176.600 0.055 0.000 1.049 88 K CA 1.398 57.710 56.287 0.043 0.000 0.933 88 K CB -0.087 32.419 32.500 0.011 0.000 0.714 88 K HN 0.279 nan 8.250 nan 0.000 0.438 89 K N -0.059 120.368 120.400 0.044 0.000 2.026 89 K HA -0.167 4.153 4.320 -0.000 0.000 0.208 89 K C 2.107 178.772 176.600 0.109 0.000 1.048 89 K CA 1.591 57.908 56.287 0.049 0.000 0.929 89 K CB -0.366 32.142 32.500 0.014 0.000 0.713 89 K HN 0.133 nan 8.250 nan 0.000 0.439 90 F N 1.973 121.925 119.950 0.004 0.000 2.065 90 F HA -0.267 4.259 4.527 -0.000 0.000 0.298 90 F C 2.257 178.094 175.800 0.061 0.000 1.112 90 F CA 1.677 59.707 58.000 0.051 0.000 1.212 90 F CB -0.347 38.704 39.000 0.085 0.000 0.975 90 F HN -0.034 nan 8.300 nan 0.000 0.476 91 M N -0.072 119.545 119.600 0.028 0.000 2.082 91 M HA -0.267 4.213 4.480 -0.000 0.000 0.258 91 M C 1.807 178.054 176.300 -0.088 0.000 1.069 91 M CA 2.110 57.373 55.300 -0.061 0.000 1.102 91 M CB -0.610 32.020 32.600 0.051 0.000 1.336 91 M HN 0.068 nan 8.290 nan 0.000 0.404 92 D N 0.338 120.718 120.400 -0.034 0.000 2.117 92 D HA -0.104 4.536 4.640 -0.000 0.000 0.197 92 D C 1.935 178.202 176.300 -0.054 0.000 0.987 92 D CA 1.662 55.644 54.000 -0.029 0.000 0.829 92 D CB -0.297 40.503 40.800 -0.001 0.000 0.961 92 D HN 0.379 nan 8.370 nan 0.000 0.460 93 A N 0.438 123.216 122.820 -0.070 0.000 2.015 93 A HA -0.060 4.260 4.320 -0.000 0.000 0.219 93 A C 1.725 179.237 177.584 -0.120 0.000 1.163 93 A CA 1.416 53.413 52.037 -0.066 0.000 0.646 93 A CB -0.083 18.905 19.000 -0.020 0.000 0.806 93 A HN 0.243 nan 8.150 nan 0.000 0.448 94 S N -1.355 114.212 115.700 -0.222 0.000 2.624 94 S HA 0.593 5.063 4.470 -0.000 0.000 0.246 94 S C 1.122 175.628 174.600 -0.157 0.000 1.072 94 S CA 0.247 58.311 58.200 -0.228 0.000 1.045 94 S CB 0.468 63.419 63.200 -0.415 0.000 0.851 94 S HN 0.624 nan 8.310 nan 0.000 0.480 95 A N 1.697 124.454 122.820 -0.106 0.000 1.968 95 A HA 0.226 4.546 4.320 -0.000 0.000 0.217 95 A C 1.908 179.455 177.584 -0.061 0.000 1.169 95 A CA 0.845 52.838 52.037 -0.074 0.000 0.638 95 A CB -0.468 18.502 19.000 -0.050 0.000 0.812 95 A HN 0.571 nan 8.150 nan 0.000 0.446 96 L N -0.587 120.603 121.223 -0.055 0.000 2.127 96 L HA -0.077 4.262 4.340 -0.000 0.000 0.203 96 L C 2.914 179.757 176.870 -0.046 0.000 1.080 96 L CA 1.646 56.459 54.840 -0.044 0.000 0.768 96 L CB -0.735 41.304 42.059 -0.033 0.000 0.924 96 L HN 0.562 nan 8.230 nan 0.000 0.444 97 T N -2.194 112.329 114.554 -0.052 0.000 2.857 97 T HA 0.235 4.585 4.350 -0.000 0.000 0.266 97 T C 1.075 175.742 174.700 -0.056 0.000 1.048 97 T CA 0.494 62.564 62.100 -0.049 0.000 1.139 97 T CB -0.301 68.541 68.868 -0.044 0.000 0.874 97 T HN 0.463 nan 8.240 nan 0.000 0.455 98 G N 1.012 109.768 108.800 -0.073 0.000 2.690 98 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.686 98 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.686 98 G C -0.773 174.087 174.900 -0.066 0.000 1.277 98 G CA -0.706 44.355 45.100 -0.065 0.000 0.799 98 G HN 0.613 nan 8.290 nan 0.000 0.613 99 I N 2.086 122.635 120.570 -0.035 0.000 2.342 99 I HA 0.280 4.450 4.170 -0.000 0.000 0.291 99 I C -1.698 174.444 176.117 0.041 0.000 1.010 99 I CA -1.889 59.426 61.300 0.024 0.000 1.308 99 I CB 1.446 39.517 38.000 0.118 0.000 1.400 99 I HN 0.219 nan 8.210 nan 0.000 0.488 100 P HA -0.074 nan 4.420 nan 0.000 0.264 100 P C 0.613 177.932 177.300 0.033 0.000 1.183 100 P CA -0.170 62.939 63.100 0.016 0.000 0.763 100 P CB 0.636 32.337 31.700 0.002 0.000 0.807 101 L N 7.342 128.587 121.223 0.036 0.000 2.079 101 L HA -0.097 4.243 4.340 -0.000 0.000 0.210 101 L C -0.941 175.950 176.870 0.035 0.000 1.081 101 L CA 2.360 57.242 54.840 0.070 0.000 0.752 101 L CB -1.879 40.229 42.059 0.081 0.000 0.896 101 L HN 0.389 nan 8.230 nan 0.000 0.433 102 P HA -0.152 nan 4.420 nan 0.000 0.220 102 P C 1.772 179.038 177.300 -0.056 0.000 1.148 102 P CA 1.105 64.177 63.100 -0.046 0.000 0.803 102 P CB -0.011 31.658 31.700 -0.051 0.000 0.782 103 L N -1.316 119.866 121.223 -0.068 0.000 2.202 103 L HA 0.072 4.412 4.340 -0.000 0.000 0.205 103 L C 2.088 178.839 176.870 -0.199 0.000 1.083 103 L CA 1.211 55.927 54.840 -0.206 0.000 0.790 103 L CB -0.819 41.102 42.059 -0.231 0.000 0.942 103 L HN -0.187 nan 8.230 nan 0.000 0.452 104 I N -0.127 120.460 120.570 0.028 0.000 2.163 104 I HA -0.352 3.818 4.170 -0.000 0.000 0.243 104 I C 2.555 178.830 176.117 0.263 0.000 1.085 104 I CA 1.737 63.164 61.300 0.212 0.000 1.347 104 I CB -0.485 37.699 38.000 0.308 0.000 1.044 104 I HN 0.307 nan 8.210 nan 0.000 0.408 105 K N 0.583 121.106 120.400 0.206 0.000 2.026 105 K HA -0.211 4.109 4.320 -0.000 0.000 0.208 105 K C 2.391 179.157 176.600 0.276 0.000 1.048 105 K CA 1.831 58.242 56.287 0.206 0.000 0.929 105 K CB -0.146 32.272 32.500 -0.137 0.000 0.713 105 K HN 0.143 nan 8.250 nan 0.000 0.439 106 S N -0.175 115.598 115.700 0.121 0.000 2.392 106 S HA -0.218 4.252 4.470 -0.000 0.000 0.225 106 S C 1.984 176.761 174.600 0.296 0.000 1.041 106 S CA 1.605 59.891 58.200 0.144 0.000 1.100 106 S CB -0.541 62.657 63.200 -0.004 0.000 1.029 106 S HN 0.386 nan 8.310 nan 0.000 0.424 107 Y N 1.109 121.490 120.300 0.135 0.000 2.151 107 Y HA -0.103 4.447 4.550 -0.000 0.000 0.284 107 Y C 2.391 178.348 175.900 0.095 0.000 1.166 107 Y CA 0.974 59.130 58.100 0.093 0.000 1.163 107 Y CB -1.325 37.188 38.460 0.089 0.000 0.974 107 Y HN 0.317 nan 8.280 nan 0.000 0.511 108 L N -0.967 120.451 121.223 0.326 0.000 2.056 108 L HA -0.195 4.145 4.340 -0.000 0.000 0.207 108 L C 2.279 179.249 176.870 0.166 0.000 1.078 108 L CA 1.404 56.372 54.840 0.213 0.000 0.749 108 L CB -1.109 41.026 42.059 0.127 0.000 0.901 108 L HN 0.114 nan 8.230 nan 0.000 0.433 109 F N 0.470 120.405 119.950 -0.024 0.000 2.065 109 F HA -0.304 4.223 4.527 -0.000 0.000 0.298 109 F C 2.491 178.150 175.800 -0.236 0.000 1.112 109 F CA 2.210 59.924 58.000 -0.477 0.000 1.212 109 F CB -0.498 38.252 39.000 -0.417 0.000 0.975 109 F HN 0.243 nan 8.300 nan 0.000 0.476 110 Q N -0.126 119.633 119.800 -0.068 0.000 2.167 110 Q HA -0.160 4.180 4.340 -0.000 0.000 0.202 110 Q C 2.352 178.277 176.000 -0.125 0.000 0.970 110 Q CA 1.642 57.374 55.803 -0.117 0.000 0.855 110 Q CB -0.251 28.508 28.738 0.037 0.000 0.911 110 Q HN 0.474 nan 8.270 nan 0.000 0.438 111 L N 0.047 121.218 121.223 -0.086 0.000 2.109 111 L HA -0.155 4.185 4.340 -0.000 0.000 0.207 111 L C 2.150 178.935 176.870 -0.141 0.000 1.086 111 L CA 0.743 55.520 54.840 -0.105 0.000 0.760 111 L CB -0.204 41.810 42.059 -0.075 0.000 0.910 111 L HN 0.246 nan 8.230 nan 0.000 0.437 112 L N -0.856 120.271 121.223 -0.160 0.000 2.201 112 L HA -0.196 4.144 4.340 -0.000 0.000 0.212 112 L C 2.624 179.358 176.870 -0.226 0.000 1.105 112 L CA 1.061 55.797 54.840 -0.173 0.000 0.775 112 L CB -0.305 41.655 42.059 -0.165 0.000 0.913 112 L HN 0.355 nan 8.230 nan 0.000 0.440 113 Q N -0.537 119.081 119.800 -0.303 0.000 2.049 113 Q HA -0.108 4.232 4.340 -0.000 0.000 0.198 113 Q C 2.336 178.144 176.000 -0.319 0.000 0.971 113 Q CA 1.334 56.978 55.803 -0.264 0.000 0.833 113 Q CB -0.393 28.196 28.738 -0.248 0.000 0.896 113 Q HN 0.574 nan 8.270 nan 0.000 0.434 114 G N 1.336 109.951 108.800 -0.309 0.000 2.476 114 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.218 114 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.218 114 G C 1.364 176.121 174.900 -0.240 0.000 1.164 114 G CA 0.753 45.625 45.100 -0.380 0.000 0.768 114 G HN 0.187 nan 8.290 nan 0.000 0.560 115 L N 1.293 122.390 121.223 -0.209 0.000 2.056 115 L HA 0.186 4.526 4.340 -0.000 0.000 0.207 115 L C 3.192 179.872 176.870 -0.317 0.000 1.078 115 L CA 1.899 56.569 54.840 -0.283 0.000 0.749 115 L CB -0.868 41.020 42.059 -0.285 0.000 0.901 115 L HN 0.270 nan 8.230 nan 0.000 0.433 116 A N -1.188 121.535 122.820 -0.162 0.000 1.908 116 A HA -0.305 4.015 4.320 -0.000 0.000 0.218 116 A C 2.296 179.911 177.584 0.051 0.000 1.181 116 A CA 2.042 54.062 52.037 -0.028 0.000 0.627 116 A CB -1.154 17.843 19.000 -0.006 0.000 0.818 116 A HN 0.468 nan 8.150 nan 0.000 0.445 117 F N 0.243 120.092 119.950 -0.169 0.000 2.102 117 F HA -0.242 4.285 4.527 -0.000 0.000 0.298 117 F C 2.621 178.419 175.800 -0.004 0.000 1.105 117 F CA 1.612 59.536 58.000 -0.127 0.000 1.239 117 F CB -0.651 38.075 39.000 -0.457 0.000 0.991 117 F HN 0.327 nan 8.300 nan 0.000 0.474 118 C N 0.120 119.492 119.300 0.120 0.000 2.386 118 C HA -0.276 4.184 4.460 -0.000 0.000 0.279 118 C C 2.774 177.946 174.990 0.302 0.000 1.208 118 C CA 1.568 60.695 59.018 0.181 0.000 1.747 118 C CB -1.573 26.279 27.740 0.187 0.000 2.046 118 C HN 0.522 nan 8.230 nan 0.000 0.453 119 H N 0.996 120.201 119.070 0.225 0.000 2.352 119 H HA -0.084 4.471 4.556 -0.000 0.000 0.299 119 H C 2.509 177.979 175.328 0.237 0.000 1.097 119 H CA 2.024 58.255 56.048 0.305 0.000 1.311 119 H CB -0.895 29.002 29.762 0.225 0.000 1.377 119 H HN 0.638 nan 8.280 nan 0.000 0.504 120 S N 0.076 115.915 115.700 0.232 0.000 2.561 120 S HA -0.070 4.400 4.470 -0.000 0.000 0.225 120 S C 0.716 175.210 174.600 -0.176 0.000 0.977 120 S CA 0.265 58.493 58.200 0.047 0.000 0.926 120 S CB -0.261 62.947 63.200 0.013 0.000 0.769 120 S HN 0.419 nan 8.310 nan 0.000 0.533 121 H N 1.850 120.808 119.070 -0.187 0.000 2.503 121 H HA 0.391 4.947 4.556 -0.000 0.000 0.296 121 H C 0.486 175.694 175.328 -0.200 0.000 1.097 121 H CA -0.068 55.842 56.048 -0.230 0.000 1.055 121 H CB 0.045 29.615 29.762 -0.321 0.000 1.580 121 H HN 0.479 nan 8.280 nan 0.000 0.546 122 R N -1.772 118.588 120.500 -0.234 0.000 3.502 122 R HA -0.158 4.182 4.340 -0.000 0.000 0.266 122 R C -1.517 174.570 176.300 -0.355 0.000 1.077 122 R CA 0.591 56.185 56.100 -0.843 0.000 0.718 122 R CB -3.269 26.462 30.300 -0.948 0.000 1.120 122 R HN 0.133 nan 8.270 nan 0.000 0.457 123 V N 1.111 121.185 119.914 0.266 0.000 2.459 123 V HA 0.473 4.593 4.120 -0.000 0.000 0.295 123 V C 0.647 177.127 176.094 0.643 0.000 1.029 123 V CA -0.895 61.657 62.300 0.420 0.000 0.874 123 V CB 1.818 33.832 31.823 0.317 0.000 0.985 123 V HN 0.293 nan 8.190 nan 0.000 0.438 124 L N 4.143 125.667 121.223 0.502 0.000 2.289 124 L HA 0.435 4.775 4.340 -0.000 0.000 0.285 124 L C 1.433 178.480 176.870 0.295 0.000 1.049 124 L CA -0.561 54.489 54.840 0.350 0.000 0.804 124 L CB 1.018 43.193 42.059 0.192 0.000 1.195 124 L HN 0.764 nan 8.230 nan 0.000 0.428 125 H N 4.735 123.921 119.070 0.193 0.000 2.307 125 H HA -0.016 4.540 4.556 -0.000 0.000 0.303 125 H C 0.769 176.066 175.328 -0.052 0.000 1.073 125 H CA 1.548 57.577 56.048 -0.033 0.000 1.338 125 H CB 0.516 30.174 29.762 -0.174 0.000 1.389 125 H HN 0.614 nan 8.280 nan 0.000 0.503 126 R N -0.327 120.278 120.500 0.176 0.000 3.994 126 R HA -0.189 4.151 4.340 -0.000 0.000 0.403 126 R C -0.559 175.797 176.300 0.094 0.000 1.126 126 R CA 1.101 57.258 56.100 0.096 0.000 1.143 126 R CB -1.613 28.715 30.300 0.047 0.000 1.695 126 R HN 0.340 nan 8.270 nan 0.000 0.555 127 D N 0.079 120.644 120.400 0.275 0.000 3.118 127 D HA 0.202 4.842 4.640 -0.000 0.000 0.352 127 D C -0.708 175.656 176.300 0.106 0.000 1.498 127 D CA -0.227 53.869 54.000 0.161 0.000 0.759 127 D CB 0.379 41.202 40.800 0.038 0.000 1.251 127 D HN 0.107 nan 8.370 nan 0.000 0.504 128 L N 2.203 123.404 121.223 -0.038 0.000 2.515 128 L HA 0.237 4.577 4.340 -0.000 0.000 0.281 128 L C 0.659 177.318 176.870 -0.352 0.000 1.131 128 L CA 0.372 55.037 54.840 -0.292 0.000 0.905 128 L CB -0.123 41.766 42.059 -0.284 0.000 1.246 128 L HN 0.046 nan 8.230 nan 0.000 0.463 129 K N 2.591 122.735 120.400 -0.426 0.000 2.444 129 K HA 0.572 4.892 4.320 -0.000 0.000 0.252 129 K C -2.618 173.721 176.600 -0.435 0.000 0.993 129 K CA -1.960 53.893 56.287 -0.724 0.000 0.847 129 K CB 1.768 33.960 32.500 -0.514 0.000 1.340 129 K HN -0.160 nan 8.250 nan 0.000 0.446 130 P HA -0.211 nan 4.420 nan 0.000 0.221 130 P C 0.729 177.946 177.300 -0.140 0.000 1.145 130 P CA 1.177 64.171 63.100 -0.177 0.000 0.795 130 P CB 0.124 31.787 31.700 -0.061 0.000 0.775 131 Q N -1.666 118.051 119.800 -0.138 0.000 2.435 131 Q HA 0.020 4.360 4.340 -0.000 0.000 0.207 131 Q C 0.632 176.551 176.000 -0.135 0.000 0.956 131 Q CA 0.945 56.679 55.803 -0.115 0.000 0.917 131 Q CB -0.704 27.978 28.738 -0.093 0.000 0.997 131 Q HN 0.289 nan 8.270 nan 0.000 0.497 132 N N 0.538 119.144 118.700 -0.158 0.000 2.230 132 N HA 0.248 4.987 4.740 -0.000 0.000 0.202 132 N C -0.551 174.849 175.510 -0.183 0.000 1.119 132 N CA 0.145 53.104 53.050 -0.152 0.000 0.851 132 N CB 0.717 39.132 38.487 -0.120 0.000 0.990 132 N HN 0.207 nan 8.380 nan 0.000 0.497 133 L N 1.294 122.400 121.223 -0.195 0.000 2.319 133 L HA 0.505 4.845 4.340 -0.000 0.000 0.281 133 L C -0.567 176.173 176.870 -0.216 0.000 1.005 133 L CA -0.540 54.172 54.840 -0.212 0.000 0.828 133 L CB 1.612 43.535 42.059 -0.225 0.000 1.227 133 L HN -0.259 nan 8.230 nan 0.000 0.415 134 L N 4.841 125.931 121.223 -0.221 0.000 2.334 134 L HA 0.693 5.033 4.340 -0.000 0.000 0.272 134 L C -0.217 176.497 176.870 -0.261 0.000 1.020 134 L CA -0.781 53.919 54.840 -0.232 0.000 0.812 134 L CB 2.053 43.975 42.059 -0.229 0.000 1.264 134 L HN 0.536 nan 8.230 nan 0.000 0.439 135 I N -0.749 119.668 120.570 -0.254 0.000 2.689 135 I HA 0.642 4.812 4.170 -0.000 0.000 0.299 135 I C -1.052 174.985 176.117 -0.132 0.000 1.059 135 I CA -0.717 60.432 61.300 -0.251 0.000 1.055 135 I CB 2.163 39.950 38.000 -0.354 0.000 1.243 135 I HN 0.649 nan 8.210 nan 0.000 0.425 136 N N 1.064 119.713 118.700 -0.085 0.000 2.592 136 N HA 0.352 5.092 4.740 -0.000 0.000 0.292 136 N C 0.678 176.171 175.510 -0.027 0.000 1.260 136 N CA -0.160 52.873 53.050 -0.029 0.000 0.910 136 N CB 0.679 39.148 38.487 -0.030 0.000 1.257 136 N HN 0.746 nan 8.380 nan 0.000 0.569 137 T N -3.734 110.783 114.554 -0.062 0.000 3.051 137 T HA -0.007 4.343 4.350 -0.000 0.000 0.269 137 T C 0.575 175.244 174.700 -0.052 0.000 1.127 137 T CA 0.901 62.938 62.100 -0.105 0.000 1.107 137 T CB -0.268 68.504 68.868 -0.159 0.000 0.898 137 T HN 0.527 nan 8.240 nan 0.000 0.517 138 E N 0.688 120.872 120.200 -0.026 0.000 2.474 138 E HA 0.261 4.611 4.350 -0.000 0.000 0.195 138 E C 1.485 178.090 176.600 0.010 0.000 1.039 138 E CA 0.447 56.841 56.400 -0.010 0.000 0.881 138 E CB 0.361 30.057 29.700 -0.007 0.000 0.970 138 E HN 0.722 nan 8.360 nan 0.000 0.486 139 G N 1.283 110.100 108.800 0.029 0.000 2.157 139 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.239 139 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.239 139 G C 0.398 175.397 174.900 0.165 0.000 0.982 139 G CA 0.133 45.282 45.100 0.081 0.000 0.650 139 G HN 0.439 nan 8.290 nan 0.000 0.527 140 A N -0.217 122.656 122.820 0.088 0.000 2.310 140 A HA 0.835 5.155 4.320 -0.000 0.000 0.299 140 A C -0.011 177.546 177.584 -0.044 0.000 1.147 140 A CA -0.091 51.974 52.037 0.046 0.000 0.818 140 A CB 0.977 19.973 19.000 -0.007 0.000 1.096 140 A HN 1.297 nan 8.150 nan 0.000 0.495 141 I N 1.056 121.561 120.570 -0.110 0.000 2.608 141 I HA 0.546 4.716 4.170 -0.000 0.000 0.295 141 I C -0.827 175.190 176.117 -0.166 0.000 1.049 141 I CA -0.641 60.489 61.300 -0.283 0.000 1.063 141 I CB 1.784 39.422 38.000 -0.603 0.000 1.248 141 I HN 0.683 nan 8.210 nan 0.000 0.424 142 K N 7.414 127.712 120.400 -0.171 0.000 2.422 142 K HA 0.511 4.831 4.320 -0.000 0.000 0.251 142 K C -1.369 175.169 176.600 -0.102 0.000 0.933 142 K CA -0.828 55.398 56.287 -0.102 0.000 0.798 142 K CB 2.429 34.884 32.500 -0.075 0.000 1.238 142 K HN 0.511 nan 8.250 nan 0.000 0.428 143 L N 2.243 123.441 121.223 -0.042 0.000 2.453 143 L HA 0.347 4.687 4.340 -0.000 0.000 0.272 143 L C 0.331 177.269 176.870 0.113 0.000 1.182 143 L CA 0.014 54.842 54.840 -0.019 0.000 0.858 143 L CB 0.497 42.597 42.059 0.068 0.000 1.120 143 L HN 0.791 nan 8.230 nan 0.000 0.474 144 A N 2.094 124.932 122.820 0.031 0.000 0.000 144 A HA 0.507 4.827 4.320 -0.000 0.000 0.000 144 A C -0.497 177.123 177.584 0.060 0.000 0.000 144 A CA -0.436 51.630 52.037 0.048 0.000 0.000 144 A CB 1.214 20.126 19.000 -0.147 0.000 0.000 144 A HN 0.764 nan 8.150 nan 0.000 0.000 145 D N -1.312 119.096 120.400 0.015 0.000 3.278 145 D HA -0.142 4.498 4.640 -0.000 0.000 0.233 145 D C -0.750 175.460 176.300 -0.149 0.000 1.149 145 D CA 0.609 54.609 54.000 -0.000 0.000 0.957 145 D CB -0.826 39.955 40.800 -0.032 0.000 0.913 145 D HN 0.433 nan 8.370 nan 0.000 0.409 146 F N 0.123 120.056 119.950 -0.029 0.000 2.664 146 F HA 0.272 4.799 4.527 -0.000 0.000 0.301 146 F C 2.275 178.044 175.800 -0.050 0.000 1.126 146 F CA 0.333 58.267 58.000 -0.110 0.000 1.373 146 F CB 0.448 39.448 39.000 -0.000 0.000 1.042 146 F HN 0.343 nan 8.300 nan 0.000 0.535 147 G N -0.131 108.736 108.800 0.113 0.000 2.432 147 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.219 147 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.219 147 G C 1.428 176.266 174.900 -0.103 0.000 1.135 147 G CA 0.648 45.779 45.100 0.051 0.000 0.767 147 G HN 0.191 nan 8.290 nan 0.000 0.550 148 L N 0.673 121.822 121.223 -0.124 0.000 2.607 148 L HA 0.492 4.832 4.340 -0.000 0.000 0.228 148 L C 1.653 178.455 176.870 -0.114 0.000 1.123 148 L CA -0.868 53.901 54.840 -0.120 0.000 0.890 148 L CB -0.697 41.297 42.059 -0.108 0.000 1.103 148 L HN 0.224 nan 8.230 nan 0.000 0.468 149 A N 0.492 123.233 122.820 -0.131 0.000 2.313 149 A HA 0.569 4.889 4.320 -0.000 0.000 0.261 149 A C 0.305 177.903 177.584 0.023 0.000 1.090 149 A CA -0.188 51.820 52.037 -0.049 0.000 0.807 149 A CB 0.438 19.471 19.000 0.056 0.000 1.055 149 A HN 0.306 nan 8.150 nan 0.000 0.492 150 R N -0.137 120.398 120.500 0.059 0.000 2.584 150 R HA 0.556 4.896 4.340 -0.000 0.000 0.276 150 R C -0.859 175.473 176.300 0.054 0.000 1.046 150 R CA 0.064 56.162 56.100 -0.003 0.000 0.906 150 R CB 1.510 31.742 30.300 -0.112 0.000 1.215 150 R HN 1.111 nan 8.270 nan 0.000 0.449 151 A N 4.815 127.639 122.820 0.008 0.000 2.404 151 A HA 0.450 4.770 4.320 -0.000 0.000 0.273 151 A C -0.476 177.095 177.584 -0.021 0.000 1.144 151 A CA -0.339 51.698 52.037 -0.001 0.000 0.806 151 A CB -0.367 18.612 19.000 -0.034 0.000 1.080 151 A HN 0.586 nan 8.150 nan 0.000 0.509 152 F N 1.645 121.555 119.950 -0.066 0.000 2.509 152 F HA 0.860 5.387 4.527 -0.000 0.000 0.334 152 F C 0.512 176.351 175.800 0.065 0.000 1.060 152 F CA -0.866 57.114 58.000 -0.033 0.000 0.997 152 F CB 0.867 39.883 39.000 0.026 0.000 1.271 152 F HN 0.605 nan 8.300 nan 0.000 0.488 153 G N -0.081 108.944 108.800 0.375 0.000 2.471 153 G HA2 0.574 4.534 3.960 -0.000 0.000 0.332 153 G HA3 0.574 4.534 3.960 -0.000 0.000 0.332 153 G C -1.883 173.150 174.900 0.221 0.000 1.176 153 G CA -1.027 44.182 45.100 0.182 0.000 0.949 153 G HN 0.674 nan 8.290 nan 0.000 0.488 154 V N 3.048 123.017 119.914 0.091 0.000 2.326 154 V HA 0.370 4.490 4.120 -0.000 0.000 0.281 154 V C -1.281 174.829 176.094 0.026 0.000 1.015 154 V CA -0.987 61.361 62.300 0.081 0.000 0.823 154 V CB 0.779 32.628 31.823 0.044 0.000 1.009 154 V HN 0.813 nan 8.190 nan 0.000 0.436 155 P HA 0.482 nan 4.420 nan 0.000 0.277 155 P C -0.334 176.957 177.300 -0.014 0.000 1.271 155 P CA -0.334 62.753 63.100 -0.022 0.000 0.795 155 P CB 1.145 32.779 31.700 -0.110 0.000 1.101 156 V N -1.832 118.047 119.914 -0.057 0.000 2.881 156 V HA 0.396 4.516 4.120 -0.000 0.000 0.303 156 V C 0.737 176.691 176.094 -0.233 0.000 1.070 156 V CA -0.635 61.638 62.300 -0.045 0.000 1.074 156 V CB 0.222 32.023 31.823 -0.037 0.000 1.012 156 V HN 0.487 nan 8.190 nan 0.000 0.482 157 R N 1.182 121.504 120.500 -0.297 0.000 2.517 157 R HA 0.468 4.808 4.340 -0.000 0.000 0.250 157 R C 0.106 176.073 176.300 -0.554 0.000 1.213 157 R CA -0.488 55.445 56.100 -0.279 0.000 1.146 157 R CB 0.678 30.855 30.300 -0.204 0.000 1.279 157 R HN 0.905 nan 8.270 nan 0.000 0.597 158 T N 1.446 115.804 114.554 -0.326 0.000 2.870 158 T HA 0.207 4.557 4.350 -0.000 0.000 0.300 158 T C -0.869 173.564 174.700 -0.445 0.000 0.989 158 T CA 0.397 62.258 62.100 -0.398 0.000 1.139 158 T CB 0.117 68.844 68.868 -0.235 0.000 0.920 158 T HN 0.195 nan 8.240 nan 0.000 0.537 162 E N 2.722 122.905 120.200 -0.029 0.000 2.443 162 E HA 0.170 4.520 4.350 -0.000 0.000 0.310 162 E C -0.521 176.019 176.600 -0.100 0.000 1.202 162 E CA 0.178 56.506 56.400 -0.119 0.000 1.301 162 E CB 0.484 30.165 29.700 -0.030 0.000 1.104 162 E HN 0.107 nan 8.360 nan 0.000 0.487 163 V N 0.956 120.770 119.914 -0.167 0.000 2.686 163 V HA 0.214 4.334 4.120 -0.000 0.000 0.306 163 V C -0.564 175.455 176.094 -0.125 0.000 1.065 163 V CA -0.860 61.368 62.300 -0.120 0.000 0.894 163 V CB 2.133 33.897 31.823 -0.098 0.000 1.004 163 V HN 0.352 nan 8.190 nan 0.000 0.424 164 V N 3.229 123.108 119.914 -0.058 0.000 3.424 164 V HA -0.164 3.956 4.120 -0.000 0.000 0.491 164 V C 0.275 176.385 176.094 0.028 0.000 0.682 164 V CA 0.264 62.566 62.300 0.004 0.000 2.038 164 V CB -1.203 30.638 31.823 0.030 0.000 2.479 164 V HN 1.024 nan 8.190 nan 0.000 0.504 165 T N 5.910 120.509 114.554 0.075 0.000 2.905 165 T HA 0.101 4.451 4.350 -0.000 0.000 0.299 165 T C 1.404 176.174 174.700 0.117 0.000 1.024 165 T CA 0.579 62.725 62.100 0.076 0.000 1.151 165 T CB 0.568 69.508 68.868 0.121 0.000 0.987 165 T HN 0.723 nan 8.240 nan 0.000 0.535 166 L N 2.786 124.025 121.223 0.027 0.000 2.034 166 L HA -0.178 4.162 4.340 -0.000 0.000 0.217 166 L C 1.885 178.871 176.870 0.194 0.000 1.077 166 L CA 2.001 56.886 54.840 0.076 0.000 0.769 166 L CB -0.257 41.846 42.059 0.073 0.000 0.890 166 L HN 0.794 nan 8.230 nan 0.000 0.435 167 W N -0.836 120.397 121.300 -0.112 0.000 2.525 167 W HA -0.146 4.514 4.660 -0.000 0.000 0.259 167 W C 1.814 178.064 176.519 -0.448 0.000 1.253 167 W CA 0.430 57.574 57.345 -0.336 0.000 1.262 167 W CB -0.859 28.235 29.460 -0.610 0.000 1.122 167 W HN 0.292 nan 8.180 nan 0.000 0.607 168 Y N -1.020 119.507 120.300 0.378 0.000 2.531 168 Y HA 0.272 4.822 4.550 -0.000 0.000 0.249 168 Y C 1.172 177.292 175.900 0.365 0.000 1.168 168 Y CA -0.763 57.557 58.100 0.368 0.000 1.226 168 Y CB -0.352 38.249 38.460 0.236 0.000 1.177 168 Y HN -0.343 nan 8.280 nan 0.000 0.527 169 R N 2.074 122.744 120.500 0.283 0.000 2.316 169 R HA 0.531 4.871 4.340 -0.000 0.000 0.314 169 R C 0.185 176.364 176.300 -0.201 0.000 1.069 169 R CA -0.220 55.919 56.100 0.065 0.000 0.959 169 R CB 0.390 30.687 30.300 -0.005 0.000 0.987 169 R HN 0.230 nan 8.270 nan 0.000 0.446 170 A N 6.510 129.085 122.820 -0.408 0.000 2.483 170 A HA 0.166 4.486 4.320 -0.000 0.000 0.238 170 A C -1.491 175.695 177.584 -0.664 0.000 1.070 170 A CA -1.181 50.274 52.037 -0.970 0.000 0.770 170 A CB 0.109 18.825 19.000 -0.473 0.000 1.008 170 A HN 0.743 nan 8.150 nan 0.000 0.497 171 P HA -0.201 nan 4.420 nan 0.000 0.220 171 P C 1.001 178.392 177.300 0.151 0.000 1.148 171 P CA 1.541 64.528 63.100 -0.189 0.000 0.803 171 P CB 0.078 31.807 31.700 0.047 0.000 0.782 172 E N 0.495 120.800 120.200 0.176 0.000 2.208 172 E HA -0.098 4.251 4.350 -0.000 0.000 0.193 172 E C 2.025 178.748 176.600 0.204 0.000 0.988 172 E CA 0.777 57.386 56.400 0.349 0.000 0.828 172 E CB -1.010 28.923 29.700 0.388 0.000 0.763 172 E HN 0.291 nan 8.360 nan 0.000 0.478 173 I N 1.211 121.833 120.570 0.087 0.000 2.193 173 I HA -0.222 3.948 4.170 -0.000 0.000 0.240 173 I C 2.722 178.966 176.117 0.211 0.000 1.084 173 I CA 0.735 62.107 61.300 0.120 0.000 1.365 173 I CB -0.358 37.597 38.000 -0.075 0.000 1.064 173 I HN -0.019 nan 8.210 nan 0.000 0.410 174 L N 0.387 121.658 121.223 0.079 0.000 2.089 174 L HA -0.243 4.097 4.340 -0.000 0.000 0.213 174 L C 2.171 179.126 176.870 0.142 0.000 1.079 174 L CA 1.499 56.384 54.840 0.075 0.000 0.758 174 L CB -0.481 41.557 42.059 -0.034 0.000 0.891 174 L HN 0.309 nan 8.230 nan 0.000 0.433 175 L N -0.596 120.727 121.223 0.166 0.000 2.611 175 L HA 0.162 4.502 4.340 -0.000 0.000 0.229 175 L C 1.303 178.228 176.870 0.093 0.000 1.137 175 L CA 0.399 55.342 54.840 0.172 0.000 0.901 175 L CB -0.218 41.957 42.059 0.192 0.000 1.098 175 L HN 0.476 nan 8.230 nan 0.000 0.456 176 G N -0.520 108.317 108.800 0.062 0.000 2.147 176 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.244 176 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.244 176 G C 0.404 175.234 174.900 -0.117 0.000 1.005 176 G CA 0.046 45.069 45.100 -0.130 0.000 0.713 176 G HN 0.345 nan 8.290 nan 0.000 0.515 177 C N 0.281 119.583 119.300 0.004 0.000 2.563 177 C HA 0.280 4.740 4.460 -0.000 0.000 0.411 177 C C 2.335 177.299 174.990 -0.042 0.000 1.386 177 C CA 1.058 60.090 59.018 0.022 0.000 1.703 177 C CB 0.478 28.311 27.740 0.156 0.000 2.596 177 C HN 0.620 nan 8.230 nan 0.000 0.605 178 K N 2.388 122.682 120.400 -0.177 0.000 2.062 178 K HA -0.036 4.284 4.320 -0.000 0.000 0.205 178 K C -0.377 175.875 176.600 -0.581 0.000 1.051 178 K CA 1.426 57.447 56.287 -0.444 0.000 0.941 178 K CB 0.024 32.133 32.500 -0.651 0.000 0.719 178 K HN 0.757 nan 8.250 nan 0.000 0.440 179 Y N -0.302 119.979 120.300 -0.033 0.000 2.429 179 Y HA 0.304 4.854 4.550 -0.000 0.000 0.342 179 Y C -0.502 175.428 175.900 0.050 0.000 1.004 179 Y CA -1.361 56.681 58.100 -0.098 0.000 1.075 179 Y CB 1.412 39.820 38.460 -0.087 0.000 1.214 179 Y HN 0.026 nan 8.280 nan 0.000 0.455 180 Y N -1.242 119.171 120.300 0.189 0.000 2.597 180 Y HA 0.838 5.388 4.550 -0.000 0.000 0.340 180 Y C -0.679 175.273 175.900 0.088 0.000 1.097 180 Y CA -1.223 56.958 58.100 0.136 0.000 1.037 180 Y CB 1.644 40.182 38.460 0.131 0.000 1.305 180 Y HN 0.560 nan 8.280 nan 0.000 0.463 181 S N -0.530 115.315 115.700 0.241 0.000 3.952 181 S HA 0.278 4.748 4.470 -0.000 0.000 0.293 181 S C 1.029 175.575 174.600 -0.090 0.000 1.090 181 S CA 0.083 58.261 58.200 -0.038 0.000 1.264 181 S CB 0.390 63.466 63.200 -0.207 0.000 1.393 181 S HN 1.122 nan 8.310 nan 0.000 0.757 182 T N 0.884 115.209 114.554 -0.382 0.000 2.849 182 T HA 0.007 4.357 4.350 -0.000 0.000 0.270 182 T C 1.754 176.367 174.700 -0.145 0.000 1.066 182 T CA 1.610 63.390 62.100 -0.535 0.000 1.130 182 T CB -0.946 67.403 68.868 -0.866 0.000 0.864 182 T HN 0.715 nan 8.240 nan 0.000 0.481 183 A N 1.659 124.465 122.820 -0.023 0.000 2.131 183 A HA 0.050 4.370 4.320 -0.000 0.000 0.220 183 A C 2.650 180.333 177.584 0.165 0.000 1.158 183 A CA 1.687 53.779 52.037 0.092 0.000 0.665 183 A CB -1.073 17.977 19.000 0.083 0.000 0.795 183 A HN 0.880 nan 8.150 nan 0.000 0.460 184 V N -2.734 117.260 119.914 0.134 0.000 2.591 184 V HA -0.121 3.999 4.120 -0.000 0.000 0.249 184 V C 1.639 177.860 176.094 0.212 0.000 1.053 184 V CA 2.119 64.504 62.300 0.141 0.000 1.068 184 V CB -0.618 31.206 31.823 0.001 0.000 0.689 184 V HN 0.352 nan 8.190 nan 0.000 0.462 185 D N 0.677 121.207 120.400 0.216 0.000 2.149 185 D HA -0.023 4.617 4.640 -0.000 0.000 0.201 185 D C 2.232 178.671 176.300 0.230 0.000 0.972 185 D CA 1.292 55.438 54.000 0.244 0.000 0.835 185 D CB -0.021 40.997 40.800 0.364 0.000 0.966 185 D HN 0.395 nan 8.370 nan 0.000 0.476 186 I N 0.527 121.249 120.570 0.253 0.000 2.179 186 I HA -0.233 3.937 4.170 -0.000 0.000 0.242 186 I C 2.431 178.673 176.117 0.209 0.000 1.088 186 I CA 0.747 62.170 61.300 0.204 0.000 1.357 186 I CB -1.154 36.961 38.000 0.192 0.000 1.051 186 I HN 0.271 nan 8.210 nan 0.000 0.409 187 W N 2.251 123.615 121.300 0.106 0.000 2.290 187 W HA -0.342 4.318 4.660 0.000 0.000 0.328 187 W C 2.678 179.294 176.519 0.162 0.000 1.272 187 W CA 2.567 59.984 57.345 0.121 0.000 1.262 187 W CB -0.480 29.041 29.460 0.102 0.000 1.151 187 W HN 0.153 nan 8.180 nan 0.000 0.473 188 S N 0.925 116.865 115.700 0.400 0.000 2.368 188 S HA -0.192 4.278 4.470 -0.000 0.000 0.225 188 S C 1.962 176.668 174.600 0.175 0.000 1.030 188 S CA 1.476 59.882 58.200 0.344 0.000 0.999 188 S CB -0.797 62.556 63.200 0.256 0.000 0.844 188 S HN 0.263 nan 8.310 nan 0.000 0.459 189 L N 1.067 122.351 121.223 0.103 0.000 2.083 189 L HA -0.087 4.253 4.340 -0.000 0.000 0.209 189 L C 2.780 179.699 176.870 0.081 0.000 1.083 189 L CA 1.288 56.164 54.840 0.061 0.000 0.752 189 L CB -1.344 40.740 42.059 0.041 0.000 0.899 189 L HN 0.453 nan 8.230 nan 0.000 0.433 190 G N -0.581 108.234 108.800 0.025 0.000 2.476 190 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.218 190 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.218 190 G C 1.652 176.498 174.900 -0.090 0.000 1.164 190 G CA 1.072 46.148 45.100 -0.039 0.000 0.768 190 G HN 0.405 nan 8.290 nan 0.000 0.560 191 C N 0.189 119.426 119.300 -0.105 0.000 2.432 191 C HA 0.018 4.478 4.460 -0.000 0.000 0.277 191 C C 2.877 177.918 174.990 0.086 0.000 1.249 191 C CA 0.657 59.651 59.018 -0.039 0.000 1.725 191 C CB -1.017 26.850 27.740 0.212 0.000 2.028 191 C HN 0.485 nan 8.230 nan 0.000 0.477 192 I N 0.031 120.706 120.570 0.174 0.000 2.226 192 I HA -0.194 3.976 4.170 -0.000 0.000 0.245 192 I C 2.414 178.634 176.117 0.170 0.000 1.100 192 I CA 1.409 62.802 61.300 0.155 0.000 1.374 192 I CB -0.574 37.464 38.000 0.063 0.000 1.057 192 I HN 0.242 nan 8.210 nan 0.000 0.413 193 F N 2.191 122.132 119.950 -0.015 0.000 2.063 193 F HA -0.328 4.199 4.527 -0.000 0.000 0.298 193 F C 2.433 178.189 175.800 -0.073 0.000 1.109 193 F CA 1.548 59.532 58.000 -0.026 0.000 1.212 193 F CB -0.939 38.020 39.000 -0.069 0.000 0.973 193 F HN 0.059 nan 8.300 nan 0.000 0.480 194 A N -0.201 122.467 122.820 -0.254 0.000 1.877 194 A HA -0.230 4.090 4.320 -0.000 0.000 0.216 194 A C 2.250 179.679 177.584 -0.260 0.000 1.186 194 A CA 1.623 53.399 52.037 -0.435 0.000 0.620 194 A CB -1.120 17.585 19.000 -0.492 0.000 0.822 194 A HN 0.551 nan 8.150 nan 0.000 0.443 195 E N -0.677 119.444 120.200 -0.132 0.000 2.130 195 E HA -0.233 4.117 4.350 -0.000 0.000 0.196 195 E C 2.036 178.629 176.600 -0.012 0.000 0.998 195 E CA 1.674 58.043 56.400 -0.052 0.000 0.806 195 E CB -0.200 29.542 29.700 0.069 0.000 0.738 195 E HN 0.664 nan 8.360 nan 0.000 0.459 196 M N -0.398 119.230 119.600 0.046 0.000 2.132 196 M HA -0.146 4.334 4.480 -0.000 0.000 0.263 196 M C 2.283 178.602 176.300 0.032 0.000 1.065 196 M CA 0.899 56.259 55.300 0.099 0.000 1.122 196 M CB 0.055 32.794 32.600 0.231 0.000 1.365 196 M HN 0.091 nan 8.290 nan 0.000 0.411 197 V N 0.230 120.114 119.914 -0.051 0.000 2.343 197 V HA -0.240 3.880 4.120 -0.000 0.000 0.247 197 V C 2.384 178.405 176.094 -0.122 0.000 1.051 197 V CA 2.362 64.592 62.300 -0.116 0.000 1.036 197 V CB -1.062 30.587 31.823 -0.290 0.000 0.654 197 V HN 0.657 nan 8.190 nan 0.000 0.451 198 T N -3.830 110.636 114.554 -0.147 0.000 3.001 198 T HA 0.292 4.642 4.350 -0.000 0.000 0.251 198 T C 1.377 176.011 174.700 -0.109 0.000 1.040 198 T CA 1.256 63.268 62.100 -0.146 0.000 0.985 198 T CB 0.652 69.400 68.868 -0.200 0.000 1.011 198 T HN 0.717 nan 8.240 nan 0.000 0.509 199 R N 0.945 121.396 120.500 -0.082 0.000 3.840 199 R HA -0.192 4.148 4.340 -0.000 0.000 0.464 199 R C 0.438 176.704 176.300 -0.056 0.000 0.986 199 R CA 1.778 57.844 56.100 -0.057 0.000 1.305 199 R CB -2.971 27.292 30.300 -0.061 0.000 1.950 199 R HN 1.040 nan 8.270 nan 0.000 0.526 200 R N -1.078 119.368 120.500 -0.091 0.000 2.807 200 R HA 0.874 5.214 4.340 -0.000 0.000 0.276 200 R C 0.298 176.510 176.300 -0.146 0.000 0.979 200 R CA -0.263 55.774 56.100 -0.104 0.000 0.928 200 R CB 1.993 32.214 30.300 -0.132 0.000 1.191 200 R HN 1.008 nan 8.270 nan 0.000 0.471 201 A N 2.468 125.196 122.820 -0.153 0.000 2.540 201 A HA 0.045 4.364 4.320 -0.000 0.000 0.239 201 A C 0.888 178.240 177.584 -0.386 0.000 1.061 201 A CA -0.509 51.398 52.037 -0.217 0.000 0.758 201 A CB 0.190 18.981 19.000 -0.349 0.000 0.991 201 A HN 0.801 nan 8.150 nan 0.000 0.502 202 L N 2.228 123.181 121.223 -0.450 0.000 2.005 202 L HA 0.096 4.436 4.340 -0.000 0.000 0.207 202 L C 0.267 176.641 176.870 -0.825 0.000 1.072 202 L CA 1.923 56.323 54.840 -0.733 0.000 0.744 202 L CB -0.368 41.096 42.059 -0.992 0.000 0.895 202 L HN 0.606 nan 8.230 nan 0.000 0.433 203 F N 0.998 120.737 119.950 -0.352 0.000 2.449 203 F HA 0.407 4.934 4.527 -0.000 0.000 0.344 203 F C -2.071 173.331 175.800 -0.663 0.000 1.180 203 F CA -2.816 54.968 58.000 -0.361 0.000 1.209 203 F CB 0.183 39.087 39.000 -0.160 0.000 1.440 203 F HN 0.039 nan 8.300 nan 0.000 0.526 204 P HA 0.168 nan 4.420 nan 0.000 0.214 204 P C 0.717 177.552 177.300 -0.776 0.000 1.826 204 P CA 0.159 62.259 63.100 -1.667 0.000 0.977 204 P CB 0.316 31.115 31.700 -1.503 0.000 1.930 205 G N 1.693 110.278 108.800 -0.358 0.000 2.664 205 G HA2 0.134 4.093 3.960 -0.000 0.000 0.242 205 G HA3 0.134 4.093 3.960 -0.000 0.000 0.242 205 G C 0.242 175.250 174.900 0.180 0.000 1.225 205 G CA -0.347 44.725 45.100 -0.047 0.000 0.849 205 G HN 0.317 nan 8.290 nan 0.000 0.581 206 D N -2.763 117.694 120.400 0.095 0.000 2.503 206 D HA 0.250 4.890 4.640 -0.000 0.000 0.218 206 D C 0.580 176.907 176.300 0.045 0.000 1.183 206 D CA 0.326 54.395 54.000 0.116 0.000 0.827 206 D CB 0.543 41.395 40.800 0.086 0.000 1.034 206 D HN 0.545 nan 8.370 nan 0.000 0.510 207 S N -1.442 114.261 115.700 0.006 0.000 2.611 207 S HA 0.262 4.732 4.470 -0.000 0.000 0.268 207 S C 0.319 174.880 174.600 -0.066 0.000 1.156 207 S CA -0.916 57.266 58.200 -0.031 0.000 0.817 207 S CB 1.301 64.468 63.200 -0.054 0.000 1.122 207 S HN -0.108 nan 8.310 nan 0.000 0.466 208 E N -0.122 120.033 120.200 -0.075 0.000 2.110 208 E HA -0.116 4.234 4.350 -0.000 0.000 0.193 208 E C 1.567 178.056 176.600 -0.186 0.000 0.988 208 E CA 1.382 57.724 56.400 -0.096 0.000 0.804 208 E CB -0.269 29.399 29.700 -0.054 0.000 0.745 208 E HN 0.540 nan 8.360 nan 0.000 0.458 209 I N 1.650 122.076 120.570 -0.240 0.000 2.353 209 I HA -0.201 3.969 4.170 -0.000 0.000 0.248 209 I C 1.874 177.620 176.117 -0.618 0.000 1.119 209 I CA 1.462 62.484 61.300 -0.464 0.000 1.417 209 I CB -0.108 37.629 38.000 -0.438 0.000 1.078 209 I HN -0.051 nan 8.210 nan 0.000 0.421 210 D N -0.557 119.622 120.400 -0.368 0.000 2.117 210 D HA -0.276 4.364 4.640 -0.000 0.000 0.197 210 D C 2.162 178.336 176.300 -0.209 0.000 0.987 210 D CA 1.242 55.089 54.000 -0.255 0.000 0.829 210 D CB -0.070 40.653 40.800 -0.129 0.000 0.961 210 D HN 0.334 nan 8.370 nan 0.000 0.460 211 Q N -0.004 119.683 119.800 -0.188 0.000 2.061 211 Q HA -0.097 4.243 4.340 -0.000 0.000 0.204 211 Q C 2.209 178.030 176.000 -0.298 0.000 0.984 211 Q CA 1.318 57.018 55.803 -0.173 0.000 0.846 211 Q CB -0.471 28.209 28.738 -0.097 0.000 0.902 211 Q HN 0.417 nan 8.270 nan 0.000 0.421 212 L N -0.764 120.222 121.223 -0.394 0.000 2.012 212 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 212 L C 2.071 178.490 176.870 -0.751 0.000 1.073 212 L CA 1.037 55.488 54.840 -0.649 0.000 0.748 212 L CB -0.405 41.201 42.059 -0.755 0.000 0.891 212 L HN 0.290 nan 8.230 nan 0.000 0.431 213 F N 0.178 119.737 119.950 -0.653 0.000 2.171 213 F HA -0.166 4.361 4.527 -0.000 0.000 0.300 213 F C 2.696 178.256 175.800 -0.400 0.000 1.090 213 F CA 1.075 58.837 58.000 -0.397 0.000 1.293 213 F CB -0.940 37.983 39.000 -0.129 0.000 1.013 213 F HN -0.008 nan 8.300 nan 0.000 0.486 214 R N 0.056 120.470 120.500 -0.143 0.000 2.105 214 R HA -0.150 4.190 4.340 -0.000 0.000 0.239 214 R C 2.241 178.457 176.300 -0.139 0.000 1.135 214 R CA 1.428 57.453 56.100 -0.126 0.000 0.967 214 R CB -0.475 29.798 30.300 -0.045 0.000 0.861 214 R HN 0.269 nan 8.270 nan 0.000 0.442 215 I N -0.273 120.071 120.570 -0.377 0.000 2.163 215 I HA -0.259 3.911 4.170 -0.000 0.000 0.240 215 I C 1.683 177.894 176.117 0.157 0.000 1.081 215 I CA 1.039 62.065 61.300 -0.458 0.000 1.353 215 I CB -0.292 37.428 38.000 -0.466 0.000 1.054 215 I HN 0.035 nan 8.210 nan 0.000 0.407 216 F N 1.350 121.350 119.950 0.084 0.000 2.154 216 F HA -0.194 4.333 4.527 -0.000 0.000 0.301 216 F C 2.660 178.507 175.800 0.078 0.000 1.087 216 F CA 1.303 59.425 58.000 0.204 0.000 1.274 216 F CB -1.225 37.956 39.000 0.301 0.000 1.009 216 F HN 0.030 nan 8.300 nan 0.000 0.485 217 R N -0.818 119.631 120.500 -0.085 0.000 2.115 217 R HA -0.077 4.263 4.340 -0.000 0.000 0.226 217 R C 2.045 178.305 176.300 -0.066 0.000 1.100 217 R CA 1.654 57.517 56.100 -0.394 0.000 0.980 217 R CB -0.494 29.378 30.300 -0.715 0.000 0.875 217 R HN 0.230 nan 8.270 nan 0.000 0.445 218 T N 0.722 115.326 114.554 0.085 0.000 2.852 218 T HA 0.075 4.425 4.350 -0.000 0.000 0.256 218 T C 1.603 176.440 174.700 0.228 0.000 1.038 218 T CA 0.727 62.920 62.100 0.155 0.000 1.141 218 T CB 0.145 69.174 68.868 0.267 0.000 0.869 218 T HN 0.104 nan 8.240 nan 0.000 0.439 219 L N 0.478 121.884 121.223 0.306 0.000 2.607 219 L HA 0.394 4.734 4.340 -0.000 0.000 0.228 219 L C 1.143 178.242 176.870 0.382 0.000 1.123 219 L CA -0.300 54.732 54.840 0.320 0.000 0.890 219 L CB -0.418 41.767 42.059 0.211 0.000 1.103 219 L HN 0.426 nan 8.230 nan 0.000 0.468 220 G N 0.294 109.311 108.800 0.361 0.000 2.705 220 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.686 220 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.686 220 G C -0.321 174.738 174.900 0.264 0.000 1.285 220 G CA -0.830 44.453 45.100 0.305 0.000 0.800 220 G HN -0.054 nan 8.290 nan 0.000 0.611 221 T N 4.515 119.099 114.554 0.050 0.000 2.794 221 T HA 0.553 4.903 4.350 -0.000 0.000 0.296 221 T C -1.424 173.045 174.700 -0.386 0.000 0.949 221 T CA -0.099 61.755 62.100 -0.409 0.000 1.101 221 T CB 1.355 70.008 68.868 -0.358 0.000 0.905 221 T HN 0.647 nan 8.240 nan 0.000 0.516 222 P HA 0.341 nan 4.420 nan 0.000 0.278 222 P C -0.994 176.179 177.300 -0.212 0.000 1.238 222 P CA -0.474 62.364 63.100 -0.437 0.000 0.794 222 P CB 0.898 32.215 31.700 -0.640 0.000 0.955 223 D N -0.168 120.171 120.400 -0.102 0.000 2.687 223 D HA 0.188 4.828 4.640 -0.000 0.000 0.264 223 D C 0.890 177.151 176.300 -0.064 0.000 1.091 223 D CA -0.625 53.321 54.000 -0.090 0.000 1.123 223 D CB 0.293 41.061 40.800 -0.053 0.000 1.407 223 D HN 0.098 nan 8.370 nan 0.000 0.591 224 E N -0.404 119.747 120.200 -0.083 0.000 2.153 224 E HA -0.083 4.267 4.350 -0.000 0.000 0.194 224 E C 2.029 178.641 176.600 0.020 0.000 0.988 224 E CA 0.679 57.045 56.400 -0.057 0.000 0.811 224 E CB -0.222 29.434 29.700 -0.074 0.000 0.746 224 E HN 0.359 nan 8.360 nan 0.000 0.466 225 V N 0.893 120.824 119.914 0.028 0.000 2.237 225 V HA -0.217 3.903 4.120 -0.000 0.000 0.245 225 V C 2.567 178.725 176.094 0.107 0.000 1.046 225 V CA 1.462 63.796 62.300 0.056 0.000 1.007 225 V CB -0.612 31.235 31.823 0.040 0.000 0.638 225 V HN 0.066 nan 8.190 nan 0.000 0.445 226 V N -2.011 117.975 119.914 0.120 0.000 2.490 226 V HA -0.169 3.951 4.120 -0.000 0.000 0.250 226 V C 0.763 177.044 176.094 0.313 0.000 1.061 226 V CA 1.366 63.775 62.300 0.182 0.000 1.064 226 V CB -0.264 31.651 31.823 0.152 0.000 0.670 226 V HN 0.743 nan 8.190 nan 0.000 0.461 227 W N 1.126 122.454 121.300 0.047 0.000 2.362 227 W HA 0.422 5.082 4.660 0.000 0.000 0.286 227 W C -3.197 173.324 176.519 0.002 0.000 1.036 227 W CA -3.420 53.962 57.345 0.062 0.000 1.236 227 W CB 0.650 30.138 29.460 0.047 0.000 1.142 227 W HN 0.039 nan 8.180 nan 0.000 0.317 228 P HA 0.175 nan 4.420 nan 0.000 0.258 228 P C 0.916 178.206 177.300 -0.016 0.000 1.172 228 P CA 2.815 65.977 63.100 0.104 0.000 0.762 228 P CB 0.492 32.272 31.700 0.134 0.000 0.764 229 G N 1.777 110.483 108.800 -0.157 0.000 2.213 229 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.236 229 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.236 229 G C 0.922 175.533 174.900 -0.481 0.000 0.991 229 G CA 0.187 45.137 45.100 -0.250 0.000 0.629 229 G HN 0.384 nan 8.290 nan 0.000 0.517 230 V N 0.410 119.898 119.914 -0.710 0.000 2.282 230 V HA -0.147 3.973 4.120 -0.000 0.000 0.249 230 V C 2.988 178.516 176.094 -0.943 0.000 1.057 230 V CA 3.186 64.920 62.300 -0.944 0.000 1.032 230 V CB -1.909 29.404 31.823 -0.851 0.000 0.645 230 V HN 1.056 nan 8.190 nan 0.000 0.447 231 T N -1.761 112.236 114.554 -0.928 0.000 3.163 231 T HA -0.047 4.302 4.350 -0.000 0.000 0.260 231 T C 1.569 175.931 174.700 -0.563 0.000 1.156 231 T CA 1.153 62.532 62.100 -1.202 0.000 1.072 231 T CB -0.209 68.263 68.868 -0.660 0.000 0.937 231 T HN 0.643 nan 8.240 nan 0.000 0.528 232 S N -0.190 115.264 115.700 -0.409 0.000 2.554 232 S HA 0.404 4.874 4.470 -0.000 0.000 0.226 232 S C 0.477 174.974 174.600 -0.172 0.000 0.980 232 S CA -0.882 57.187 58.200 -0.219 0.000 0.939 232 S CB -0.507 62.585 63.200 -0.180 0.000 0.832 232 S HN 0.455 nan 8.310 nan 0.000 0.486 233 M N 1.856 121.337 119.600 -0.198 0.000 2.274 233 M HA 0.334 4.814 4.480 -0.000 0.000 0.344 233 M C -1.703 174.587 176.300 -0.017 0.000 1.161 233 M CA -2.095 53.135 55.300 -0.118 0.000 1.126 233 M CB 0.959 33.457 32.600 -0.169 0.000 1.522 233 M HN -0.037 nan 8.290 nan 0.000 0.461 234 P HA -0.165 nan 4.420 nan 0.000 0.215 234 P C 0.140 177.443 177.300 0.005 0.000 1.157 234 P CA 1.434 64.517 63.100 -0.028 0.000 0.874 234 P CB 0.190 31.852 31.700 -0.064 0.000 0.790 235 D N -3.234 117.195 120.400 0.048 0.000 2.368 235 D HA 0.030 4.670 4.640 -0.000 0.000 0.218 235 D C 0.175 176.566 176.300 0.152 0.000 1.112 235 D CA -0.224 53.826 54.000 0.083 0.000 0.834 235 D CB -0.397 40.464 40.800 0.100 0.000 0.953 235 D HN 0.223 nan 8.370 nan 0.000 0.505 236 Y N 1.968 122.273 120.300 0.008 0.000 2.425 236 Y HA 0.155 4.705 4.550 -0.000 0.000 0.331 236 Y C -0.113 175.555 175.900 -0.388 0.000 1.157 236 Y CA 0.061 58.124 58.100 -0.062 0.000 1.372 236 Y CB 0.495 38.911 38.460 -0.074 0.000 1.253 236 Y HN -0.366 nan 8.280 nan 0.000 0.536 237 K N 7.902 127.244 120.400 -1.763 0.000 2.426 237 K HA 0.276 4.596 4.320 -0.000 0.000 0.254 237 K C -2.154 173.635 176.600 -1.352 0.000 0.936 237 K CA -1.872 53.650 56.287 -1.275 0.000 0.801 237 K CB 1.811 33.645 32.500 -1.110 0.000 1.139 237 K HN 0.381 nan 8.250 nan 0.000 0.424 238 P HA -0.130 nan 4.420 nan 0.000 0.239 238 P C 0.400 177.544 177.300 -0.260 0.000 1.184 238 P CA 0.831 63.761 63.100 -0.283 0.000 0.760 238 P CB 0.196 31.875 31.700 -0.035 0.000 0.884 239 S N -2.261 113.246 115.700 -0.321 0.000 2.558 239 S HA 0.047 4.517 4.470 -0.000 0.000 0.217 239 S C 0.691 175.261 174.600 -0.051 0.000 0.975 239 S CA -0.511 57.594 58.200 -0.157 0.000 0.912 239 S CB -0.949 62.184 63.200 -0.112 0.000 0.776 239 S HN -0.187 nan 8.310 nan 0.000 0.526 240 F N 3.915 123.767 119.950 -0.164 0.000 2.604 240 F HA 0.229 4.756 4.527 -0.000 0.000 0.390 240 F C -2.057 173.537 175.800 -0.342 0.000 1.053 240 F CA -2.287 55.629 58.000 -0.141 0.000 1.256 240 F CB -0.888 38.072 39.000 -0.068 0.000 0.996 240 F HN 0.092 nan 8.300 nan 0.000 0.564 241 P HA -0.007 nan 4.420 nan 0.000 0.264 241 P C -0.702 176.128 177.300 -0.784 0.000 1.183 241 P CA 0.125 62.710 63.100 -0.858 0.000 0.763 241 P CB 0.337 30.995 31.700 -1.737 0.000 0.807 242 K N 3.369 123.427 120.400 -0.570 0.000 2.257 242 K HA 0.193 4.513 4.320 -0.000 0.000 0.270 242 K C -0.353 176.067 176.600 -0.301 0.000 1.098 242 K CA -0.289 55.797 56.287 -0.334 0.000 0.943 242 K CB 0.560 32.946 32.500 -0.189 0.000 1.316 242 K HN 0.484 nan 8.250 nan 0.000 0.447 243 W N 1.093 122.357 121.300 -0.060 0.000 2.359 243 W HA 0.408 5.068 4.660 -0.000 0.000 0.344 243 W C 0.462 176.984 176.519 0.006 0.000 1.170 243 W CA -1.000 56.335 57.345 -0.016 0.000 1.296 243 W CB 1.137 30.605 29.460 0.013 0.000 1.197 243 W HN 0.443 nan 8.180 nan 0.000 0.618 244 A N 2.246 125.229 122.820 0.271 0.000 2.286 244 A HA 0.496 4.816 4.320 -0.000 0.000 0.286 244 A C 0.088 177.777 177.584 0.176 0.000 1.097 244 A CA -0.726 51.412 52.037 0.169 0.000 0.821 244 A CB 0.485 19.557 19.000 0.120 0.000 1.076 244 A HN 0.654 nan 8.150 nan 0.000 0.490 245 R N 1.049 121.636 120.500 0.145 0.000 2.401 245 R HA 0.117 4.457 4.340 -0.000 0.000 0.299 245 R C -0.249 176.128 176.300 0.127 0.000 1.064 245 R CA 0.117 56.307 56.100 0.150 0.000 1.000 245 R CB 0.168 30.543 30.300 0.124 0.000 0.973 245 R HN 0.823 nan 8.270 nan 0.000 0.438 246 Q N 2.353 122.236 119.800 0.139 0.000 2.352 246 Q HA -0.019 4.321 4.340 -0.000 0.000 0.260 246 Q C -0.786 175.313 176.000 0.165 0.000 0.976 246 Q CA 0.011 55.882 55.803 0.113 0.000 0.881 246 Q CB 1.027 29.807 28.738 0.069 0.000 1.235 246 Q HN 0.525 nan 8.270 nan 0.000 0.419 247 D N 0.964 121.437 120.400 0.122 0.000 2.390 247 D HA 0.006 4.646 4.640 -0.000 0.000 0.249 247 D C 0.034 176.463 176.300 0.214 0.000 1.144 247 D CA 0.342 54.427 54.000 0.141 0.000 0.880 247 D CB 0.492 41.336 40.800 0.074 0.000 1.182 247 D HN 0.455 nan 8.370 nan 0.000 0.451 248 F N 1.218 121.137 119.950 -0.053 0.000 2.269 248 F HA -0.211 4.316 4.527 -0.000 0.000 0.301 248 F C 2.625 178.373 175.800 -0.086 0.000 1.082 248 F CA 0.651 58.601 58.000 -0.084 0.000 1.360 248 F CB 0.105 39.049 39.000 -0.094 0.000 1.041 248 F HN 0.441 nan 8.300 nan 0.000 0.512 249 S N 0.181 115.944 115.700 0.105 0.000 2.419 249 S HA -0.224 4.246 4.470 -0.000 0.000 0.235 249 S C 1.712 176.297 174.600 -0.024 0.000 1.019 249 S CA 1.201 59.416 58.200 0.025 0.000 0.982 249 S CB -0.327 62.888 63.200 0.025 0.000 0.789 249 S HN 0.424 nan 8.310 nan 0.000 0.490 250 K N 0.261 120.647 120.400 -0.024 0.000 2.128 250 K HA 0.213 4.533 4.320 -0.000 0.000 0.202 250 K C 2.125 178.650 176.600 -0.125 0.000 1.050 250 K CA 0.869 57.121 56.287 -0.059 0.000 0.966 250 K CB -0.272 32.208 32.500 -0.033 0.000 0.759 250 K HN 0.222 nan 8.250 nan 0.000 0.454 251 V N 0.804 120.614 119.914 -0.174 0.000 2.343 251 V HA -0.117 4.003 4.120 -0.000 0.000 0.247 251 V C 1.157 177.018 176.094 -0.389 0.000 1.051 251 V CA 1.229 63.332 62.300 -0.328 0.000 1.036 251 V CB 0.159 31.649 31.823 -0.555 0.000 0.654 251 V HN 0.085 nan 8.190 nan 0.000 0.451 252 V N 0.785 120.478 119.914 -0.369 0.000 2.554 252 V HA 0.301 4.421 4.120 -0.000 0.000 0.258 252 V C -1.842 174.121 176.094 -0.218 0.000 0.919 252 V CA -0.954 61.136 62.300 -0.350 0.000 0.910 252 V CB 1.445 32.959 31.823 -0.513 0.000 1.100 252 V HN 0.303 nan 8.190 nan 0.000 0.491 253 P HA -0.076 nan 4.420 nan 0.000 0.215 253 P C -1.329 175.922 177.300 -0.081 0.000 1.157 253 P CA 1.594 64.634 63.100 -0.099 0.000 0.874 253 P CB -0.648 31.000 31.700 -0.087 0.000 0.790 254 P HA -0.052 nan 4.420 nan 0.000 0.226 254 P C 0.126 177.404 177.300 -0.037 0.000 1.146 254 P CA 0.675 63.739 63.100 -0.058 0.000 0.773 254 P CB -0.154 31.508 31.700 -0.063 0.000 0.772 255 L N 1.440 122.625 121.223 -0.063 0.000 2.292 255 L HA 0.210 4.550 4.340 -0.000 0.000 0.284 255 L C 0.605 177.488 176.870 0.021 0.000 1.065 255 L CA -0.844 53.977 54.840 -0.030 0.000 0.806 255 L CB 0.304 42.278 42.059 -0.142 0.000 1.175 255 L HN -0.064 nan 8.230 nan 0.000 0.431 256 D N 2.651 123.100 120.400 0.082 0.000 2.393 256 D HA -0.066 4.573 4.640 -0.000 0.000 0.246 256 D C 0.623 176.978 176.300 0.092 0.000 1.275 256 D CA -0.186 53.866 54.000 0.087 0.000 0.979 256 D CB 0.465 41.329 40.800 0.107 0.000 1.101 256 D HN 0.691 nan 8.370 nan 0.000 0.505 257 E N -0.667 119.584 120.200 0.085 0.000 2.110 257 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 257 E C 1.074 177.744 176.600 0.117 0.000 0.988 257 E CA 1.142 57.590 56.400 0.079 0.000 0.804 257 E CB 0.111 29.846 29.700 0.059 0.000 0.745 257 E HN 0.352 nan 8.360 nan 0.000 0.458 258 D N -0.567 119.939 120.400 0.178 0.000 2.123 258 D HA -0.086 4.554 4.640 -0.000 0.000 0.200 258 D C 1.840 178.272 176.300 0.220 0.000 0.976 258 D CA 1.257 55.437 54.000 0.300 0.000 0.831 258 D CB -0.514 40.496 40.800 0.351 0.000 0.974 258 D HN 0.337 nan 8.370 nan 0.000 0.469 259 G N 0.712 109.584 108.800 0.120 0.000 2.422 259 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.218 259 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.218 259 G C 1.702 176.508 174.900 -0.157 0.000 1.146 259 G CA 0.248 45.151 45.100 -0.327 0.000 0.769 259 G HN 0.228 nan 8.290 nan 0.000 0.547 260 R N 0.208 120.701 120.500 -0.012 0.000 2.153 260 R HA 0.070 4.410 4.340 -0.000 0.000 0.218 260 R C 2.780 179.104 176.300 0.041 0.000 1.072 260 R CA 0.977 57.133 56.100 0.095 0.000 0.990 260 R CB -0.299 30.089 30.300 0.147 0.000 0.889 260 R HN 0.373 nan 8.270 nan 0.000 0.452 261 S N 1.142 116.856 115.700 0.023 0.000 2.368 261 S HA -0.102 4.368 4.470 -0.000 0.000 0.224 261 S C 1.857 176.435 174.600 -0.037 0.000 1.029 261 S CA 0.875 59.104 58.200 0.049 0.000 0.988 261 S CB -0.067 63.279 63.200 0.243 0.000 0.838 261 S HN 0.204 nan 8.310 nan 0.000 0.462 262 L N 1.370 122.423 121.223 -0.283 0.000 2.027 262 L HA 0.137 4.477 4.340 -0.000 0.000 0.206 262 L C 2.154 178.950 176.870 -0.123 0.000 1.074 262 L CA 1.638 56.199 54.840 -0.465 0.000 0.745 262 L CB -0.961 40.609 42.059 -0.815 0.000 0.898 262 L HN 0.430 nan 8.230 nan 0.000 0.433 263 L N -0.477 120.753 121.223 0.012 0.000 2.042 263 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 263 L C 2.724 179.669 176.870 0.125 0.000 1.076 263 L CA 2.209 57.118 54.840 0.114 0.000 0.749 263 L CB -0.877 41.206 42.059 0.040 0.000 0.893 263 L HN 0.594 nan 8.230 nan 0.000 0.432 264 S N -1.747 114.009 115.700 0.094 0.000 2.423 264 S HA -0.205 4.265 4.470 -0.000 0.000 0.231 264 S C 1.819 176.406 174.600 -0.022 0.000 1.014 264 S CA 1.017 59.166 58.200 -0.086 0.000 0.965 264 S CB -0.569 62.341 63.200 -0.483 0.000 0.785 264 S HN 0.685 nan 8.310 nan 0.000 0.495 265 Q N 0.319 120.135 119.800 0.026 0.000 2.230 265 Q HA 0.195 4.535 4.340 -0.000 0.000 0.202 265 Q C 2.062 178.118 176.000 0.094 0.000 0.963 265 Q CA 1.144 57.006 55.803 0.099 0.000 0.866 265 Q CB -0.327 28.463 28.738 0.086 0.000 0.931 265 Q HN 0.629 nan 8.270 nan 0.000 0.452 266 M N -0.200 119.426 119.600 0.044 0.000 2.492 266 M HA -0.004 4.475 4.480 -0.000 0.000 0.262 266 M C 1.014 177.293 176.300 -0.035 0.000 1.090 266 M CA 0.948 56.267 55.300 0.032 0.000 1.110 266 M CB 0.427 33.036 32.600 0.015 0.000 1.407 266 M HN 0.125 nan 8.290 nan 0.000 0.470 267 L N -1.431 119.733 121.223 -0.099 0.000 2.910 267 L HA 0.222 4.562 4.340 -0.000 0.000 0.252 267 L C 0.168 177.014 176.870 -0.041 0.000 1.195 267 L CA -0.430 54.214 54.840 -0.326 0.000 1.003 267 L CB -0.519 41.270 42.059 -0.449 0.000 1.328 267 L HN 0.164 nan 8.230 nan 0.000 0.540 268 H N -1.012 118.058 119.070 -0.000 0.000 3.001 268 H HA -0.075 4.480 4.556 -0.000 0.000 0.334 268 H C 0.806 176.144 175.328 0.018 0.000 1.034 268 H CA 0.829 56.879 56.048 0.003 0.000 1.420 268 H CB 0.597 30.363 29.762 0.007 0.000 1.405 268 H HN 0.072 nan 8.280 nan 0.000 0.593 269 Y N 1.209 121.537 120.300 0.047 0.000 2.145 269 Y HA -0.190 4.360 4.550 -0.000 0.000 0.286 269 Y C 1.410 176.754 175.900 -0.928 0.000 1.145 269 Y CA 1.054 58.987 58.100 -0.278 0.000 1.148 269 Y CB 0.226 38.606 38.460 -0.132 0.000 0.981 269 Y HN 0.641 nan 8.280 nan 0.000 0.507 270 D N 0.361 120.516 120.400 -0.409 0.000 2.346 270 D HA 0.026 4.666 4.640 -0.000 0.000 0.260 270 D C -1.945 174.190 176.300 -0.275 0.000 1.252 270 D CA -1.771 51.851 54.000 -0.630 0.000 0.895 270 D CB 1.268 41.985 40.800 -0.137 0.000 1.097 270 D HN 0.054 nan 8.370 nan 0.000 0.489 271 P HA -0.086 nan 4.420 nan 0.000 0.218 271 P C 0.672 177.963 177.300 -0.015 0.000 1.148 271 P CA 1.123 64.201 63.100 -0.036 0.000 0.822 271 P CB 0.280 32.018 31.700 0.064 0.000 0.784 272 N N -0.930 117.765 118.700 -0.008 0.000 2.244 272 N HA -0.114 4.626 4.740 -0.000 0.000 0.183 272 N C 1.468 176.931 175.510 -0.077 0.000 1.016 272 N CA 0.695 53.737 53.050 -0.012 0.000 0.866 272 N CB -0.120 38.384 38.487 0.029 0.000 0.980 272 N HN -0.030 nan 8.380 nan 0.000 0.430 273 K N 0.995 121.283 120.400 -0.186 0.000 2.243 273 K HA 0.085 4.405 4.320 -0.000 0.000 0.201 273 K C 0.332 176.700 176.600 -0.387 0.000 1.051 273 K CA 0.116 56.172 56.287 -0.385 0.000 0.970 273 K CB -0.025 32.007 32.500 -0.781 0.000 0.755 273 K HN 0.092 nan 8.250 nan 0.000 0.465 274 R N 1.403 121.771 120.500 -0.220 0.000 2.502 274 R HA 0.005 4.345 4.340 -0.000 0.000 0.292 274 R C 0.034 176.342 176.300 0.013 0.000 0.998 274 R CA 0.000 56.090 56.100 -0.017 0.000 1.056 274 R CB -0.116 30.241 30.300 0.096 0.000 0.939 274 R HN 0.115 nan 8.270 nan 0.000 0.411 275 I N 3.582 124.182 120.570 0.050 0.000 2.880 275 I HA -0.146 4.024 4.170 -0.000 0.000 0.296 275 I C 0.365 176.537 176.117 0.093 0.000 1.220 275 I CA 0.820 62.163 61.300 0.073 0.000 1.435 275 I CB 0.633 38.689 38.000 0.094 0.000 1.339 275 I HN 0.827 nan 8.210 nan 0.000 0.583 276 S N 5.705 121.464 115.700 0.099 0.000 2.672 276 S HA 0.495 4.965 4.470 -0.000 0.000 0.276 276 S C 1.006 175.686 174.600 0.134 0.000 1.207 276 S CA -0.241 58.032 58.200 0.123 0.000 1.002 276 S CB 1.710 64.978 63.200 0.112 0.000 0.998 276 S HN 0.808 nan 8.310 nan 0.000 0.542 277 A N 1.597 124.509 122.820 0.154 0.000 1.978 277 A HA -0.066 4.254 4.320 -0.000 0.000 0.220 277 A C 2.138 179.767 177.584 0.075 0.000 1.170 277 A CA 1.539 53.633 52.037 0.096 0.000 0.636 277 A CB -0.761 18.266 19.000 0.045 0.000 0.810 277 A HN 0.911 nan 8.150 nan 0.000 0.448 278 K N -0.468 119.988 120.400 0.093 0.000 2.031 278 K HA 0.032 4.352 4.320 -0.000 0.000 0.205 278 K C 2.363 179.025 176.600 0.104 0.000 1.049 278 K CA 1.034 57.370 56.287 0.083 0.000 0.939 278 K CB -0.310 32.242 32.500 0.087 0.000 0.717 278 K HN 0.408 nan 8.250 nan 0.000 0.438 279 A N 1.463 124.353 122.820 0.116 0.000 1.933 279 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 279 A C 2.343 180.042 177.584 0.191 0.000 1.175 279 A CA 1.927 54.046 52.037 0.136 0.000 0.628 279 A CB -0.746 18.326 19.000 0.120 0.000 0.814 279 A HN 0.349 nan 8.150 nan 0.000 0.444 280 A N -0.248 122.687 122.820 0.192 0.000 1.933 280 A HA -0.039 4.281 4.320 -0.000 0.000 0.218 280 A C 2.089 179.909 177.584 0.394 0.000 1.175 280 A CA 1.431 53.629 52.037 0.268 0.000 0.628 280 A CB -0.608 18.513 19.000 0.202 0.000 0.814 280 A HN 0.485 nan 8.150 nan 0.000 0.444 281 L N -1.007 120.351 121.223 0.225 0.000 2.187 281 L HA -0.178 4.162 4.340 -0.000 0.000 0.213 281 L C 2.638 179.712 176.870 0.341 0.000 1.100 281 L CA 0.929 55.877 54.840 0.180 0.000 0.765 281 L CB -0.309 41.756 42.059 0.010 0.000 0.904 281 L HN 0.438 nan 8.230 nan 0.000 0.437 282 A N -2.380 120.619 122.820 0.299 0.000 2.275 282 A HA -0.030 4.290 4.320 -0.000 0.000 0.212 282 A C 0.869 178.622 177.584 0.282 0.000 1.201 282 A CA -0.154 52.034 52.037 0.251 0.000 0.843 282 A CB -0.552 18.549 19.000 0.168 0.000 0.873 282 A HN 0.304 nan 8.150 nan 0.000 0.492 283 H N 0.621 119.875 119.070 0.307 0.000 2.652 283 H HA 0.150 4.706 4.556 -0.000 0.000 0.349 283 H C -1.839 173.613 175.328 0.206 0.000 1.099 283 H CA -1.375 54.815 56.048 0.236 0.000 1.417 283 H CB 1.288 31.188 29.762 0.230 0.000 1.457 283 H HN -0.010 nan 8.280 nan 0.000 0.568 284 P HA -0.188 nan 4.420 nan 0.000 0.220 284 P C 1.328 178.690 177.300 0.104 0.000 1.144 284 P CA 0.907 63.978 63.100 -0.048 0.000 0.800 284 P CB -0.240 31.354 31.700 -0.176 0.000 0.772 285 F N -0.843 119.200 119.950 0.156 0.000 2.250 285 F HA -0.144 4.383 4.527 -0.000 0.000 0.301 285 F C 1.321 176.933 175.800 -0.314 0.000 1.077 285 F CA 1.388 59.318 58.000 -0.116 0.000 1.348 285 F CB -0.435 38.377 39.000 -0.314 0.000 1.040 285 F HN -0.174 nan 8.300 nan 0.000 0.509 286 F N -0.137 119.829 119.950 0.027 0.000 2.695 286 F HA 0.162 4.689 4.527 -0.000 0.000 0.303 286 F C 2.139 177.799 175.800 -0.233 0.000 1.091 286 F CA 0.195 58.078 58.000 -0.195 0.000 1.300 286 F CB -0.950 38.031 39.000 -0.032 0.000 1.071 286 F HN 0.022 nan 8.300 nan 0.000 0.578 287 Q N 1.265 121.059 119.800 -0.010 0.000 2.197 287 Q HA -0.231 4.109 4.340 -0.000 0.000 0.207 287 Q C 0.494 176.437 176.000 -0.095 0.000 0.984 287 Q CA 2.476 58.257 55.803 -0.036 0.000 0.869 287 Q CB -0.186 28.537 28.738 -0.025 0.000 0.906 287 Q HN 0.411 nan 8.270 nan 0.000 0.426 288 D N -0.604 119.710 120.400 -0.143 0.000 2.340 288 D HA 0.074 4.714 4.640 -0.000 0.000 0.217 288 D C -0.223 175.975 176.300 -0.170 0.000 1.081 288 D CA -0.084 53.830 54.000 -0.142 0.000 0.842 288 D CB 0.532 41.245 40.800 -0.146 0.000 0.934 288 D HN 0.096 nan 8.370 nan 0.000 0.511 289 V N 1.648 121.424 119.914 -0.230 0.000 2.585 289 V HA 0.243 4.363 4.120 -0.000 0.000 0.296 289 V C 0.495 176.463 176.094 -0.210 0.000 1.035 289 V CA 0.507 62.638 62.300 -0.282 0.000 1.084 289 V CB 0.761 32.258 31.823 -0.544 0.000 0.953 289 V HN 0.419 nan 8.190 nan 0.000 0.483 290 T N 4.027 118.494 114.554 -0.144 0.000 2.883 290 T HA 0.509 4.859 4.350 -0.000 0.000 0.284 290 T C -0.270 174.400 174.700 -0.051 0.000 1.041 290 T CA -0.807 61.242 62.100 -0.086 0.000 1.007 290 T CB 1.790 70.618 68.868 -0.066 0.000 1.220 290 T HN 0.539 nan 8.240 nan 0.000 0.552 291 K N 2.332 122.717 120.400 -0.025 0.000 2.800 291 K HA 0.365 4.685 4.320 -0.000 0.000 0.185 291 K C -2.604 173.988 176.600 -0.015 0.000 1.082 291 K CA -1.736 54.551 56.287 -0.001 0.000 0.978 291 K CB 0.448 32.961 32.500 0.022 0.000 1.364 291 K HN 0.510 nan 8.250 nan 0.000 0.592 292 P HA 0.095 nan 4.420 nan 0.000 0.272 292 P C -0.246 177.033 177.300 -0.034 0.000 1.223 292 P CA -0.515 62.565 63.100 -0.033 0.000 0.784 292 P CB 0.840 32.511 31.700 -0.047 0.000 0.923 293 V N 4.280 124.193 119.914 -0.002 0.000 2.546 293 V HA 0.228 4.347 4.120 -0.000 0.000 0.284 293 V C -1.820 174.289 176.094 0.025 0.000 1.050 293 V CA -1.500 60.801 62.300 0.003 0.000 0.981 293 V CB 0.713 32.539 31.823 0.004 0.000 0.990 293 V HN 0.639 nan 8.190 nan 0.000 0.474 294 P HA 0.032 nan 4.420 nan 0.000 0.267 294 P C -0.258 177.150 177.300 0.181 0.000 1.205 294 P CA 0.047 63.193 63.100 0.076 0.000 0.765 294 P CB 0.301 31.928 31.700 -0.121 0.000 0.828 295 H N 3.566 122.753 119.070 0.195 0.000 2.933 295 H HA 0.174 4.730 4.556 -0.000 0.000 0.306 295 H C 0.732 176.178 175.328 0.196 0.000 1.142 295 H CA 0.034 56.169 56.048 0.145 0.000 1.193 295 H CB -1.329 28.492 29.762 0.097 0.000 1.330 295 H HN 0.314 nan 8.280 nan 0.000 0.585 296 L N 0.000 121.403 121.223 0.301 0.000 2.949 296 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 296 L CA 0.000 55.074 54.840 0.389 0.000 0.813 296 L CB 0.000 42.190 42.059 0.218 0.000 0.961 296 L HN 0.000 nan 8.230 nan 0.000 0.502