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 2wfy_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 AFGVPVRTYT HEVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.345 176.300 0.075 0.000 1.140 1 M CA 0.000 55.346 55.300 0.078 0.000 0.988 1 M CB 0.000 32.540 32.600 -0.099 0.000 1.302 2 E N 1.115 121.326 120.200 0.019 0.000 2.265 2 E HA -0.002 4.348 4.350 -0.001 0.000 0.196 2 E C 1.180 177.734 176.600 -0.077 0.000 0.996 2 E CA 1.117 57.502 56.400 -0.024 0.000 0.832 2 E CB -0.272 29.411 29.700 -0.028 0.000 0.756 2 E HN 0.443 nan 8.360 nan 0.000 0.491 3 N N -0.098 118.514 118.700 -0.147 0.000 2.398 3 N HA 0.039 4.779 4.740 -0.001 0.000 0.188 3 N C -0.619 174.554 175.510 -0.561 0.000 1.122 3 N CA 0.306 53.145 53.050 -0.352 0.000 0.866 3 N CB 0.225 38.444 38.487 -0.447 0.000 0.970 3 N HN 0.109 nan 8.380 nan 0.000 0.462 4 F N 0.688 120.569 119.950 -0.114 0.000 2.422 4 F HA 0.363 4.890 4.527 -0.000 0.000 0.333 4 F C 0.622 176.348 175.800 -0.123 0.000 1.095 4 F CA -0.998 56.927 58.000 -0.125 0.000 1.038 4 F CB 1.404 40.303 39.000 -0.168 0.000 1.156 4 F HN -0.238 nan 8.300 nan 0.000 0.483 5 Q N 2.920 122.757 119.800 0.063 0.000 2.330 5 Q HA 0.381 4.720 4.340 -0.001 0.000 0.269 5 Q C -1.289 174.717 176.000 0.011 0.000 1.022 5 Q CA -0.789 55.017 55.803 0.006 0.000 0.796 5 Q CB 1.324 30.050 28.738 -0.020 0.000 1.271 5 Q HN 0.496 nan 8.270 nan 0.000 0.450 6 K N 2.185 122.568 120.400 -0.029 0.000 2.350 6 K HA 0.189 4.508 4.320 -0.001 0.000 0.279 6 K C 0.004 176.629 176.600 0.043 0.000 1.027 6 K CA -0.143 56.135 56.287 -0.015 0.000 0.969 6 K CB 1.121 33.535 32.500 -0.145 0.000 0.954 6 K HN 0.503 nan 8.250 nan 0.000 0.474 7 V N 1.510 121.473 119.914 0.081 0.000 2.911 7 V HA 0.022 4.142 4.120 -0.001 0.000 0.237 7 V C -0.049 176.100 176.094 0.091 0.000 1.156 7 V CA 0.659 62.990 62.300 0.052 0.000 1.180 7 V CB -0.081 31.738 31.823 -0.007 0.000 0.932 7 V HN 0.975 nan 8.190 nan 0.000 0.483 8 E N -0.287 119.997 120.200 0.139 0.000 2.388 8 E HA 0.288 4.638 4.350 -0.001 0.000 0.282 8 E C -1.065 175.579 176.600 0.073 0.000 1.026 8 E CA -0.855 55.615 56.400 0.117 0.000 0.820 8 E CB 1.521 31.259 29.700 0.063 0.000 1.226 8 E HN 0.092 nan 8.360 nan 0.000 0.432 9 K N 2.599 122.953 120.400 -0.076 0.000 2.451 9 K HA 0.138 4.458 4.320 -0.001 0.000 0.280 9 K C 0.593 177.132 176.600 -0.102 0.000 1.020 9 K CA 0.019 56.135 56.287 -0.285 0.000 1.008 9 K CB 0.330 32.623 32.500 -0.345 0.000 0.917 9 K HN 0.634 nan 8.250 nan 0.000 0.478 10 I N 1.098 121.621 120.570 -0.080 0.000 3.569 10 I HA 0.427 4.597 4.170 -0.001 0.000 0.334 10 I C 0.170 176.271 176.117 -0.026 0.000 1.570 10 I CA -0.371 60.930 61.300 0.002 0.000 1.082 10 I CB 0.254 38.317 38.000 0.104 0.000 1.323 10 I HN 0.796 nan 8.210 nan 0.000 0.489 11 G N 1.186 109.947 108.800 -0.065 0.000 2.423 11 G HA2 -0.047 3.913 3.960 -0.001 0.000 0.684 11 G HA3 -0.047 3.913 3.960 -0.001 0.000 0.684 11 G C -1.316 173.551 174.900 -0.055 0.000 1.309 11 G CA -0.844 44.225 45.100 -0.052 0.000 0.950 11 G HN 0.377 nan 8.290 nan 0.000 0.587 12 E N -0.619 119.558 120.200 -0.040 0.000 2.249 12 E HA 0.731 5.081 4.350 -0.001 0.000 0.263 12 E C 0.541 177.131 176.600 -0.016 0.000 0.950 12 E CA -0.345 56.041 56.400 -0.023 0.000 0.827 12 E CB 2.160 31.846 29.700 -0.023 0.000 1.220 12 E HN 1.147 nan 8.360 nan 0.000 0.411 13 G N -0.403 108.400 108.800 0.005 0.000 2.896 13 G HA2 0.125 4.085 3.960 -0.001 0.000 0.247 13 G HA3 0.125 4.085 3.960 -0.001 0.000 0.247 13 G C 0.656 175.515 174.900 -0.069 0.000 1.187 13 G CA 0.285 45.369 45.100 -0.027 0.000 0.837 13 G HN 0.478 nan 8.290 nan 0.000 0.559 14 T N -1.557 112.866 114.554 -0.217 0.000 2.708 14 T HA -0.104 4.245 4.350 -0.001 0.000 0.266 14 T C 1.676 176.219 174.700 -0.262 0.000 1.037 14 T CA 2.216 64.102 62.100 -0.357 0.000 1.146 14 T CB -0.617 67.871 68.868 -0.633 0.000 0.865 14 T HN 0.636 nan 8.240 nan 0.000 0.435 15 Y N 0.866 121.172 120.300 0.011 0.000 2.571 15 Y HA 0.630 5.179 4.550 -0.001 0.000 0.275 15 Y C 1.352 177.263 175.900 0.019 0.000 1.179 15 Y CA -0.927 57.185 58.100 0.021 0.000 1.242 15 Y CB -0.270 38.213 38.460 0.038 0.000 1.126 15 Y HN 0.590 nan 8.280 nan 0.000 0.524 16 G N 0.856 109.778 108.800 0.204 0.000 2.451 16 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.208 16 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.208 16 G C -0.513 174.452 174.900 0.109 0.000 1.248 16 G CA -0.755 44.415 45.100 0.117 0.000 0.989 16 G HN 0.684 nan 8.290 nan 0.000 0.559 17 V N -1.251 118.702 119.914 0.066 0.000 2.584 17 V HA 0.458 4.578 4.120 -0.001 0.000 0.303 17 V C 0.920 177.021 176.094 0.012 0.000 1.035 17 V CA -0.183 62.106 62.300 -0.018 0.000 1.172 17 V CB 0.760 32.543 31.823 -0.066 0.000 0.896 17 V HN 1.325 nan 8.190 nan 0.000 0.486 18 V N 6.281 126.164 119.914 -0.051 0.000 2.370 18 V HA 0.427 4.547 4.120 -0.001 0.000 0.279 18 V C -0.328 175.716 176.094 -0.083 0.000 1.029 18 V CA -0.389 61.922 62.300 0.018 0.000 0.870 18 V CB 0.803 32.649 31.823 0.038 0.000 0.984 18 V HN 0.813 nan 8.190 nan 0.000 0.451 19 Y N 2.966 123.313 120.300 0.077 0.000 2.352 19 Y HA 0.457 5.007 4.550 -0.001 0.000 0.326 19 Y C 0.468 176.414 175.900 0.077 0.000 1.166 19 Y CA -0.602 57.538 58.100 0.067 0.000 1.182 19 Y CB 1.176 39.663 38.460 0.044 0.000 1.216 19 Y HN 0.493 nan 8.280 nan 0.000 0.474 20 K N 1.889 122.422 120.400 0.220 0.000 2.205 20 K HA 0.777 5.097 4.320 -0.001 0.000 0.279 20 K C -1.093 175.547 176.600 0.066 0.000 1.027 20 K CA -0.291 56.050 56.287 0.090 0.000 0.932 20 K CB 0.536 33.008 32.500 -0.047 0.000 1.032 20 K HN 0.814 nan 8.250 nan 0.000 0.466 21 A N 3.667 126.497 122.820 0.015 0.000 2.566 21 A HA 0.634 4.953 4.320 -0.001 0.000 0.292 21 A C -1.525 176.091 177.584 0.052 0.000 1.112 21 A CA -1.078 50.987 52.037 0.048 0.000 0.707 21 A CB 1.287 20.326 19.000 0.067 0.000 1.302 21 A HN 0.914 nan 8.150 nan 0.000 0.409 22 R N 1.504 122.050 120.500 0.077 0.000 2.561 22 R HA 0.443 4.783 4.340 -0.001 0.000 0.297 22 R C -1.139 175.172 176.300 0.019 0.000 0.969 22 R CA -0.724 55.401 56.100 0.042 0.000 0.879 22 R CB 1.307 31.589 30.300 -0.030 0.000 1.178 22 R HN 0.602 nan 8.270 nan 0.000 0.445 23 N N 3.088 121.762 118.700 -0.042 0.000 2.438 23 N HA -0.016 4.724 4.740 -0.001 0.000 0.267 23 N C 0.009 175.377 175.510 -0.237 0.000 1.222 23 N CA 0.246 53.097 53.050 -0.332 0.000 0.930 23 N CB 1.049 39.363 38.487 -0.288 0.000 1.083 23 N HN 0.681 nan 8.380 nan 0.000 0.476 24 K N 3.137 123.375 120.400 -0.271 0.000 2.365 24 K HA -0.008 4.312 4.320 -0.001 0.000 0.199 24 K C 1.179 177.693 176.600 -0.145 0.000 1.045 24 K CA 0.806 56.992 56.287 -0.168 0.000 0.962 24 K CB 0.391 32.800 32.500 -0.152 0.000 0.759 24 K HN 0.552 nan 8.250 nan 0.000 0.469 25 L N -0.539 120.579 121.223 -0.175 0.000 2.500 25 L HA -0.009 4.330 4.340 -0.001 0.000 0.219 25 L C 2.250 179.060 176.870 -0.101 0.000 1.057 25 L CA 0.733 55.496 54.840 -0.128 0.000 0.854 25 L CB 0.150 42.128 42.059 -0.135 0.000 1.078 25 L HN 0.161 nan 8.230 nan 0.000 0.480 26 T N -4.524 109.964 114.554 -0.109 0.000 3.037 26 T HA 0.247 4.596 4.350 -0.001 0.000 0.251 26 T C 1.534 176.201 174.700 -0.056 0.000 1.079 26 T CA 0.635 62.692 62.100 -0.071 0.000 1.067 26 T CB 0.805 69.637 68.868 -0.060 0.000 0.948 26 T HN 0.359 nan 8.240 nan 0.000 0.496 27 G N 1.247 110.007 108.800 -0.066 0.000 2.199 27 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.254 27 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.254 27 G C -0.098 174.783 174.900 -0.033 0.000 0.982 27 G CA 0.233 45.304 45.100 -0.048 0.000 0.632 27 G HN 0.795 nan 8.290 nan 0.000 0.529 28 E N 0.234 120.422 120.200 -0.020 0.000 2.437 28 E HA 0.361 4.710 4.350 -0.001 0.000 0.263 28 E C 0.214 176.829 176.600 0.025 0.000 1.030 28 E CA 0.057 56.466 56.400 0.015 0.000 0.934 28 E CB 0.602 30.325 29.700 0.040 0.000 0.943 28 E HN 0.199 nan 8.360 nan 0.000 0.444 29 V N 4.190 124.119 119.914 0.025 0.000 2.547 29 V HA 0.525 4.645 4.120 -0.001 0.000 0.299 29 V C -0.195 175.941 176.094 0.069 0.000 1.040 29 V CA -0.588 61.691 62.300 -0.035 0.000 0.913 29 V CB 1.792 33.500 31.823 -0.192 0.000 0.992 29 V HN 0.470 nan 8.190 nan 0.000 0.449 30 V N 2.064 122.013 119.914 0.059 0.000 3.147 30 V HA 0.770 4.890 4.120 -0.001 0.000 0.299 30 V C -0.512 175.707 176.094 0.209 0.000 1.302 30 V CA -0.521 61.887 62.300 0.180 0.000 1.015 30 V CB 2.449 34.365 31.823 0.155 0.000 1.086 30 V HN 1.046 nan 8.190 nan 0.000 0.437 31 A N 4.690 127.687 122.820 0.294 0.000 2.271 31 A HA 0.840 5.160 4.320 -0.001 0.000 0.317 31 A C -0.893 176.823 177.584 0.220 0.000 1.245 31 A CA -0.395 51.814 52.037 0.285 0.000 0.857 31 A CB 0.459 19.630 19.000 0.285 0.000 1.175 31 A HN 0.744 nan 8.150 nan 0.000 0.512 32 L N 2.820 124.139 121.223 0.160 0.000 2.292 32 L HA 0.398 4.737 4.340 -0.001 0.000 0.284 32 L C 0.106 177.095 176.870 0.199 0.000 1.065 32 L CA -0.299 54.613 54.840 0.119 0.000 0.806 32 L CB 1.389 43.466 42.059 0.030 0.000 1.175 32 L HN 0.653 nan 8.230 nan 0.000 0.431 33 K N 3.529 124.023 120.400 0.157 0.000 2.244 33 K HA 0.387 4.707 4.320 -0.001 0.000 0.260 33 K C -0.843 175.763 176.600 0.010 0.000 0.951 33 K CA -0.837 55.475 56.287 0.041 0.000 0.826 33 K CB 2.613 34.980 32.500 -0.223 0.000 1.108 33 K HN 0.346 nan 8.250 nan 0.000 0.433 34 K N 4.653 125.081 120.400 0.047 0.000 2.339 34 K HA 0.295 4.615 4.320 -0.001 0.000 0.264 34 K C -0.468 176.078 176.600 -0.090 0.000 0.986 34 K CA -0.562 55.682 56.287 -0.073 0.000 0.866 34 K CB 0.654 33.163 32.500 0.015 0.000 1.103 34 K HN 0.493 nan 8.250 nan 0.000 0.441 35 I N 4.890 125.359 120.570 -0.168 0.000 2.331 35 I HA 0.298 4.468 4.170 -0.001 0.000 0.292 35 I C 0.182 176.226 176.117 -0.121 0.000 0.998 35 I CA -0.942 60.313 61.300 -0.074 0.000 1.267 35 I CB 1.120 39.098 38.000 -0.036 0.000 1.386 35 I HN 0.663 nan 8.210 nan 0.000 0.476 36 R N 5.266 125.734 120.500 -0.053 0.000 2.220 36 R HA 0.334 4.673 4.340 -0.001 0.000 0.340 36 R C -0.729 175.557 176.300 -0.024 0.000 1.076 36 R CA -0.863 55.209 56.100 -0.047 0.000 0.920 36 R CB 0.480 30.774 30.300 -0.011 0.000 1.062 36 R HN 0.368 nan 8.270 nan 0.000 0.469 37 L N 3.833 125.037 121.223 -0.032 0.000 2.436 37 L HA -0.021 4.318 4.340 -0.001 0.000 0.244 37 L C 0.130 177.002 176.870 0.002 0.000 1.396 37 L CA 0.253 55.089 54.840 -0.006 0.000 1.217 37 L CB -1.041 41.018 42.059 0.000 0.000 1.420 37 L HN 0.590 nan 8.230 nan 0.000 0.434 38 D N -0.262 120.142 120.400 0.006 0.000 2.455 38 D HA -0.103 4.536 4.640 -0.001 0.000 0.265 38 D C 1.440 177.747 176.300 0.011 0.000 1.284 38 D CA 0.614 54.619 54.000 0.009 0.000 0.944 38 D CB 0.845 41.652 40.800 0.012 0.000 1.121 38 D HN 0.522 nan 8.370 nan 0.000 0.525 39 T N 0.512 115.071 114.554 0.009 0.000 3.160 39 T HA -0.068 4.282 4.350 -0.001 0.000 0.257 39 T C 1.296 176.002 174.700 0.010 0.000 1.147 39 T CA 0.636 62.742 62.100 0.009 0.000 1.064 39 T CB -0.044 68.829 68.868 0.007 0.000 0.949 39 T HN 0.550 nan 8.240 nan 0.000 0.526 40 E N -0.058 120.148 120.200 0.010 0.000 2.431 40 E HA 0.115 4.464 4.350 -0.001 0.000 0.200 40 E C 1.357 177.964 176.600 0.012 0.000 0.995 40 E CA 0.146 56.553 56.400 0.010 0.000 0.915 40 E CB 0.492 30.198 29.700 0.010 0.000 0.930 40 E HN 0.400 nan 8.360 nan 0.000 0.496 41 T N -0.261 114.302 114.554 0.014 0.000 2.759 41 T HA 0.117 4.467 4.350 -0.001 0.000 0.181 41 T C 0.659 175.370 174.700 0.018 0.000 0.682 41 T CA 0.029 62.139 62.100 0.016 0.000 2.176 41 T CB 0.150 69.029 68.868 0.018 0.000 2.720 41 T HN -0.080 nan 8.240 nan 0.000 0.380 42 E N 0.051 120.264 120.200 0.022 0.000 2.601 42 E HA 0.343 4.692 4.350 -0.001 0.000 0.219 42 E C 0.835 177.451 176.600 0.027 0.000 0.964 42 E CA 0.359 56.773 56.400 0.024 0.000 1.050 42 E CB 0.722 30.438 29.700 0.027 0.000 1.068 42 E HN 0.761 nan 8.360 nan 0.000 0.496 43 G N 0.960 109.776 108.800 0.027 0.000 2.512 43 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.240 43 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.240 43 G C -0.045 174.878 174.900 0.038 0.000 1.246 43 G CA -0.256 44.862 45.100 0.030 0.000 0.919 43 G HN 0.061 nan 8.290 nan 0.000 0.577 44 V N 4.192 124.133 119.914 0.046 0.000 2.529 44 V HA 0.381 4.500 4.120 -0.001 0.000 0.292 44 V C -0.666 175.463 176.094 0.059 0.000 1.028 44 V CA -0.013 62.321 62.300 0.055 0.000 1.074 44 V CB 0.743 32.604 31.823 0.064 0.000 0.958 44 V HN 0.764 nan 8.190 nan 0.000 0.481 45 P HA 0.151 nan 4.420 nan 0.000 0.274 45 P C 0.772 178.117 177.300 0.076 0.000 1.246 45 P CA -0.295 62.846 63.100 0.069 0.000 0.795 45 P CB 0.845 32.590 31.700 0.075 0.000 1.006 46 S N -0.565 115.175 115.700 0.066 0.000 2.453 46 S HA -0.129 4.341 4.470 -0.001 0.000 0.231 46 S C 1.671 176.316 174.600 0.075 0.000 1.005 46 S CA 1.444 59.685 58.200 0.067 0.000 0.949 46 S CB -1.768 61.468 63.200 0.061 0.000 0.774 46 S HN 0.659 nan 8.310 nan 0.000 0.510 47 T N 0.515 115.110 114.554 0.069 0.000 2.788 47 T HA 0.095 4.445 4.350 -0.001 0.000 0.268 47 T C 1.992 176.779 174.700 0.145 0.000 1.044 47 T CA 1.094 63.230 62.100 0.060 0.000 1.139 47 T CB -0.842 68.010 68.868 -0.026 0.000 0.867 47 T HN 0.543 nan 8.240 nan 0.000 0.454 48 A N 1.898 124.834 122.820 0.193 0.000 1.897 48 A HA 0.146 4.466 4.320 -0.001 0.000 0.215 48 A C 2.421 180.088 177.584 0.139 0.000 1.181 48 A CA 1.054 53.227 52.037 0.228 0.000 0.620 48 A CB -0.627 18.492 19.000 0.198 0.000 0.821 48 A HN 0.464 nan 8.150 nan 0.000 0.443 49 I N -0.098 120.534 120.570 0.104 0.000 2.151 49 I HA -0.272 3.897 4.170 -0.001 0.000 0.243 49 I C 2.594 178.760 176.117 0.082 0.000 1.080 49 I CA 1.817 63.164 61.300 0.079 0.000 1.339 49 I CB -1.302 36.739 38.000 0.068 0.000 1.039 49 I HN 0.357 nan 8.210 nan 0.000 0.409 50 R N 0.334 120.892 120.500 0.095 0.000 2.073 50 R HA -0.159 4.181 4.340 -0.001 0.000 0.229 50 R C 2.283 178.660 176.300 0.128 0.000 1.120 50 R CA 1.290 57.451 56.100 0.102 0.000 0.967 50 R CB -0.250 30.109 30.300 0.097 0.000 0.862 50 R HN 0.420 nan 8.270 nan 0.000 0.436 51 E N 0.969 121.270 120.200 0.167 0.000 2.072 51 E HA -0.157 4.193 4.350 -0.001 0.000 0.191 51 E C 1.822 178.499 176.600 0.128 0.000 0.985 51 E CA 1.089 57.619 56.400 0.217 0.000 0.801 51 E CB 0.008 29.914 29.700 0.344 0.000 0.750 51 E HN 0.239 nan 8.360 nan 0.000 0.452 52 I N 0.988 121.616 120.570 0.097 0.000 2.142 52 I HA -0.279 3.890 4.170 -0.001 0.000 0.240 52 I C 2.656 178.775 176.117 0.003 0.000 1.078 52 I CA 1.482 62.792 61.300 0.017 0.000 1.343 52 I CB -0.374 37.621 38.000 -0.008 0.000 1.046 52 I HN 0.233 nan 8.210 nan 0.000 0.405 53 S N 1.059 116.776 115.700 0.028 0.000 2.387 53 S HA -0.062 4.407 4.470 -0.001 0.000 0.226 53 S C 1.970 176.581 174.600 0.019 0.000 1.026 53 S CA 0.747 58.959 58.200 0.022 0.000 0.972 53 S CB -0.773 62.447 63.200 0.033 0.000 0.814 53 S HN 0.377 nan 8.310 nan 0.000 0.477 54 L N 0.006 121.248 121.223 0.032 0.000 2.072 54 L HA 0.063 4.402 4.340 -0.001 0.000 0.205 54 L C 2.535 179.368 176.870 -0.062 0.000 1.079 54 L CA 0.609 55.464 54.840 0.025 0.000 0.752 54 L CB -0.566 41.551 42.059 0.097 0.000 0.906 54 L HN 0.275 nan 8.230 nan 0.000 0.436 55 L N 0.101 121.246 121.223 -0.129 0.000 2.201 55 L HA -0.153 4.187 4.340 -0.001 0.000 0.212 55 L C 2.396 179.196 176.870 -0.117 0.000 1.105 55 L CA 1.662 56.371 54.840 -0.219 0.000 0.775 55 L CB -0.628 41.321 42.059 -0.183 0.000 0.913 55 L HN 0.132 nan 8.230 nan 0.000 0.440 56 K N -0.741 119.618 120.400 -0.068 0.000 2.211 56 K HA -0.129 4.191 4.320 -0.001 0.000 0.203 56 K C 1.766 178.364 176.600 -0.004 0.000 1.050 56 K CA 1.224 57.486 56.287 -0.041 0.000 0.945 56 K CB 0.037 32.519 32.500 -0.031 0.000 0.732 56 K HN 0.460 nan 8.250 nan 0.000 0.451 57 E N 0.449 120.659 120.200 0.017 0.000 2.230 57 E HA -0.008 4.342 4.350 -0.001 0.000 0.192 57 E C 0.022 176.691 176.600 0.116 0.000 0.987 57 E CA 0.235 56.681 56.400 0.075 0.000 0.841 57 E CB 0.182 29.940 29.700 0.097 0.000 0.783 57 E HN 0.177 nan 8.360 nan 0.000 0.481 58 L N 2.701 123.957 121.223 0.056 0.000 2.334 58 L HA 0.182 4.521 4.340 -0.001 0.000 0.286 58 L C 0.011 176.899 176.870 0.029 0.000 1.108 58 L CA -0.141 54.763 54.840 0.106 0.000 0.875 58 L CB -0.068 41.980 42.059 -0.018 0.000 1.246 58 L HN 0.043 nan 8.230 nan 0.000 0.439 59 N N 3.050 121.785 118.700 0.059 0.000 2.479 59 N HA 0.320 5.059 4.740 -0.001 0.000 0.261 59 N C -1.403 173.891 175.510 -0.360 0.000 0.979 59 N CA -0.560 52.428 53.050 -0.104 0.000 0.930 59 N CB 1.015 39.487 38.487 -0.025 0.000 1.172 59 N HN 0.590 nan 8.380 nan 0.000 0.499 60 H N 2.486 121.261 119.070 -0.492 0.000 3.085 60 H HA 0.285 4.841 4.556 -0.001 0.000 0.356 60 H C -2.154 172.973 175.328 -0.334 0.000 1.178 60 H CA -1.020 54.653 56.048 -0.625 0.000 1.214 60 H CB 2.014 31.199 29.762 -0.962 0.000 1.881 60 H HN 0.314 nan 8.280 nan 0.000 0.538 61 P HA -0.019 nan 4.420 nan 0.000 0.225 61 P C -0.254 177.028 177.300 -0.031 0.000 1.148 61 P CA 1.144 64.118 63.100 -0.210 0.000 0.779 61 P CB 0.215 31.754 31.700 -0.268 0.000 0.780 62 N N -1.002 117.822 118.700 0.207 0.000 2.273 62 N HA 0.232 4.971 4.740 -0.001 0.000 0.231 62 N C -0.203 175.321 175.510 0.024 0.000 1.134 62 N CA -0.103 53.005 53.050 0.097 0.000 0.856 62 N CB 0.256 38.782 38.487 0.064 0.000 1.068 62 N HN 0.122 nan 8.380 nan 0.000 0.510 63 I N 1.002 121.586 120.570 0.024 0.000 2.498 63 I HA 0.252 4.422 4.170 -0.001 0.000 0.290 63 I C 0.049 176.179 176.117 0.022 0.000 1.032 63 I CA -1.488 59.832 61.300 0.033 0.000 1.073 63 I CB 2.022 40.004 38.000 -0.029 0.000 1.251 63 I HN -0.181 nan 8.210 nan 0.000 0.426 64 V N 2.770 122.730 119.914 0.075 0.000 2.617 64 V HA 0.110 4.230 4.120 -0.001 0.000 0.304 64 V C 0.308 176.455 176.094 0.089 0.000 1.040 64 V CA -0.446 61.909 62.300 0.092 0.000 1.149 64 V CB -0.356 31.559 31.823 0.153 0.000 0.914 64 V HN 0.673 nan 8.190 nan 0.000 0.487 65 K N 3.558 124.003 120.400 0.074 0.000 2.322 65 K HA 0.413 4.732 4.320 -0.001 0.000 0.283 65 K C -0.455 176.172 176.600 0.045 0.000 1.042 65 K CA -0.517 55.789 56.287 0.031 0.000 0.958 65 K CB 1.039 33.545 32.500 0.010 0.000 0.984 65 K HN 0.711 nan 8.250 nan 0.000 0.473 66 L N 5.688 126.867 121.223 -0.074 0.000 2.261 66 L HA 0.162 4.501 4.340 -0.001 0.000 0.289 66 L C 0.121 176.866 176.870 -0.208 0.000 1.059 66 L CA 0.424 55.093 54.840 -0.286 0.000 0.816 66 L CB 0.473 42.331 42.059 -0.335 0.000 1.191 66 L HN 0.759 nan 8.230 nan 0.000 0.431 67 L N 2.962 124.064 121.223 -0.202 0.000 2.249 67 L HA 0.298 4.638 4.340 -0.001 0.000 0.207 67 L C 0.080 176.887 176.870 -0.106 0.000 1.090 67 L CA 0.447 55.227 54.840 -0.100 0.000 0.802 67 L CB -0.004 42.036 42.059 -0.031 0.000 0.947 67 L HN 0.682 nan 8.230 nan 0.000 0.453 68 D N -2.362 117.935 120.400 -0.171 0.000 2.742 68 D HA 0.325 4.964 4.640 -0.001 0.000 0.262 68 D C -1.564 174.621 176.300 -0.192 0.000 1.240 68 D CA -0.210 53.712 54.000 -0.130 0.000 0.752 68 D CB 2.301 43.067 40.800 -0.056 0.000 1.290 68 D HN -0.364 nan 8.370 nan 0.000 0.420 69 V N 2.512 122.335 119.914 -0.151 0.000 2.525 69 V HA 0.520 4.639 4.120 -0.001 0.000 0.299 69 V C -0.231 175.776 176.094 -0.146 0.000 1.034 69 V CA -0.579 61.610 62.300 -0.185 0.000 0.863 69 V CB 1.534 33.231 31.823 -0.210 0.000 0.999 69 V HN 0.431 nan 8.190 nan 0.000 0.423 70 I N 4.565 125.069 120.570 -0.109 0.000 2.378 70 I HA 0.473 4.643 4.170 -0.001 0.000 0.291 70 I C -0.624 175.496 176.117 0.005 0.000 0.992 70 I CA -0.637 60.660 61.300 -0.004 0.000 1.154 70 I CB 1.458 39.496 38.000 0.064 0.000 1.315 70 I HN 0.531 nan 8.210 nan 0.000 0.448 71 H N 4.570 123.672 119.070 0.053 0.000 2.476 71 H HA 0.512 5.068 4.556 -0.001 0.000 0.328 71 H C -0.202 175.153 175.328 0.045 0.000 1.073 71 H CA -0.156 55.912 56.048 0.033 0.000 1.229 71 H CB 1.877 31.650 29.762 0.017 0.000 1.432 71 H HN 0.696 nan 8.280 nan 0.000 0.477 72 T N -0.394 114.280 114.554 0.201 0.000 2.831 72 T HA 0.215 4.565 4.350 -0.001 0.000 0.287 72 T C 1.201 175.946 174.700 0.075 0.000 1.070 72 T CA -0.919 61.252 62.100 0.118 0.000 1.010 72 T CB 1.918 70.853 68.868 0.111 0.000 1.264 72 T HN 0.391 nan 8.240 nan 0.000 0.532 73 E N 0.846 121.070 120.200 0.040 0.000 2.086 73 E HA -0.223 4.126 4.350 -0.001 0.000 0.205 73 E C 1.017 177.629 176.600 0.020 0.000 1.027 73 E CA 1.771 58.183 56.400 0.019 0.000 0.830 73 E CB -0.118 29.592 29.700 0.017 0.000 0.751 73 E HN 0.566 nan 8.360 nan 0.000 0.456 74 N N -0.425 118.287 118.700 0.021 0.000 2.159 74 N HA 0.108 4.847 4.740 -0.001 0.000 0.217 74 N C -0.432 175.063 175.510 -0.025 0.000 1.223 74 N CA 0.123 53.176 53.050 0.004 0.000 0.896 74 N CB 1.407 39.898 38.487 0.006 0.000 1.064 74 N HN -0.030 nan 8.380 nan 0.000 0.518 75 K N 0.691 121.069 120.400 -0.036 0.000 2.464 75 K HA 0.454 4.773 4.320 -0.001 0.000 0.253 75 K C -1.372 175.144 176.600 -0.141 0.000 0.933 75 K CA -0.445 55.747 56.287 -0.159 0.000 0.801 75 K CB 2.922 35.262 32.500 -0.267 0.000 1.271 75 K HN -0.135 nan 8.250 nan 0.000 0.430 76 L N 3.920 124.999 121.223 -0.239 0.000 2.325 76 L HA 0.474 4.813 4.340 -0.001 0.000 0.281 76 L C -1.529 175.131 176.870 -0.350 0.000 1.004 76 L CA -0.747 53.968 54.840 -0.209 0.000 0.823 76 L CB 0.701 42.675 42.059 -0.142 0.000 1.236 76 L HN 0.678 nan 8.230 nan 0.000 0.415 77 Y N 4.741 124.959 120.300 -0.136 0.000 2.330 77 Y HA 0.438 4.988 4.550 -0.000 0.000 0.336 77 Y C 0.071 175.837 175.900 -0.223 0.000 1.036 77 Y CA -0.634 57.367 58.100 -0.165 0.000 1.125 77 Y CB 1.736 40.092 38.460 -0.172 0.000 1.194 77 Y HN 0.354 nan 8.280 nan 0.000 0.469 78 L N 4.354 125.536 121.223 -0.069 0.000 2.322 78 L HA 0.629 4.969 4.340 -0.001 0.000 0.279 78 L C -0.838 175.914 176.870 -0.197 0.000 1.036 78 L CA -1.169 53.544 54.840 -0.212 0.000 0.807 78 L CB 1.393 43.299 42.059 -0.254 0.000 1.226 78 L HN 0.305 nan 8.230 nan 0.000 0.433 79 V N 3.173 122.870 119.914 -0.362 0.000 2.376 79 V HA 0.435 4.554 4.120 -0.001 0.000 0.287 79 V C -0.535 175.386 176.094 -0.289 0.000 1.015 79 V CA -0.339 61.808 62.300 -0.254 0.000 0.834 79 V CB 1.263 32.927 31.823 -0.264 0.000 1.001 79 V HN 0.413 nan 8.190 nan 0.000 0.428 80 F N 2.039 121.972 119.950 -0.029 0.000 2.556 80 F HA 0.515 5.042 4.527 -0.001 0.000 0.327 80 F C 0.810 176.640 175.800 0.050 0.000 1.059 80 F CA -0.997 57.007 58.000 0.007 0.000 0.953 80 F CB 1.390 40.403 39.000 0.021 0.000 1.227 80 F HN 0.638 nan 8.300 nan 0.000 0.478 81 E N 1.150 121.498 120.200 0.247 0.000 2.436 81 E HA 0.019 4.368 4.350 -0.001 0.000 0.262 81 E C -1.201 175.538 176.600 0.231 0.000 1.063 81 E CA -0.299 56.220 56.400 0.198 0.000 0.944 81 E CB 0.677 30.451 29.700 0.124 0.000 0.950 81 E HN 0.526 nan 8.360 nan 0.000 0.444 82 F N 3.273 123.274 119.950 0.086 0.000 2.411 82 F HA 0.387 4.913 4.527 -0.001 0.000 0.355 82 F C -1.320 174.518 175.800 0.063 0.000 1.117 82 F CA -0.797 57.248 58.000 0.075 0.000 1.139 82 F CB 0.532 39.577 39.000 0.075 0.000 1.120 82 F HN 0.358 nan 8.300 nan 0.000 0.493 83 L N 7.016 127.776 121.223 -0.773 0.000 2.381 83 L HA 0.236 4.575 4.340 -0.001 0.000 0.274 83 L C 0.950 177.301 176.870 -0.866 0.000 0.988 83 L CA -0.619 53.823 54.840 -0.664 0.000 0.824 83 L CB 1.634 43.505 42.059 -0.312 0.000 1.263 83 L HN 0.666 nan 8.230 nan 0.000 0.410 84 H N 2.055 120.683 119.070 -0.736 0.000 2.529 84 H HA 0.077 4.632 4.556 -0.001 0.000 0.277 84 H C -0.241 174.958 175.328 -0.216 0.000 0.999 84 H CA 0.573 56.336 56.048 -0.475 0.000 1.256 84 H CB 0.625 30.338 29.762 -0.082 0.000 1.402 84 H HN 0.723 nan 8.280 nan 0.000 0.566 85 Q N 0.674 120.041 119.800 -0.722 0.000 2.685 85 Q HA 0.330 4.669 4.340 -0.001 0.000 0.301 85 Q C -1.864 173.940 176.000 -0.327 0.000 0.924 85 Q CA -0.908 54.607 55.803 -0.480 0.000 0.755 85 Q CB 1.636 30.080 28.738 -0.490 0.000 1.470 85 Q HN 0.226 nan 8.270 nan 0.000 0.434 86 D N -0.217 120.059 120.400 -0.206 0.000 2.384 86 D HA 0.261 4.900 4.640 -0.001 0.000 0.250 86 D C 0.672 176.920 176.300 -0.086 0.000 1.029 86 D CA -0.914 52.992 54.000 -0.158 0.000 0.990 86 D CB 1.108 41.833 40.800 -0.124 0.000 1.175 86 D HN 0.522 nan 8.370 nan 0.000 0.532 87 L N -0.159 121.015 121.223 -0.082 0.000 2.079 87 L HA -0.179 4.161 4.340 -0.001 0.000 0.210 87 L C 2.282 179.200 176.870 0.081 0.000 1.081 87 L CA 1.535 56.383 54.840 0.014 0.000 0.752 87 L CB -0.276 41.764 42.059 -0.033 0.000 0.896 87 L HN 0.636 nan 8.230 nan 0.000 0.433 88 K N 0.264 120.677 120.400 0.021 0.000 2.002 88 K HA -0.229 4.091 4.320 -0.001 0.000 0.209 88 K C 2.101 178.727 176.600 0.044 0.000 1.048 88 K CA 1.512 57.819 56.287 0.033 0.000 0.930 88 K CB -0.011 32.491 32.500 0.004 0.000 0.714 88 K HN 0.201 nan 8.250 nan 0.000 0.438 89 K N -0.283 120.136 120.400 0.032 0.000 2.097 89 K HA -0.160 4.159 4.320 -0.001 0.000 0.206 89 K C 2.051 178.710 176.600 0.099 0.000 1.049 89 K CA 1.334 57.645 56.287 0.040 0.000 0.933 89 K CB -0.251 32.255 32.500 0.010 0.000 0.717 89 K HN 0.162 nan 8.250 nan 0.000 0.442 90 F N 1.529 121.461 119.950 -0.030 0.000 2.216 90 F HA -0.102 4.425 4.527 -0.001 0.000 0.300 90 F C 1.962 177.784 175.800 0.036 0.000 1.085 90 F CA 1.340 59.345 58.000 0.008 0.000 1.326 90 F CB -0.078 38.943 39.000 0.034 0.000 1.027 90 F HN -0.074 nan 8.300 nan 0.000 0.497 91 M N -0.481 119.125 119.600 0.010 0.000 2.288 91 M HA -0.128 4.352 4.480 -0.001 0.000 0.266 91 M C 1.472 177.719 176.300 -0.089 0.000 1.072 91 M CA 1.199 56.453 55.300 -0.077 0.000 1.132 91 M CB -0.332 32.284 32.600 0.027 0.000 1.386 91 M HN -0.059 nan 8.290 nan 0.000 0.432 92 D N 0.743 121.117 120.400 -0.042 0.000 2.149 92 D HA -0.024 4.615 4.640 -0.001 0.000 0.201 92 D C 1.927 178.191 176.300 -0.059 0.000 0.972 92 D CA 1.302 55.281 54.000 -0.035 0.000 0.835 92 D CB -0.165 40.632 40.800 -0.005 0.000 0.966 92 D HN 0.303 nan 8.370 nan 0.000 0.476 93 A N 0.021 122.796 122.820 -0.074 0.000 2.119 93 A HA 0.004 4.324 4.320 -0.001 0.000 0.217 93 A C 2.167 179.659 177.584 -0.153 0.000 1.153 93 A CA 0.856 52.848 52.037 -0.074 0.000 0.692 93 A CB -0.038 18.950 19.000 -0.019 0.000 0.799 93 A HN 0.072 nan 8.150 nan 0.000 0.458 94 S N -0.675 114.859 115.700 -0.276 0.000 2.535 94 S HA 0.455 4.925 4.470 -0.001 0.000 0.214 94 S C 0.999 175.500 174.600 -0.166 0.000 0.980 94 S CA 0.202 58.217 58.200 -0.309 0.000 0.907 94 S CB -0.179 62.660 63.200 -0.602 0.000 0.790 94 S HN 0.721 nan 8.310 nan 0.000 0.510 95 A N 1.195 123.946 122.820 -0.116 0.000 2.531 95 A HA 0.469 4.789 4.320 -0.001 0.000 0.236 95 A C 0.924 178.474 177.584 -0.056 0.000 1.062 95 A CA 0.308 52.301 52.037 -0.072 0.000 0.760 95 A CB -0.071 18.899 19.000 -0.049 0.000 0.995 95 A HN 0.649 nan 8.150 nan 0.000 0.501 96 L N 0.675 121.870 121.223 -0.047 0.000 2.193 96 L HA -0.267 4.072 4.340 -0.001 0.000 0.487 96 L C 1.847 178.695 176.870 -0.038 0.000 1.203 96 L CA 3.635 58.453 54.840 -0.037 0.000 3.298 96 L CB -1.644 40.398 42.059 -0.029 0.000 0.937 96 L HN 1.112 nan 8.230 nan 0.000 0.813 97 T N -0.965 113.564 114.554 -0.041 0.000 2.978 97 T HA 0.527 4.877 4.350 -0.001 0.000 0.262 97 T C 1.344 176.018 174.700 -0.043 0.000 1.063 97 T CA 1.217 63.295 62.100 -0.037 0.000 1.140 97 T CB -0.651 68.199 68.868 -0.030 0.000 0.886 97 T HN 2.167 nan 8.240 nan 0.000 0.470 98 G N 1.639 110.402 108.800 -0.060 0.000 2.757 98 G HA2 -0.127 3.832 3.960 -0.001 0.000 0.686 98 G HA3 -0.127 3.832 3.960 -0.001 0.000 0.686 98 G C -0.446 174.415 174.900 -0.064 0.000 1.452 98 G CA -0.608 44.454 45.100 -0.063 0.000 0.922 98 G HN 0.673 nan 8.290 nan 0.000 0.588 99 I N 2.635 123.170 120.570 -0.059 0.000 2.587 99 I HA 0.123 4.293 4.170 -0.001 0.000 0.284 99 I C -1.395 174.739 176.117 0.028 0.000 1.134 99 I CA -1.274 60.025 61.300 -0.002 0.000 1.410 99 I CB 0.410 38.457 38.000 0.080 0.000 1.392 99 I HN 0.240 nan 8.210 nan 0.000 0.545 100 P HA -0.072 nan 4.420 nan 0.000 0.265 100 P C 0.814 178.129 177.300 0.027 0.000 1.187 100 P CA -0.246 62.867 63.100 0.022 0.000 0.766 100 P CB 0.725 32.437 31.700 0.020 0.000 0.820 101 L N 4.941 126.183 121.223 0.031 0.000 2.046 101 L HA -0.075 4.264 4.340 -0.001 0.000 0.208 101 L C -0.785 176.109 176.870 0.040 0.000 1.077 101 L CA 2.518 57.395 54.840 0.062 0.000 0.747 101 L CB -2.361 39.734 42.059 0.060 0.000 0.896 101 L HN 0.354 nan 8.230 nan 0.000 0.432 102 P HA -0.147 nan 4.420 nan 0.000 0.222 102 P C 1.753 179.018 177.300 -0.059 0.000 1.147 102 P CA 0.852 63.927 63.100 -0.042 0.000 0.790 102 P CB 0.106 31.778 31.700 -0.047 0.000 0.780 103 L N -1.353 119.823 121.223 -0.079 0.000 2.202 103 L HA 0.077 4.416 4.340 -0.001 0.000 0.205 103 L C 2.070 178.792 176.870 -0.246 0.000 1.083 103 L CA 1.204 55.899 54.840 -0.241 0.000 0.790 103 L CB -0.861 41.047 42.059 -0.252 0.000 0.942 103 L HN -0.157 nan 8.230 nan 0.000 0.452 104 I N -0.272 120.297 120.570 -0.002 0.000 2.163 104 I HA -0.355 3.814 4.170 -0.001 0.000 0.243 104 I C 2.476 178.753 176.117 0.266 0.000 1.085 104 I CA 1.640 63.054 61.300 0.190 0.000 1.347 104 I CB -0.242 37.929 38.000 0.285 0.000 1.044 104 I HN 0.240 nan 8.210 nan 0.000 0.408 105 K N 0.367 120.898 120.400 0.218 0.000 2.097 105 K HA -0.201 4.119 4.320 -0.001 0.000 0.206 105 K C 2.322 179.084 176.600 0.269 0.000 1.049 105 K CA 1.745 58.172 56.287 0.234 0.000 0.933 105 K CB -0.142 32.316 32.500 -0.069 0.000 0.717 105 K HN 0.167 nan 8.250 nan 0.000 0.442 106 S N -0.813 114.967 115.700 0.133 0.000 2.345 106 S HA -0.137 4.333 4.470 -0.001 0.000 0.220 106 S C 1.852 176.628 174.600 0.293 0.000 1.031 106 S CA 0.837 59.134 58.200 0.161 0.000 0.996 106 S CB -0.444 62.777 63.200 0.035 0.000 0.882 106 S HN 0.376 nan 8.310 nan 0.000 0.445 107 Y N 1.453 121.832 120.300 0.131 0.000 2.128 107 Y HA -0.067 4.483 4.550 -0.001 0.000 0.284 107 Y C 2.425 178.371 175.900 0.078 0.000 1.154 107 Y CA 0.907 59.059 58.100 0.088 0.000 1.149 107 Y CB -1.403 37.113 38.460 0.093 0.000 0.976 107 Y HN 0.333 nan 8.280 nan 0.000 0.505 108 L N -0.796 120.612 121.223 0.309 0.000 2.083 108 L HA -0.214 4.125 4.340 -0.001 0.000 0.209 108 L C 2.240 179.153 176.870 0.071 0.000 1.083 108 L CA 1.482 56.427 54.840 0.174 0.000 0.752 108 L CB -1.108 41.031 42.059 0.132 0.000 0.899 108 L HN 0.115 nan 8.230 nan 0.000 0.433 109 F N 0.298 120.162 119.950 -0.142 0.000 2.102 109 F HA -0.243 4.283 4.527 -0.001 0.000 0.298 109 F C 2.475 178.114 175.800 -0.268 0.000 1.105 109 F CA 2.049 59.728 58.000 -0.536 0.000 1.239 109 F CB -0.423 38.307 39.000 -0.450 0.000 0.991 109 F HN 0.241 nan 8.300 nan 0.000 0.474 110 Q N -0.119 119.623 119.800 -0.098 0.000 2.119 110 Q HA -0.150 4.190 4.340 -0.001 0.000 0.201 110 Q C 2.352 178.248 176.000 -0.174 0.000 0.972 110 Q CA 1.668 57.380 55.803 -0.152 0.000 0.847 110 Q CB -0.263 28.481 28.738 0.009 0.000 0.903 110 Q HN 0.449 nan 8.270 nan 0.000 0.433 111 L N 0.172 121.321 121.223 -0.124 0.000 2.141 111 L HA -0.175 4.165 4.340 -0.001 0.000 0.209 111 L C 2.140 178.899 176.870 -0.184 0.000 1.094 111 L CA 0.778 55.533 54.840 -0.141 0.000 0.763 111 L CB -0.207 41.791 42.059 -0.101 0.000 0.908 111 L HN 0.232 nan 8.230 nan 0.000 0.437 112 L N -0.985 120.111 121.223 -0.211 0.000 2.217 112 L HA -0.182 4.158 4.340 -0.001 0.000 0.211 112 L C 2.607 179.322 176.870 -0.257 0.000 1.107 112 L CA 0.993 55.703 54.840 -0.215 0.000 0.783 112 L CB -0.348 41.584 42.059 -0.211 0.000 0.919 112 L HN 0.325 nan 8.230 nan 0.000 0.442 113 Q N -0.500 119.099 119.800 -0.335 0.000 2.123 113 Q HA -0.108 4.232 4.340 -0.001 0.000 0.199 113 Q C 2.310 178.099 176.000 -0.352 0.000 0.966 113 Q CA 1.331 56.964 55.803 -0.284 0.000 0.845 113 Q CB -0.272 28.305 28.738 -0.268 0.000 0.907 113 Q HN 0.598 nan 8.270 nan 0.000 0.439 114 G N 0.955 109.525 108.800 -0.384 0.000 2.394 114 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.215 114 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.215 114 G C 1.397 176.139 174.900 -0.263 0.000 1.165 114 G CA 0.125 44.939 45.100 -0.475 0.000 0.784 114 G HN 0.170 nan 8.290 nan 0.000 0.535 115 L N 0.576 121.652 121.223 -0.244 0.000 2.046 115 L HA -0.075 4.265 4.340 -0.001 0.000 0.208 115 L C 3.310 179.969 176.870 -0.352 0.000 1.077 115 L CA 1.420 56.064 54.840 -0.327 0.000 0.747 115 L CB -0.396 41.464 42.059 -0.333 0.000 0.896 115 L HN 0.349 nan 8.230 nan 0.000 0.432 116 A N -0.728 121.978 122.820 -0.189 0.000 1.933 116 A HA -0.287 4.032 4.320 -0.001 0.000 0.218 116 A C 2.073 179.677 177.584 0.033 0.000 1.175 116 A CA 1.443 53.451 52.037 -0.049 0.000 0.628 116 A CB -0.776 18.215 19.000 -0.015 0.000 0.814 116 A HN 0.453 nan 8.150 nan 0.000 0.444 117 F N -0.033 119.808 119.950 -0.182 0.000 2.206 117 F HA -0.173 4.354 4.527 -0.001 0.000 0.298 117 F C 2.420 178.171 175.800 -0.081 0.000 1.090 117 F CA 1.489 59.395 58.000 -0.156 0.000 1.323 117 F CB -0.276 38.489 39.000 -0.392 0.000 1.028 117 F HN 0.305 nan 8.300 nan 0.000 0.492 118 C N -0.326 119.040 119.300 0.109 0.000 2.453 118 C HA -0.182 4.278 4.460 -0.001 0.000 0.277 118 C C 2.676 177.848 174.990 0.303 0.000 1.262 118 C CA 1.458 60.593 59.018 0.196 0.000 1.718 118 C CB -1.594 26.298 27.740 0.253 0.000 2.031 118 C HN 0.517 nan 8.230 nan 0.000 0.480 119 H N 0.684 119.879 119.070 0.208 0.000 2.389 119 H HA -0.121 4.434 4.556 -0.001 0.000 0.299 119 H C 2.431 177.890 175.328 0.218 0.000 1.081 119 H CA 1.498 57.731 56.048 0.307 0.000 1.345 119 H CB -0.071 29.835 29.762 0.240 0.000 1.393 119 H HN 0.579 nan 8.280 nan 0.000 0.520 120 S N 0.318 116.161 115.700 0.238 0.000 2.515 120 S HA -0.122 4.348 4.470 -0.001 0.000 0.231 120 S C 0.877 175.466 174.600 -0.019 0.000 0.987 120 S CA 0.785 59.043 58.200 0.096 0.000 0.936 120 S CB -0.183 63.053 63.200 0.059 0.000 0.766 120 S HN 0.440 nan 8.310 nan 0.000 0.528 121 H N 1.991 120.961 119.070 -0.167 0.000 2.503 121 H HA 0.380 4.936 4.556 -0.001 0.000 0.296 121 H C 0.474 175.670 175.328 -0.219 0.000 1.097 121 H CA -0.065 55.856 56.048 -0.210 0.000 1.055 121 H CB -0.162 29.456 29.762 -0.240 0.000 1.580 121 H HN 0.542 nan 8.280 nan 0.000 0.546 122 R N -1.724 118.596 120.500 -0.300 0.000 3.387 122 R HA -0.151 4.189 4.340 -0.001 0.000 0.254 122 R C -1.411 174.562 176.300 -0.544 0.000 1.006 122 R CA 0.591 56.149 56.100 -0.902 0.000 0.677 122 R CB -3.097 26.707 30.300 -0.827 0.000 1.063 122 R HN 0.093 nan 8.270 nan 0.000 0.453 123 V N 1.342 121.299 119.914 0.070 0.000 2.444 123 V HA 0.405 4.524 4.120 -0.001 0.000 0.294 123 V C 0.424 176.896 176.094 0.630 0.000 1.022 123 V CA -0.835 61.668 62.300 0.338 0.000 0.850 123 V CB 1.794 33.799 31.823 0.303 0.000 0.992 123 V HN 0.305 nan 8.190 nan 0.000 0.426 124 L N 4.328 125.891 121.223 0.567 0.000 2.292 124 L HA 0.419 4.759 4.340 -0.001 0.000 0.284 124 L C 1.505 178.505 176.870 0.216 0.000 1.065 124 L CA -0.515 54.535 54.840 0.350 0.000 0.806 124 L CB 1.079 43.216 42.059 0.130 0.000 1.175 124 L HN 0.773 nan 8.230 nan 0.000 0.431 125 H N 4.364 123.493 119.070 0.098 0.000 2.299 125 H HA -0.059 4.497 4.556 -0.001 0.000 0.302 125 H C 1.084 176.322 175.328 -0.150 0.000 1.078 125 H CA 1.589 57.558 56.048 -0.133 0.000 1.323 125 H CB 0.571 30.182 29.762 -0.250 0.000 1.381 125 H HN 0.628 nan 8.280 nan 0.000 0.498 126 R N -0.479 120.048 120.500 0.044 0.000 3.428 126 R HA -0.160 4.180 4.340 -0.001 0.000 0.404 126 R C -0.462 175.837 176.300 -0.003 0.000 0.489 126 R CA 1.411 57.462 56.100 -0.081 0.000 1.482 126 R CB -1.754 28.421 30.300 -0.208 0.000 1.960 126 R HN 0.466 nan 8.270 nan 0.000 0.331 127 D N 0.802 121.284 120.400 0.137 0.000 2.879 127 D HA 0.308 4.948 4.640 -0.001 0.000 0.351 127 D C -0.582 175.784 176.300 0.110 0.000 1.239 127 D CA -0.140 53.916 54.000 0.092 0.000 0.771 127 D CB 0.074 40.862 40.800 -0.020 0.000 1.176 127 D HN 0.108 nan 8.370 nan 0.000 0.496 128 L N 2.139 123.354 121.223 -0.014 0.000 2.319 128 L HA 0.399 4.738 4.340 -0.001 0.000 0.280 128 L C 0.448 177.131 176.870 -0.311 0.000 1.099 128 L CA 0.059 54.741 54.840 -0.264 0.000 0.828 128 L CB 0.527 42.420 42.059 -0.277 0.000 1.150 128 L HN 0.129 nan 8.230 nan 0.000 0.442 129 K N 2.090 122.266 120.400 -0.375 0.000 2.607 129 K HA 0.441 4.760 4.320 -0.001 0.000 0.287 129 K C -2.764 173.626 176.600 -0.350 0.000 0.996 129 K CA -1.610 54.333 56.287 -0.573 0.000 0.876 129 K CB 1.248 33.446 32.500 -0.503 0.000 1.496 129 K HN -0.109 nan 8.250 nan 0.000 0.415 130 P HA -0.241 nan 4.420 nan 0.000 0.216 130 P C 0.722 177.952 177.300 -0.116 0.000 1.150 130 P CA 1.572 64.589 63.100 -0.138 0.000 0.843 130 P CB 0.087 31.766 31.700 -0.035 0.000 0.787 131 Q N -1.070 118.664 119.800 -0.110 0.000 2.234 131 Q HA -0.126 4.213 4.340 -0.001 0.000 0.206 131 Q C 0.925 176.857 176.000 -0.114 0.000 0.980 131 Q CA 1.016 56.762 55.803 -0.096 0.000 0.869 131 Q CB -0.732 27.957 28.738 -0.081 0.000 0.912 131 Q HN 0.343 nan 8.270 nan 0.000 0.436 132 N N 0.271 118.889 118.700 -0.135 0.000 2.268 132 N HA 0.171 4.911 4.740 -0.001 0.000 0.204 132 N C -0.616 174.806 175.510 -0.147 0.000 1.124 132 N CA 0.308 53.285 53.050 -0.121 0.000 0.838 132 N CB 0.538 38.971 38.487 -0.089 0.000 0.994 132 N HN 0.185 nan 8.380 nan 0.000 0.489 133 L N 1.034 122.157 121.223 -0.167 0.000 2.333 133 L HA 0.531 4.870 4.340 -0.001 0.000 0.280 133 L C -0.379 176.374 176.870 -0.195 0.000 1.004 133 L CA -0.630 54.098 54.840 -0.187 0.000 0.820 133 L CB 1.661 43.594 42.059 -0.209 0.000 1.247 133 L HN -0.254 nan 8.230 nan 0.000 0.416 134 L N 4.663 125.767 121.223 -0.199 0.000 2.330 134 L HA 0.691 5.031 4.340 -0.001 0.000 0.271 134 L C -0.304 176.405 176.870 -0.267 0.000 1.013 134 L CA -0.807 53.898 54.840 -0.225 0.000 0.816 134 L CB 2.244 44.183 42.059 -0.200 0.000 1.287 134 L HN 0.551 nan 8.230 nan 0.000 0.435 135 I N -0.964 119.431 120.570 -0.292 0.000 2.689 135 I HA 0.601 4.770 4.170 -0.001 0.000 0.299 135 I C -0.876 175.145 176.117 -0.161 0.000 1.059 135 I CA -0.773 60.359 61.300 -0.280 0.000 1.055 135 I CB 2.058 39.831 38.000 -0.377 0.000 1.243 135 I HN 0.629 nan 8.210 nan 0.000 0.425 136 N N 1.306 119.963 118.700 -0.071 0.000 2.604 136 N HA 0.300 5.040 4.740 -0.001 0.000 0.297 136 N C 0.687 176.234 175.510 0.062 0.000 1.266 136 N CA -0.118 52.953 53.050 0.034 0.000 0.961 136 N CB 0.492 38.982 38.487 0.005 0.000 1.166 136 N HN 0.749 nan 8.380 nan 0.000 0.601 137 T N -4.059 110.517 114.554 0.038 0.000 3.194 137 T HA 0.125 4.475 4.350 -0.001 0.000 0.251 137 T C 0.201 174.909 174.700 0.014 0.000 1.132 137 T CA 0.464 62.569 62.100 0.009 0.000 1.028 137 T CB -0.574 68.259 68.868 -0.059 0.000 0.976 137 T HN 0.639 nan 8.240 nan 0.000 0.535 138 E N 0.490 120.702 120.200 0.020 0.000 2.501 138 E HA 0.415 4.764 4.350 -0.001 0.000 0.201 138 E C 1.285 177.910 176.600 0.041 0.000 1.016 138 E CA -0.027 56.388 56.400 0.025 0.000 0.920 138 E CB 0.335 30.046 29.700 0.019 0.000 1.023 138 E HN 0.552 nan 8.360 nan 0.000 0.474 139 G N 1.104 109.943 108.800 0.064 0.000 2.131 139 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.223 139 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.223 139 G C 0.268 175.272 174.900 0.174 0.000 0.990 139 G CA -0.048 45.129 45.100 0.129 0.000 0.671 139 G HN 0.436 nan 8.290 nan 0.000 0.521 140 A N -0.441 122.431 122.820 0.085 0.000 2.302 140 A HA 0.870 5.190 4.320 -0.001 0.000 0.285 140 A C 0.073 177.619 177.584 -0.062 0.000 1.105 140 A CA -0.034 52.025 52.037 0.037 0.000 0.816 140 A CB 1.072 20.068 19.000 -0.007 0.000 1.067 140 A HN 1.350 nan 8.150 nan 0.000 0.489 141 I N 0.227 120.722 120.570 -0.126 0.000 2.769 141 I HA 0.544 4.714 4.170 -0.001 0.000 0.298 141 I C -1.138 174.878 176.117 -0.169 0.000 1.128 141 I CA -0.670 60.458 61.300 -0.287 0.000 1.031 141 I CB 1.948 39.589 38.000 -0.599 0.000 1.235 141 I HN 0.700 nan 8.210 nan 0.000 0.423 142 K N 7.358 127.659 120.400 -0.165 0.000 2.501 142 K HA 0.472 4.792 4.320 -0.001 0.000 0.252 142 K C -1.473 175.084 176.600 -0.071 0.000 0.934 142 K CA -0.813 55.422 56.287 -0.087 0.000 0.797 142 K CB 2.556 35.025 32.500 -0.053 0.000 1.270 142 K HN 0.506 nan 8.250 nan 0.000 0.431 143 L N 2.529 123.743 121.223 -0.015 0.000 2.462 143 L HA 0.263 4.603 4.340 -0.001 0.000 0.272 143 L C 0.304 177.315 176.870 0.235 0.000 1.166 143 L CA 0.109 54.963 54.840 0.024 0.000 0.880 143 L CB 0.476 42.591 42.059 0.094 0.000 1.142 143 L HN 0.769 nan 8.230 nan 0.000 0.473 144 A N 2.421 125.332 122.820 0.150 0.000 2.437 144 A HA 0.574 4.893 4.320 -0.001 0.000 0.288 144 A C -0.638 177.096 177.584 0.250 0.000 1.201 144 A CA -0.514 51.667 52.037 0.241 0.000 0.795 144 A CB 1.087 20.102 19.000 0.025 0.000 1.359 144 A HN 0.764 nan 8.150 nan 0.000 0.435 145 D N -0.999 119.539 120.400 0.231 0.000 3.187 145 D HA -0.129 4.510 4.640 -0.001 0.000 0.244 145 D C -0.775 175.531 176.300 0.010 0.000 1.114 145 D CA 0.713 54.778 54.000 0.108 0.000 0.920 145 D CB -0.849 39.937 40.800 -0.023 0.000 0.970 145 D HN 0.424 nan 8.370 nan 0.000 0.418 146 F N -0.026 119.905 119.950 -0.031 0.000 2.663 146 F HA 0.243 4.770 4.527 -0.001 0.000 0.299 146 F C 2.289 178.027 175.800 -0.105 0.000 1.143 146 F CA 0.247 58.166 58.000 -0.134 0.000 1.387 146 F CB 0.401 39.395 39.000 -0.011 0.000 1.019 146 F HN 0.316 nan 8.300 nan 0.000 0.523 147 G N -0.164 108.635 108.800 -0.001 0.000 2.470 147 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.220 147 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.220 147 G C 1.443 176.319 174.900 -0.039 0.000 1.121 147 G CA 0.638 45.719 45.100 -0.032 0.000 0.766 147 G HN 0.425 nan 8.290 nan 0.000 0.553 148 L N 0.302 121.464 121.223 -0.101 0.000 2.693 148 L HA 0.423 4.762 4.340 -0.001 0.000 0.235 148 L C 1.493 178.318 176.870 -0.076 0.000 1.127 148 L CA -0.489 54.311 54.840 -0.067 0.000 0.914 148 L CB 0.391 42.395 42.059 -0.092 0.000 1.193 148 L HN 0.163 nan 8.230 nan 0.000 0.502 149 A N 1.087 123.850 122.820 -0.095 0.000 2.462 149 A HA 0.474 4.793 4.320 -0.001 0.000 0.243 149 A C -0.010 177.614 177.584 0.066 0.000 1.076 149 A CA 0.126 52.136 52.037 -0.044 0.000 0.773 149 A CB 0.195 19.250 19.000 0.092 0.000 1.010 149 A HN 0.190 nan 8.150 nan 0.000 0.493 150 R N 0.931 121.495 120.500 0.107 0.000 2.686 150 R HA 0.569 4.908 4.340 -0.001 0.000 0.286 150 R C -0.455 175.972 176.300 0.213 0.000 0.969 150 R CA -0.451 55.734 56.100 0.143 0.000 0.898 150 R CB 1.909 32.286 30.300 0.129 0.000 1.183 150 R HN 0.831 nan 8.270 nan 0.000 0.456 151 A N 3.062 125.971 122.820 0.149 0.000 2.454 151 A HA 0.283 4.602 4.320 -0.001 0.000 0.260 151 A C 0.236 177.906 177.584 0.142 0.000 1.106 151 A CA -0.237 51.850 52.037 0.083 0.000 0.780 151 A CB -0.520 18.492 19.000 0.019 0.000 1.044 151 A HN 0.685 nan 8.150 nan 0.000 0.498 152 F N 1.817 121.795 119.950 0.047 0.000 2.925 152 F HA 0.480 5.007 4.527 -0.001 0.000 0.302 152 F C 1.160 176.965 175.800 0.008 0.000 1.189 152 F CA -0.587 57.432 58.000 0.031 0.000 1.346 152 F CB -0.349 38.673 39.000 0.036 0.000 0.954 152 F HN 0.462 nan 8.300 nan 0.000 0.506 153 G N 0.417 109.159 108.800 -0.096 0.000 2.462 153 G HA2 -0.067 3.893 3.960 -0.001 0.000 0.220 153 G HA3 -0.067 3.893 3.960 -0.001 0.000 0.220 153 G C 0.300 175.200 174.900 -0.001 0.000 1.121 153 G CA 1.186 46.240 45.100 -0.078 0.000 0.758 153 G HN 0.400 nan 8.290 nan 0.000 0.559 154 V N 1.392 121.329 119.914 0.040 0.000 2.709 154 V HA 0.521 4.641 4.120 -0.001 0.000 0.308 154 V C -2.223 173.902 176.094 0.051 0.000 1.062 154 V CA -2.312 60.004 62.300 0.026 0.000 0.901 154 V CB 2.556 34.386 31.823 0.012 0.000 1.003 154 V HN 0.019 nan 8.190 nan 0.000 0.425 155 P HA 0.080 nan 4.420 nan 0.000 0.266 155 P C -0.562 176.761 177.300 0.037 0.000 1.195 155 P CA 0.266 63.317 63.100 -0.082 0.000 0.768 155 P CB 0.592 32.006 31.700 -0.476 0.000 0.838 156 V N 5.225 125.259 119.914 0.200 0.000 2.432 156 V HA 0.159 4.279 4.120 -0.001 0.000 0.271 156 V C 1.221 177.556 176.094 0.401 0.000 1.046 156 V CA -0.344 62.139 62.300 0.305 0.000 0.945 156 V CB 0.049 32.082 31.823 0.351 0.000 0.992 156 V HN 0.458 nan 8.190 nan 0.000 0.471 157 R N 2.977 123.663 120.500 0.310 0.000 2.442 157 R HA 0.327 4.667 4.340 -0.001 0.000 0.291 157 R C 0.605 176.912 176.300 0.011 0.000 1.069 157 R CA -0.226 55.965 56.100 0.153 0.000 1.022 157 R CB 0.493 30.840 30.300 0.079 0.000 0.976 157 R HN 0.858 nan 8.270 nan 0.000 0.443 158 T N -0.235 114.168 114.554 -0.251 0.000 2.899 158 T HA 0.111 4.461 4.350 -0.001 0.000 0.295 158 T C 0.071 174.728 174.700 -0.071 0.000 1.033 158 T CA -0.550 61.337 62.100 -0.355 0.000 1.084 158 T CB 0.410 68.926 68.868 -0.587 0.000 0.979 158 T HN 0.315 nan 8.240 nan 0.000 0.532 159 Y N 1.445 121.774 120.300 0.049 0.000 2.544 159 Y HA 0.109 4.658 4.550 -0.001 0.000 0.330 159 Y C 2.296 178.153 175.900 -0.072 0.000 1.136 159 Y CA 0.268 58.391 58.100 0.038 0.000 1.417 159 Y CB 0.204 38.729 38.460 0.108 0.000 1.229 159 Y HN 0.827 nan 8.280 nan 0.000 0.532 160 T N 2.050 116.607 114.554 0.004 0.000 2.778 160 T HA -0.205 4.144 4.350 -0.001 0.000 0.269 160 T C 0.065 174.504 174.700 -0.435 0.000 1.050 160 T CA 1.483 63.442 62.100 -0.236 0.000 1.137 160 T CB -0.281 68.398 68.868 -0.314 0.000 0.860 160 T HN 0.518 nan 8.240 nan 0.000 0.468 161 H N 0.965 120.123 119.070 0.147 0.000 2.974 161 H HA 0.384 4.940 4.556 0.000 0.000 0.285 161 H C -0.668 174.684 175.328 0.040 0.000 1.227 161 H CA -1.018 55.075 56.048 0.075 0.000 1.569 161 H CB 0.690 30.483 29.762 0.053 0.000 1.648 161 H HN 0.128 nan 8.280 nan 0.000 0.521 162 E N 1.742 121.994 120.200 0.086 0.000 2.502 162 E HA -0.039 4.311 4.350 -0.001 0.000 0.261 162 E C 0.489 177.013 176.600 -0.125 0.000 0.974 162 E CA 0.233 56.604 56.400 -0.050 0.000 0.936 162 E CB 1.009 30.724 29.700 0.026 0.000 0.926 162 E HN 0.362 nan 8.360 nan 0.000 0.459 163 V N 4.809 124.543 119.914 -0.300 0.000 3.565 163 V HA 0.132 4.251 4.120 -0.001 0.000 0.260 163 V C 0.386 176.381 176.094 -0.166 0.000 1.231 163 V CA 0.164 62.319 62.300 -0.242 0.000 1.100 163 V CB 0.741 32.334 31.823 -0.383 0.000 0.807 163 V HN 0.447 nan 8.190 nan 0.000 0.454 164 V N 2.093 121.918 119.914 -0.148 0.000 2.162 164 V HA 0.283 4.403 4.120 -0.001 0.000 0.255 164 V C 0.444 176.527 176.094 -0.018 0.000 1.304 164 V CA 0.569 62.819 62.300 -0.082 0.000 1.198 164 V CB -0.425 31.359 31.823 -0.064 0.000 1.333 164 V HN 0.724 nan 8.190 nan 0.000 0.493 165 T N 4.068 118.597 114.554 -0.042 0.000 0.626 165 T HA -0.235 4.114 4.350 -0.001 0.000 0.764 165 T C 0.735 175.459 174.700 0.040 0.000 0.991 165 T CA 0.939 63.017 62.100 -0.036 0.000 4.028 165 T CB -0.326 68.537 68.868 -0.008 0.000 2.274 165 T HN 0.570 nan 8.240 nan 0.000 0.391 166 L N 6.216 127.434 121.223 -0.009 0.000 2.083 166 L HA 0.084 4.423 4.340 -0.001 0.000 0.209 166 L C 1.859 178.883 176.870 0.257 0.000 1.083 166 L CA 1.961 56.868 54.840 0.113 0.000 0.752 166 L CB -0.314 41.825 42.059 0.135 0.000 0.899 166 L HN 0.850 nan 8.230 nan 0.000 0.433 167 W N -1.414 119.854 121.300 -0.054 0.000 2.595 167 W HA -0.057 4.603 4.660 -0.001 0.000 0.257 167 W C 1.178 177.480 176.519 -0.362 0.000 1.267 167 W CA 0.320 57.500 57.345 -0.274 0.000 1.300 167 W CB -0.802 28.348 29.460 -0.516 0.000 1.120 167 W HN 0.239 nan 8.180 nan 0.000 0.618 168 Y N -0.822 119.716 120.300 0.397 0.000 2.660 168 Y HA 0.324 4.874 4.550 -0.001 0.000 0.254 168 Y C 0.783 176.935 175.900 0.420 0.000 1.176 168 Y CA -0.805 57.531 58.100 0.394 0.000 1.195 168 Y CB -0.293 38.322 38.460 0.257 0.000 1.190 168 Y HN -0.403 nan 8.280 nan 0.000 0.535 169 R N 1.442 122.175 120.500 0.389 0.000 2.265 169 R HA 0.582 4.922 4.340 -0.001 0.000 0.314 169 R C 0.285 176.530 176.300 -0.091 0.000 1.053 169 R CA -0.379 55.832 56.100 0.186 0.000 0.931 169 R CB 0.776 31.143 30.300 0.112 0.000 1.024 169 R HN 0.265 nan 8.270 nan 0.000 0.457 170 A N 5.606 128.224 122.820 -0.336 0.000 2.445 170 A HA 0.162 4.482 4.320 -0.001 0.000 0.242 170 A C -1.378 175.827 177.584 -0.633 0.000 1.075 170 A CA -1.184 50.261 52.037 -0.987 0.000 0.777 170 A CB 0.055 18.811 19.000 -0.406 0.000 1.013 170 A HN 0.597 nan 8.150 nan 0.000 0.493 171 P HA -0.234 nan 4.420 nan 0.000 0.216 171 P C 1.049 178.421 177.300 0.120 0.000 1.150 171 P CA 1.716 64.704 63.100 -0.187 0.000 0.837 171 P CB 0.012 31.736 31.700 0.040 0.000 0.786 172 E N 0.586 120.897 120.200 0.185 0.000 2.204 172 E HA -0.133 4.217 4.350 -0.001 0.000 0.194 172 E C 2.127 178.788 176.600 0.102 0.000 0.989 172 E CA 0.959 57.542 56.400 0.305 0.000 0.824 172 E CB -1.144 28.745 29.700 0.316 0.000 0.756 172 E HN 0.321 nan 8.360 nan 0.000 0.477 173 I N 1.053 121.644 120.570 0.034 0.000 2.233 173 I HA -0.221 3.948 4.170 -0.001 0.000 0.243 173 I C 2.703 178.824 176.117 0.006 0.000 1.093 173 I CA 0.793 62.103 61.300 0.016 0.000 1.380 173 I CB -0.385 37.657 38.000 0.071 0.000 1.067 173 I HN -0.009 nan 8.210 nan 0.000 0.413 174 L N 0.486 121.706 121.223 -0.004 0.000 2.127 174 L HA -0.202 4.138 4.340 -0.001 0.000 0.211 174 L C 2.160 179.039 176.870 0.015 0.000 1.089 174 L CA 1.279 56.111 54.840 -0.013 0.000 0.757 174 L CB -0.453 41.570 42.059 -0.061 0.000 0.899 174 L HN 0.303 nan 8.230 nan 0.000 0.434 175 L N -0.349 120.901 121.223 0.046 0.000 2.612 175 L HA 0.187 4.526 4.340 -0.001 0.000 0.230 175 L C 1.173 178.057 176.870 0.023 0.000 1.140 175 L CA 0.257 55.138 54.840 0.068 0.000 0.896 175 L CB -0.299 41.797 42.059 0.061 0.000 1.065 175 L HN 0.426 nan 8.230 nan 0.000 0.447 176 G N 0.791 109.586 108.800 -0.007 0.000 2.225 176 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.264 176 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.264 176 G C 0.442 175.290 174.900 -0.087 0.000 1.060 176 G CA 0.026 45.095 45.100 -0.052 0.000 0.833 176 G HN 0.488 nan 8.290 nan 0.000 0.498 177 C N -1.186 118.067 119.300 -0.078 0.000 2.741 177 C HA 0.532 4.992 4.460 -0.001 0.000 0.403 177 C C 1.966 176.818 174.990 -0.230 0.000 1.282 177 C CA 0.202 59.155 59.018 -0.108 0.000 2.053 177 C CB 1.005 28.726 27.740 -0.033 0.000 2.731 177 C HN 0.530 nan 8.230 nan 0.000 0.680 178 K N 0.280 120.491 120.400 -0.315 0.000 2.116 178 K HA 0.065 4.384 4.320 -0.001 0.000 0.203 178 K C -0.300 175.822 176.600 -0.796 0.000 1.052 178 K CA 1.189 57.117 56.287 -0.599 0.000 0.952 178 K CB 0.023 32.056 32.500 -0.779 0.000 0.729 178 K HN 0.810 nan 8.250 nan 0.000 0.446 179 Y N -0.960 119.246 120.300 -0.158 0.000 2.499 179 Y HA 0.272 4.822 4.550 -0.000 0.000 0.347 179 Y C -0.271 175.500 175.900 -0.215 0.000 0.987 179 Y CA -1.470 56.529 58.100 -0.169 0.000 1.044 179 Y CB 0.676 39.108 38.460 -0.046 0.000 1.245 179 Y HN -0.120 nan 8.280 nan 0.000 0.461 180 Y N 0.603 120.996 120.300 0.154 0.000 2.296 180 Y HA 0.464 5.013 4.550 -0.001 0.000 0.343 180 Y C 0.813 176.702 175.900 -0.019 0.000 1.292 180 Y CA -0.046 58.088 58.100 0.057 0.000 1.490 180 Y CB 0.757 39.234 38.460 0.030 0.000 1.359 180 Y HN 0.607 nan 8.280 nan 0.000 0.599 181 S N -2.315 113.433 115.700 0.079 0.000 2.685 181 S HA 0.254 4.723 4.470 -0.001 0.000 0.282 181 S C 0.531 174.989 174.600 -0.238 0.000 1.159 181 S CA -0.320 57.799 58.200 -0.136 0.000 0.833 181 S CB 1.009 64.174 63.200 -0.059 0.000 1.151 181 S HN 0.705 nan 8.310 nan 0.000 0.485 182 T N -1.469 112.820 114.554 -0.441 0.000 2.929 182 T HA -0.039 4.311 4.350 -0.001 0.000 0.271 182 T C 1.955 176.564 174.700 -0.152 0.000 1.085 182 T CA 1.184 62.953 62.100 -0.553 0.000 1.125 182 T CB -0.978 67.399 68.868 -0.817 0.000 0.874 182 T HN 1.021 nan 8.240 nan 0.000 0.494 183 A N 1.934 124.726 122.820 -0.047 0.000 2.032 183 A HA -0.011 4.309 4.320 -0.001 0.000 0.221 183 A C 2.691 180.364 177.584 0.148 0.000 1.165 183 A CA 1.866 53.946 52.037 0.071 0.000 0.645 183 A CB -1.149 17.888 19.000 0.061 0.000 0.807 183 A HN 0.834 nan 8.150 nan 0.000 0.453 184 V N -2.507 117.482 119.914 0.126 0.000 2.667 184 V HA -0.151 3.969 4.120 -0.001 0.000 0.252 184 V C 1.625 177.855 176.094 0.227 0.000 1.065 184 V CA 2.239 64.652 62.300 0.188 0.000 1.083 184 V CB -0.702 31.239 31.823 0.196 0.000 0.692 184 V HN 0.375 nan 8.190 nan 0.000 0.468 185 D N 0.545 121.062 120.400 0.195 0.000 2.183 185 D HA -0.009 4.631 4.640 -0.001 0.000 0.203 185 D C 2.163 178.586 176.300 0.204 0.000 0.969 185 D CA 1.153 55.280 54.000 0.211 0.000 0.842 185 D CB 0.027 41.011 40.800 0.307 0.000 0.957 185 D HN 0.408 nan 8.370 nan 0.000 0.484 186 I N 0.398 121.105 120.570 0.228 0.000 2.315 186 I HA -0.192 3.977 4.170 -0.001 0.000 0.248 186 I C 2.312 178.546 176.117 0.196 0.000 1.117 186 I CA 0.648 62.056 61.300 0.180 0.000 1.404 186 I CB -0.886 37.214 38.000 0.167 0.000 1.071 186 I HN 0.263 nan 8.210 nan 0.000 0.419 187 W N 2.100 123.460 121.300 0.100 0.000 2.378 187 W HA -0.199 4.461 4.660 -0.001 0.000 0.313 187 W C 2.549 179.167 176.519 0.165 0.000 1.197 187 W CA 1.665 59.085 57.345 0.124 0.000 1.304 187 W CB -0.495 29.043 29.460 0.130 0.000 1.148 187 W HN 0.071 nan 8.180 nan 0.000 0.494 188 S N 1.531 117.502 115.700 0.451 0.000 2.381 188 S HA -0.279 4.190 4.470 -0.001 0.000 0.230 188 S C 1.720 176.413 174.600 0.155 0.000 1.052 188 S CA 1.982 60.385 58.200 0.338 0.000 1.068 188 S CB -0.994 62.342 63.200 0.227 0.000 0.918 188 S HN 0.243 nan 8.310 nan 0.000 0.448 189 L N 1.776 123.049 121.223 0.083 0.000 2.056 189 L HA 0.062 4.401 4.340 -0.001 0.000 0.207 189 L C 2.380 179.286 176.870 0.059 0.000 1.078 189 L CA 1.929 56.792 54.840 0.039 0.000 0.749 189 L CB -1.497 40.570 42.059 0.014 0.000 0.901 189 L HN 0.329 nan 8.230 nan 0.000 0.433 190 G N -1.279 107.523 108.800 0.003 0.000 2.440 190 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.218 190 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.218 190 G C 1.651 176.508 174.900 -0.073 0.000 1.154 190 G CA 1.132 46.214 45.100 -0.029 0.000 0.767 190 G HN 0.529 nan 8.290 nan 0.000 0.552 191 C N 0.271 119.492 119.300 -0.132 0.000 2.413 191 C HA 0.010 4.469 4.460 -0.001 0.000 0.276 191 C C 2.840 177.876 174.990 0.077 0.000 1.248 191 C CA 0.594 59.570 59.018 -0.070 0.000 1.742 191 C CB -1.021 26.793 27.740 0.123 0.000 2.017 191 C HN 0.480 nan 8.230 nan 0.000 0.481 192 I N -0.057 120.607 120.570 0.157 0.000 2.315 192 I HA -0.171 3.999 4.170 -0.001 0.000 0.248 192 I C 2.387 178.603 176.117 0.166 0.000 1.117 192 I CA 1.302 62.690 61.300 0.147 0.000 1.404 192 I CB -0.512 37.520 38.000 0.053 0.000 1.071 192 I HN 0.232 nan 8.210 nan 0.000 0.419 193 F N 2.130 122.073 119.950 -0.011 0.000 2.069 193 F HA -0.259 4.268 4.527 -0.001 0.000 0.298 193 F C 2.449 178.216 175.800 -0.055 0.000 1.113 193 F CA 1.405 59.398 58.000 -0.012 0.000 1.214 193 F CB -0.829 38.147 39.000 -0.041 0.000 0.978 193 F HN 0.035 nan 8.300 nan 0.000 0.474 194 A N -0.167 122.493 122.820 -0.267 0.000 1.902 194 A HA -0.238 4.081 4.320 -0.001 0.000 0.217 194 A C 2.271 179.697 177.584 -0.262 0.000 1.181 194 A CA 1.728 53.517 52.037 -0.415 0.000 0.623 194 A CB -1.102 17.637 19.000 -0.435 0.000 0.818 194 A HN 0.559 nan 8.150 nan 0.000 0.443 195 E N -0.650 119.467 120.200 -0.138 0.000 2.085 195 E HA -0.211 4.139 4.350 -0.001 0.000 0.194 195 E C 2.053 178.635 176.600 -0.029 0.000 0.994 195 E CA 1.500 57.860 56.400 -0.068 0.000 0.801 195 E CB -0.205 29.523 29.700 0.046 0.000 0.743 195 E HN 0.656 nan 8.360 nan 0.000 0.453 196 M N -0.225 119.391 119.600 0.026 0.000 2.159 196 M HA -0.166 4.313 4.480 -0.001 0.000 0.263 196 M C 2.218 178.520 176.300 0.003 0.000 1.063 196 M CA 0.994 56.335 55.300 0.069 0.000 1.110 196 M CB 0.061 32.773 32.600 0.186 0.000 1.374 196 M HN 0.107 nan 8.290 nan 0.000 0.411 197 V N -0.136 119.726 119.914 -0.086 0.000 2.346 197 V HA -0.188 3.932 4.120 -0.001 0.000 0.244 197 V C 2.556 178.573 176.094 -0.128 0.000 1.037 197 V CA 2.260 64.483 62.300 -0.129 0.000 1.029 197 V CB -0.837 30.817 31.823 -0.281 0.000 0.663 197 V HN 0.609 nan 8.190 nan 0.000 0.454 198 T N -3.111 111.345 114.554 -0.162 0.000 3.067 198 T HA 0.000 4.350 4.350 -0.001 0.000 0.257 198 T C 1.234 175.866 174.700 -0.112 0.000 1.105 198 T CA 0.610 62.619 62.100 -0.152 0.000 1.104 198 T CB -0.043 68.705 68.868 -0.199 0.000 0.925 198 T HN 0.476 nan 8.240 nan 0.000 0.498 199 R N -0.582 119.864 120.500 -0.089 0.000 3.804 199 R HA -0.076 4.264 4.340 -0.001 0.000 0.459 199 R C -0.079 176.183 176.300 -0.063 0.000 1.009 199 R CA 0.671 56.733 56.100 -0.064 0.000 1.210 199 R CB -1.386 28.876 30.300 -0.063 0.000 1.860 199 R HN 0.427 nan 8.270 nan 0.000 0.526 200 R N -0.252 120.192 120.500 -0.094 0.000 2.698 200 R HA 0.596 4.935 4.340 -0.001 0.000 0.275 200 R C -0.908 175.295 176.300 -0.161 0.000 1.001 200 R CA -0.102 55.930 56.100 -0.114 0.000 0.896 200 R CB 1.836 32.049 30.300 -0.145 0.000 1.218 200 R HN 0.132 nan 8.270 nan 0.000 0.462 201 A N 3.211 125.919 122.820 -0.186 0.000 2.546 201 A HA 0.025 4.345 4.320 -0.001 0.000 0.243 201 A C 1.272 178.590 177.584 -0.442 0.000 1.063 201 A CA -0.024 51.840 52.037 -0.289 0.000 0.757 201 A CB 0.185 18.895 19.000 -0.482 0.000 0.991 201 A HN 0.841 nan 8.150 nan 0.000 0.503 202 L N 1.401 122.323 121.223 -0.503 0.000 2.027 202 L HA 0.012 4.351 4.340 -0.001 0.000 0.206 202 L C -0.131 176.219 176.870 -0.867 0.000 1.074 202 L CA 1.478 55.857 54.840 -0.768 0.000 0.745 202 L CB -0.148 41.307 42.059 -1.006 0.000 0.898 202 L HN 0.736 nan 8.230 nan 0.000 0.433 203 F N 0.613 120.339 119.950 -0.373 0.000 2.564 203 F HA 0.345 4.871 4.527 -0.001 0.000 0.361 203 F C -2.147 173.225 175.800 -0.714 0.000 1.161 203 F CA -3.011 54.759 58.000 -0.382 0.000 1.198 203 F CB 0.315 39.217 39.000 -0.163 0.000 1.424 203 F HN -0.053 nan 8.300 nan 0.000 0.517 204 P HA 0.200 nan 4.420 nan 0.000 0.238 204 P C 0.437 177.374 177.300 -0.605 0.000 1.794 204 P CA 0.264 62.378 63.100 -1.643 0.000 1.088 204 P CB 0.662 31.647 31.700 -1.191 0.000 1.923 205 G N 1.579 110.242 108.800 -0.227 0.000 2.451 205 G HA2 0.200 4.159 3.960 -0.001 0.000 0.303 205 G HA3 0.200 4.159 3.960 -0.001 0.000 0.303 205 G C 0.358 175.423 174.900 0.275 0.000 1.166 205 G CA -0.455 44.690 45.100 0.075 0.000 0.884 205 G HN 0.161 nan 8.290 nan 0.000 0.514 206 D N -0.755 119.722 120.400 0.128 0.000 2.277 206 D HA 0.057 4.697 4.640 -0.001 0.000 0.209 206 D C 0.994 177.329 176.300 0.059 0.000 0.970 206 D CA 0.963 55.030 54.000 0.111 0.000 0.874 206 D CB 0.465 41.303 40.800 0.064 0.000 0.982 206 D HN 0.387 nan 8.370 nan 0.000 0.504 207 S N -0.430 115.281 115.700 0.020 0.000 2.618 207 S HA 0.269 4.738 4.470 -0.001 0.000 0.277 207 S C 0.756 175.334 174.600 -0.037 0.000 1.138 207 S CA -0.875 57.318 58.200 -0.013 0.000 0.844 207 S CB 2.535 65.713 63.200 -0.037 0.000 1.127 207 S HN -0.109 nan 8.310 nan 0.000 0.474 208 E N 0.134 120.311 120.200 -0.038 0.000 2.086 208 E HA -0.216 4.133 4.350 -0.001 0.000 0.200 208 E C 1.508 178.024 176.600 -0.139 0.000 1.012 208 E CA 1.446 57.811 56.400 -0.058 0.000 0.812 208 E CB -0.364 29.317 29.700 -0.032 0.000 0.743 208 E HN 0.525 nan 8.360 nan 0.000 0.453 209 I N 1.804 122.267 120.570 -0.178 0.000 2.286 209 I HA -0.229 3.941 4.170 -0.001 0.000 0.248 209 I C 1.945 177.772 176.117 -0.484 0.000 1.115 209 I CA 1.590 62.677 61.300 -0.355 0.000 1.392 209 I CB -0.162 37.639 38.000 -0.332 0.000 1.065 209 I HN -0.017 nan 8.210 nan 0.000 0.418 210 D N -0.976 119.259 120.400 -0.276 0.000 2.224 210 D HA -0.228 4.411 4.640 -0.001 0.000 0.205 210 D C 2.121 178.318 176.300 -0.172 0.000 0.965 210 D CA 0.694 54.570 54.000 -0.207 0.000 0.852 210 D CB -0.019 40.731 40.800 -0.084 0.000 0.947 210 D HN 0.242 nan 8.370 nan 0.000 0.494 211 Q N 0.125 119.840 119.800 -0.142 0.000 2.096 211 Q HA -0.093 4.246 4.340 -0.001 0.000 0.204 211 Q C 2.076 177.927 176.000 -0.248 0.000 0.982 211 Q CA 1.298 57.030 55.803 -0.118 0.000 0.850 211 Q CB -0.463 28.251 28.738 -0.040 0.000 0.901 211 Q HN 0.416 nan 8.270 nan 0.000 0.422 212 L N -0.942 120.067 121.223 -0.355 0.000 2.056 212 L HA -0.117 4.223 4.340 -0.001 0.000 0.207 212 L C 1.859 178.364 176.870 -0.608 0.000 1.078 212 L CA 0.735 55.225 54.840 -0.583 0.000 0.749 212 L CB -0.283 41.368 42.059 -0.680 0.000 0.901 212 L HN 0.266 nan 8.230 nan 0.000 0.433 213 F N 0.049 119.676 119.950 -0.539 0.000 2.259 213 F HA -0.090 4.437 4.527 0.000 0.000 0.298 213 F C 2.620 178.131 175.800 -0.482 0.000 1.088 213 F CA 0.803 58.539 58.000 -0.441 0.000 1.358 213 F CB -0.939 37.981 39.000 -0.134 0.000 1.040 213 F HN -0.001 nan 8.300 nan 0.000 0.505 214 R N 0.097 120.484 120.500 -0.189 0.000 2.115 214 R HA -0.101 4.238 4.340 -0.001 0.000 0.230 214 R C 2.240 178.365 176.300 -0.291 0.000 1.111 214 R CA 1.076 57.061 56.100 -0.191 0.000 0.976 214 R CB -0.367 29.878 30.300 -0.092 0.000 0.870 214 R HN 0.242 nan 8.270 nan 0.000 0.445 215 I N -0.353 119.906 120.570 -0.520 0.000 2.202 215 I HA -0.244 3.925 4.170 -0.001 0.000 0.242 215 I C 1.484 177.581 176.117 -0.033 0.000 1.091 215 I CA 0.990 61.873 61.300 -0.695 0.000 1.368 215 I CB -0.183 37.502 38.000 -0.525 0.000 1.058 215 I HN 0.061 nan 8.210 nan 0.000 0.410 216 F N 1.094 121.000 119.950 -0.074 0.000 2.216 216 F HA -0.139 4.388 4.527 -0.000 0.000 0.300 216 F C 2.608 178.320 175.800 -0.148 0.000 1.085 216 F CA 1.114 59.133 58.000 0.031 0.000 1.326 216 F CB -1.187 37.876 39.000 0.106 0.000 1.027 216 F HN 0.006 nan 8.300 nan 0.000 0.497 217 R N -0.707 119.608 120.500 -0.310 0.000 2.115 217 R HA -0.082 4.258 4.340 -0.001 0.000 0.230 217 R C 2.051 178.268 176.300 -0.137 0.000 1.111 217 R CA 1.684 57.477 56.100 -0.511 0.000 0.976 217 R CB -0.391 29.464 30.300 -0.742 0.000 0.870 217 R HN 0.188 nan 8.270 nan 0.000 0.445 218 T N 0.494 115.047 114.554 -0.003 0.000 2.939 218 T HA 0.089 4.439 4.350 -0.001 0.000 0.254 218 T C 1.575 176.358 174.700 0.138 0.000 1.041 218 T CA 0.662 62.812 62.100 0.083 0.000 1.142 218 T CB 0.197 69.209 68.868 0.241 0.000 0.874 218 T HN 0.107 nan 8.240 nan 0.000 0.452 219 L N 0.304 121.650 121.223 0.205 0.000 2.554 219 L HA 0.365 4.705 4.340 -0.001 0.000 0.225 219 L C 1.147 178.211 176.870 0.323 0.000 1.104 219 L CA -0.180 54.807 54.840 0.244 0.000 0.866 219 L CB -0.404 41.731 42.059 0.127 0.000 1.047 219 L HN 0.423 nan 8.230 nan 0.000 0.468 220 G N 0.618 109.607 108.800 0.316 0.000 2.721 220 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.686 220 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.686 220 G C -0.216 174.817 174.900 0.222 0.000 1.236 220 G CA -0.745 44.527 45.100 0.286 0.000 0.786 220 G HN -0.027 nan 8.290 nan 0.000 0.616 221 T N 4.814 119.385 114.554 0.029 0.000 2.902 221 T HA 0.467 4.816 4.350 -0.001 0.000 0.301 221 T C -1.268 173.199 174.700 -0.389 0.000 1.012 221 T CA 0.342 62.170 62.100 -0.453 0.000 1.151 221 T CB 1.132 69.803 68.868 -0.328 0.000 0.946 221 T HN 0.664 nan 8.240 nan 0.000 0.542 222 P HA 0.399 nan 4.420 nan 0.000 0.277 222 P C -0.990 176.184 177.300 -0.209 0.000 1.240 222 P CA -0.511 62.320 63.100 -0.448 0.000 0.798 222 P CB 0.906 32.185 31.700 -0.702 0.000 0.979 223 D N -1.451 118.900 120.400 -0.082 0.000 2.636 223 D HA 0.162 4.802 4.640 -0.001 0.000 0.275 223 D C 0.707 176.983 176.300 -0.039 0.000 1.130 223 D CA -0.640 53.320 54.000 -0.066 0.000 1.031 223 D CB 0.296 41.076 40.800 -0.033 0.000 1.451 223 D HN 0.125 nan 8.370 nan 0.000 0.505 224 E N -0.485 119.677 120.200 -0.064 0.000 2.333 224 E HA -0.055 4.295 4.350 -0.001 0.000 0.198 224 E C 1.805 178.411 176.600 0.009 0.000 1.007 224 E CA 0.560 56.930 56.400 -0.050 0.000 0.845 224 E CB 0.056 29.711 29.700 -0.076 0.000 0.766 224 E HN 0.360 nan 8.360 nan 0.000 0.507 225 V N 0.530 120.454 119.914 0.018 0.000 2.273 225 V HA -0.186 3.934 4.120 -0.001 0.000 0.242 225 V C 2.516 178.642 176.094 0.055 0.000 1.035 225 V CA 1.063 63.381 62.300 0.030 0.000 1.013 225 V CB -0.537 31.299 31.823 0.022 0.000 0.652 225 V HN 0.047 nan 8.190 nan 0.000 0.452 226 V N -1.745 118.213 119.914 0.074 0.000 2.252 226 V HA -0.223 3.897 4.120 -0.001 0.000 0.249 226 V C 1.051 177.250 176.094 0.174 0.000 1.056 226 V CA 1.643 64.010 62.300 0.112 0.000 1.022 226 V CB -0.397 31.523 31.823 0.161 0.000 0.641 226 V HN 0.708 nan 8.190 nan 0.000 0.445 227 W N 2.476 123.760 121.300 -0.027 0.000 2.483 227 W HA 0.476 5.136 4.660 -0.001 0.000 0.291 227 W C -3.079 173.407 176.519 -0.055 0.000 0.997 227 W CA -3.703 53.627 57.345 -0.026 0.000 1.591 227 W CB 0.369 29.797 29.460 -0.054 0.000 1.434 227 W HN 0.145 nan 8.180 nan 0.000 0.420 228 P HA 0.198 nan 4.420 nan 0.000 0.261 228 P C 0.844 178.178 177.300 0.056 0.000 1.203 228 P CA 1.824 64.990 63.100 0.111 0.000 0.767 228 P CB 0.507 32.268 31.700 0.102 0.000 0.785 229 G N 1.772 110.494 108.800 -0.130 0.000 2.192 229 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.193 229 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.193 229 G C 0.826 175.413 174.900 -0.521 0.000 0.999 229 G CA 0.093 45.047 45.100 -0.243 0.000 0.659 229 G HN 0.342 nan 8.290 nan 0.000 0.503 230 V N 1.261 120.720 119.914 -0.758 0.000 2.332 230 V HA -0.139 3.980 4.120 -0.001 0.000 0.248 230 V C 3.068 178.568 176.094 -0.989 0.000 1.055 230 V CA 3.102 64.767 62.300 -1.058 0.000 1.038 230 V CB -1.638 29.646 31.823 -0.898 0.000 0.651 230 V HN 0.862 nan 8.190 nan 0.000 0.450 231 T N -2.773 111.205 114.554 -0.960 0.000 2.995 231 T HA -0.075 4.274 4.350 -0.001 0.000 0.269 231 T C 1.827 176.209 174.700 -0.530 0.000 1.091 231 T CA 1.370 62.740 62.100 -1.217 0.000 1.128 231 T CB -0.301 68.180 68.868 -0.645 0.000 0.891 231 T HN 0.403 nan 8.240 nan 0.000 0.492 232 S N 0.775 116.251 115.700 -0.372 0.000 2.489 232 S HA 0.284 4.754 4.470 -0.001 0.000 0.228 232 S C 0.953 175.458 174.600 -0.159 0.000 0.995 232 S CA 0.091 58.171 58.200 -0.199 0.000 0.934 232 S CB -0.395 62.705 63.200 -0.167 0.000 0.771 232 S HN 0.447 nan 8.310 nan 0.000 0.522 233 M N 1.682 121.150 119.600 -0.220 0.000 2.252 233 M HA 0.077 4.556 4.480 -0.001 0.000 0.329 233 M C -1.589 174.698 176.300 -0.021 0.000 1.101 233 M CA -1.452 53.765 55.300 -0.137 0.000 1.117 233 M CB -0.617 31.866 32.600 -0.195 0.000 1.563 233 M HN -0.114 nan 8.290 nan 0.000 0.445 234 P HA -0.147 nan 4.420 nan 0.000 0.216 234 P C 0.264 177.579 177.300 0.025 0.000 1.153 234 P CA 1.446 64.538 63.100 -0.012 0.000 0.858 234 P CB 0.228 31.902 31.700 -0.043 0.000 0.789 235 D N -3.269 117.167 120.400 0.060 0.000 2.340 235 D HA 0.029 4.669 4.640 -0.001 0.000 0.217 235 D C 0.133 176.544 176.300 0.185 0.000 1.081 235 D CA -0.209 53.846 54.000 0.092 0.000 0.842 235 D CB -0.726 40.124 40.800 0.084 0.000 0.934 235 D HN 0.226 nan 8.370 nan 0.000 0.511 236 Y N 1.764 122.103 120.300 0.064 0.000 2.442 236 Y HA 0.132 4.682 4.550 -0.000 0.000 0.330 236 Y C -0.074 175.703 175.900 -0.204 0.000 1.129 236 Y CA 0.058 58.223 58.100 0.108 0.000 1.365 236 Y CB 0.387 38.858 38.460 0.019 0.000 1.233 236 Y HN -0.349 nan 8.280 nan 0.000 0.529 237 K N 8.162 127.668 120.400 -1.489 0.000 2.463 237 K HA 0.273 4.592 4.320 -0.001 0.000 0.255 237 K C -2.170 173.547 176.600 -1.471 0.000 0.942 237 K CA -1.861 53.623 56.287 -1.339 0.000 0.814 237 K CB 1.903 33.725 32.500 -1.130 0.000 1.122 237 K HN 0.359 nan 8.250 nan 0.000 0.425 238 P HA -0.254 nan 4.420 nan 0.000 0.217 238 P C 0.680 177.780 177.300 -0.333 0.000 1.148 238 P CA 1.311 64.166 63.100 -0.409 0.000 0.834 238 P CB 0.171 31.763 31.700 -0.181 0.000 0.783 239 S N -2.604 112.882 115.700 -0.357 0.000 2.660 239 S HA -0.016 4.453 4.470 -0.001 0.000 0.228 239 S C 0.456 174.989 174.600 -0.112 0.000 0.966 239 S CA -0.205 57.872 58.200 -0.205 0.000 0.940 239 S CB -1.268 61.838 63.200 -0.156 0.000 0.773 239 S HN -0.130 nan 8.310 nan 0.000 0.535 240 F N 3.600 123.470 119.950 -0.133 0.000 2.578 240 F HA 0.343 4.869 4.527 -0.001 0.000 0.381 240 F C -1.969 173.650 175.800 -0.302 0.000 1.069 240 F CA -2.723 55.212 58.000 -0.108 0.000 1.231 240 F CB -0.736 38.257 39.000 -0.011 0.000 1.086 240 F HN 0.058 nan 8.300 nan 0.000 0.564 241 P HA -0.032 nan 4.420 nan 0.000 0.265 241 P C -0.525 176.380 177.300 -0.658 0.000 1.187 241 P CA 0.025 62.670 63.100 -0.758 0.000 0.766 241 P CB 0.429 31.165 31.700 -1.608 0.000 0.820 242 K N 3.083 123.172 120.400 -0.519 0.000 2.403 242 K HA 0.144 4.464 4.320 -0.001 0.000 0.235 242 K C -0.433 176.036 176.600 -0.219 0.000 1.142 242 K CA -0.369 55.754 56.287 -0.274 0.000 1.114 242 K CB 0.075 32.478 32.500 -0.163 0.000 1.777 242 K HN 0.449 nan 8.250 nan 0.000 0.424 243 W N 1.183 122.443 121.300 -0.067 0.000 2.170 243 W HA 0.239 4.898 4.660 -0.001 0.000 0.336 243 W C 0.450 176.967 176.519 -0.003 0.000 1.283 243 W CA -0.883 56.448 57.345 -0.024 0.000 1.224 243 W CB 0.657 30.120 29.460 0.005 0.000 1.132 243 W HN 0.336 nan 8.180 nan 0.000 0.571 244 A N 3.409 126.383 122.820 0.257 0.000 2.305 244 A HA 0.462 4.782 4.320 -0.001 0.000 0.322 244 A C 0.175 177.862 177.584 0.172 0.000 1.187 244 A CA -0.879 51.257 52.037 0.165 0.000 0.825 244 A CB 0.481 19.546 19.000 0.109 0.000 1.164 244 A HN 0.671 nan 8.150 nan 0.000 0.498 245 R N 1.771 122.368 120.500 0.162 0.000 2.584 245 R HA -0.071 4.268 4.340 -0.001 0.000 0.315 245 R C 0.535 176.917 176.300 0.136 0.000 0.863 245 R CA 0.952 57.152 56.100 0.167 0.000 1.139 245 R CB 0.003 30.399 30.300 0.161 0.000 0.880 245 R HN 0.850 nan 8.270 nan 0.000 0.413 246 Q N 2.927 122.800 119.800 0.121 0.000 2.256 246 Q HA 0.077 4.416 4.340 -0.001 0.000 0.232 246 Q C -0.811 175.244 176.000 0.091 0.000 0.965 246 Q CA -0.739 55.113 55.803 0.082 0.000 0.908 246 Q CB 1.054 29.814 28.738 0.037 0.000 1.209 246 Q HN 0.657 nan 8.270 nan 0.000 0.489 247 D N 1.429 121.866 120.400 0.062 0.000 2.382 247 D HA -0.043 4.596 4.640 -0.001 0.000 0.259 247 D C -0.135 176.204 176.300 0.065 0.000 1.224 247 D CA 0.006 54.052 54.000 0.077 0.000 0.894 247 D CB 0.133 40.959 40.800 0.044 0.000 1.127 247 D HN 0.626 nan 8.370 nan 0.000 0.487 248 F N 2.605 122.544 119.950 -0.018 0.000 2.202 248 F HA -0.193 4.333 4.527 -0.001 0.000 0.301 248 F C 2.513 178.274 175.800 -0.065 0.000 1.082 248 F CA 1.661 59.635 58.000 -0.043 0.000 1.313 248 F CB -0.034 38.941 39.000 -0.042 0.000 1.024 248 F HN 0.498 nan 8.300 nan 0.000 0.495 249 S N -0.976 114.772 115.700 0.081 0.000 2.474 249 S HA -0.130 4.340 4.470 -0.001 0.000 0.235 249 S C 1.717 176.275 174.600 -0.071 0.000 0.997 249 S CA 0.723 58.926 58.200 0.006 0.000 0.949 249 S CB -0.408 62.807 63.200 0.026 0.000 0.766 249 S HN 0.414 nan 8.310 nan 0.000 0.517 250 K N 0.564 120.910 120.400 -0.090 0.000 2.361 250 K HA 0.233 4.552 4.320 -0.001 0.000 0.196 250 K C 1.590 178.083 176.600 -0.178 0.000 1.039 250 K CA 0.372 56.594 56.287 -0.109 0.000 1.001 250 K CB 0.027 32.484 32.500 -0.071 0.000 0.795 250 K HN 0.244 nan 8.250 nan 0.000 0.495 251 V N 1.218 120.962 119.914 -0.283 0.000 2.407 251 V HA -0.094 4.026 4.120 -0.001 0.000 0.245 251 V C 1.117 176.981 176.094 -0.384 0.000 1.041 251 V CA 1.080 63.145 62.300 -0.392 0.000 1.040 251 V CB 0.357 31.796 31.823 -0.641 0.000 0.671 251 V HN 0.112 nan 8.190 nan 0.000 0.455 252 V N -2.938 116.756 119.914 -0.367 0.000 2.320 252 V HA 0.425 4.544 4.120 -0.001 0.000 0.257 252 V C -1.893 174.087 176.094 -0.189 0.000 0.996 252 V CA -1.523 60.599 62.300 -0.297 0.000 0.928 252 V CB 0.417 32.026 31.823 -0.355 0.000 1.169 252 V HN 0.193 nan 8.190 nan 0.000 0.475 253 P HA -0.048 nan 4.420 nan 0.000 0.215 253 P C -1.319 175.935 177.300 -0.076 0.000 1.163 253 P CA 1.933 64.975 63.100 -0.098 0.000 0.894 253 P CB -1.002 30.645 31.700 -0.088 0.000 0.791 254 P HA 0.077 nan 4.420 nan 0.000 0.258 254 P C -0.345 176.939 177.300 -0.027 0.000 1.319 254 P CA 0.457 63.528 63.100 -0.049 0.000 0.785 254 P CB -0.177 31.491 31.700 -0.052 0.000 1.252 255 L N 1.385 122.585 121.223 -0.038 0.000 2.341 255 L HA 0.336 4.675 4.340 -0.001 0.000 0.278 255 L C 0.241 177.125 176.870 0.023 0.000 1.005 255 L CA -1.063 53.771 54.840 -0.009 0.000 0.818 255 L CB 1.186 43.187 42.059 -0.097 0.000 1.259 255 L HN -0.127 nan 8.230 nan 0.000 0.418 256 D N 1.870 122.316 120.400 0.078 0.000 2.380 256 D HA 0.005 4.645 4.640 -0.001 0.000 0.254 256 D C 0.662 177.002 176.300 0.066 0.000 1.288 256 D CA -0.132 53.913 54.000 0.075 0.000 1.008 256 D CB 0.614 41.474 40.800 0.101 0.000 1.099 256 D HN 0.437 nan 8.370 nan 0.000 0.537 257 E N -0.875 119.363 120.200 0.063 0.000 2.153 257 E HA -0.116 4.233 4.350 -0.001 0.000 0.194 257 E C 1.295 177.933 176.600 0.064 0.000 0.988 257 E CA 1.058 57.488 56.400 0.050 0.000 0.811 257 E CB -0.116 29.610 29.700 0.044 0.000 0.746 257 E HN 0.386 nan 8.360 nan 0.000 0.466 258 D N -0.932 119.542 120.400 0.123 0.000 2.149 258 D HA -0.054 4.586 4.640 -0.001 0.000 0.201 258 D C 1.919 178.211 176.300 -0.013 0.000 0.972 258 D CA 1.238 55.361 54.000 0.205 0.000 0.835 258 D CB -0.476 40.510 40.800 0.310 0.000 0.966 258 D HN 0.301 nan 8.370 nan 0.000 0.476 259 G N 1.251 109.971 108.800 -0.133 0.000 2.476 259 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.218 259 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.218 259 G C 1.697 176.420 174.900 -0.294 0.000 1.164 259 G CA 0.536 45.291 45.100 -0.576 0.000 0.768 259 G HN 0.246 nan 8.290 nan 0.000 0.560 260 R N 0.095 120.524 120.500 -0.119 0.000 2.119 260 R HA 0.063 4.403 4.340 -0.001 0.000 0.222 260 R C 2.857 179.049 176.300 -0.180 0.000 1.088 260 R CA 1.001 57.079 56.100 -0.037 0.000 0.984 260 R CB -0.484 29.858 30.300 0.071 0.000 0.884 260 R HN 0.406 nan 8.270 nan 0.000 0.447 261 S N 1.436 117.057 115.700 -0.132 0.000 2.353 261 S HA -0.145 4.325 4.470 -0.001 0.000 0.222 261 S C 1.926 176.395 174.600 -0.219 0.000 1.035 261 S CA 1.154 59.291 58.200 -0.105 0.000 1.025 261 S CB -0.148 63.111 63.200 0.099 0.000 0.902 261 S HN 0.222 nan 8.310 nan 0.000 0.440 262 L N 1.497 122.438 121.223 -0.470 0.000 1.994 262 L HA 0.073 4.413 4.340 -0.001 0.000 0.208 262 L C 2.234 178.914 176.870 -0.317 0.000 1.071 262 L CA 1.960 56.407 54.840 -0.656 0.000 0.745 262 L CB -1.076 40.411 42.059 -0.953 0.000 0.892 262 L HN 0.473 nan 8.230 nan 0.000 0.431 263 L N -0.343 120.778 121.223 -0.169 0.000 2.079 263 L HA -0.196 4.143 4.340 -0.001 0.000 0.210 263 L C 2.655 179.458 176.870 -0.111 0.000 1.081 263 L CA 2.277 57.119 54.840 0.003 0.000 0.752 263 L CB -0.983 41.127 42.059 0.085 0.000 0.896 263 L HN 0.620 nan 8.230 nan 0.000 0.433 264 S N -1.800 113.713 115.700 -0.312 0.000 2.428 264 S HA -0.186 4.284 4.470 -0.001 0.000 0.230 264 S C 1.834 176.161 174.600 -0.454 0.000 1.014 264 S CA 0.944 58.855 58.200 -0.481 0.000 0.957 264 S CB -0.554 62.099 63.200 -0.912 0.000 0.784 264 S HN 0.698 nan 8.310 nan 0.000 0.499 265 Q N 0.342 119.849 119.800 -0.488 0.000 2.245 265 Q HA 0.208 4.547 4.340 -0.001 0.000 0.201 265 Q C 2.019 177.732 176.000 -0.477 0.000 0.955 265 Q CA 1.076 56.428 55.803 -0.750 0.000 0.870 265 Q CB -0.335 28.174 28.738 -0.383 0.000 0.945 265 Q HN 0.620 nan 8.270 nan 0.000 0.461 266 M N -0.110 119.337 119.600 -0.256 0.000 2.492 266 M HA -0.037 4.443 4.480 -0.001 0.000 0.262 266 M C 1.008 177.239 176.300 -0.115 0.000 1.090 266 M CA 1.012 56.236 55.300 -0.127 0.000 1.110 266 M CB 0.343 32.895 32.600 -0.080 0.000 1.407 266 M HN 0.134 nan 8.290 nan 0.000 0.470 267 L N -1.257 119.859 121.223 -0.177 0.000 2.769 267 L HA 0.188 4.528 4.340 -0.001 0.000 0.240 267 L C -0.072 176.838 176.870 0.066 0.000 1.163 267 L CA -0.581 54.166 54.840 -0.155 0.000 0.962 267 L CB -0.493 41.387 42.059 -0.297 0.000 1.258 267 L HN 0.115 nan 8.230 nan 0.000 0.513 268 H N -0.221 118.847 119.070 -0.003 0.000 3.140 268 H HA -0.093 4.462 4.556 -0.001 0.000 0.316 268 H C 0.709 176.032 175.328 -0.009 0.000 0.986 268 H CA 0.511 56.544 56.048 -0.026 0.000 1.397 268 H CB 0.354 30.105 29.762 -0.020 0.000 1.377 268 H HN 0.044 nan 8.280 nan 0.000 0.585 269 Y N 0.636 120.975 120.300 0.065 0.000 2.128 269 Y HA -0.200 4.349 4.550 -0.001 0.000 0.284 269 Y C 1.420 176.756 175.900 -0.941 0.000 1.154 269 Y CA 1.702 59.622 58.100 -0.300 0.000 1.149 269 Y CB -0.048 38.306 38.460 -0.176 0.000 0.976 269 Y HN 0.572 nan 8.280 nan 0.000 0.505 270 D N 0.125 120.174 120.400 -0.584 0.000 2.325 270 D HA 0.068 4.707 4.640 -0.001 0.000 0.251 270 D C -2.018 174.102 176.300 -0.300 0.000 1.196 270 D CA -2.269 51.282 54.000 -0.748 0.000 0.866 270 D CB 1.410 41.994 40.800 -0.360 0.000 1.101 270 D HN 0.003 nan 8.370 nan 0.000 0.476 271 P HA -0.065 nan 4.420 nan 0.000 0.219 271 P C 0.988 178.295 177.300 0.011 0.000 1.150 271 P CA 0.634 63.707 63.100 -0.046 0.000 0.814 271 P CB 0.288 32.001 31.700 0.021 0.000 0.787 272 N N -0.306 118.403 118.700 0.016 0.000 2.289 272 N HA -0.116 4.624 4.740 -0.001 0.000 0.184 272 N C 1.222 176.760 175.510 0.046 0.000 1.016 272 N CA 1.039 54.112 53.050 0.039 0.000 0.872 272 N CB -0.062 38.457 38.487 0.053 0.000 0.973 272 N HN 0.258 nan 8.380 nan 0.000 0.433 273 K N 0.461 120.886 120.400 0.043 0.000 2.360 273 K HA 0.103 4.422 4.320 -0.001 0.000 0.196 273 K C 0.576 177.306 176.600 0.218 0.000 1.049 273 K CA -0.258 56.087 56.287 0.098 0.000 1.049 273 K CB 0.778 33.293 32.500 0.025 0.000 0.881 273 K HN 0.070 nan 8.250 nan 0.000 0.542 274 R N 2.150 122.750 120.500 0.167 0.000 2.537 274 R HA 0.047 4.386 4.340 -0.001 0.000 0.281 274 R C 0.196 176.554 176.300 0.097 0.000 0.988 274 R CA 0.020 56.206 56.100 0.143 0.000 1.077 274 R CB 0.094 30.469 30.300 0.125 0.000 0.932 274 R HN 0.100 nan 8.270 nan 0.000 0.409 275 I N 3.612 124.207 120.570 0.042 0.000 2.752 275 I HA -0.092 4.078 4.170 -0.001 0.000 0.287 275 I C 0.445 176.611 176.117 0.081 0.000 1.188 275 I CA 0.500 61.835 61.300 0.058 0.000 1.427 275 I CB 0.717 38.732 38.000 0.024 0.000 1.365 275 I HN 0.839 nan 8.210 nan 0.000 0.585 276 S N 5.759 121.517 115.700 0.097 0.000 2.645 276 S HA 0.408 4.878 4.470 -0.001 0.000 0.266 276 S C 1.041 175.711 174.600 0.116 0.000 1.258 276 S CA -0.176 58.096 58.200 0.119 0.000 0.990 276 S CB 1.601 64.874 63.200 0.121 0.000 0.967 276 S HN 0.799 nan 8.310 nan 0.000 0.556 277 A N 0.795 123.694 122.820 0.132 0.000 1.969 277 A HA -0.036 4.283 4.320 -0.001 0.000 0.218 277 A C 2.186 179.807 177.584 0.062 0.000 1.169 277 A CA 1.560 53.639 52.037 0.071 0.000 0.635 277 A CB -0.833 18.175 19.000 0.012 0.000 0.810 277 A HN 0.909 nan 8.150 nan 0.000 0.445 278 K N -0.471 119.981 120.400 0.087 0.000 2.057 278 K HA -0.051 4.268 4.320 -0.001 0.000 0.206 278 K C 2.133 178.792 176.600 0.097 0.000 1.050 278 K CA 1.123 57.459 56.287 0.080 0.000 0.935 278 K CB -0.242 32.313 32.500 0.090 0.000 0.715 278 K HN 0.403 nan 8.250 nan 0.000 0.439 279 A N 0.638 123.523 122.820 0.109 0.000 1.970 279 A HA 0.034 4.353 4.320 -0.001 0.000 0.216 279 A C 2.195 179.882 177.584 0.172 0.000 1.170 279 A CA 1.365 53.477 52.037 0.125 0.000 0.645 279 A CB -0.464 18.604 19.000 0.113 0.000 0.816 279 A HN 0.401 nan 8.150 nan 0.000 0.447 280 A N 0.017 122.938 122.820 0.168 0.000 1.972 280 A HA -0.048 4.271 4.320 -0.001 0.000 0.219 280 A C 1.998 179.796 177.584 0.356 0.000 1.169 280 A CA 1.374 53.555 52.037 0.240 0.000 0.635 280 A CB -0.590 18.509 19.000 0.166 0.000 0.810 280 A HN 0.477 nan 8.150 nan 0.000 0.446 281 L N -1.167 120.186 121.223 0.217 0.000 2.362 281 L HA -0.111 4.229 4.340 -0.001 0.000 0.219 281 L C 2.526 179.608 176.870 0.354 0.000 1.134 281 L CA 0.720 55.691 54.840 0.219 0.000 0.807 281 L CB -0.254 41.830 42.059 0.041 0.000 0.927 281 L HN 0.436 nan 8.230 nan 0.000 0.447 282 A N -2.468 120.529 122.820 0.294 0.000 2.308 282 A HA -0.009 4.311 4.320 -0.001 0.000 0.217 282 A C 0.826 178.559 177.584 0.249 0.000 1.216 282 A CA -0.221 51.958 52.037 0.236 0.000 0.864 282 A CB -0.451 18.637 19.000 0.146 0.000 0.902 282 A HN 0.264 nan 8.150 nan 0.000 0.499 283 H N 0.893 120.127 119.070 0.273 0.000 2.886 283 H HA 0.078 4.634 4.556 -0.001 0.000 0.329 283 H C -1.647 173.770 175.328 0.149 0.000 1.044 283 H CA -1.100 55.061 56.048 0.188 0.000 1.456 283 H CB 1.171 31.032 29.762 0.166 0.000 1.464 283 H HN 0.030 nan 8.280 nan 0.000 0.573 284 P HA -0.218 nan 4.420 nan 0.000 0.217 284 P C 1.440 178.800 177.300 0.100 0.000 1.148 284 P CA 1.008 64.107 63.100 -0.000 0.000 0.834 284 P CB -0.224 31.419 31.700 -0.095 0.000 0.783 285 F N -0.684 119.315 119.950 0.083 0.000 2.225 285 F HA -0.187 4.340 4.527 -0.001 0.000 0.302 285 F C 1.313 176.869 175.800 -0.406 0.000 1.068 285 F CA 1.448 59.317 58.000 -0.218 0.000 1.327 285 F CB -0.582 38.147 39.000 -0.451 0.000 1.043 285 F HN -0.167 nan 8.300 nan 0.000 0.506 286 F N -0.267 119.669 119.950 -0.024 0.000 2.641 286 F HA 0.166 4.692 4.527 -0.001 0.000 0.302 286 F C 2.103 177.730 175.800 -0.288 0.000 1.098 286 F CA -0.074 57.765 58.000 -0.267 0.000 1.318 286 F CB -1.016 37.883 39.000 -0.169 0.000 1.035 286 F HN 0.068 nan 8.300 nan 0.000 0.551 287 Q N 1.217 120.976 119.800 -0.068 0.000 2.124 287 Q HA -0.184 4.155 4.340 -0.001 0.000 0.202 287 Q C 0.709 176.640 176.000 -0.115 0.000 0.977 287 Q CA 1.979 57.742 55.803 -0.067 0.000 0.850 287 Q CB -0.027 28.683 28.738 -0.047 0.000 0.901 287 Q HN 0.454 nan 8.270 nan 0.000 0.429 288 D N -0.085 120.218 120.400 -0.161 0.000 2.463 288 D HA 0.045 4.685 4.640 -0.001 0.000 0.224 288 D C 0.291 176.478 176.300 -0.188 0.000 1.174 288 D CA -0.294 53.614 54.000 -0.153 0.000 0.829 288 D CB -0.078 40.642 40.800 -0.133 0.000 0.993 288 D HN 0.014 nan 8.370 nan 0.000 0.497 289 V N 1.553 121.316 119.914 -0.251 0.000 2.763 289 V HA 0.290 4.409 4.120 -0.001 0.000 0.306 289 V C 0.535 176.510 176.094 -0.198 0.000 1.059 289 V CA 0.894 63.030 62.300 -0.275 0.000 1.138 289 V CB 0.801 32.319 31.823 -0.508 0.000 0.940 289 V HN 0.605 nan 8.190 nan 0.000 0.489 290 T N 3.163 117.639 114.554 -0.129 0.000 2.604 290 T HA 0.484 4.834 4.350 -0.001 0.000 0.267 290 T C -0.450 174.230 174.700 -0.033 0.000 0.923 290 T CA -0.763 61.292 62.100 -0.074 0.000 1.077 290 T CB 1.399 70.232 68.868 -0.058 0.000 1.392 290 T HN 0.601 nan 8.240 nan 0.000 0.531 291 K N 2.221 122.614 120.400 -0.012 0.000 2.679 291 K HA 0.421 4.740 4.320 -0.001 0.000 0.188 291 K C -2.568 174.033 176.600 0.001 0.000 1.055 291 K CA -1.628 54.666 56.287 0.012 0.000 1.006 291 K CB 0.387 32.907 32.500 0.034 0.000 1.317 291 K HN 0.449 nan 8.250 nan 0.000 0.584 292 P HA 0.080 nan 4.420 nan 0.000 0.276 292 P C -0.568 176.725 177.300 -0.011 0.000 1.252 292 P CA -0.693 62.396 63.100 -0.019 0.000 0.802 292 P CB 1.150 32.829 31.700 -0.035 0.000 1.035 293 V N -0.535 119.386 119.914 0.011 0.000 2.472 293 V HA 0.599 4.719 4.120 -0.001 0.000 0.290 293 V C -2.369 173.754 176.094 0.048 0.000 1.037 293 V CA -2.052 60.265 62.300 0.027 0.000 0.908 293 V CB 0.812 32.657 31.823 0.036 0.000 0.985 293 V HN 0.489 nan 8.190 nan 0.000 0.454 294 P HA 0.280 nan 4.420 nan 0.000 0.277 294 P C -1.230 176.192 177.300 0.203 0.000 1.240 294 P CA 0.023 63.190 63.100 0.111 0.000 0.798 294 P CB 0.546 32.168 31.700 -0.129 0.000 0.979 295 H N 0.793 119.991 119.070 0.214 0.000 2.517 295 H HA 0.665 5.220 4.556 -0.001 0.000 0.317 295 H C -0.308 175.190 175.328 0.283 0.000 1.080 295 H CA -0.038 56.120 56.048 0.184 0.000 1.301 295 H CB 0.254 30.090 29.762 0.123 0.000 1.425 295 H HN 0.508 nan 8.280 nan 0.000 0.471 296 L N 0.000 121.044 121.223 -0.298 0.000 2.949 296 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 296 L CA 0.000 nan 54.840 nan 0.000 0.813 296 L CB 0.000 nan 42.059 nan 0.000 0.961 296 L HN 0.000 nan 8.230 nan 0.000 0.502