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 2wev_1_C 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 AFGVPVRTYT HEVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLR 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 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.019 0.000 0.988 1 M CB 0.000 32.472 32.600 -0.213 0.000 1.302 2 E N 0.951 121.129 120.200 -0.036 0.000 2.265 2 E HA -0.004 4.345 4.350 -0.001 0.000 0.196 2 E C 1.227 177.760 176.600 -0.111 0.000 0.996 2 E CA 1.138 57.502 56.400 -0.061 0.000 0.832 2 E CB -0.293 29.373 29.700 -0.056 0.000 0.756 2 E HN 0.402 nan 8.360 nan 0.000 0.491 3 N N -0.161 118.415 118.700 -0.207 0.000 2.461 3 N HA 0.037 4.777 4.740 -0.001 0.000 0.188 3 N C -0.779 174.392 175.510 -0.566 0.000 1.134 3 N CA 0.336 53.143 53.050 -0.405 0.000 0.878 3 N CB 0.201 38.369 38.487 -0.532 0.000 0.972 3 N HN 0.100 nan 8.380 nan 0.000 0.456 4 F N 0.628 120.512 119.950 -0.110 0.000 2.444 4 F HA 0.294 4.820 4.527 -0.001 0.000 0.342 4 F C 0.519 176.250 175.800 -0.115 0.000 1.121 4 F CA -1.227 56.704 58.000 -0.115 0.000 0.997 4 F CB 1.506 40.418 39.000 -0.146 0.000 1.130 4 F HN -0.220 nan 8.300 nan 0.000 0.454 5 Q N 4.735 124.577 119.800 0.070 0.000 2.368 5 Q HA 0.319 4.658 4.340 -0.001 0.000 0.256 5 Q C -0.933 175.068 176.000 0.002 0.000 0.980 5 Q CA -0.711 55.097 55.803 0.008 0.000 0.887 5 Q CB 0.780 29.508 28.738 -0.017 0.000 1.221 5 Q HN 0.579 nan 8.270 nan 0.000 0.458 6 K N 2.385 122.756 120.400 -0.048 0.000 2.350 6 K HA 0.145 4.464 4.320 -0.001 0.000 0.279 6 K C -0.102 176.471 176.600 -0.044 0.000 1.027 6 K CA -0.448 55.792 56.287 -0.078 0.000 0.969 6 K CB 1.126 33.486 32.500 -0.234 0.000 0.954 6 K HN 0.407 nan 8.250 nan 0.000 0.474 7 V N 1.235 121.139 119.914 -0.017 0.000 2.492 7 V HA -0.081 4.039 4.120 -0.001 0.000 0.241 7 V C 0.429 176.546 176.094 0.038 0.000 1.041 7 V CA 1.140 63.434 62.300 -0.010 0.000 1.057 7 V CB -0.761 31.031 31.823 -0.052 0.000 0.711 7 V HN 1.087 nan 8.190 nan 0.000 0.468 8 E N -0.546 119.720 120.200 0.109 0.000 2.388 8 E HA 0.260 4.609 4.350 -0.001 0.000 0.282 8 E C -1.051 175.719 176.600 0.283 0.000 1.026 8 E CA -0.862 55.636 56.400 0.164 0.000 0.820 8 E CB 1.439 31.185 29.700 0.076 0.000 1.226 8 E HN 0.042 nan 8.360 nan 0.000 0.432 9 K N 2.965 123.501 120.400 0.226 0.000 2.447 9 K HA 0.112 4.432 4.320 -0.001 0.000 0.281 9 K C 0.707 177.258 176.600 -0.081 0.000 1.031 9 K CA 0.138 56.328 56.287 -0.161 0.000 1.019 9 K CB 0.334 32.697 32.500 -0.227 0.000 0.918 9 K HN 0.688 nan 8.250 nan 0.000 0.476 10 I N 0.449 120.955 120.570 -0.107 0.000 4.288 10 I HA 0.372 4.541 4.170 -0.001 0.000 0.331 10 I C 0.505 176.581 176.117 -0.069 0.000 1.322 10 I CA -0.444 60.836 61.300 -0.034 0.000 1.149 10 I CB 0.955 38.989 38.000 0.057 0.000 1.112 10 I HN 0.544 nan 8.210 nan 0.000 0.403 11 G N 0.830 109.553 108.800 -0.128 0.000 2.623 11 G HA2 0.454 4.413 3.960 -0.001 0.000 0.290 11 G HA3 0.454 4.413 3.960 -0.001 0.000 0.290 11 G C -1.960 172.864 174.900 -0.127 0.000 1.437 11 G CA -0.433 44.599 45.100 -0.113 0.000 0.798 11 G HN -0.029 nan 8.290 nan 0.000 0.488 12 E N -0.283 119.863 120.200 -0.088 0.000 2.259 12 E HA 0.549 4.899 4.350 -0.001 0.000 0.281 12 E C 0.768 177.328 176.600 -0.066 0.000 1.027 12 E CA 0.079 56.440 56.400 -0.066 0.000 0.838 12 E CB 1.398 31.076 29.700 -0.036 0.000 1.066 12 E HN 0.710 nan 8.360 nan 0.000 0.401 13 G N 1.073 109.839 108.800 -0.056 0.000 2.507 13 G HA2 0.217 4.176 3.960 -0.001 0.000 0.271 13 G HA3 0.217 4.176 3.960 -0.001 0.000 0.271 13 G C 1.077 176.066 174.900 0.147 0.000 1.189 13 G CA 0.038 45.141 45.100 0.005 0.000 0.859 13 G HN 0.582 nan 8.290 nan 0.000 0.542 14 T N -0.894 113.829 114.554 0.281 0.000 2.635 14 T HA -0.189 4.161 4.350 -0.001 0.000 0.267 14 T C 1.191 176.031 174.700 0.234 0.000 1.040 14 T CA 1.262 63.471 62.100 0.181 0.000 1.156 14 T CB -0.917 67.987 68.868 0.059 0.000 0.863 14 T HN 0.554 nan 8.240 nan 0.000 0.430 15 Y N 2.521 122.817 120.300 -0.007 0.000 2.677 15 Y HA 0.394 4.943 4.550 -0.001 0.000 0.335 15 Y C 1.904 177.794 175.900 -0.018 0.000 1.162 15 Y CA -1.235 56.861 58.100 -0.007 0.000 1.483 15 Y CB -0.714 37.748 38.460 0.003 0.000 1.209 15 Y HN 0.406 nan 8.280 nan 0.000 0.528 16 G N 3.554 112.426 108.800 0.120 0.000 2.738 16 G HA2 -0.352 3.607 3.960 -0.001 0.000 0.391 16 G HA3 -0.352 3.607 3.960 -0.001 0.000 0.391 16 G C -0.041 174.841 174.900 -0.030 0.000 1.049 16 G CA 0.981 46.097 45.100 0.027 0.000 0.855 16 G HN 0.702 nan 8.290 nan 0.000 0.757 17 V N -0.056 119.813 119.914 -0.075 0.000 2.555 17 V HA 0.610 4.729 4.120 -0.001 0.000 0.302 17 V C 0.193 176.178 176.094 -0.183 0.000 1.038 17 V CA -0.734 61.470 62.300 -0.160 0.000 0.887 17 V CB 1.769 33.481 31.823 -0.186 0.000 0.991 17 V HN 0.601 nan 8.190 nan 0.000 0.434 18 V N 4.196 123.960 119.914 -0.249 0.000 2.513 18 V HA 0.535 4.654 4.120 -0.001 0.000 0.299 18 V C -1.107 174.810 176.094 -0.295 0.000 1.035 18 V CA -0.693 61.503 62.300 -0.174 0.000 0.889 18 V CB 1.602 33.358 31.823 -0.111 0.000 0.988 18 V HN 0.763 nan 8.190 nan 0.000 0.440 19 Y N 2.173 122.495 120.300 0.036 0.000 2.446 19 Y HA 0.471 5.021 4.550 -0.001 0.000 0.345 19 Y C 0.295 176.215 175.900 0.034 0.000 0.984 19 Y CA -0.741 57.378 58.100 0.032 0.000 1.058 19 Y CB 2.049 40.526 38.460 0.028 0.000 1.220 19 Y HN 0.480 nan 8.280 nan 0.000 0.455 20 K N 2.288 122.799 120.400 0.186 0.000 2.276 20 K HA 0.755 5.074 4.320 -0.001 0.000 0.283 20 K C -1.086 175.505 176.600 -0.015 0.000 1.044 20 K CA -0.142 56.142 56.287 -0.005 0.000 0.944 20 K CB 0.501 32.898 32.500 -0.172 0.000 1.012 20 K HN 0.785 nan 8.250 nan 0.000 0.472 21 A N 3.982 126.762 122.820 -0.067 0.000 2.566 21 A HA 0.644 4.964 4.320 -0.001 0.000 0.292 21 A C -1.497 176.091 177.584 0.007 0.000 1.112 21 A CA -1.094 50.934 52.037 -0.015 0.000 0.707 21 A CB 1.286 20.280 19.000 -0.011 0.000 1.302 21 A HN 0.906 nan 8.150 nan 0.000 0.409 22 R N 1.254 121.798 120.500 0.074 0.000 2.628 22 R HA 0.483 4.823 4.340 -0.001 0.000 0.288 22 R C -1.024 175.345 176.300 0.116 0.000 0.980 22 R CA -0.852 55.296 56.100 0.081 0.000 0.891 22 R CB 1.299 31.596 30.300 -0.006 0.000 1.188 22 R HN 0.567 nan 8.270 nan 0.000 0.450 23 N N 2.555 121.297 118.700 0.071 0.000 2.427 23 N HA -0.029 4.710 4.740 -0.001 0.000 0.269 23 N C 0.096 175.513 175.510 -0.155 0.000 1.235 23 N CA 0.276 53.214 53.050 -0.187 0.000 0.934 23 N CB 0.931 39.321 38.487 -0.163 0.000 1.121 23 N HN 0.636 nan 8.380 nan 0.000 0.480 24 K N 2.996 123.279 120.400 -0.196 0.000 2.280 24 K HA -0.072 4.248 4.320 -0.001 0.000 0.202 24 K C 1.405 177.933 176.600 -0.121 0.000 1.047 24 K CA 1.021 57.229 56.287 -0.132 0.000 0.942 24 K CB 0.320 32.741 32.500 -0.132 0.000 0.739 24 K HN 0.537 nan 8.250 nan 0.000 0.457 25 L N -0.430 120.702 121.223 -0.153 0.000 2.316 25 L HA -0.026 4.313 4.340 -0.001 0.000 0.207 25 L C 2.373 179.190 176.870 -0.088 0.000 1.070 25 L CA 1.024 55.794 54.840 -0.116 0.000 0.820 25 L CB -0.083 41.897 42.059 -0.132 0.000 0.992 25 L HN 0.241 nan 8.230 nan 0.000 0.466 26 T N -4.637 109.862 114.554 -0.093 0.000 3.014 26 T HA 0.222 4.572 4.350 -0.001 0.000 0.250 26 T C 1.525 176.203 174.700 -0.037 0.000 1.060 26 T CA 0.593 62.659 62.100 -0.057 0.000 1.040 26 T CB 0.778 69.616 68.868 -0.049 0.000 0.971 26 T HN 0.370 nan 8.240 nan 0.000 0.497 27 G N 1.464 110.238 108.800 -0.042 0.000 2.184 27 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.264 27 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.264 27 G C -0.126 174.774 174.900 0.000 0.000 0.975 27 G CA 0.333 45.419 45.100 -0.022 0.000 0.642 27 G HN 0.837 nan 8.290 nan 0.000 0.536 28 E N 0.467 120.675 120.200 0.013 0.000 2.415 28 E HA 0.336 4.685 4.350 -0.001 0.000 0.263 28 E C 0.471 177.114 176.600 0.071 0.000 0.995 28 E CA -0.254 56.176 56.400 0.051 0.000 0.915 28 E CB 0.531 30.271 29.700 0.068 0.000 0.951 28 E HN 0.182 nan 8.360 nan 0.000 0.449 29 V N 5.791 125.743 119.914 0.063 0.000 2.498 29 V HA 0.264 4.383 4.120 -0.001 0.000 0.279 29 V C 0.318 176.475 176.094 0.105 0.000 1.048 29 V CA -0.340 61.969 62.300 0.015 0.000 0.967 29 V CB 0.873 32.648 31.823 -0.081 0.000 0.988 29 V HN 0.536 nan 8.190 nan 0.000 0.473 30 V N 1.942 121.902 119.914 0.078 0.000 3.102 30 V HA 1.028 5.147 4.120 -0.001 0.000 0.312 30 V C -0.142 176.051 176.094 0.165 0.000 1.135 30 V CA -0.985 61.408 62.300 0.154 0.000 1.022 30 V CB 2.010 33.888 31.823 0.091 0.000 1.056 30 V HN 1.049 nan 8.190 nan 0.000 0.436 31 A N 2.945 125.932 122.820 0.279 0.000 2.292 31 A HA 0.852 5.171 4.320 -0.001 0.000 0.319 31 A C -0.625 177.093 177.584 0.224 0.000 1.206 31 A CA -0.652 51.552 52.037 0.279 0.000 0.835 31 A CB 0.557 19.731 19.000 0.289 0.000 1.164 31 A HN 0.973 nan 8.150 nan 0.000 0.505 32 L N 2.517 123.843 121.223 0.172 0.000 2.287 32 L HA 0.420 4.760 4.340 -0.001 0.000 0.287 32 L C 0.291 177.289 176.870 0.214 0.000 1.022 32 L CA -0.373 54.562 54.840 0.158 0.000 0.814 32 L CB 1.644 43.764 42.059 0.101 0.000 1.217 32 L HN 0.709 nan 8.230 nan 0.000 0.420 33 K N 4.224 124.746 120.400 0.204 0.000 2.234 33 K HA 0.288 4.608 4.320 -0.001 0.000 0.277 33 K C -0.651 175.917 176.600 -0.054 0.000 1.038 33 K CA -0.538 55.777 56.287 0.048 0.000 0.888 33 K CB 1.060 33.586 32.500 0.043 0.000 1.091 33 K HN 0.393 nan 8.250 nan 0.000 0.467 34 K N 5.558 125.889 120.400 -0.114 0.000 2.274 34 K HA 0.349 4.669 4.320 -0.001 0.000 0.262 34 K C -1.108 175.331 176.600 -0.269 0.000 0.961 34 K CA -0.566 55.525 56.287 -0.326 0.000 0.833 34 K CB 0.769 33.157 32.500 -0.188 0.000 1.102 34 K HN 0.488 nan 8.250 nan 0.000 0.436 35 I N 3.767 124.155 120.570 -0.304 0.000 2.406 35 I HA 0.378 4.547 4.170 -0.001 0.000 0.290 35 I C -0.062 175.974 176.117 -0.136 0.000 0.999 35 I CA -0.932 60.284 61.300 -0.140 0.000 1.124 35 I CB 1.867 39.840 38.000 -0.045 0.000 1.289 35 I HN 0.514 nan 8.210 nan 0.000 0.441 36 R N 6.019 126.479 120.500 -0.066 0.000 2.357 36 R HA 0.669 5.009 4.340 -0.001 0.000 0.296 36 R C -1.344 174.949 176.300 -0.013 0.000 1.052 36 R CA -0.324 55.749 56.100 -0.045 0.000 0.988 36 R CB 0.725 31.016 30.300 -0.016 0.000 1.025 36 R HN 0.569 nan 8.270 nan 0.000 0.469 37 L N 4.319 125.539 121.223 -0.005 0.000 2.372 37 L HA 0.428 4.767 4.340 -0.001 0.000 0.274 37 L C -1.195 175.685 176.870 0.016 0.000 0.988 37 L CA -0.942 53.906 54.840 0.013 0.000 0.833 37 L CB 1.919 43.992 42.059 0.022 0.000 1.236 37 L HN 0.671 nan 8.230 nan 0.000 0.410 38 D N 0.871 121.281 120.400 0.017 0.000 2.346 38 D HA 0.212 4.851 4.640 -0.001 0.000 0.255 38 D C 0.013 176.323 176.300 0.017 0.000 1.276 38 D CA -0.439 53.572 54.000 0.017 0.000 0.941 38 D CB 1.284 42.094 40.800 0.017 0.000 1.199 38 D HN 0.441 nan 8.370 nan 0.000 0.537 39 T N -0.807 113.758 114.554 0.017 0.000 2.904 39 T HA 0.169 4.518 4.350 -0.001 0.000 0.290 39 T C 1.576 176.284 174.700 0.014 0.000 1.018 39 T CA -0.561 61.549 62.100 0.016 0.000 1.075 39 T CB 1.820 70.699 68.868 0.018 0.000 0.986 39 T HN 0.308 nan 8.240 nan 0.000 0.523 40 E N 1.882 122.089 120.200 0.012 0.000 2.110 40 E HA -0.336 4.013 4.350 -0.001 0.000 0.225 40 E C 1.442 178.050 176.600 0.012 0.000 1.063 40 E CA 2.124 58.530 56.400 0.011 0.000 0.906 40 E CB -1.912 27.793 29.700 0.009 0.000 0.795 40 E HN 0.874 nan 8.360 nan 0.000 0.479 41 T N 0.876 115.438 114.554 0.012 0.000 3.256 41 T HA -0.288 4.061 4.350 -0.001 0.000 0.110 41 T C 0.778 175.486 174.700 0.013 0.000 1.686 41 T CA 2.804 64.911 62.100 0.013 0.000 0.749 41 T CB -0.315 68.563 68.868 0.016 0.000 0.789 41 T HN 0.507 nan 8.240 nan 0.000 0.353 42 E N 1.107 121.316 120.200 0.015 0.000 2.759 42 E HA 0.383 4.732 4.350 -0.001 0.000 0.220 42 E C 0.749 177.361 176.600 0.020 0.000 0.974 42 E CA 0.736 57.145 56.400 0.014 0.000 1.148 42 E CB 0.376 30.083 29.700 0.011 0.000 1.059 42 E HN 1.050 nan 8.360 nan 0.000 0.493 43 G N 0.914 109.729 108.800 0.024 0.000 2.542 43 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.235 43 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.235 43 G C -0.072 174.853 174.900 0.041 0.000 1.286 43 G CA -0.313 44.806 45.100 0.031 0.000 0.904 43 G HN 0.059 nan 8.290 nan 0.000 0.577 44 V N 3.260 123.205 119.914 0.051 0.000 2.479 44 V HA 0.366 4.485 4.120 -0.001 0.000 0.281 44 V C -1.183 174.945 176.094 0.057 0.000 1.031 44 V CA -0.255 62.085 62.300 0.067 0.000 1.038 44 V CB 0.714 32.585 31.823 0.080 0.000 0.981 44 V HN 0.665 nan 8.190 nan 0.000 0.478 45 P HA 0.100 nan 4.420 nan 0.000 0.269 45 P C 0.964 178.265 177.300 0.002 0.000 1.209 45 P CA -0.070 63.044 63.100 0.024 0.000 0.776 45 P CB 0.570 32.282 31.700 0.020 0.000 0.876 46 S N 0.520 116.205 115.700 -0.025 0.000 2.399 46 S HA -0.187 4.282 4.470 -0.001 0.000 0.231 46 S C 1.708 176.274 174.600 -0.057 0.000 1.022 46 S CA 1.750 59.938 58.200 -0.019 0.000 0.983 46 S CB -1.831 61.362 63.200 -0.012 0.000 0.803 46 S HN 0.633 nan 8.310 nan 0.000 0.480 47 T N 0.381 114.826 114.554 -0.182 0.000 2.759 47 T HA 0.061 4.410 4.350 -0.001 0.000 0.269 47 T C 1.939 176.505 174.700 -0.223 0.000 1.042 47 T CA 1.211 63.092 62.100 -0.365 0.000 1.140 47 T CB -0.839 67.517 68.868 -0.853 0.000 0.864 47 T HN 0.589 nan 8.240 nan 0.000 0.455 48 A N 1.685 124.503 122.820 -0.003 0.000 1.874 48 A HA 0.193 4.513 4.320 -0.001 0.000 0.214 48 A C 2.397 180.088 177.584 0.178 0.000 1.189 48 A CA 0.869 53.121 52.037 0.358 0.000 0.615 48 A CB -0.582 18.662 19.000 0.405 0.000 0.830 48 A HN 0.423 nan 8.150 nan 0.000 0.443 49 I N 0.140 120.773 120.570 0.104 0.000 2.151 49 I HA -0.261 3.908 4.170 -0.001 0.000 0.243 49 I C 2.587 178.753 176.117 0.081 0.000 1.080 49 I CA 1.753 63.101 61.300 0.081 0.000 1.339 49 I CB -1.245 36.789 38.000 0.058 0.000 1.039 49 I HN 0.351 nan 8.210 nan 0.000 0.409 50 R N 0.142 120.687 120.500 0.075 0.000 2.073 50 R HA -0.166 4.173 4.340 -0.001 0.000 0.229 50 R C 2.248 178.620 176.300 0.121 0.000 1.120 50 R CA 1.329 57.480 56.100 0.084 0.000 0.967 50 R CB -0.273 30.067 30.300 0.065 0.000 0.862 50 R HN 0.418 nan 8.270 nan 0.000 0.436 51 E N 0.839 121.138 120.200 0.165 0.000 2.077 51 E HA -0.177 4.173 4.350 -0.001 0.000 0.193 51 E C 1.809 178.502 176.600 0.156 0.000 0.989 51 E CA 1.161 57.701 56.400 0.233 0.000 0.800 51 E CB 0.038 29.960 29.700 0.370 0.000 0.746 51 E HN 0.274 nan 8.360 nan 0.000 0.452 52 I N 0.841 121.488 120.570 0.128 0.000 2.193 52 I HA -0.238 3.932 4.170 -0.001 0.000 0.240 52 I C 2.726 178.863 176.117 0.033 0.000 1.084 52 I CA 1.234 62.569 61.300 0.058 0.000 1.365 52 I CB -0.422 37.602 38.000 0.040 0.000 1.064 52 I HN 0.200 nan 8.210 nan 0.000 0.410 53 S N 1.444 117.173 115.700 0.048 0.000 2.383 53 S HA -0.101 4.369 4.470 -0.001 0.000 0.227 53 S C 2.000 176.615 174.600 0.024 0.000 1.026 53 S CA 0.922 59.143 58.200 0.036 0.000 0.981 53 S CB -0.835 62.392 63.200 0.045 0.000 0.818 53 S HN 0.383 nan 8.310 nan 0.000 0.472 54 L N -0.168 121.074 121.223 0.032 0.000 2.072 54 L HA 0.073 4.412 4.340 -0.001 0.000 0.205 54 L C 2.591 179.417 176.870 -0.073 0.000 1.079 54 L CA 0.622 55.469 54.840 0.012 0.000 0.752 54 L CB -0.521 41.581 42.059 0.072 0.000 0.906 54 L HN 0.286 nan 8.230 nan 0.000 0.436 55 L N 0.693 121.849 121.223 -0.112 0.000 2.156 55 L HA -0.161 4.178 4.340 -0.001 0.000 0.208 55 L C 2.553 179.355 176.870 -0.112 0.000 1.095 55 L CA 1.644 56.359 54.840 -0.208 0.000 0.770 55 L CB -0.611 41.358 42.059 -0.150 0.000 0.914 55 L HN 0.298 nan 8.230 nan 0.000 0.439 56 K N -1.214 119.150 120.400 -0.060 0.000 2.439 56 K HA -0.104 4.216 4.320 -0.001 0.000 0.197 56 K C 1.339 177.928 176.600 -0.019 0.000 1.041 56 K CA 1.042 57.305 56.287 -0.040 0.000 0.970 56 K CB -0.210 32.273 32.500 -0.028 0.000 0.773 56 K HN 0.386 nan 8.250 nan 0.000 0.479 57 E N 0.903 121.094 120.200 -0.015 0.000 2.299 57 E HA 0.065 4.414 4.350 -0.001 0.000 0.193 57 E C 0.021 176.635 176.600 0.024 0.000 0.998 57 E CA 0.252 56.661 56.400 0.014 0.000 0.851 57 E CB 0.157 29.873 29.700 0.027 0.000 0.795 57 E HN 0.299 nan 8.360 nan 0.000 0.492 58 L N 2.341 123.558 121.223 -0.010 0.000 2.297 58 L HA 0.261 4.600 4.340 -0.001 0.000 0.277 58 L C -0.182 176.674 176.870 -0.025 0.000 1.040 58 L CA -0.339 54.527 54.840 0.044 0.000 0.867 58 L CB 0.557 42.585 42.059 -0.051 0.000 1.244 58 L HN -0.013 nan 8.230 nan 0.000 0.433 59 N N 3.048 121.735 118.700 -0.022 0.000 2.469 59 N HA 0.304 5.043 4.740 -0.001 0.000 0.253 59 N C -1.329 173.956 175.510 -0.375 0.000 0.970 59 N CA -0.432 52.537 53.050 -0.136 0.000 0.940 59 N CB 0.904 39.352 38.487 -0.065 0.000 1.128 59 N HN 0.607 nan 8.380 nan 0.000 0.503 60 H N 2.817 121.583 119.070 -0.507 0.000 3.079 60 H HA 0.302 4.857 4.556 -0.001 0.000 0.356 60 H C -2.242 172.878 175.328 -0.345 0.000 1.221 60 H CA -1.050 54.607 56.048 -0.651 0.000 1.185 60 H CB 2.060 31.186 29.762 -1.060 0.000 1.882 60 H HN 0.332 nan 8.280 nan 0.000 0.543 61 P HA -0.023 nan 4.420 nan 0.000 0.222 61 P C -0.273 176.944 177.300 -0.138 0.000 1.147 61 P CA 1.209 64.106 63.100 -0.337 0.000 0.790 61 P CB 0.217 31.688 31.700 -0.382 0.000 0.780 62 N N -0.989 117.746 118.700 0.059 0.000 2.273 62 N HA 0.230 4.969 4.740 -0.001 0.000 0.231 62 N C -0.247 175.313 175.510 0.082 0.000 1.134 62 N CA -0.065 53.045 53.050 0.100 0.000 0.856 62 N CB 0.200 38.755 38.487 0.113 0.000 1.068 62 N HN 0.130 nan 8.380 nan 0.000 0.510 63 I N 0.970 121.577 120.570 0.062 0.000 2.499 63 I HA 0.221 4.391 4.170 -0.001 0.000 0.288 63 I C 0.014 176.147 176.117 0.027 0.000 1.048 63 I CA -1.484 59.850 61.300 0.058 0.000 1.062 63 I CB 1.984 39.988 38.000 0.007 0.000 1.238 63 I HN -0.176 nan 8.210 nan 0.000 0.426 64 V N 2.742 122.698 119.914 0.071 0.000 2.644 64 V HA 0.027 4.146 4.120 -0.001 0.000 0.305 64 V C 0.346 176.498 176.094 0.098 0.000 1.053 64 V CA -0.271 62.076 62.300 0.078 0.000 1.186 64 V CB -0.003 31.878 31.823 0.096 0.000 0.895 64 V HN 0.820 nan 8.190 nan 0.000 0.490 65 K N 3.972 124.426 120.400 0.090 0.000 2.312 65 K HA 0.423 4.742 4.320 -0.001 0.000 0.287 65 K C -0.496 176.170 176.600 0.110 0.000 1.062 65 K CA -0.787 55.535 56.287 0.059 0.000 0.934 65 K CB 0.981 33.493 32.500 0.020 0.000 1.027 65 K HN 0.792 nan 8.250 nan 0.000 0.478 66 L N 6.678 127.911 121.223 0.016 0.000 2.385 66 L HA 0.115 4.455 4.340 -0.001 0.000 0.281 66 L C 0.283 177.054 176.870 -0.166 0.000 1.106 66 L CA 0.426 55.143 54.840 -0.204 0.000 0.856 66 L CB 0.406 42.329 42.059 -0.226 0.000 1.186 66 L HN 0.840 nan 8.230 nan 0.000 0.453 67 L N 2.927 124.043 121.223 -0.178 0.000 2.202 67 L HA 0.287 4.626 4.340 -0.001 0.000 0.205 67 L C 0.172 176.987 176.870 -0.092 0.000 1.083 67 L CA 0.405 55.192 54.840 -0.087 0.000 0.790 67 L CB -0.071 41.971 42.059 -0.028 0.000 0.942 67 L HN 0.641 nan 8.230 nan 0.000 0.452 68 D N -2.060 118.249 120.400 -0.152 0.000 2.648 68 D HA 0.371 5.010 4.640 -0.001 0.000 0.244 68 D C -1.485 174.714 176.300 -0.169 0.000 1.244 68 D CA -0.218 53.717 54.000 -0.109 0.000 0.772 68 D CB 2.685 43.468 40.800 -0.029 0.000 1.379 68 D HN -0.359 nan 8.370 nan 0.000 0.428 69 V N 2.596 122.428 119.914 -0.136 0.000 2.444 69 V HA 0.534 4.653 4.120 -0.001 0.000 0.294 69 V C -0.088 175.905 176.094 -0.169 0.000 1.022 69 V CA -0.582 61.608 62.300 -0.183 0.000 0.850 69 V CB 1.495 33.185 31.823 -0.221 0.000 0.992 69 V HN 0.424 nan 8.190 nan 0.000 0.426 70 I N 4.853 125.352 120.570 -0.119 0.000 2.362 70 I HA 0.432 4.602 4.170 -0.001 0.000 0.289 70 I C -0.248 175.854 176.117 -0.024 0.000 0.994 70 I CA -0.440 60.842 61.300 -0.030 0.000 1.158 70 I CB 1.005 39.031 38.000 0.042 0.000 1.315 70 I HN 0.538 nan 8.210 nan 0.000 0.451 71 H N 4.603 123.717 119.070 0.073 0.000 2.473 71 H HA 0.578 5.133 4.556 -0.001 0.000 0.327 71 H C -0.079 175.290 175.328 0.069 0.000 1.105 71 H CA -0.143 55.943 56.048 0.063 0.000 1.280 71 H CB 1.833 31.620 29.762 0.041 0.000 1.450 71 H HN 0.659 nan 8.280 nan 0.000 0.492 72 T N -1.507 113.176 114.554 0.215 0.000 2.778 72 T HA 0.156 4.505 4.350 -0.001 0.000 0.293 72 T C 1.152 175.917 174.700 0.107 0.000 1.144 72 T CA -0.961 61.224 62.100 0.141 0.000 1.010 72 T CB 2.111 71.056 68.868 0.128 0.000 1.325 72 T HN 0.542 nan 8.240 nan 0.000 0.515 73 E N 1.044 121.287 120.200 0.071 0.000 2.086 73 E HA -0.252 4.097 4.350 -0.001 0.000 0.200 73 E C 0.733 177.365 176.600 0.054 0.000 1.012 73 E CA 2.349 58.780 56.400 0.050 0.000 0.812 73 E CB -0.105 29.617 29.700 0.037 0.000 0.743 73 E HN 0.740 nan 8.360 nan 0.000 0.453 74 N N -0.799 117.936 118.700 0.058 0.000 2.387 74 N HA 0.098 4.837 4.740 -0.001 0.000 0.259 74 N C -1.340 174.194 175.510 0.040 0.000 1.369 74 N CA -0.408 52.670 53.050 0.046 0.000 0.867 74 N CB 0.481 38.989 38.487 0.036 0.000 1.341 74 N HN -0.002 nan 8.380 nan 0.000 0.495 75 K N -0.458 119.976 120.400 0.056 0.000 2.532 75 K HA 0.618 4.937 4.320 -0.001 0.000 0.265 75 K C -1.850 174.756 176.600 0.011 0.000 0.948 75 K CA -1.100 55.189 56.287 0.003 0.000 0.842 75 K CB 2.036 34.533 32.500 -0.005 0.000 1.392 75 K HN -0.013 nan 8.250 nan 0.000 0.436 76 L N 1.963 123.109 121.223 -0.128 0.000 2.404 76 L HA 0.461 4.801 4.340 -0.001 0.000 0.272 76 L C -2.049 174.672 176.870 -0.248 0.000 0.980 76 L CA -0.345 54.435 54.840 -0.099 0.000 0.836 76 L CB 1.252 43.279 42.059 -0.053 0.000 1.238 76 L HN 0.644 nan 8.230 nan 0.000 0.408 77 Y N 5.197 125.440 120.300 -0.094 0.000 2.341 77 Y HA 0.581 5.130 4.550 -0.001 0.000 0.338 77 Y C -0.392 175.404 175.900 -0.173 0.000 0.965 77 Y CA -0.717 57.313 58.100 -0.116 0.000 1.108 77 Y CB 1.751 40.136 38.460 -0.124 0.000 1.180 77 Y HN 0.353 nan 8.280 nan 0.000 0.458 78 L N 4.858 126.052 121.223 -0.048 0.000 2.275 78 L HA 0.536 4.875 4.340 -0.001 0.000 0.288 78 L C -0.718 175.981 176.870 -0.285 0.000 1.046 78 L CA -1.062 53.643 54.840 -0.224 0.000 0.805 78 L CB 0.955 42.884 42.059 -0.216 0.000 1.193 78 L HN 0.309 nan 8.230 nan 0.000 0.426 79 V N 3.795 123.451 119.914 -0.431 0.000 2.347 79 V HA 0.419 4.539 4.120 -0.001 0.000 0.280 79 V C -0.236 175.596 176.094 -0.436 0.000 1.021 79 V CA -0.301 61.799 62.300 -0.335 0.000 0.847 79 V CB 0.933 32.596 31.823 -0.266 0.000 0.990 79 V HN 0.397 nan 8.190 nan 0.000 0.444 80 F N 2.003 121.941 119.950 -0.021 0.000 2.507 80 F HA 0.494 5.020 4.527 -0.001 0.000 0.327 80 F C 0.785 176.615 175.800 0.049 0.000 1.068 80 F CA -1.116 56.892 58.000 0.012 0.000 0.965 80 F CB 1.242 40.253 39.000 0.018 0.000 1.192 80 F HN 0.638 nan 8.300 nan 0.000 0.476 81 E N 1.244 121.588 120.200 0.240 0.000 2.442 81 E HA 0.033 4.382 4.350 -0.001 0.000 0.262 81 E C -1.176 175.563 176.600 0.232 0.000 1.004 81 E CA -0.244 56.271 56.400 0.190 0.000 0.928 81 E CB 0.635 30.404 29.700 0.117 0.000 0.937 81 E HN 0.539 nan 8.360 nan 0.000 0.446 82 F N 3.219 123.214 119.950 0.074 0.000 2.394 82 F HA 0.412 4.939 4.527 -0.001 0.000 0.340 82 F C -1.116 174.706 175.800 0.037 0.000 1.105 82 F CA -0.751 57.281 58.000 0.053 0.000 1.124 82 F CB 0.629 39.661 39.000 0.054 0.000 1.145 82 F HN 0.396 nan 8.300 nan 0.000 0.505 83 L N 5.155 125.898 121.223 -0.801 0.000 2.341 83 L HA 0.303 4.642 4.340 -0.001 0.000 0.267 83 L C 0.606 176.841 176.870 -1.058 0.000 1.009 83 L CA -0.569 53.871 54.840 -0.667 0.000 0.819 83 L CB 1.702 43.551 42.059 -0.350 0.000 1.323 83 L HN 0.723 nan 8.230 nan 0.000 0.425 84 H N 0.557 119.268 119.070 -0.598 0.000 2.326 84 H HA 0.016 4.571 4.556 -0.001 0.000 0.301 84 H C 0.055 175.230 175.328 -0.255 0.000 1.081 84 H CA 1.835 57.669 56.048 -0.357 0.000 1.334 84 H CB 0.507 30.190 29.762 -0.131 0.000 1.385 84 H HN 0.628 nan 8.280 nan 0.000 0.504 85 Q N -0.231 119.465 119.800 -0.173 0.000 2.737 85 Q HA 0.213 4.552 4.340 -0.001 0.000 0.307 85 Q C -1.618 174.309 176.000 -0.122 0.000 0.905 85 Q CA -0.797 54.921 55.803 -0.142 0.000 0.753 85 Q CB 1.549 30.268 28.738 -0.032 0.000 1.463 85 Q HN 0.282 nan 8.270 nan 0.000 0.455 86 D N -0.044 120.309 120.400 -0.078 0.000 2.294 86 D HA 0.187 4.826 4.640 -0.001 0.000 0.250 86 D C 0.651 176.949 176.300 -0.004 0.000 1.058 86 D CA -0.776 53.181 54.000 -0.070 0.000 0.950 86 D CB 1.040 41.798 40.800 -0.070 0.000 1.158 86 D HN 0.593 nan 8.370 nan 0.000 0.453 87 L N 0.032 121.239 121.223 -0.026 0.000 2.046 87 L HA -0.182 4.157 4.340 -0.001 0.000 0.208 87 L C 2.154 179.103 176.870 0.131 0.000 1.077 87 L CA 1.494 56.370 54.840 0.060 0.000 0.747 87 L CB -0.299 41.757 42.059 -0.005 0.000 0.896 87 L HN 0.515 nan 8.230 nan 0.000 0.432 88 K N 0.718 121.159 120.400 0.068 0.000 2.063 88 K HA -0.224 4.096 4.320 -0.001 0.000 0.208 88 K C 1.963 178.619 176.600 0.094 0.000 1.048 88 K CA 1.722 58.058 56.287 0.082 0.000 0.928 88 K CB -0.103 32.429 32.500 0.053 0.000 0.713 88 K HN 0.165 nan 8.250 nan 0.000 0.442 89 K N -0.987 119.468 120.400 0.093 0.000 2.097 89 K HA -0.101 4.219 4.320 -0.001 0.000 0.205 89 K C 2.003 178.698 176.600 0.159 0.000 1.050 89 K CA 1.350 57.697 56.287 0.099 0.000 0.938 89 K CB -0.278 32.270 32.500 0.079 0.000 0.718 89 K HN 0.145 nan 8.250 nan 0.000 0.442 90 F N 1.416 121.393 119.950 0.045 0.000 2.206 90 F HA -0.058 4.469 4.527 -0.001 0.000 0.298 90 F C 1.954 177.803 175.800 0.082 0.000 1.090 90 F CA 1.182 59.226 58.000 0.073 0.000 1.323 90 F CB -0.075 38.981 39.000 0.093 0.000 1.028 90 F HN -0.090 nan 8.300 nan 0.000 0.492 91 M N 0.107 119.730 119.600 0.038 0.000 2.065 91 M HA -0.249 4.230 4.480 -0.001 0.000 0.259 91 M C 1.873 178.125 176.300 -0.080 0.000 1.069 91 M CA 2.088 57.358 55.300 -0.051 0.000 1.110 91 M CB -0.595 32.041 32.600 0.060 0.000 1.328 91 M HN 0.017 nan 8.290 nan 0.000 0.405 92 D N 0.431 120.823 120.400 -0.013 0.000 2.123 92 D HA -0.123 4.516 4.640 -0.001 0.000 0.196 92 D C 1.897 178.176 176.300 -0.035 0.000 0.992 92 D CA 1.736 55.732 54.000 -0.007 0.000 0.833 92 D CB -0.344 40.471 40.800 0.026 0.000 0.954 92 D HN 0.378 nan 8.370 nan 0.000 0.455 93 A N 0.103 122.898 122.820 -0.042 0.000 2.125 93 A HA -0.064 4.256 4.320 -0.001 0.000 0.219 93 A C 2.218 179.734 177.584 -0.113 0.000 1.156 93 A CA 1.224 53.237 52.037 -0.040 0.000 0.671 93 A CB -0.083 18.928 19.000 0.018 0.000 0.794 93 A HN 0.113 nan 8.150 nan 0.000 0.459 94 S N -0.879 114.685 115.700 -0.227 0.000 2.540 94 S HA 0.457 4.927 4.470 -0.001 0.000 0.218 94 S C 0.903 175.416 174.600 -0.145 0.000 0.977 94 S CA 0.148 58.188 58.200 -0.266 0.000 0.918 94 S CB -0.032 62.840 63.200 -0.547 0.000 0.806 94 S HN 0.723 nan 8.310 nan 0.000 0.496 95 A N 1.713 124.475 122.820 -0.096 0.000 2.546 95 A HA 0.377 4.697 4.320 -0.001 0.000 0.243 95 A C 1.236 178.791 177.584 -0.048 0.000 1.063 95 A CA 0.311 52.313 52.037 -0.058 0.000 0.757 95 A CB -0.585 18.394 19.000 -0.034 0.000 0.991 95 A HN 1.127 nan 8.150 nan 0.000 0.503 96 L N 0.400 121.597 121.223 -0.043 0.000 5.121 96 L HA -0.331 4.008 4.340 -0.001 0.000 0.402 96 L C 1.224 178.072 176.870 -0.037 0.000 0.826 96 L CA 3.260 58.079 54.840 -0.036 0.000 2.021 96 L CB -3.221 38.822 42.059 -0.027 0.000 1.272 96 L HN 0.790 nan 8.230 nan 0.000 0.617 97 T N -1.319 113.208 114.554 -0.044 0.000 2.737 97 T HA 0.403 4.752 4.350 -0.001 0.000 0.265 97 T C 1.555 176.227 174.700 -0.046 0.000 1.038 97 T CA 1.403 63.476 62.100 -0.045 0.000 1.144 97 T CB -1.202 67.635 68.868 -0.050 0.000 0.866 97 T HN 2.208 nan 8.240 nan 0.000 0.434 98 G N 1.283 110.047 108.800 -0.060 0.000 2.764 98 G HA2 -0.115 3.844 3.960 -0.001 0.000 0.686 98 G HA3 -0.115 3.844 3.960 -0.001 0.000 0.686 98 G C -0.512 174.356 174.900 -0.054 0.000 1.258 98 G CA -0.718 44.352 45.100 -0.050 0.000 0.846 98 G HN 0.651 nan 8.290 nan 0.000 0.596 99 I N 3.820 124.367 120.570 -0.038 0.000 2.533 99 I HA 0.178 4.348 4.170 -0.001 0.000 0.284 99 I C -1.408 174.738 176.117 0.048 0.000 1.109 99 I CA -1.565 59.747 61.300 0.020 0.000 1.412 99 I CB 0.886 38.953 38.000 0.111 0.000 1.396 99 I HN 0.268 nan 8.210 nan 0.000 0.543 100 P HA -0.022 nan 4.420 nan 0.000 0.266 100 P C 0.756 178.080 177.300 0.040 0.000 1.195 100 P CA -0.316 62.803 63.100 0.031 0.000 0.768 100 P CB 0.598 32.310 31.700 0.019 0.000 0.838 101 L N 4.621 125.871 121.223 0.045 0.000 2.042 101 L HA -0.099 4.240 4.340 -0.001 0.000 0.210 101 L C -0.614 176.285 176.870 0.049 0.000 1.076 101 L CA 2.576 57.463 54.840 0.079 0.000 0.749 101 L CB -2.685 39.422 42.059 0.080 0.000 0.893 101 L HN 0.383 nan 8.230 nan 0.000 0.432 102 P HA -0.173 nan 4.420 nan 0.000 0.216 102 P C 1.956 179.214 177.300 -0.071 0.000 1.150 102 P CA 0.947 64.018 63.100 -0.048 0.000 0.837 102 P CB 0.045 31.714 31.700 -0.052 0.000 0.786 103 L N -1.010 120.156 121.223 -0.095 0.000 2.109 103 L HA -0.058 4.281 4.340 -0.001 0.000 0.207 103 L C 2.136 178.866 176.870 -0.234 0.000 1.086 103 L CA 1.513 56.195 54.840 -0.263 0.000 0.760 103 L CB -1.054 40.840 42.059 -0.274 0.000 0.910 103 L HN -0.115 nan 8.230 nan 0.000 0.437 104 I N -0.596 119.981 120.570 0.012 0.000 2.179 104 I HA -0.321 3.848 4.170 -0.001 0.000 0.242 104 I C 2.531 178.785 176.117 0.227 0.000 1.088 104 I CA 1.501 62.917 61.300 0.194 0.000 1.357 104 I CB -0.399 37.776 38.000 0.291 0.000 1.051 104 I HN 0.289 nan 8.210 nan 0.000 0.409 105 K N 0.587 121.089 120.400 0.171 0.000 2.057 105 K HA -0.205 4.114 4.320 -0.001 0.000 0.207 105 K C 2.371 179.093 176.600 0.204 0.000 1.049 105 K CA 1.775 58.161 56.287 0.164 0.000 0.931 105 K CB -0.112 32.297 32.500 -0.151 0.000 0.714 105 K HN 0.099 nan 8.250 nan 0.000 0.440 106 S N -0.358 115.391 115.700 0.082 0.000 2.359 106 S HA -0.176 4.293 4.470 -0.001 0.000 0.224 106 S C 1.923 176.680 174.600 0.261 0.000 1.035 106 S CA 1.175 59.447 58.200 0.120 0.000 1.018 106 S CB -0.377 62.819 63.200 -0.006 0.000 0.876 106 S HN 0.395 nan 8.310 nan 0.000 0.448 107 Y N 0.933 121.298 120.300 0.109 0.000 2.200 107 Y HA 0.017 4.566 4.550 -0.001 0.000 0.290 107 Y C 2.261 178.196 175.900 0.058 0.000 1.137 107 Y CA 0.603 58.746 58.100 0.071 0.000 1.163 107 Y CB -1.183 37.327 38.460 0.083 0.000 0.988 107 Y HN 0.300 nan 8.280 nan 0.000 0.518 108 L N -1.005 120.374 121.223 0.260 0.000 2.056 108 L HA -0.182 4.157 4.340 -0.001 0.000 0.207 108 L C 2.257 179.167 176.870 0.066 0.000 1.078 108 L CA 1.393 56.317 54.840 0.140 0.000 0.749 108 L CB -1.092 41.004 42.059 0.061 0.000 0.901 108 L HN 0.101 nan 8.230 nan 0.000 0.433 109 F N 0.450 120.309 119.950 -0.152 0.000 2.065 109 F HA -0.299 4.227 4.527 -0.001 0.000 0.298 109 F C 2.506 178.144 175.800 -0.270 0.000 1.112 109 F CA 2.193 59.862 58.000 -0.551 0.000 1.212 109 F CB -0.532 38.178 39.000 -0.483 0.000 0.975 109 F HN 0.233 nan 8.300 nan 0.000 0.476 110 Q N -0.020 119.715 119.800 -0.108 0.000 2.084 110 Q HA -0.204 4.135 4.340 -0.001 0.000 0.202 110 Q C 2.381 178.291 176.000 -0.151 0.000 0.978 110 Q CA 2.004 57.718 55.803 -0.149 0.000 0.844 110 Q CB -0.406 28.335 28.738 0.006 0.000 0.898 110 Q HN 0.467 nan 8.270 nan 0.000 0.426 111 L N 0.185 121.347 121.223 -0.103 0.000 2.083 111 L HA -0.205 4.135 4.340 -0.001 0.000 0.209 111 L C 2.233 179.016 176.870 -0.146 0.000 1.083 111 L CA 0.867 55.640 54.840 -0.110 0.000 0.752 111 L CB -0.295 41.717 42.059 -0.078 0.000 0.899 111 L HN 0.251 nan 8.230 nan 0.000 0.433 112 L N -1.076 120.041 121.223 -0.178 0.000 2.156 112 L HA -0.175 4.165 4.340 -0.001 0.000 0.208 112 L C 2.674 179.400 176.870 -0.239 0.000 1.095 112 L CA 0.971 55.700 54.840 -0.186 0.000 0.770 112 L CB -0.361 41.594 42.059 -0.174 0.000 0.914 112 L HN 0.301 nan 8.230 nan 0.000 0.439 113 Q N -0.347 119.255 119.800 -0.329 0.000 2.084 113 Q HA -0.160 4.180 4.340 -0.001 0.000 0.202 113 Q C 2.290 178.110 176.000 -0.299 0.000 0.978 113 Q CA 1.535 57.170 55.803 -0.279 0.000 0.844 113 Q CB -0.372 28.189 28.738 -0.294 0.000 0.898 113 Q HN 0.613 nan 8.270 nan 0.000 0.426 114 G N 0.835 109.472 108.800 -0.271 0.000 2.402 114 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.216 114 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.216 114 G C 1.409 176.187 174.900 -0.205 0.000 1.162 114 G CA 0.240 45.144 45.100 -0.326 0.000 0.777 114 G HN 0.164 nan 8.290 nan 0.000 0.539 115 L N 0.542 121.647 121.223 -0.197 0.000 2.017 115 L HA -0.110 4.229 4.340 -0.001 0.000 0.208 115 L C 3.407 180.039 176.870 -0.397 0.000 1.073 115 L CA 1.363 56.023 54.840 -0.300 0.000 0.745 115 L CB -0.443 41.428 42.059 -0.312 0.000 0.894 115 L HN 0.349 nan 8.230 nan 0.000 0.432 116 A N -0.635 122.049 122.820 -0.228 0.000 1.940 116 A HA -0.294 4.026 4.320 -0.001 0.000 0.219 116 A C 2.099 179.687 177.584 0.008 0.000 1.176 116 A CA 1.571 53.555 52.037 -0.088 0.000 0.631 116 A CB -0.823 18.156 19.000 -0.035 0.000 0.814 116 A HN 0.424 nan 8.150 nan 0.000 0.446 117 F N 0.215 120.044 119.950 -0.202 0.000 2.102 117 F HA -0.235 4.292 4.527 -0.001 0.000 0.298 117 F C 2.584 178.403 175.800 0.032 0.000 1.105 117 F CA 1.728 59.648 58.000 -0.133 0.000 1.239 117 F CB -0.554 38.155 39.000 -0.486 0.000 0.991 117 F HN 0.315 nan 8.300 nan 0.000 0.474 118 C N -0.125 119.261 119.300 0.144 0.000 2.398 118 C HA -0.251 4.209 4.460 -0.001 0.000 0.276 118 C C 2.703 177.886 174.990 0.322 0.000 1.222 118 C CA 1.739 60.891 59.018 0.222 0.000 1.746 118 C CB -1.745 26.159 27.740 0.273 0.000 2.039 118 C HN 0.540 nan 8.230 nan 0.000 0.470 119 H N 0.455 119.649 119.070 0.206 0.000 2.389 119 H HA -0.110 4.446 4.556 -0.001 0.000 0.299 119 H C 2.442 177.862 175.328 0.154 0.000 1.081 119 H CA 1.427 57.642 56.048 0.279 0.000 1.345 119 H CB -0.118 29.781 29.762 0.229 0.000 1.393 119 H HN 0.595 nan 8.280 nan 0.000 0.520 120 S N 0.405 116.208 115.700 0.172 0.000 2.507 120 S HA -0.131 4.338 4.470 -0.001 0.000 0.235 120 S C 0.809 175.238 174.600 -0.285 0.000 0.988 120 S CA 0.892 59.067 58.200 -0.043 0.000 0.944 120 S CB -0.229 62.923 63.200 -0.080 0.000 0.762 120 S HN 0.481 nan 8.310 nan 0.000 0.526 121 H N 1.538 120.487 119.070 -0.202 0.000 2.469 121 H HA 0.397 4.952 4.556 -0.001 0.000 0.286 121 H C 0.536 175.734 175.328 -0.216 0.000 1.106 121 H CA -0.078 55.832 56.048 -0.230 0.000 1.055 121 H CB 0.117 29.710 29.762 -0.282 0.000 1.618 121 H HN 0.481 nan 8.280 nan 0.000 0.559 122 R N -1.681 118.641 120.500 -0.295 0.000 3.591 122 R HA -0.166 4.173 4.340 -0.001 0.000 0.268 122 R C -1.392 174.644 176.300 -0.439 0.000 1.102 122 R CA 0.676 56.237 56.100 -0.898 0.000 0.732 122 R CB -3.262 26.488 30.300 -0.917 0.000 1.117 122 R HN 0.130 nan 8.270 nan 0.000 0.472 123 V N 0.953 120.935 119.914 0.115 0.000 2.398 123 V HA 0.444 4.563 4.120 -0.001 0.000 0.286 123 V C 0.422 176.865 176.094 0.582 0.000 1.026 123 V CA -0.893 61.606 62.300 0.332 0.000 0.868 123 V CB 1.750 33.745 31.823 0.286 0.000 0.982 123 V HN 0.337 nan 8.190 nan 0.000 0.443 124 L N 4.546 126.061 121.223 0.487 0.000 2.287 124 L HA 0.439 4.778 4.340 -0.001 0.000 0.287 124 L C 1.124 178.090 176.870 0.161 0.000 1.022 124 L CA -0.324 54.692 54.840 0.293 0.000 0.814 124 L CB 1.368 43.475 42.059 0.081 0.000 1.217 124 L HN 0.813 nan 8.230 nan 0.000 0.420 125 H N 5.513 124.622 119.070 0.065 0.000 2.307 125 H HA -0.052 4.503 4.556 -0.001 0.000 0.303 125 H C 1.193 176.407 175.328 -0.190 0.000 1.073 125 H CA 1.921 57.885 56.048 -0.141 0.000 1.338 125 H CB 0.582 30.198 29.762 -0.242 0.000 1.389 125 H HN 0.788 nan 8.280 nan 0.000 0.503 126 R N -0.578 119.935 120.500 0.021 0.000 3.603 126 R HA -0.183 4.156 4.340 -0.001 0.000 0.479 126 R C -0.715 175.566 176.300 -0.032 0.000 0.745 126 R CA 1.364 57.378 56.100 -0.144 0.000 1.476 126 R CB -1.243 28.816 30.300 -0.401 0.000 2.147 126 R HN 0.417 nan 8.270 nan 0.000 0.447 127 D N 0.154 120.645 120.400 0.151 0.000 3.100 127 D HA 0.250 4.889 4.640 -0.001 0.000 0.350 127 D C -0.818 175.520 176.300 0.064 0.000 1.310 127 D CA -0.219 53.839 54.000 0.097 0.000 0.741 127 D CB 0.338 41.149 40.800 0.018 0.000 1.248 127 D HN 0.162 nan 8.370 nan 0.000 0.527 128 L N 1.940 123.128 121.223 -0.057 0.000 2.360 128 L HA 0.352 4.692 4.340 -0.001 0.000 0.276 128 L C 0.509 177.185 176.870 -0.324 0.000 1.121 128 L CA 0.292 54.953 54.840 -0.300 0.000 0.845 128 L CB 0.471 42.358 42.059 -0.286 0.000 1.143 128 L HN 0.135 nan 8.230 nan 0.000 0.452 129 K N 2.276 122.430 120.400 -0.410 0.000 2.579 129 K HA 0.443 4.762 4.320 -0.001 0.000 0.284 129 K C -2.777 173.587 176.600 -0.394 0.000 0.990 129 K CA -1.640 54.254 56.287 -0.654 0.000 0.880 129 K CB 1.491 33.683 32.500 -0.514 0.000 1.488 129 K HN -0.088 nan 8.250 nan 0.000 0.425 130 P HA -0.150 nan 4.420 nan 0.000 0.219 130 P C 0.718 177.953 177.300 -0.108 0.000 1.146 130 P CA 1.247 64.261 63.100 -0.143 0.000 0.808 130 P CB 0.192 31.877 31.700 -0.025 0.000 0.779 131 Q N -1.152 118.583 119.800 -0.109 0.000 2.230 131 Q HA -0.047 4.292 4.340 -0.001 0.000 0.202 131 Q C 1.268 177.206 176.000 -0.103 0.000 0.963 131 Q CA 0.997 56.750 55.803 -0.084 0.000 0.866 131 Q CB -0.596 28.100 28.738 -0.070 0.000 0.931 131 Q HN 0.233 nan 8.270 nan 0.000 0.452 132 N N -0.550 118.071 118.700 -0.132 0.000 2.270 132 N HA 0.134 4.873 4.740 -0.001 0.000 0.198 132 N C -0.817 174.600 175.510 -0.156 0.000 1.117 132 N CA 0.251 53.225 53.050 -0.127 0.000 0.845 132 N CB 0.575 38.989 38.487 -0.121 0.000 0.980 132 N HN 0.181 nan 8.380 nan 0.000 0.486 133 L N 1.183 122.307 121.223 -0.165 0.000 2.325 133 L HA 0.506 4.846 4.340 -0.001 0.000 0.281 133 L C -0.549 176.214 176.870 -0.179 0.000 1.004 133 L CA -0.566 54.166 54.840 -0.180 0.000 0.823 133 L CB 1.729 43.671 42.059 -0.195 0.000 1.236 133 L HN -0.252 nan 8.230 nan 0.000 0.415 134 L N 4.977 126.087 121.223 -0.189 0.000 2.346 134 L HA 0.671 5.010 4.340 -0.001 0.000 0.274 134 L C -0.272 176.452 176.870 -0.243 0.000 1.007 134 L CA -0.756 53.963 54.840 -0.202 0.000 0.818 134 L CB 2.154 44.098 42.059 -0.192 0.000 1.284 134 L HN 0.553 nan 8.230 nan 0.000 0.424 135 I N -0.398 120.023 120.570 -0.248 0.000 2.740 135 I HA 0.665 4.834 4.170 -0.001 0.000 0.303 135 I C -0.859 175.154 176.117 -0.174 0.000 1.044 135 I CA -0.645 60.497 61.300 -0.263 0.000 1.064 135 I CB 2.084 39.863 38.000 -0.368 0.000 1.249 135 I HN 0.643 nan 8.210 nan 0.000 0.433 136 N N 1.055 119.676 118.700 -0.133 0.000 2.815 136 N HA 0.371 5.110 4.740 -0.001 0.000 0.315 136 N C 0.579 176.026 175.510 -0.106 0.000 1.320 136 N CA -0.134 52.860 53.050 -0.094 0.000 0.846 136 N CB 0.569 39.014 38.487 -0.070 0.000 1.344 136 N HN 0.748 nan 8.380 nan 0.000 0.593 137 T N -3.265 111.223 114.554 -0.111 0.000 2.995 137 T HA 0.001 4.350 4.350 -0.001 0.000 0.269 137 T C 0.552 175.207 174.700 -0.075 0.000 1.091 137 T CA 1.094 63.111 62.100 -0.138 0.000 1.128 137 T CB -0.345 68.439 68.868 -0.140 0.000 0.891 137 T HN 0.551 nan 8.240 nan 0.000 0.492 138 E N 1.070 121.242 120.200 -0.045 0.000 2.489 138 E HA 0.407 4.756 4.350 -0.001 0.000 0.193 138 E C 1.512 178.107 176.600 -0.008 0.000 1.057 138 E CA 0.477 56.863 56.400 -0.023 0.000 0.866 138 E CB -0.256 29.435 29.700 -0.016 0.000 0.916 138 E HN 0.634 nan 8.360 nan 0.000 0.500 139 G N -0.235 108.568 108.800 0.005 0.000 2.176 139 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.232 139 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.232 139 G C 0.452 175.439 174.900 0.144 0.000 0.986 139 G CA -0.137 44.996 45.100 0.056 0.000 0.643 139 G HN 0.520 nan 8.290 nan 0.000 0.522 140 A N -0.291 122.571 122.820 0.070 0.000 2.351 140 A HA 0.809 5.128 4.320 -0.001 0.000 0.257 140 A C 0.055 177.621 177.584 -0.031 0.000 1.087 140 A CA 0.351 52.411 52.037 0.038 0.000 0.798 140 A CB 0.829 19.817 19.000 -0.019 0.000 1.033 140 A HN 1.392 nan 8.150 nan 0.000 0.488 141 I N 0.358 120.876 120.570 -0.087 0.000 2.619 141 I HA 0.502 4.671 4.170 -0.001 0.000 0.292 141 I C -0.962 175.068 176.117 -0.145 0.000 1.100 141 I CA -0.540 60.615 61.300 -0.242 0.000 1.043 141 I CB 1.787 39.483 38.000 -0.506 0.000 1.239 141 I HN 0.710 nan 8.210 nan 0.000 0.420 142 K N 7.297 127.611 120.400 -0.143 0.000 2.422 142 K HA 0.539 4.859 4.320 -0.001 0.000 0.251 142 K C -1.384 175.179 176.600 -0.062 0.000 0.933 142 K CA -0.830 55.413 56.287 -0.073 0.000 0.798 142 K CB 2.518 34.989 32.500 -0.049 0.000 1.238 142 K HN 0.495 nan 8.250 nan 0.000 0.428 143 L N 2.311 123.536 121.223 0.005 0.000 2.455 143 L HA 0.332 4.671 4.340 -0.001 0.000 0.272 143 L C 0.225 177.217 176.870 0.202 0.000 1.174 143 L CA -0.001 54.864 54.840 0.041 0.000 0.869 143 L CB 0.560 42.694 42.059 0.126 0.000 1.130 143 L HN 0.756 nan 8.230 nan 0.000 0.474 144 A N 2.223 125.105 122.820 0.103 0.000 2.486 144 A HA 0.574 4.894 4.320 -0.001 0.000 0.289 144 A C -0.615 177.059 177.584 0.150 0.000 1.176 144 A CA -0.447 51.689 52.037 0.165 0.000 0.757 144 A CB 1.302 20.281 19.000 -0.035 0.000 1.337 144 A HN 0.726 nan 8.150 nan 0.000 0.423 145 D N -1.304 119.185 120.400 0.149 0.000 3.729 145 D HA -0.139 4.501 4.640 -0.001 0.000 0.242 145 D C -0.898 175.402 176.300 -0.000 0.000 1.091 145 D CA 0.635 54.698 54.000 0.104 0.000 1.096 145 D CB -0.927 39.889 40.800 0.026 0.000 0.901 145 D HN 0.423 nan 8.370 nan 0.000 0.416 146 F N 0.497 120.442 119.950 -0.008 0.000 2.713 146 F HA 0.330 4.857 4.527 -0.001 0.000 0.294 146 F C 2.157 177.907 175.800 -0.082 0.000 1.152 146 F CA 0.233 58.158 58.000 -0.126 0.000 1.385 146 F CB 0.542 39.530 39.000 -0.020 0.000 0.981 146 F HN 0.348 nan 8.300 nan 0.000 0.514 147 G N 0.079 108.909 108.800 0.051 0.000 2.422 147 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.218 147 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.218 147 G C 1.456 176.292 174.900 -0.105 0.000 1.146 147 G CA 0.552 45.624 45.100 -0.046 0.000 0.769 147 G HN 0.395 nan 8.290 nan 0.000 0.547 148 L N 0.740 121.870 121.223 -0.156 0.000 2.607 148 L HA 0.399 4.738 4.340 -0.001 0.000 0.228 148 L C 1.531 178.284 176.870 -0.195 0.000 1.123 148 L CA -0.510 54.237 54.840 -0.154 0.000 0.890 148 L CB 0.057 42.014 42.059 -0.169 0.000 1.103 148 L HN 0.191 nan 8.230 nan 0.000 0.468 149 A N 0.927 123.625 122.820 -0.203 0.000 2.386 149 A HA 0.534 4.854 4.320 -0.001 0.000 0.248 149 A C 0.057 177.648 177.584 0.011 0.000 1.082 149 A CA 0.007 51.967 52.037 -0.128 0.000 0.789 149 A CB 0.315 19.320 19.000 0.008 0.000 1.025 149 A HN 0.181 nan 8.150 nan 0.000 0.490 150 R N 0.166 120.698 120.500 0.053 0.000 2.686 150 R HA 0.598 4.937 4.340 -0.001 0.000 0.283 150 R C -0.525 175.887 176.300 0.186 0.000 0.978 150 R CA -0.431 55.736 56.100 0.112 0.000 0.897 150 R CB 1.827 32.185 30.300 0.097 0.000 1.192 150 R HN 0.870 nan 8.270 nan 0.000 0.457 151 A N 2.600 125.511 122.820 0.153 0.000 2.409 151 A HA 0.405 4.725 4.320 -0.001 0.000 0.262 151 A C 0.099 177.788 177.584 0.175 0.000 1.113 151 A CA -0.303 51.803 52.037 0.115 0.000 0.790 151 A CB -0.349 18.681 19.000 0.050 0.000 1.046 151 A HN 0.670 nan 8.150 nan 0.000 0.496 152 F N 1.545 121.523 119.950 0.047 0.000 2.928 152 F HA 0.491 5.017 4.527 -0.001 0.000 0.337 152 F C 1.085 176.894 175.800 0.015 0.000 1.259 152 F CA -0.532 57.490 58.000 0.036 0.000 1.267 152 F CB -0.260 38.758 39.000 0.031 0.000 0.986 152 F HN 0.482 nan 8.300 nan 0.000 0.507 153 G N 0.642 109.388 108.800 -0.090 0.000 2.442 153 G HA2 -0.049 3.910 3.960 -0.001 0.000 0.219 153 G HA3 -0.049 3.910 3.960 -0.001 0.000 0.219 153 G C 0.417 175.321 174.900 0.007 0.000 1.141 153 G CA 0.963 46.016 45.100 -0.079 0.000 0.763 153 G HN 0.312 nan 8.290 nan 0.000 0.554 154 V N 1.039 120.985 119.914 0.054 0.000 2.715 154 V HA 0.391 4.511 4.120 -0.001 0.000 0.310 154 V C -2.111 174.044 176.094 0.102 0.000 1.054 154 V CA -1.756 60.577 62.300 0.056 0.000 0.928 154 V CB 2.317 34.168 31.823 0.047 0.000 1.007 154 V HN -0.021 nan 8.190 nan 0.000 0.437 155 P HA 0.059 nan 4.420 nan 0.000 0.264 155 P C -0.774 176.645 177.300 0.199 0.000 1.183 155 P CA 0.110 63.208 63.100 -0.004 0.000 0.763 155 P CB 0.267 31.672 31.700 -0.492 0.000 0.807 156 V N 5.406 125.505 119.914 0.308 0.000 2.432 156 V HA 0.177 4.297 4.120 -0.001 0.000 0.271 156 V C 1.067 177.492 176.094 0.552 0.000 1.046 156 V CA -0.274 62.265 62.300 0.399 0.000 0.945 156 V CB 0.188 32.218 31.823 0.345 0.000 0.992 156 V HN 0.457 nan 8.190 nan 0.000 0.471 157 R N 2.393 123.169 120.500 0.461 0.000 2.491 157 R HA 0.217 4.557 4.340 -0.001 0.000 0.283 157 R C 0.539 177.030 176.300 0.319 0.000 1.072 157 R CA -0.059 56.197 56.100 0.260 0.000 1.048 157 R CB 0.661 31.048 30.300 0.146 0.000 0.983 157 R HN 0.762 nan 8.270 nan 0.000 0.450 158 T N 2.604 117.180 114.554 0.037 0.000 2.930 158 T HA 0.079 4.428 4.350 -0.001 0.000 0.306 158 T C -0.436 174.411 174.700 0.245 0.000 1.045 158 T CA -0.088 61.981 62.100 -0.052 0.000 1.134 158 T CB 0.187 68.816 68.868 -0.398 0.000 0.961 158 T HN 0.170 nan 8.240 nan 0.000 0.545 159 Y N 2.263 122.595 120.300 0.052 0.000 2.316 159 Y HA 0.438 4.987 4.550 -0.001 0.000 0.324 159 Y C 1.304 177.191 175.900 -0.022 0.000 1.267 159 Y CA -1.218 56.919 58.100 0.062 0.000 1.311 159 Y CB 0.892 39.429 38.460 0.129 0.000 1.267 159 Y HN 0.688 nan 8.280 nan 0.000 0.516 160 T N -1.407 113.204 114.554 0.095 0.000 2.912 160 T HA 0.354 4.704 4.350 -0.001 0.000 0.288 160 T C -0.489 174.211 174.700 0.001 0.000 1.030 160 T CA -0.624 61.430 62.100 -0.077 0.000 1.020 160 T CB 1.093 69.860 68.868 -0.167 0.000 1.056 160 T HN 0.804 nan 8.240 nan 0.000 0.480 161 H N -1.855 117.253 119.070 0.064 0.000 2.958 161 H HA -0.140 4.415 4.556 -0.001 0.000 0.274 161 H C 0.267 175.639 175.328 0.074 0.000 1.184 161 H CA 1.058 57.137 56.048 0.052 0.000 1.143 161 H CB -1.460 28.319 29.762 0.028 0.000 1.297 161 H HN 0.935 nan 8.280 nan 0.000 0.356 162 E N 0.660 120.965 120.200 0.175 0.000 2.392 162 E HA 0.307 4.656 4.350 -0.001 0.000 0.264 162 E C -0.113 176.553 176.600 0.109 0.000 1.024 162 E CA -0.111 56.389 56.400 0.167 0.000 0.903 162 E CB 0.956 30.768 29.700 0.186 0.000 0.963 162 E HN 0.137 nan 8.360 nan 0.000 0.432 163 V N 5.953 125.918 119.914 0.086 0.000 2.427 163 V HA 0.497 4.617 4.120 -0.001 0.000 0.286 163 V C -0.860 175.252 176.094 0.031 0.000 1.034 163 V CA -0.227 62.104 62.300 0.053 0.000 0.893 163 V CB 1.131 32.979 31.823 0.041 0.000 0.982 163 V HN 0.524 nan 8.190 nan 0.000 0.452 164 V N 2.795 122.718 119.914 0.015 0.000 2.932 164 V HA 0.610 4.729 4.120 -0.001 0.000 0.307 164 V C -0.165 175.906 176.094 -0.039 0.000 1.147 164 V CA -0.429 61.876 62.300 0.007 0.000 0.951 164 V CB 1.584 33.428 31.823 0.035 0.000 1.031 164 V HN 0.913 nan 8.190 nan 0.000 0.426 165 T N 0.930 115.443 114.554 -0.068 0.000 2.794 165 T HA 0.570 4.919 4.350 -0.001 0.000 0.296 165 T C 0.588 175.290 174.700 0.002 0.000 0.949 165 T CA -0.275 61.730 62.100 -0.157 0.000 1.101 165 T CB 0.838 69.564 68.868 -0.237 0.000 0.905 165 T HN 0.640 nan 8.240 nan 0.000 0.516 166 L N 1.771 123.019 121.223 0.041 0.000 2.585 166 L HA 0.216 4.555 4.340 -0.001 0.000 0.226 166 L C 1.643 178.673 176.870 0.267 0.000 1.113 166 L CA -0.337 54.599 54.840 0.159 0.000 0.876 166 L CB -0.175 41.973 42.059 0.150 0.000 1.072 166 L HN 0.688 nan 8.230 nan 0.000 0.468 167 W N -0.021 121.234 121.300 -0.074 0.000 2.350 167 W HA -0.191 4.469 4.660 -0.001 0.000 0.289 167 W C 1.542 177.846 176.519 -0.359 0.000 1.215 167 W CA 0.769 57.917 57.345 -0.328 0.000 1.236 167 W CB -0.795 28.236 29.460 -0.714 0.000 1.130 167 W HN 0.198 nan 8.180 nan 0.000 0.541 168 Y N -1.074 119.494 120.300 0.447 0.000 2.584 168 Y HA 0.281 4.830 4.550 -0.001 0.000 0.254 168 Y C 1.132 177.291 175.900 0.432 0.000 1.177 168 Y CA -0.729 57.620 58.100 0.416 0.000 1.216 168 Y CB -0.448 38.177 38.460 0.275 0.000 1.172 168 Y HN -0.314 nan 8.280 nan 0.000 0.529 169 R N 1.619 122.360 120.500 0.401 0.000 2.357 169 R HA 0.655 4.994 4.340 -0.001 0.000 0.296 169 R C -0.060 176.223 176.300 -0.029 0.000 1.052 169 R CA -0.322 55.908 56.100 0.217 0.000 0.988 169 R CB 0.618 30.995 30.300 0.130 0.000 1.025 169 R HN 0.203 nan 8.270 nan 0.000 0.469 170 A N 5.728 128.404 122.820 -0.241 0.000 2.371 170 A HA 0.318 4.637 4.320 -0.001 0.000 0.257 170 A C -1.720 175.504 177.584 -0.600 0.000 1.089 170 A CA -1.547 49.974 52.037 -0.861 0.000 0.794 170 A CB 0.418 19.176 19.000 -0.402 0.000 1.029 170 A HN 0.744 nan 8.150 nan 0.000 0.488 171 P HA -0.206 nan 4.420 nan 0.000 0.217 171 P C 1.086 178.430 177.300 0.074 0.000 1.150 171 P CA 1.582 64.541 63.100 -0.235 0.000 0.832 171 P CB 0.035 31.715 31.700 -0.032 0.000 0.787 172 E N 0.753 121.036 120.200 0.139 0.000 2.160 172 E HA -0.159 4.190 4.350 -0.001 0.000 0.195 172 E C 2.114 178.757 176.600 0.072 0.000 0.991 172 E CA 1.093 57.669 56.400 0.293 0.000 0.810 172 E CB -1.242 28.635 29.700 0.294 0.000 0.742 172 E HN 0.306 nan 8.360 nan 0.000 0.466 173 I N 0.989 121.539 120.570 -0.034 0.000 2.202 173 I HA -0.234 3.935 4.170 -0.001 0.000 0.242 173 I C 2.710 178.793 176.117 -0.056 0.000 1.091 173 I CA 0.873 62.115 61.300 -0.098 0.000 1.368 173 I CB -0.299 37.645 38.000 -0.094 0.000 1.058 173 I HN 0.008 nan 8.210 nan 0.000 0.410 174 L N 0.262 121.465 121.223 -0.034 0.000 2.131 174 L HA -0.177 4.162 4.340 -0.001 0.000 0.210 174 L C 2.149 179.037 176.870 0.030 0.000 1.092 174 L CA 1.149 55.980 54.840 -0.015 0.000 0.759 174 L CB -0.353 41.679 42.059 -0.044 0.000 0.903 174 L HN 0.289 nan 8.230 nan 0.000 0.435 175 L N -0.531 120.733 121.223 0.068 0.000 2.591 175 L HA 0.174 4.513 4.340 -0.001 0.000 0.228 175 L C 1.222 178.109 176.870 0.028 0.000 1.133 175 L CA 0.450 55.348 54.840 0.097 0.000 0.880 175 L CB -0.189 41.943 42.059 0.122 0.000 1.033 175 L HN 0.455 nan 8.230 nan 0.000 0.450 176 G N 0.176 108.970 108.800 -0.010 0.000 2.130 176 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.216 176 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.216 176 G C 0.422 175.277 174.900 -0.075 0.000 0.999 176 G CA -0.123 44.947 45.100 -0.051 0.000 0.686 176 G HN 0.431 nan 8.290 nan 0.000 0.515 177 C N -0.644 118.618 119.300 -0.064 0.000 2.702 177 C HA 0.574 5.033 4.460 -0.001 0.000 0.411 177 C C 1.962 176.852 174.990 -0.166 0.000 1.286 177 C CA 0.541 59.516 59.018 -0.072 0.000 1.979 177 C CB 0.978 28.714 27.740 -0.007 0.000 2.728 177 C HN 0.570 nan 8.230 nan 0.000 0.652 178 K N 0.515 120.792 120.400 -0.205 0.000 2.186 178 K HA 0.081 4.400 4.320 -0.001 0.000 0.202 178 K C -0.335 175.909 176.600 -0.592 0.000 1.052 178 K CA 0.870 56.908 56.287 -0.416 0.000 0.965 178 K CB 0.046 32.238 32.500 -0.513 0.000 0.746 178 K HN 0.803 nan 8.250 nan 0.000 0.457 179 Y N -0.561 119.701 120.300 -0.064 0.000 2.409 179 Y HA 0.267 4.816 4.550 -0.001 0.000 0.343 179 Y C -0.575 175.275 175.900 -0.083 0.000 0.973 179 Y CA -1.306 56.774 58.100 -0.033 0.000 1.064 179 Y CB 0.898 39.372 38.460 0.024 0.000 1.207 179 Y HN -0.117 nan 8.280 nan 0.000 0.452 180 Y N 1.369 121.760 120.300 0.151 0.000 2.457 180 Y HA 0.342 4.892 4.550 -0.001 0.000 0.341 180 Y C 0.866 176.747 175.900 -0.030 0.000 1.240 180 Y CA 0.455 58.576 58.100 0.036 0.000 1.437 180 Y CB 0.933 39.389 38.460 -0.007 0.000 1.328 180 Y HN 0.615 nan 8.280 nan 0.000 0.588 181 S N -1.536 114.214 115.700 0.083 0.000 2.661 181 S HA 0.232 4.702 4.470 -0.001 0.000 0.285 181 S C 0.733 175.201 174.600 -0.220 0.000 1.138 181 S CA -0.237 57.888 58.200 -0.125 0.000 0.855 181 S CB 1.124 64.283 63.200 -0.068 0.000 1.136 181 S HN 0.752 nan 8.310 nan 0.000 0.484 182 T N -0.955 113.334 114.554 -0.443 0.000 2.802 182 T HA -0.152 4.197 4.350 -0.001 0.000 0.269 182 T C 1.976 176.587 174.700 -0.148 0.000 1.062 182 T CA 1.547 63.324 62.100 -0.539 0.000 1.133 182 T CB -1.125 67.297 68.868 -0.744 0.000 0.852 182 T HN 1.107 nan 8.240 nan 0.000 0.485 183 A N 1.789 124.580 122.820 -0.048 0.000 2.024 183 A HA 0.034 4.353 4.320 -0.001 0.000 0.220 183 A C 2.739 180.414 177.584 0.152 0.000 1.164 183 A CA 1.828 53.905 52.037 0.067 0.000 0.643 183 A CB -1.131 17.896 19.000 0.045 0.000 0.806 183 A HN 0.877 nan 8.150 nan 0.000 0.451 184 V N -1.827 118.164 119.914 0.127 0.000 2.407 184 V HA -0.212 3.907 4.120 -0.001 0.000 0.248 184 V C 1.736 177.978 176.094 0.245 0.000 1.055 184 V CA 2.471 64.888 62.300 0.195 0.000 1.049 184 V CB -0.885 31.066 31.823 0.214 0.000 0.662 184 V HN 0.390 nan 8.190 nan 0.000 0.455 185 D N 0.585 121.103 120.400 0.196 0.000 2.144 185 D HA -0.050 4.589 4.640 -0.001 0.000 0.200 185 D C 2.177 178.605 176.300 0.214 0.000 0.978 185 D CA 1.468 55.595 54.000 0.212 0.000 0.833 185 D CB -0.139 40.836 40.800 0.292 0.000 0.961 185 D HN 0.434 nan 8.370 nan 0.000 0.470 186 I N 0.094 120.806 120.570 0.238 0.000 2.353 186 I HA -0.183 3.986 4.170 -0.001 0.000 0.248 186 I C 2.339 178.587 176.117 0.219 0.000 1.119 186 I CA 0.525 61.945 61.300 0.199 0.000 1.417 186 I CB -0.790 37.321 38.000 0.184 0.000 1.078 186 I HN 0.270 nan 8.210 nan 0.000 0.421 187 W N 2.301 123.672 121.300 0.118 0.000 2.318 187 W HA -0.258 4.401 4.660 -0.001 0.000 0.313 187 W C 2.516 179.146 176.519 0.186 0.000 1.221 187 W CA 2.002 59.431 57.345 0.140 0.000 1.266 187 W CB -0.262 29.276 29.460 0.130 0.000 1.150 187 W HN 0.101 nan 8.180 nan 0.000 0.496 188 S N 1.096 117.026 115.700 0.383 0.000 2.368 188 S HA -0.206 4.264 4.470 -0.001 0.000 0.225 188 S C 1.717 176.419 174.600 0.170 0.000 1.030 188 S CA 1.415 59.811 58.200 0.327 0.000 0.999 188 S CB -0.796 62.558 63.200 0.257 0.000 0.844 188 S HN 0.108 nan 8.310 nan 0.000 0.459 189 L N 1.868 123.156 121.223 0.107 0.000 2.083 189 L HA -0.000 4.339 4.340 -0.001 0.000 0.209 189 L C 2.496 179.431 176.870 0.107 0.000 1.083 189 L CA 1.660 56.544 54.840 0.073 0.000 0.752 189 L CB -1.491 40.598 42.059 0.050 0.000 0.899 189 L HN 0.385 nan 8.230 nan 0.000 0.433 190 G N -1.692 107.143 108.800 0.058 0.000 2.440 190 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.218 190 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.218 190 G C 1.696 176.584 174.900 -0.021 0.000 1.154 190 G CA 1.051 46.169 45.100 0.029 0.000 0.767 190 G HN 0.484 nan 8.290 nan 0.000 0.552 191 C N 0.218 119.475 119.300 -0.071 0.000 2.425 191 C HA 0.037 4.496 4.460 -0.001 0.000 0.277 191 C C 2.833 177.893 174.990 0.117 0.000 1.280 191 C CA 0.538 59.547 59.018 -0.015 0.000 1.744 191 C CB -0.939 26.914 27.740 0.189 0.000 1.989 191 C HN 0.474 nan 8.230 nan 0.000 0.491 192 I N -0.274 120.411 120.570 0.191 0.000 2.353 192 I HA -0.127 4.042 4.170 -0.001 0.000 0.248 192 I C 2.363 178.610 176.117 0.216 0.000 1.119 192 I CA 1.025 62.436 61.300 0.185 0.000 1.417 192 I CB -0.503 37.548 38.000 0.085 0.000 1.078 192 I HN 0.218 nan 8.210 nan 0.000 0.421 193 F N 2.365 122.333 119.950 0.031 0.000 2.069 193 F HA -0.288 4.238 4.527 -0.001 0.000 0.298 193 F C 2.485 178.279 175.800 -0.009 0.000 1.113 193 F CA 1.459 59.479 58.000 0.033 0.000 1.214 193 F CB -0.968 38.038 39.000 0.010 0.000 0.978 193 F HN 0.053 nan 8.300 nan 0.000 0.474 194 A N -0.067 122.653 122.820 -0.166 0.000 1.892 194 A HA -0.288 4.031 4.320 -0.001 0.000 0.218 194 A C 2.295 179.771 177.584 -0.180 0.000 1.188 194 A CA 1.973 53.811 52.037 -0.331 0.000 0.631 194 A CB -1.186 17.595 19.000 -0.366 0.000 0.822 194 A HN 0.604 nan 8.150 nan 0.000 0.447 195 E N -0.729 119.431 120.200 -0.065 0.000 2.077 195 E HA -0.198 4.152 4.350 -0.001 0.000 0.193 195 E C 2.066 178.684 176.600 0.030 0.000 0.989 195 E CA 1.404 57.797 56.400 -0.011 0.000 0.800 195 E CB -0.215 29.541 29.700 0.092 0.000 0.746 195 E HN 0.658 nan 8.360 nan 0.000 0.452 196 M N -0.045 119.614 119.600 0.098 0.000 2.149 196 M HA -0.171 4.308 4.480 -0.001 0.000 0.261 196 M C 2.205 178.550 176.300 0.076 0.000 1.064 196 M CA 1.045 56.427 55.300 0.136 0.000 1.102 196 M CB 0.048 32.799 32.600 0.252 0.000 1.369 196 M HN 0.111 nan 8.290 nan 0.000 0.408 197 V N -0.230 119.693 119.914 0.016 0.000 2.302 197 V HA -0.184 3.936 4.120 -0.001 0.000 0.243 197 V C 2.472 178.524 176.094 -0.071 0.000 1.036 197 V CA 2.254 64.531 62.300 -0.039 0.000 1.020 197 V CB -0.953 30.777 31.823 -0.155 0.000 0.657 197 V HN 0.594 nan 8.190 nan 0.000 0.453 198 T N -2.895 111.594 114.554 -0.109 0.000 3.081 198 T HA 0.033 4.383 4.350 -0.001 0.000 0.255 198 T C 1.148 175.797 174.700 -0.085 0.000 1.113 198 T CA 0.436 62.467 62.100 -0.115 0.000 1.082 198 T CB -0.088 68.683 68.868 -0.163 0.000 0.939 198 T HN 0.494 nan 8.240 nan 0.000 0.506 199 R N 0.248 120.713 120.500 -0.058 0.000 3.892 199 R HA -0.144 4.195 4.340 -0.001 0.000 0.441 199 R C 0.097 176.371 176.300 -0.043 0.000 1.052 199 R CA 1.273 57.349 56.100 -0.040 0.000 1.190 199 R CB -1.868 28.405 30.300 -0.045 0.000 1.808 199 R HN 0.796 nan 8.270 nan 0.000 0.538 200 R N -0.775 119.683 120.500 -0.071 0.000 2.764 200 R HA 0.760 5.099 4.340 -0.001 0.000 0.270 200 R C -0.923 175.298 176.300 -0.131 0.000 1.014 200 R CA -0.368 55.680 56.100 -0.086 0.000 0.904 200 R CB 1.285 31.515 30.300 -0.118 0.000 1.236 200 R HN 0.038 nan 8.270 nan 0.000 0.466 201 A N 1.688 124.404 122.820 -0.174 0.000 2.540 201 A HA 0.111 4.430 4.320 -0.001 0.000 0.239 201 A C 0.799 178.151 177.584 -0.387 0.000 1.061 201 A CA -0.476 51.400 52.037 -0.267 0.000 0.758 201 A CB 0.227 18.869 19.000 -0.595 0.000 0.991 201 A HN 0.714 nan 8.150 nan 0.000 0.502 202 L N 2.180 123.145 121.223 -0.431 0.000 2.072 202 L HA 0.180 4.520 4.340 -0.001 0.000 0.205 202 L C 0.042 176.461 176.870 -0.752 0.000 1.079 202 L CA 1.799 56.230 54.840 -0.682 0.000 0.752 202 L CB -0.285 41.209 42.059 -0.943 0.000 0.906 202 L HN 0.597 nan 8.230 nan 0.000 0.436 203 F N 1.141 120.913 119.950 -0.295 0.000 2.660 203 F HA 0.409 4.936 4.527 -0.001 0.000 0.352 203 F C -2.217 173.266 175.800 -0.527 0.000 1.257 203 F CA -2.837 55.001 58.000 -0.270 0.000 1.200 203 F CB 0.345 39.298 39.000 -0.079 0.000 1.473 203 F HN -0.010 nan 8.300 nan 0.000 0.561 204 P HA 0.212 nan 4.420 nan 0.000 0.232 204 P C 0.441 177.474 177.300 -0.446 0.000 1.814 204 P CA 0.206 62.505 63.100 -1.336 0.000 1.085 204 P CB 0.739 31.663 31.700 -1.294 0.000 1.901 205 G N 1.712 110.458 108.800 -0.090 0.000 2.448 205 G HA2 0.177 4.136 3.960 -0.001 0.000 0.285 205 G HA3 0.177 4.136 3.960 -0.001 0.000 0.285 205 G C 0.191 175.244 174.900 0.256 0.000 1.176 205 G CA -0.336 44.828 45.100 0.106 0.000 0.852 205 G HN 0.109 nan 8.290 nan 0.000 0.530 206 D N -0.958 119.529 120.400 0.144 0.000 2.327 206 D HA 0.137 4.776 4.640 -0.001 0.000 0.205 206 D C 1.427 177.774 176.300 0.079 0.000 0.989 206 D CA 1.022 55.098 54.000 0.128 0.000 0.873 206 D CB 0.546 41.388 40.800 0.071 0.000 0.955 206 D HN 0.485 nan 8.370 nan 0.000 0.515 207 S N -1.619 114.110 115.700 0.050 0.000 2.688 207 S HA 0.318 4.787 4.470 -0.001 0.000 0.275 207 S C 0.579 175.181 174.600 0.004 0.000 1.175 207 S CA -0.816 57.395 58.200 0.019 0.000 0.818 207 S CB 1.687 64.879 63.200 -0.012 0.000 1.157 207 S HN -0.148 nan 8.310 nan 0.000 0.482 208 E N -0.225 119.969 120.200 -0.010 0.000 2.072 208 E HA -0.088 4.261 4.350 -0.001 0.000 0.191 208 E C 1.617 178.179 176.600 -0.063 0.000 0.985 208 E CA 1.229 57.615 56.400 -0.023 0.000 0.801 208 E CB -0.258 29.433 29.700 -0.015 0.000 0.750 208 E HN 0.539 nan 8.360 nan 0.000 0.452 209 I N 1.728 122.244 120.570 -0.090 0.000 2.315 209 I HA -0.219 3.950 4.170 -0.001 0.000 0.248 209 I C 1.601 177.565 176.117 -0.255 0.000 1.117 209 I CA 1.474 62.669 61.300 -0.176 0.000 1.404 209 I CB -0.031 37.833 38.000 -0.227 0.000 1.071 209 I HN -0.025 nan 8.210 nan 0.000 0.419 210 D N -0.342 119.949 120.400 -0.182 0.000 2.144 210 D HA -0.208 4.432 4.640 -0.001 0.000 0.200 210 D C 1.985 178.260 176.300 -0.042 0.000 0.978 210 D CA 0.934 54.863 54.000 -0.119 0.000 0.833 210 D CB -0.022 40.739 40.800 -0.064 0.000 0.961 210 D HN 0.353 nan 8.370 nan 0.000 0.470 211 Q N 0.944 120.719 119.800 -0.041 0.000 2.061 211 Q HA -0.088 4.251 4.340 -0.001 0.000 0.204 211 Q C 2.320 178.225 176.000 -0.158 0.000 0.984 211 Q CA 1.044 56.822 55.803 -0.041 0.000 0.846 211 Q CB -0.484 28.258 28.738 0.006 0.000 0.902 211 Q HN 0.270 nan 8.270 nan 0.000 0.421 212 L N -0.835 120.240 121.223 -0.246 0.000 2.042 212 L HA -0.175 4.164 4.340 -0.001 0.000 0.210 212 L C 2.032 178.434 176.870 -0.780 0.000 1.076 212 L CA 0.995 55.475 54.840 -0.599 0.000 0.749 212 L CB -0.372 41.269 42.059 -0.696 0.000 0.893 212 L HN 0.257 nan 8.230 nan 0.000 0.432 213 F N -0.052 119.557 119.950 -0.569 0.000 2.186 213 F HA -0.124 4.402 4.527 -0.001 0.000 0.299 213 F C 2.685 178.522 175.800 0.061 0.000 1.090 213 F CA 1.018 58.915 58.000 -0.171 0.000 1.307 213 F CB -0.534 38.479 39.000 0.022 0.000 1.019 213 F HN -0.066 nan 8.300 nan 0.000 0.489 214 R N 0.092 120.672 120.500 0.134 0.000 2.091 214 R HA -0.168 4.172 4.340 -0.001 0.000 0.238 214 R C 2.249 178.571 176.300 0.037 0.000 1.136 214 R CA 1.763 57.931 56.100 0.113 0.000 0.959 214 R CB -0.713 29.649 30.300 0.103 0.000 0.856 214 R HN 0.290 nan 8.270 nan 0.000 0.437 215 I N 0.097 120.490 120.570 -0.296 0.000 2.179 215 I HA -0.282 3.888 4.170 -0.001 0.000 0.242 215 I C 1.971 178.214 176.117 0.211 0.000 1.088 215 I CA 1.149 62.184 61.300 -0.441 0.000 1.357 215 I CB -0.324 37.420 38.000 -0.426 0.000 1.051 215 I HN 0.026 nan 8.210 nan 0.000 0.409 216 F N 1.648 121.683 119.950 0.141 0.000 2.126 216 F HA -0.221 4.306 4.527 -0.001 0.000 0.299 216 F C 2.695 178.733 175.800 0.396 0.000 1.096 216 F CA 1.652 59.797 58.000 0.243 0.000 1.255 216 F CB -1.151 37.845 39.000 -0.006 0.000 0.997 216 F HN 0.208 nan 8.300 nan 0.000 0.479 217 R N -1.069 119.745 120.500 0.523 0.000 2.236 217 R HA 0.006 4.346 4.340 -0.001 0.000 0.208 217 R C 1.489 177.843 176.300 0.090 0.000 1.036 217 R CA 1.541 57.719 56.100 0.130 0.000 1.001 217 R CB -1.078 29.061 30.300 -0.268 0.000 0.896 217 R HN 0.063 nan 8.270 nan 0.000 0.464 218 T N 0.524 115.198 114.554 0.201 0.000 3.010 218 T HA 0.234 4.583 4.350 -0.001 0.000 0.252 218 T C 1.368 176.176 174.700 0.179 0.000 1.047 218 T CA 0.546 62.748 62.100 0.170 0.000 1.140 218 T CB 0.180 69.243 68.868 0.325 0.000 0.885 218 T HN 0.124 nan 8.240 nan 0.000 0.464 219 L N 0.323 121.712 121.223 0.277 0.000 2.766 219 L HA 0.421 4.760 4.340 -0.001 0.000 0.242 219 L C 1.029 178.115 176.870 0.361 0.000 1.136 219 L CA -0.371 54.641 54.840 0.286 0.000 0.933 219 L CB 0.099 42.276 42.059 0.198 0.000 1.241 219 L HN 0.396 nan 8.230 nan 0.000 0.522 220 G N 0.589 109.596 108.800 0.345 0.000 2.733 220 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.686 220 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.686 220 G C -0.240 174.798 174.900 0.231 0.000 1.373 220 G CA -0.703 44.573 45.100 0.293 0.000 0.838 220 G HN -0.023 nan 8.290 nan 0.000 0.588 221 T N 4.408 118.946 114.554 -0.028 0.000 2.814 221 T HA 0.500 4.849 4.350 -0.001 0.000 0.297 221 T C -1.427 173.047 174.700 -0.376 0.000 0.956 221 T CA -0.013 61.793 62.100 -0.489 0.000 1.123 221 T CB 1.231 69.713 68.868 -0.643 0.000 0.902 221 T HN 0.653 nan 8.240 nan 0.000 0.528 222 P HA 0.234 nan 4.420 nan 0.000 0.271 222 P C -0.807 176.327 177.300 -0.277 0.000 1.216 222 P CA -0.323 62.491 63.100 -0.475 0.000 0.776 222 P CB 0.709 31.975 31.700 -0.725 0.000 0.881 223 D N 0.358 120.664 120.400 -0.156 0.000 2.687 223 D HA 0.160 4.799 4.640 -0.001 0.000 0.264 223 D C 0.800 177.036 176.300 -0.107 0.000 1.091 223 D CA -0.627 53.284 54.000 -0.149 0.000 1.123 223 D CB 0.370 41.114 40.800 -0.092 0.000 1.407 223 D HN 0.116 nan 8.370 nan 0.000 0.591 224 E N -0.468 119.659 120.200 -0.122 0.000 2.265 224 E HA -0.047 4.302 4.350 -0.001 0.000 0.196 224 E C 1.946 178.544 176.600 -0.003 0.000 0.996 224 E CA 0.538 56.886 56.400 -0.087 0.000 0.832 224 E CB -0.070 29.568 29.700 -0.103 0.000 0.756 224 E HN 0.341 nan 8.360 nan 0.000 0.491 225 V N 0.662 120.581 119.914 0.008 0.000 2.283 225 V HA -0.185 3.934 4.120 -0.001 0.000 0.243 225 V C 2.485 178.632 176.094 0.087 0.000 1.039 225 V CA 1.223 63.547 62.300 0.040 0.000 1.016 225 V CB -0.394 31.445 31.823 0.027 0.000 0.650 225 V HN 0.066 nan 8.190 nan 0.000 0.449 226 V N -2.104 117.870 119.914 0.100 0.000 2.548 226 V HA -0.104 4.016 4.120 -0.001 0.000 0.249 226 V C 0.761 177.026 176.094 0.284 0.000 1.055 226 V CA 1.098 63.491 62.300 0.155 0.000 1.065 226 V CB -0.225 31.679 31.823 0.135 0.000 0.681 226 V HN 0.716 nan 8.190 nan 0.000 0.462 227 W N 1.866 123.171 121.300 0.009 0.000 2.534 227 W HA 0.469 5.129 4.660 -0.001 0.000 0.292 227 W C -3.293 173.204 176.519 -0.036 0.000 1.027 227 W CA -3.453 53.904 57.345 0.020 0.000 1.304 227 W CB 0.815 30.270 29.460 -0.008 0.000 1.187 227 W HN 0.034 nan 8.180 nan 0.000 0.356 228 P HA 0.280 nan 4.420 nan 0.000 0.267 228 P C 0.847 178.120 177.300 -0.045 0.000 1.205 228 P CA 2.082 65.221 63.100 0.065 0.000 0.765 228 P CB 0.880 32.637 31.700 0.096 0.000 0.828 229 G N 1.937 110.631 108.800 -0.177 0.000 2.195 229 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.246 229 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.246 229 G C 0.957 175.569 174.900 -0.480 0.000 0.984 229 G CA 0.151 45.099 45.100 -0.253 0.000 0.633 229 G HN 0.512 nan 8.290 nan 0.000 0.525 230 V N 1.794 121.272 119.914 -0.726 0.000 2.490 230 V HA -0.063 4.056 4.120 -0.001 0.000 0.250 230 V C 2.908 178.416 176.094 -0.976 0.000 1.061 230 V CA 3.694 65.356 62.300 -1.063 0.000 1.064 230 V CB -0.464 30.623 31.823 -1.227 0.000 0.670 230 V HN 1.067 nan 8.190 nan 0.000 0.461 231 T N -3.431 110.569 114.554 -0.923 0.000 3.118 231 T HA -0.001 4.348 4.350 -0.001 0.000 0.260 231 T C 1.550 175.963 174.700 -0.478 0.000 1.139 231 T CA 1.182 62.634 62.100 -1.081 0.000 1.085 231 T CB -0.114 68.353 68.868 -0.667 0.000 0.934 231 T HN 0.451 nan 8.240 nan 0.000 0.518 232 S N 0.695 116.175 115.700 -0.367 0.000 2.556 232 S HA 0.400 4.869 4.470 -0.001 0.000 0.216 232 S C 0.609 175.111 174.600 -0.164 0.000 0.970 232 S CA -0.335 57.742 58.200 -0.205 0.000 0.912 232 S CB -0.280 62.820 63.200 -0.166 0.000 0.790 232 S HN 0.517 nan 8.310 nan 0.000 0.504 233 M N 1.935 121.413 119.600 -0.203 0.000 2.243 233 M HA 0.172 4.652 4.480 -0.001 0.000 0.341 233 M C -1.646 174.626 176.300 -0.046 0.000 1.130 233 M CA -1.908 53.313 55.300 -0.132 0.000 1.162 233 M CB 0.076 32.567 32.600 -0.181 0.000 1.497 233 M HN -0.143 nan 8.290 nan 0.000 0.456 234 P HA -0.187 nan 4.420 nan 0.000 0.216 234 P C 0.233 177.520 177.300 -0.021 0.000 1.154 234 P CA 1.489 64.566 63.100 -0.037 0.000 0.865 234 P CB 0.153 31.826 31.700 -0.046 0.000 0.789 235 D N -3.466 116.941 120.400 0.012 0.000 2.395 235 D HA 0.028 4.667 4.640 -0.001 0.000 0.213 235 D C 0.108 176.451 176.300 0.072 0.000 1.110 235 D CA -0.245 53.775 54.000 0.033 0.000 0.835 235 D CB -0.024 40.807 40.800 0.052 0.000 0.965 235 D HN 0.216 nan 8.370 nan 0.000 0.505 236 Y N 2.291 122.545 120.300 -0.077 0.000 2.425 236 Y HA 0.119 4.668 4.550 -0.001 0.000 0.331 236 Y C -0.016 175.572 175.900 -0.521 0.000 1.157 236 Y CA 0.146 58.134 58.100 -0.187 0.000 1.372 236 Y CB 0.490 38.845 38.460 -0.175 0.000 1.253 236 Y HN -0.376 nan 8.280 nan 0.000 0.536 237 K N 7.686 126.855 120.400 -2.051 0.000 2.324 237 K HA 0.281 4.601 4.320 -0.001 0.000 0.253 237 K C -2.245 173.511 176.600 -1.407 0.000 0.932 237 K CA -1.915 53.489 56.287 -1.472 0.000 0.799 237 K CB 1.983 33.747 32.500 -1.228 0.000 1.154 237 K HN 0.364 nan 8.250 nan 0.000 0.425 238 P HA -0.110 nan 4.420 nan 0.000 0.233 238 P C 0.733 177.880 177.300 -0.255 0.000 1.167 238 P CA 0.758 63.681 63.100 -0.295 0.000 0.770 238 P CB 0.223 31.850 31.700 -0.123 0.000 0.837 239 S N -2.230 113.297 115.700 -0.289 0.000 2.603 239 S HA 0.044 4.514 4.470 -0.001 0.000 0.220 239 S C 0.652 175.235 174.600 -0.029 0.000 0.967 239 S CA -0.338 57.782 58.200 -0.133 0.000 0.920 239 S CB -1.061 62.087 63.200 -0.086 0.000 0.773 239 S HN -0.183 nan 8.310 nan 0.000 0.529 240 F N 4.300 124.092 119.950 -0.264 0.000 2.607 240 F HA 0.302 4.828 4.527 -0.001 0.000 0.374 240 F C -1.698 173.833 175.800 -0.449 0.000 1.104 240 F CA -2.736 55.061 58.000 -0.339 0.000 1.296 240 F CB -0.394 38.322 39.000 -0.474 0.000 1.085 240 F HN 0.129 nan 8.300 nan 0.000 0.584 241 P HA 0.033 nan 4.420 nan 0.000 0.272 241 P C -0.685 176.142 177.300 -0.788 0.000 1.223 241 P CA -0.321 62.346 63.100 -0.721 0.000 0.784 241 P CB 0.706 31.640 31.700 -1.276 0.000 0.923 242 K N 2.307 122.405 120.400 -0.503 0.000 2.357 242 K HA 0.241 4.560 4.320 -0.001 0.000 0.251 242 K C -0.671 175.860 176.600 -0.116 0.000 1.069 242 K CA -0.080 56.032 56.287 -0.292 0.000 0.994 242 K CB 0.323 32.742 32.500 -0.135 0.000 1.411 242 K HN 0.503 nan 8.250 nan 0.000 0.450 243 W N 1.238 122.473 121.300 -0.108 0.000 2.391 243 W HA 0.429 5.089 4.660 -0.001 0.000 0.311 243 W C 0.535 177.034 176.519 -0.033 0.000 1.087 243 W CA -1.698 55.611 57.345 -0.059 0.000 1.209 243 W CB 0.827 30.256 29.460 -0.052 0.000 1.273 243 W HN 0.421 nan 8.180 nan 0.000 0.482 244 A N 4.008 126.961 122.820 0.222 0.000 2.445 244 A HA 0.251 4.571 4.320 -0.001 0.000 0.242 244 A C 0.534 178.199 177.584 0.135 0.000 1.075 244 A CA -0.351 51.765 52.037 0.131 0.000 0.777 244 A CB 0.155 19.209 19.000 0.089 0.000 1.013 244 A HN 0.640 nan 8.150 nan 0.000 0.493 245 R N 1.870 122.443 120.500 0.122 0.000 2.296 245 R HA 0.143 4.483 4.340 -0.001 0.000 0.323 245 R C 0.484 176.840 176.300 0.094 0.000 1.067 245 R CA -0.163 56.017 56.100 0.134 0.000 0.946 245 R CB 0.306 30.694 30.300 0.147 0.000 0.991 245 R HN 0.903 nan 8.270 nan 0.000 0.448 246 Q N 2.434 122.277 119.800 0.072 0.000 2.454 246 Q HA 0.014 4.353 4.340 -0.001 0.000 0.247 246 Q C -0.758 175.273 176.000 0.051 0.000 1.028 246 Q CA -0.412 55.411 55.803 0.033 0.000 0.910 246 Q CB 0.654 29.386 28.738 -0.011 0.000 1.276 246 Q HN 0.570 nan 8.270 nan 0.000 0.489 247 D N 0.283 120.705 120.400 0.036 0.000 2.493 247 D HA -0.099 4.540 4.640 -0.001 0.000 0.240 247 D C -0.204 176.133 176.300 0.062 0.000 1.142 247 D CA -0.024 54.012 54.000 0.060 0.000 0.872 247 D CB 0.332 41.154 40.800 0.037 0.000 1.173 247 D HN 0.577 nan 8.370 nan 0.000 0.467 248 F N 2.457 122.392 119.950 -0.026 0.000 2.408 248 F HA -0.140 4.386 4.527 -0.001 0.000 0.300 248 F C 2.319 178.077 175.800 -0.069 0.000 1.090 248 F CA 1.290 59.262 58.000 -0.047 0.000 1.427 248 F CB -0.023 38.948 39.000 -0.048 0.000 1.070 248 F HN 0.456 nan 8.300 nan 0.000 0.549 249 S N -1.162 114.559 115.700 0.036 0.000 2.603 249 S HA -0.059 4.410 4.470 -0.001 0.000 0.229 249 S C 1.724 176.253 174.600 -0.117 0.000 0.972 249 S CA 0.208 58.386 58.200 -0.036 0.000 0.935 249 S CB -0.332 62.870 63.200 0.004 0.000 0.769 249 S HN 0.263 nan 8.310 nan 0.000 0.536 250 K N 1.117 121.426 120.400 -0.153 0.000 2.262 250 K HA 0.230 4.549 4.320 -0.001 0.000 0.200 250 K C 1.959 178.419 176.600 -0.233 0.000 1.049 250 K CA 0.647 56.839 56.287 -0.159 0.000 0.979 250 K CB -0.536 31.891 32.500 -0.121 0.000 0.773 250 K HN 0.387 nan 8.250 nan 0.000 0.474 251 V N 1.533 121.227 119.914 -0.367 0.000 2.358 251 V HA -0.111 4.008 4.120 -0.001 0.000 0.246 251 V C 1.485 177.345 176.094 -0.389 0.000 1.047 251 V CA 1.301 63.333 62.300 -0.447 0.000 1.035 251 V CB -0.392 30.974 31.823 -0.763 0.000 0.658 251 V HN 0.145 nan 8.190 nan 0.000 0.452 252 V N -3.803 115.887 119.914 -0.374 0.000 2.462 252 V HA 0.443 4.563 4.120 -0.001 0.000 0.257 252 V C -1.995 173.973 176.094 -0.211 0.000 0.944 252 V CA -1.401 60.716 62.300 -0.305 0.000 0.903 252 V CB 0.672 32.270 31.823 -0.375 0.000 1.128 252 V HN 0.172 nan 8.190 nan 0.000 0.486 253 P HA -0.040 nan 4.420 nan 0.000 0.216 253 P C -1.245 176.003 177.300 -0.087 0.000 1.153 253 P CA 1.975 65.007 63.100 -0.114 0.000 0.858 253 P CB -0.901 30.739 31.700 -0.100 0.000 0.789 254 P HA 0.010 nan 4.420 nan 0.000 0.242 254 P C 0.130 177.407 177.300 -0.038 0.000 1.197 254 P CA 0.380 63.447 63.100 -0.055 0.000 0.765 254 P CB -0.126 31.544 31.700 -0.052 0.000 0.936 255 L N 1.569 122.752 121.223 -0.068 0.000 2.371 255 L HA 0.190 4.530 4.340 -0.001 0.000 0.272 255 L C 0.633 177.503 176.870 -0.000 0.000 1.124 255 L CA -0.596 54.217 54.840 -0.044 0.000 0.816 255 L CB 0.173 42.143 42.059 -0.147 0.000 1.129 255 L HN -0.062 nan 8.230 nan 0.000 0.448 256 D N 1.915 122.350 120.400 0.059 0.000 2.393 256 D HA 0.007 4.646 4.640 -0.001 0.000 0.246 256 D C 0.706 177.039 176.300 0.055 0.000 1.275 256 D CA -0.051 53.990 54.000 0.070 0.000 0.979 256 D CB 0.359 41.228 40.800 0.116 0.000 1.101 256 D HN 0.615 nan 8.370 nan 0.000 0.505 257 E N -0.695 119.542 120.200 0.060 0.000 2.077 257 E HA -0.180 4.169 4.350 -0.001 0.000 0.193 257 E C 1.287 177.929 176.600 0.068 0.000 0.989 257 E CA 1.260 57.691 56.400 0.053 0.000 0.800 257 E CB -0.060 29.669 29.700 0.048 0.000 0.746 257 E HN 0.461 nan 8.360 nan 0.000 0.452 258 D N 0.119 120.594 120.400 0.126 0.000 2.097 258 D HA -0.109 4.530 4.640 -0.001 0.000 0.195 258 D C 2.024 178.319 176.300 -0.009 0.000 0.989 258 D CA 1.333 55.459 54.000 0.209 0.000 0.827 258 D CB -0.641 40.369 40.800 0.350 0.000 0.966 258 D HN 0.261 nan 8.370 nan 0.000 0.456 259 G N 0.650 109.342 108.800 -0.180 0.000 2.440 259 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.218 259 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.218 259 G C 1.721 176.430 174.900 -0.317 0.000 1.154 259 G CA 0.441 45.131 45.100 -0.683 0.000 0.767 259 G HN 0.231 nan 8.290 nan 0.000 0.552 260 R N 0.150 120.574 120.500 -0.125 0.000 2.092 260 R HA -0.004 4.335 4.340 -0.001 0.000 0.231 260 R C 2.893 179.143 176.300 -0.083 0.000 1.119 260 R CA 1.211 57.311 56.100 -0.001 0.000 0.970 260 R CB -0.450 29.904 30.300 0.090 0.000 0.864 260 R HN 0.412 nan 8.270 nan 0.000 0.440 261 S N 1.115 116.765 115.700 -0.083 0.000 2.368 261 S HA -0.125 4.345 4.470 -0.001 0.000 0.225 261 S C 1.917 176.421 174.600 -0.160 0.000 1.030 261 S CA 0.964 59.122 58.200 -0.071 0.000 0.999 261 S CB -0.126 63.145 63.200 0.119 0.000 0.844 261 S HN 0.214 nan 8.310 nan 0.000 0.459 262 L N 1.373 122.367 121.223 -0.382 0.000 2.017 262 L HA 0.086 4.425 4.340 -0.001 0.000 0.208 262 L C 2.188 178.928 176.870 -0.218 0.000 1.073 262 L CA 1.825 56.324 54.840 -0.570 0.000 0.745 262 L CB -1.018 40.505 42.059 -0.894 0.000 0.894 262 L HN 0.452 nan 8.230 nan 0.000 0.432 263 L N -0.507 120.654 121.223 -0.103 0.000 2.083 263 L HA -0.168 4.171 4.340 -0.001 0.000 0.209 263 L C 2.728 179.531 176.870 -0.112 0.000 1.083 263 L CA 2.086 56.936 54.840 0.017 0.000 0.752 263 L CB -0.828 41.253 42.059 0.036 0.000 0.899 263 L HN 0.611 nan 8.230 nan 0.000 0.433 264 S N -1.611 113.804 115.700 -0.476 0.000 2.402 264 S HA -0.235 4.234 4.470 -0.001 0.000 0.229 264 S C 1.857 176.268 174.600 -0.315 0.000 1.021 264 S CA 1.168 58.845 58.200 -0.871 0.000 0.974 264 S CB -0.613 61.788 63.200 -1.332 0.000 0.800 264 S HN 0.679 nan 8.310 nan 0.000 0.484 265 Q N 0.301 120.000 119.800 -0.170 0.000 2.230 265 Q HA 0.167 4.506 4.340 -0.001 0.000 0.202 265 Q C 2.170 178.184 176.000 0.023 0.000 0.963 265 Q CA 1.234 57.024 55.803 -0.021 0.000 0.866 265 Q CB -0.314 28.424 28.738 0.000 0.000 0.931 265 Q HN 0.644 nan 8.270 nan 0.000 0.452 266 M N -0.139 119.456 119.600 -0.008 0.000 2.419 266 M HA -0.026 4.453 4.480 -0.001 0.000 0.264 266 M C 1.055 177.350 176.300 -0.009 0.000 1.082 266 M CA 0.987 56.302 55.300 0.025 0.000 1.119 266 M CB 0.329 32.946 32.600 0.028 0.000 1.398 266 M HN 0.112 nan 8.290 nan 0.000 0.453 267 L N -0.657 120.518 121.223 -0.080 0.000 2.928 267 L HA 0.186 4.526 4.340 -0.001 0.000 0.246 267 L C 0.500 177.403 176.870 0.054 0.000 1.239 267 L CA -0.438 54.279 54.840 -0.204 0.000 1.035 267 L CB -0.529 41.348 42.059 -0.303 0.000 1.360 267 L HN 0.203 nan 8.230 nan 0.000 0.529 268 H N -0.162 118.921 119.070 0.021 0.000 2.886 268 H HA -0.061 4.494 4.556 -0.001 0.000 0.329 268 H C 0.466 175.811 175.328 0.027 0.000 1.044 268 H CA 0.658 56.710 56.048 0.007 0.000 1.456 268 H CB 0.900 30.654 29.762 -0.013 0.000 1.464 268 H HN 0.097 nan 8.280 nan 0.000 0.573 269 Y N 2.015 122.289 120.300 -0.043 0.000 2.114 269 Y HA -0.201 4.349 4.550 -0.001 0.000 0.284 269 Y C 1.420 176.762 175.900 -0.930 0.000 1.143 269 Y CA 1.689 59.609 58.100 -0.299 0.000 1.135 269 Y CB -0.132 38.231 38.460 -0.160 0.000 0.980 269 Y HN 0.606 nan 8.280 nan 0.000 0.499 270 D N 1.279 121.407 120.400 -0.453 0.000 2.346 270 D HA 0.011 4.650 4.640 -0.001 0.000 0.260 270 D C -1.779 174.325 176.300 -0.326 0.000 1.252 270 D CA -1.911 51.632 54.000 -0.763 0.000 0.895 270 D CB 1.101 41.786 40.800 -0.192 0.000 1.097 270 D HN 0.095 nan 8.370 nan 0.000 0.489 271 P HA -0.108 nan 4.420 nan 0.000 0.225 271 P C 0.699 177.961 177.300 -0.064 0.000 1.148 271 P CA 0.569 63.606 63.100 -0.104 0.000 0.779 271 P CB 0.474 32.152 31.700 -0.036 0.000 0.780 272 N N -0.032 118.632 118.700 -0.060 0.000 2.396 272 N HA -0.054 4.685 4.740 -0.001 0.000 0.180 272 N C 1.403 176.855 175.510 -0.097 0.000 1.028 272 N CA 0.886 53.911 53.050 -0.041 0.000 0.893 272 N CB -0.022 38.468 38.487 0.004 0.000 0.967 272 N HN 0.207 nan 8.380 nan 0.000 0.440 273 K N 0.436 120.710 120.400 -0.209 0.000 2.360 273 K HA 0.110 4.430 4.320 -0.001 0.000 0.196 273 K C 0.655 177.011 176.600 -0.407 0.000 1.049 273 K CA -0.191 55.873 56.287 -0.372 0.000 1.049 273 K CB 0.788 32.897 32.500 -0.651 0.000 0.881 273 K HN 0.093 nan 8.250 nan 0.000 0.542 274 R N 1.787 122.138 120.500 -0.249 0.000 2.570 274 R HA 0.103 4.442 4.340 -0.001 0.000 0.277 274 R C 0.089 176.377 176.300 -0.019 0.000 1.039 274 R CA -0.073 55.986 56.100 -0.068 0.000 1.065 274 R CB 0.187 30.519 30.300 0.053 0.000 0.964 274 R HN 0.041 nan 8.270 nan 0.000 0.428 275 I N 3.463 124.044 120.570 0.019 0.000 2.752 275 I HA -0.090 4.080 4.170 -0.001 0.000 0.287 275 I C 0.417 176.580 176.117 0.077 0.000 1.188 275 I CA 0.541 61.870 61.300 0.048 0.000 1.427 275 I CB 0.758 38.801 38.000 0.072 0.000 1.365 275 I HN 0.822 nan 8.210 nan 0.000 0.585 276 S N 5.815 121.565 115.700 0.084 0.000 2.624 276 S HA 0.365 4.834 4.470 -0.001 0.000 0.263 276 S C 1.126 175.801 174.600 0.125 0.000 1.287 276 S CA -0.142 58.127 58.200 0.114 0.000 0.990 276 S CB 1.567 64.831 63.200 0.107 0.000 0.950 276 S HN 0.821 nan 8.310 nan 0.000 0.561 277 A N 1.296 124.200 122.820 0.140 0.000 1.933 277 A HA -0.054 4.265 4.320 -0.001 0.000 0.218 277 A C 2.210 179.837 177.584 0.072 0.000 1.175 277 A CA 1.700 53.787 52.037 0.083 0.000 0.628 277 A CB -0.921 18.088 19.000 0.014 0.000 0.814 277 A HN 0.941 nan 8.150 nan 0.000 0.444 278 K N -0.393 120.058 120.400 0.086 0.000 2.002 278 K HA -0.097 4.223 4.320 -0.001 0.000 0.209 278 K C 2.216 178.879 176.600 0.106 0.000 1.048 278 K CA 1.267 57.602 56.287 0.080 0.000 0.930 278 K CB -0.333 32.215 32.500 0.081 0.000 0.714 278 K HN 0.373 nan 8.250 nan 0.000 0.438 279 A N 0.868 123.756 122.820 0.114 0.000 1.933 279 A HA -0.115 4.204 4.320 -0.001 0.000 0.218 279 A C 2.271 179.973 177.584 0.195 0.000 1.175 279 A CA 1.887 54.004 52.037 0.134 0.000 0.628 279 A CB -0.775 18.291 19.000 0.110 0.000 0.814 279 A HN 0.476 nan 8.150 nan 0.000 0.444 280 A N -0.340 122.599 122.820 0.199 0.000 1.972 280 A HA -0.024 4.296 4.320 -0.001 0.000 0.219 280 A C 2.067 179.914 177.584 0.438 0.000 1.169 280 A CA 1.402 53.613 52.037 0.290 0.000 0.635 280 A CB -0.553 18.582 19.000 0.226 0.000 0.810 280 A HN 0.487 nan 8.150 nan 0.000 0.446 281 L N -1.177 120.210 121.223 0.274 0.000 2.275 281 L HA -0.112 4.227 4.340 -0.001 0.000 0.215 281 L C 2.625 179.734 176.870 0.399 0.000 1.119 281 L CA 0.825 55.827 54.840 0.269 0.000 0.790 281 L CB -0.254 41.852 42.059 0.077 0.000 0.919 281 L HN 0.424 nan 8.230 nan 0.000 0.443 282 A N -2.326 120.684 122.820 0.316 0.000 2.275 282 A HA -0.032 4.287 4.320 -0.001 0.000 0.212 282 A C 0.863 178.604 177.584 0.262 0.000 1.201 282 A CA -0.158 52.030 52.037 0.250 0.000 0.843 282 A CB -0.550 18.545 19.000 0.159 0.000 0.873 282 A HN 0.285 nan 8.150 nan 0.000 0.492 283 H N 0.764 120.001 119.070 0.278 0.000 2.764 283 H HA 0.116 4.672 4.556 -0.001 0.000 0.341 283 H C -1.756 173.663 175.328 0.151 0.000 1.072 283 H CA -1.280 54.881 56.048 0.188 0.000 1.444 283 H CB 1.247 31.109 29.762 0.167 0.000 1.458 283 H HN 0.013 nan 8.280 nan 0.000 0.572 284 P HA -0.194 nan 4.420 nan 0.000 0.218 284 P C 1.418 178.789 177.300 0.118 0.000 1.146 284 P CA 0.860 63.951 63.100 -0.015 0.000 0.813 284 P CB -0.210 31.415 31.700 -0.125 0.000 0.778 285 F N -0.322 119.689 119.950 0.102 0.000 2.154 285 F HA -0.175 4.351 4.527 -0.001 0.000 0.301 285 F C 1.469 177.077 175.800 -0.321 0.000 1.087 285 F CA 1.462 59.353 58.000 -0.181 0.000 1.274 285 F CB -0.684 38.041 39.000 -0.458 0.000 1.009 285 F HN -0.179 nan 8.300 nan 0.000 0.485 286 F N -0.005 119.955 119.950 0.017 0.000 2.732 286 F HA 0.139 4.665 4.527 -0.001 0.000 0.303 286 F C 2.038 177.665 175.800 -0.288 0.000 1.110 286 F CA 0.020 57.864 58.000 -0.260 0.000 1.355 286 F CB -1.022 37.870 39.000 -0.180 0.000 1.081 286 F HN 0.027 nan 8.300 nan 0.000 0.565 287 Q N 0.342 120.121 119.800 -0.036 0.000 2.167 287 Q HA -0.147 4.192 4.340 -0.001 0.000 0.202 287 Q C 0.839 176.778 176.000 -0.102 0.000 0.970 287 Q CA 1.448 57.221 55.803 -0.049 0.000 0.855 287 Q CB -0.085 28.638 28.738 -0.025 0.000 0.911 287 Q HN 0.430 nan 8.270 nan 0.000 0.438 288 D N -0.506 119.806 120.400 -0.146 0.000 2.643 288 D HA 0.033 4.672 4.640 -0.001 0.000 0.244 288 D C -0.057 176.131 176.300 -0.187 0.000 1.257 288 D CA -0.289 53.625 54.000 -0.144 0.000 0.831 288 D CB -0.119 40.610 40.800 -0.118 0.000 1.043 288 D HN -0.101 nan 8.370 nan 0.000 0.488 289 V N 1.695 121.461 119.914 -0.247 0.000 2.655 289 V HA 0.300 4.419 4.120 -0.001 0.000 0.300 289 V C 0.490 176.470 176.094 -0.190 0.000 1.044 289 V CA 0.726 62.862 62.300 -0.273 0.000 1.095 289 V CB 0.678 32.199 31.823 -0.503 0.000 0.952 289 V HN 0.578 nan 8.190 nan 0.000 0.485 290 T N 3.947 118.421 114.554 -0.132 0.000 2.762 290 T HA 0.541 4.890 4.350 -0.001 0.000 0.272 290 T C -0.273 174.395 174.700 -0.053 0.000 0.982 290 T CA -0.806 61.244 62.100 -0.083 0.000 1.013 290 T CB 1.670 70.495 68.868 -0.072 0.000 1.309 290 T HN 0.508 nan 8.240 nan 0.000 0.572 291 K N 2.449 122.826 120.400 -0.037 0.000 2.842 291 K HA 0.362 4.681 4.320 -0.001 0.000 0.176 291 K C -2.655 173.924 176.600 -0.034 0.000 1.080 291 K CA -1.479 54.795 56.287 -0.021 0.000 0.954 291 K CB 0.677 33.177 32.500 0.000 0.000 1.203 291 K HN 0.530 nan 8.250 nan 0.000 0.611 292 P HA 0.174 nan 4.420 nan 0.000 0.274 292 P C -0.313 176.950 177.300 -0.062 0.000 1.246 292 P CA -0.609 62.458 63.100 -0.056 0.000 0.795 292 P CB 0.740 32.399 31.700 -0.069 0.000 1.006 293 V N -2.302 117.590 119.914 -0.036 0.000 2.581 293 V HA 0.670 4.790 4.120 -0.001 0.000 0.303 293 V C -2.373 173.716 176.094 -0.008 0.000 1.041 293 V CA -2.293 59.990 62.300 -0.028 0.000 0.907 293 V CB 1.023 32.838 31.823 -0.013 0.000 0.994 293 V HN 0.474 nan 8.190 nan 0.000 0.442 294 P HA 0.210 nan 4.420 nan 0.000 0.277 294 P C -0.753 176.627 177.300 0.133 0.000 1.240 294 P CA -0.136 62.988 63.100 0.040 0.000 0.798 294 P CB 0.507 32.031 31.700 -0.294 0.000 0.979 295 H N 3.607 122.794 119.070 0.195 0.000 2.911 295 H HA 0.184 4.740 4.556 -0.001 0.000 0.273 295 H C -0.809 174.665 175.328 0.244 0.000 1.157 295 H CA -0.494 55.651 56.048 0.161 0.000 1.402 295 H CB 0.255 30.097 29.762 0.134 0.000 1.463 295 H HN 0.163 nan 8.280 nan 0.000 0.475 296 L N 4.195 125.319 121.223 -0.166 0.000 2.307 296 L HA 0.587 4.927 4.340 -0.001 0.000 0.282 296 L C 0.920 177.670 176.870 -0.199 0.000 1.051 296 L CA -0.040 54.746 54.840 -0.090 0.000 0.804 296 L CB 0.641 42.578 42.059 -0.202 0.000 1.197 296 L HN 0.900 nan 8.230 nan 0.000 0.431 297 R N 0.000 120.487 120.500 -0.022 0.000 2.786 297 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 297 R CA 0.000 nan 56.100 nan 0.000 0.921 297 R CB 0.000 nan 30.300 nan 0.000 0.687 297 R HN 0.000 nan 8.270 nan 0.000 0.535