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 3f1f_1_G DATA FIRST_RESID 2 DATA SEQUENCE PLDLALKRKY YEEVRPELIR RFGYQNVWEV PRLEKVVINQ GLGEAKEDAR DATA SEQUENCE ILEKAAQELA LITGQKPAVT RAKKSISNFK LRKGMPIGLR VTLRRDRMWI DATA SEQUENCE FLEKLLNVAL PRIRDFRGLN PNSFDGRGNY NLGLREQLIF PEITYDMVDA DATA SEQUENCE LRGMDIAVVT TAETDEEARA LLELLGFPFR K 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.317 177.300 0.028 0.000 1.155 2 P CA 0.000 63.117 63.100 0.028 0.000 0.800 2 P CB 0.000 31.724 31.700 0.040 0.000 0.726 3 L N 2.597 123.832 121.223 0.018 0.000 2.617 3 L HA 0.406 4.746 4.340 0.000 0.000 0.282 3 L C 0.173 177.021 176.870 -0.037 0.000 1.174 3 L CA 0.982 55.824 54.840 0.003 0.000 1.016 3 L CB -1.014 41.044 42.059 -0.002 0.000 1.337 3 L HN 0.435 nan 8.230 nan 0.000 0.460 4 D N 2.405 122.780 120.400 -0.042 0.000 2.905 4 D HA 0.453 5.093 4.640 0.000 0.000 0.247 4 D C -1.327 174.948 176.300 -0.043 0.000 0.976 4 D CA -0.747 53.210 54.000 -0.071 0.000 0.824 4 D CB -0.025 40.741 40.800 -0.058 0.000 3.104 4 D HN 0.212 nan 8.370 nan 0.000 0.473 5 L N 0.558 121.745 121.223 -0.060 0.000 3.028 5 L HA 0.558 4.898 4.340 0.000 0.000 0.244 5 L C 1.158 178.007 176.870 -0.034 0.000 0.986 5 L CA -0.422 54.403 54.840 -0.025 0.000 1.031 5 L CB 1.003 43.074 42.059 0.019 0.000 1.502 5 L HN 0.796 nan 8.230 nan 0.000 0.414 6 A N 1.228 124.045 122.820 -0.006 0.000 1.848 6 A HA -0.207 4.113 4.320 0.000 0.000 0.217 6 A C 1.723 179.311 177.584 0.007 0.000 1.220 6 A CA 2.469 54.507 52.037 0.002 0.000 0.645 6 A CB -0.714 18.295 19.000 0.016 0.000 0.842 6 A HN 0.684 nan 8.150 nan 0.000 0.451 7 L N -0.750 120.500 121.223 0.044 0.000 2.079 7 L HA -0.224 4.116 4.340 0.000 0.000 0.210 7 L C 2.655 179.483 176.870 -0.070 0.000 1.081 7 L CA 2.187 57.078 54.840 0.086 0.000 0.752 7 L CB -0.314 41.875 42.059 0.216 0.000 0.896 7 L HN 0.580 nan 8.230 nan 0.000 0.433 8 K N -0.132 120.146 120.400 -0.203 0.000 2.015 8 K HA -0.269 4.051 4.320 0.000 0.000 0.216 8 K C 2.182 178.625 176.600 -0.262 0.000 1.052 8 K CA 2.057 57.991 56.287 -0.587 0.000 0.937 8 K CB -0.073 32.189 32.500 -0.397 0.000 0.719 8 K HN 0.296 nan 8.250 nan 0.000 0.446 9 R N 0.338 120.760 120.500 -0.130 0.000 2.090 9 R HA -0.039 4.301 4.340 0.000 0.000 0.228 9 R C 2.321 178.652 176.300 0.052 0.000 1.110 9 R CA 1.200 57.277 56.100 -0.039 0.000 0.973 9 R CB -0.105 30.144 30.300 -0.084 0.000 0.869 9 R HN 0.170 nan 8.270 nan 0.000 0.440 10 K N 0.124 120.546 120.400 0.037 0.000 2.077 10 K HA -0.282 4.038 4.320 0.000 0.000 0.213 10 K C 2.029 178.709 176.600 0.133 0.000 1.051 10 K CA 2.058 58.393 56.287 0.080 0.000 0.929 10 K CB -0.451 32.109 32.500 0.100 0.000 0.715 10 K HN 0.168 nan 8.250 nan 0.000 0.451 11 Y N 0.853 121.133 120.300 -0.034 0.000 2.097 11 Y HA -0.284 4.266 4.550 0.000 0.000 0.282 11 Y C 1.867 177.698 175.900 -0.115 0.000 1.152 11 Y CA 1.305 59.353 58.100 -0.087 0.000 1.136 11 Y CB -0.804 37.519 38.460 -0.229 0.000 0.975 11 Y HN 0.053 nan 8.280 nan 0.000 0.498 12 Y N 1.052 121.150 120.300 -0.336 0.000 2.090 12 Y HA -0.146 4.404 4.550 0.000 0.000 0.274 12 Y C 2.163 177.936 175.900 -0.211 0.000 1.110 12 Y CA 1.761 59.621 58.100 -0.400 0.000 1.092 12 Y CB -1.124 37.145 38.460 -0.318 0.000 0.992 12 Y HN 0.266 nan 8.280 nan 0.000 0.479 13 E N 0.360 120.594 120.200 0.058 0.000 2.424 13 E HA 0.025 4.375 4.350 0.000 0.000 0.237 13 E C 0.373 176.982 176.600 0.016 0.000 1.381 13 E CA 0.330 56.737 56.400 0.013 0.000 1.587 13 E CB 0.147 29.844 29.700 -0.005 0.000 1.398 13 E HN 0.435 nan 8.360 nan 0.000 0.439 14 E N -0.266 119.947 120.200 0.023 0.000 2.384 14 E HA -0.053 4.297 4.350 0.000 0.000 0.274 14 E C 1.391 178.027 176.600 0.059 0.000 1.095 14 E CA 0.653 57.077 56.400 0.039 0.000 1.979 14 E CB -0.170 29.562 29.700 0.054 0.000 2.946 14 E HN 0.171 nan 8.360 nan 0.000 1.059 15 V N 3.208 123.185 119.914 0.105 0.000 2.221 15 V HA -0.212 3.908 4.120 0.000 0.000 0.242 15 V C 2.674 178.850 176.094 0.137 0.000 1.041 15 V CA 2.573 64.970 62.300 0.162 0.000 0.995 15 V CB -0.836 31.164 31.823 0.296 0.000 0.635 15 V HN 0.245 nan 8.190 nan 0.000 0.448 16 R N 2.168 122.718 120.500 0.083 0.000 2.191 16 R HA -0.221 4.119 4.340 0.000 0.000 0.248 16 R C -0.069 176.245 176.300 0.024 0.000 1.127 16 R CA 3.021 59.101 56.100 -0.032 0.000 0.943 16 R CB -2.218 27.854 30.300 -0.379 0.000 0.891 16 R HN 0.479 nan 8.270 nan 0.000 0.439 17 P HA -0.102 nan 4.420 nan 0.000 0.218 17 P C 0.589 177.907 177.300 0.029 0.000 1.149 17 P CA 1.412 64.518 63.100 0.011 0.000 0.817 17 P CB -0.023 31.674 31.700 -0.004 0.000 0.785 18 E N -0.095 120.126 120.200 0.035 0.000 2.150 18 E HA -0.048 4.302 4.350 0.000 0.000 0.193 18 E C 2.178 178.783 176.600 0.009 0.000 0.985 18 E CA 0.592 57.000 56.400 0.013 0.000 0.814 18 E CB -1.166 28.545 29.700 0.018 0.000 0.752 18 E HN 0.271 nan 8.360 nan 0.000 0.466 19 L N 0.377 121.663 121.223 0.104 0.000 2.083 19 L HA -0.157 4.183 4.340 0.000 0.000 0.209 19 L C 1.908 178.894 176.870 0.194 0.000 1.083 19 L CA 0.596 55.569 54.840 0.223 0.000 0.752 19 L CB -0.515 41.798 42.059 0.424 0.000 0.899 19 L HN 0.195 nan 8.230 nan 0.000 0.433 20 I N -0.549 120.113 120.570 0.153 0.000 2.361 20 I HA -0.244 3.926 4.170 0.000 0.000 0.251 20 I C 2.582 178.678 176.117 -0.035 0.000 1.133 20 I CA 1.301 62.653 61.300 0.087 0.000 1.413 20 I CB -1.349 36.701 38.000 0.082 0.000 1.073 20 I HN 0.374 nan 8.210 nan 0.000 0.424 21 R N 1.617 122.082 120.500 -0.058 0.000 2.082 21 R HA -0.125 4.215 4.340 0.000 0.000 0.228 21 R C 2.607 178.792 176.300 -0.192 0.000 1.140 21 R CA 1.488 57.527 56.100 -0.103 0.000 0.920 21 R CB -0.086 30.160 30.300 -0.089 0.000 0.828 21 R HN 0.247 nan 8.270 nan 0.000 0.430 22 R N -0.804 119.505 120.500 -0.319 0.000 2.094 22 R HA -0.162 4.178 4.340 0.000 0.000 0.239 22 R C 2.195 178.124 176.300 -0.620 0.000 1.137 22 R CA 2.259 58.018 56.100 -0.568 0.000 0.943 22 R CB -0.316 29.418 30.300 -0.944 0.000 0.850 22 R HN 0.300 nan 8.270 nan 0.000 0.433 23 F N -1.118 118.703 119.950 -0.216 0.000 2.419 23 F HA 0.321 4.848 4.527 0.000 0.000 0.283 23 F C 1.200 176.702 175.800 -0.496 0.000 1.044 23 F CA 0.152 57.918 58.000 -0.390 0.000 1.376 23 F CB -0.223 38.426 39.000 -0.586 0.000 1.131 23 F HN 0.132 nan 8.300 nan 0.000 0.585 24 G N 1.356 109.948 108.800 -0.347 0.000 2.920 24 G HA2 -0.264 3.696 3.960 0.000 0.000 0.210 24 G HA3 -0.264 3.696 3.960 0.000 0.000 0.210 24 G C -0.739 173.987 174.900 -0.291 0.000 0.806 24 G CA -0.368 44.594 45.100 -0.230 0.000 0.853 24 G HN 0.292 nan 8.290 nan 0.000 0.333 25 Y N 0.554 120.898 120.300 0.073 0.000 2.707 25 Y HA 0.593 5.143 4.550 0.000 0.000 0.409 25 Y C 1.814 177.735 175.900 0.036 0.000 1.343 25 Y CA 0.230 58.362 58.100 0.053 0.000 1.663 25 Y CB 0.243 38.731 38.460 0.046 0.000 1.678 25 Y HN 0.522 nan 8.280 nan 0.000 0.687 26 Q N 0.145 120.089 119.800 0.240 0.000 2.517 26 Q HA 0.096 4.436 4.340 0.000 0.000 0.188 26 Q C -0.073 175.994 176.000 0.112 0.000 0.736 26 Q CA -0.091 55.792 55.803 0.133 0.000 0.834 26 Q CB 0.193 28.997 28.738 0.110 0.000 1.198 26 Q HN 0.703 nan 8.270 nan 0.000 0.596 27 N N 0.251 119.019 118.700 0.114 0.000 2.515 27 N HA 0.073 4.813 4.740 0.000 0.000 0.279 27 N C 1.070 176.587 175.510 0.012 0.000 1.164 27 N CA -0.055 53.052 53.050 0.094 0.000 0.982 27 N CB 1.594 40.178 38.487 0.162 0.000 1.170 27 N HN 0.065 nan 8.380 nan 0.000 0.474 28 V N 2.029 121.876 119.914 -0.111 0.000 2.867 28 V HA -0.159 3.961 4.120 0.000 0.000 0.260 28 V C 0.742 176.549 176.094 -0.478 0.000 1.099 28 V CA 1.210 63.299 62.300 -0.351 0.000 1.122 28 V CB -0.783 30.706 31.823 -0.557 0.000 0.708 28 V HN 0.717 nan 8.190 nan 0.000 0.490 29 W N -0.108 121.166 121.300 -0.043 0.000 3.325 29 W HA 0.301 4.961 4.660 0.000 0.000 0.370 29 W C 1.779 178.230 176.519 -0.112 0.000 1.169 29 W CA -0.332 56.978 57.345 -0.058 0.000 1.874 29 W CB -0.091 29.354 29.460 -0.026 0.000 1.076 29 W HN 0.220 nan 8.180 nan 0.000 0.684 30 E N -0.054 120.112 120.200 -0.056 0.000 2.431 30 E HA 0.014 4.364 4.350 0.000 0.000 0.200 30 E C 0.543 176.694 176.600 -0.749 0.000 0.995 30 E CA -0.060 56.190 56.400 -0.250 0.000 0.915 30 E CB 0.687 30.320 29.700 -0.112 0.000 0.930 30 E HN -0.129 nan 8.360 nan 0.000 0.496 31 V N 3.607 123.140 119.914 -0.636 0.000 2.446 31 V HA 0.089 4.209 4.120 0.000 0.000 0.276 31 V C -2.403 173.536 176.094 -0.258 0.000 1.030 31 V CA -2.018 59.917 62.300 -0.608 0.000 1.033 31 V CB 0.610 32.283 31.823 -0.251 0.000 0.993 31 V HN -0.042 nan 8.190 nan 0.000 0.477 32 P HA 0.091 nan 4.420 nan 0.000 0.258 32 P C -0.971 176.337 177.300 0.014 0.000 1.172 32 P CA 0.362 63.414 63.100 -0.081 0.000 0.762 32 P CB 0.205 31.861 31.700 -0.073 0.000 0.764 33 R N 3.195 123.708 120.500 0.021 0.000 2.294 33 R HA 0.386 4.726 4.340 0.000 0.000 0.319 33 R C -0.309 175.953 176.300 -0.063 0.000 0.984 33 R CA -0.818 55.311 56.100 0.048 0.000 0.861 33 R CB 0.548 30.942 30.300 0.156 0.000 1.104 33 R HN 0.407 nan 8.270 nan 0.000 0.451 34 L N 4.353 125.466 121.223 -0.183 0.000 2.361 34 L HA 0.156 4.496 4.340 0.000 0.000 0.278 34 L C -0.023 176.752 176.870 -0.158 0.000 1.113 34 L CA 0.545 55.264 54.840 -0.202 0.000 0.849 34 L CB 0.578 42.454 42.059 -0.304 0.000 1.155 34 L HN 0.857 nan 8.230 nan 0.000 0.452 35 E N 3.181 123.301 120.200 -0.133 0.000 2.713 35 E HA 0.216 4.566 4.350 0.000 0.000 0.199 35 E C -0.438 176.110 176.600 -0.087 0.000 0.940 35 E CA -0.327 56.027 56.400 -0.077 0.000 1.310 35 E CB 0.042 29.755 29.700 0.021 0.000 1.129 35 E HN 0.398 nan 8.360 nan 0.000 0.557 36 K N 0.597 120.931 120.400 -0.110 0.000 2.579 36 K HA 0.564 4.884 4.320 0.000 0.000 0.257 36 K C -1.990 174.564 176.600 -0.078 0.000 0.950 36 K CA -0.697 55.541 56.287 -0.083 0.000 0.862 36 K CB 2.020 34.493 32.500 -0.044 0.000 1.317 36 K HN -0.015 nan 8.250 nan 0.000 0.436 37 V N 3.806 123.667 119.914 -0.089 0.000 2.808 37 V HA 0.557 4.677 4.120 0.000 0.000 0.308 37 V C -1.262 174.772 176.094 -0.099 0.000 1.099 37 V CA -0.735 61.523 62.300 -0.070 0.000 0.920 37 V CB 2.229 34.007 31.823 -0.076 0.000 1.014 37 V HN 0.543 nan 8.190 nan 0.000 0.425 38 V N 5.528 125.397 119.914 -0.076 0.000 2.623 38 V HA 0.546 4.666 4.120 0.000 0.000 0.304 38 V C -0.098 175.946 176.094 -0.084 0.000 1.054 38 V CA -0.464 61.782 62.300 -0.091 0.000 0.882 38 V CB 1.872 33.660 31.823 -0.058 0.000 1.002 38 V HN 0.697 nan 8.190 nan 0.000 0.424 39 I N 3.054 123.552 120.570 -0.121 0.000 3.244 39 I HA 0.515 4.685 4.170 0.000 0.000 0.314 39 I C 0.292 176.383 176.117 -0.043 0.000 1.043 39 I CA -0.396 60.856 61.300 -0.081 0.000 1.099 39 I CB 1.110 39.037 38.000 -0.122 0.000 1.449 39 I HN 0.848 nan 8.210 nan 0.000 0.625 40 N N 0.674 119.364 118.700 -0.016 0.000 3.452 40 N HA 0.116 4.856 4.740 0.000 0.000 0.231 40 N C -2.035 173.474 175.510 -0.001 0.000 1.264 40 N CA -0.539 52.504 53.050 -0.013 0.000 0.928 40 N CB 1.640 40.118 38.487 -0.015 0.000 1.547 40 N HN 0.630 nan 8.380 nan 0.000 0.509 41 Q N 1.411 121.207 119.800 -0.006 0.000 3.021 41 Q HA 0.253 4.593 4.340 0.000 0.000 0.234 41 Q C -0.312 175.679 176.000 -0.015 0.000 0.930 41 Q CA -0.612 55.188 55.803 -0.005 0.000 0.714 41 Q CB 1.650 30.387 28.738 -0.001 0.000 1.325 41 Q HN 0.668 nan 8.270 nan 0.000 0.473 42 G N 2.489 111.278 108.800 -0.017 0.000 2.624 42 G HA2 0.202 4.162 3.960 0.000 0.000 0.292 42 G HA3 0.202 4.162 3.960 0.000 0.000 0.292 42 G C -0.307 174.571 174.900 -0.038 0.000 0.777 42 G CA -0.001 45.084 45.100 -0.024 0.000 1.883 42 G HN 0.277 nan 8.290 nan 0.000 0.505 43 L N 3.071 124.270 121.223 -0.041 0.000 2.360 43 L HA 0.369 4.709 4.340 0.000 0.000 0.265 43 L C 1.453 178.281 176.870 -0.071 0.000 1.066 43 L CA -0.549 54.258 54.840 -0.054 0.000 0.929 43 L CB 1.328 43.362 42.059 -0.041 0.000 1.306 43 L HN 0.396 nan 8.230 nan 0.000 0.434 44 G N 0.999 109.736 108.800 -0.105 0.000 2.956 44 G HA2 -0.055 3.905 3.960 0.000 0.000 0.207 44 G HA3 -0.055 3.905 3.960 0.000 0.000 0.207 44 G C 1.035 175.843 174.900 -0.153 0.000 1.162 44 G CA 0.097 45.114 45.100 -0.138 0.000 0.796 44 G HN 0.629 nan 8.290 nan 0.000 0.527 45 E N 0.844 120.972 120.200 -0.120 0.000 2.024 45 E HA 0.074 4.425 4.350 0.000 0.000 0.190 45 E C 2.441 178.998 176.600 -0.073 0.000 0.974 45 E CA 0.747 57.084 56.400 -0.105 0.000 0.810 45 E CB -0.136 29.513 29.700 -0.084 0.000 0.775 45 E HN 0.272 nan 8.360 nan 0.000 0.453 46 A N 2.195 124.981 122.820 -0.056 0.000 2.276 46 A HA -0.046 4.274 4.320 0.000 0.000 0.212 46 A C 1.917 179.478 177.584 -0.038 0.000 1.230 46 A CA 0.174 52.187 52.037 -0.041 0.000 0.844 46 A CB -0.404 18.576 19.000 -0.032 0.000 0.860 46 A HN 0.051 nan 8.150 nan 0.000 0.486 47 K N 1.235 121.606 120.400 -0.049 0.000 2.160 47 K HA -0.236 4.084 4.320 0.000 0.000 0.206 47 K C 1.127 177.709 176.600 -0.030 0.000 1.047 47 K CA 2.149 58.411 56.287 -0.041 0.000 0.930 47 K CB -0.157 32.310 32.500 -0.055 0.000 0.720 47 K HN 0.685 nan 8.250 nan 0.000 0.450 48 E N 0.481 120.663 120.200 -0.030 0.000 2.016 48 E HA -0.049 4.301 4.350 0.000 0.000 0.190 48 E C 0.110 176.700 176.600 -0.017 0.000 0.985 48 E CA 0.895 57.283 56.400 -0.020 0.000 0.802 48 E CB 0.065 29.754 29.700 -0.020 0.000 0.762 48 E HN 0.380 nan 8.360 nan 0.000 0.448 49 D N -1.035 119.354 120.400 -0.019 0.000 2.252 49 D HA 0.283 4.923 4.640 0.000 0.000 0.245 49 D C -0.078 176.213 176.300 -0.016 0.000 1.009 49 D CA -0.191 53.800 54.000 -0.015 0.000 0.870 49 D CB 1.900 42.691 40.800 -0.015 0.000 1.251 49 D HN 0.064 nan 8.370 nan 0.000 0.460 50 A N 1.988 124.800 122.820 -0.013 0.000 2.206 50 A HA -0.066 4.254 4.320 0.000 0.000 0.211 50 A C 1.916 179.492 177.584 -0.013 0.000 1.158 50 A CA 0.647 52.676 52.037 -0.013 0.000 0.761 50 A CB -0.078 18.915 19.000 -0.010 0.000 0.801 50 A HN 0.441 nan 8.150 nan 0.000 0.473 51 R N -0.098 120.394 120.500 -0.013 0.000 2.064 51 R HA -0.073 4.267 4.340 0.000 0.000 0.228 51 R C 1.640 177.931 176.300 -0.015 0.000 1.144 51 R CA 1.625 57.717 56.100 -0.013 0.000 0.932 51 R CB -0.366 29.926 30.300 -0.013 0.000 0.833 51 R HN 0.447 nan 8.270 nan 0.000 0.429 52 I N 1.353 121.913 120.570 -0.018 0.000 2.756 52 I HA -0.182 3.988 4.170 0.000 0.000 0.262 52 I C 2.178 178.283 176.117 -0.020 0.000 1.225 52 I CA 0.802 62.090 61.300 -0.020 0.000 1.472 52 I CB -1.008 36.977 38.000 -0.024 0.000 1.094 52 I HN 0.204 nan 8.210 nan 0.000 0.454 53 L N 0.917 122.129 121.223 -0.018 0.000 2.209 53 L HA -0.007 4.333 4.340 0.000 0.000 0.207 53 L C 2.268 179.130 176.870 -0.013 0.000 1.094 53 L CA 1.556 56.386 54.840 -0.017 0.000 0.790 53 L CB -0.482 41.567 42.059 -0.017 0.000 0.932 53 L HN 0.134 nan 8.230 nan 0.000 0.447 54 E N -0.408 119.785 120.200 -0.012 0.000 2.028 54 E HA -0.236 4.114 4.350 0.000 0.000 0.190 54 E C 1.974 178.570 176.600 -0.007 0.000 0.984 54 E CA 0.985 57.380 56.400 -0.009 0.000 0.800 54 E CB -0.088 29.607 29.700 -0.009 0.000 0.758 54 E HN 0.180 nan 8.360 nan 0.000 0.448 55 K N 1.424 121.818 120.400 -0.009 0.000 2.113 55 K HA -0.132 4.188 4.320 0.000 0.000 0.208 55 K C 1.723 178.322 176.600 -0.002 0.000 1.047 55 K CA 1.498 57.781 56.287 -0.007 0.000 0.928 55 K CB -0.388 32.105 32.500 -0.012 0.000 0.716 55 K HN 0.113 nan 8.250 nan 0.000 0.446 56 A N -0.217 122.601 122.820 -0.003 0.000 2.066 56 A HA 0.125 4.445 4.320 0.000 0.000 0.218 56 A C 2.219 179.807 177.584 0.007 0.000 1.157 56 A CA 1.538 53.577 52.037 0.003 0.000 0.670 56 A CB -0.599 18.399 19.000 -0.003 0.000 0.804 56 A HN 0.401 nan 8.150 nan 0.000 0.453 57 A N 0.458 123.279 122.820 0.001 0.000 1.861 57 A HA -0.098 4.222 4.320 0.000 0.000 0.212 57 A C 2.192 179.777 177.584 0.001 0.000 1.199 57 A CA 1.398 53.434 52.037 -0.001 0.000 0.613 57 A CB -0.664 18.332 19.000 -0.007 0.000 0.846 57 A HN 0.691 nan 8.150 nan 0.000 0.446 58 Q N -0.485 119.316 119.800 0.002 0.000 2.167 58 Q HA -0.133 4.207 4.340 0.000 0.000 0.202 58 Q C 1.771 177.779 176.000 0.013 0.000 0.970 58 Q CA 1.564 57.370 55.803 0.004 0.000 0.855 58 Q CB -0.370 28.369 28.738 0.002 0.000 0.911 58 Q HN 0.734 nan 8.270 nan 0.000 0.438 59 E N 0.599 120.810 120.200 0.019 0.000 2.051 59 E HA -0.183 4.167 4.350 0.000 0.000 0.192 59 E C 2.041 178.674 176.600 0.054 0.000 0.991 59 E CA 1.066 57.488 56.400 0.036 0.000 0.799 59 E CB -0.077 29.645 29.700 0.036 0.000 0.748 59 E HN 0.394 nan 8.360 nan 0.000 0.449 60 L N 0.804 122.054 121.223 0.046 0.000 2.043 60 L HA -0.199 4.141 4.340 0.000 0.000 0.212 60 L C 2.326 179.206 176.870 0.015 0.000 1.075 60 L CA 2.148 57.015 54.840 0.045 0.000 0.752 60 L CB -1.232 40.840 42.059 0.021 0.000 0.891 60 L HN 0.177 nan 8.230 nan 0.000 0.432 61 A N -0.314 122.509 122.820 0.005 0.000 1.908 61 A HA -0.236 4.084 4.320 0.000 0.000 0.218 61 A C 2.170 179.753 177.584 -0.001 0.000 1.181 61 A CA 1.772 53.804 52.037 -0.008 0.000 0.627 61 A CB -0.606 18.392 19.000 -0.005 0.000 0.818 61 A HN 0.440 nan 8.150 nan 0.000 0.445 62 L N 0.191 121.424 121.223 0.016 0.000 1.994 62 L HA -0.171 4.169 4.340 0.000 0.000 0.208 62 L C 2.607 179.490 176.870 0.022 0.000 1.071 62 L CA 2.075 56.928 54.840 0.022 0.000 0.745 62 L CB -0.754 41.325 42.059 0.033 0.000 0.892 62 L HN 0.665 nan 8.230 nan 0.000 0.431 63 I N -3.866 116.723 120.570 0.033 0.000 2.179 63 I HA -0.277 3.893 4.170 0.000 0.000 0.242 63 I C 2.503 178.650 176.117 0.049 0.000 1.088 63 I CA 2.154 63.449 61.300 -0.008 0.000 1.357 63 I CB -1.223 36.781 38.000 0.007 0.000 1.051 63 I HN 0.265 nan 8.210 nan 0.000 0.409 64 T N -0.088 114.453 114.554 -0.022 0.000 2.904 64 T HA 0.111 4.461 4.350 0.000 0.000 0.267 64 T C 1.653 176.339 174.700 -0.022 0.000 1.059 64 T CA 2.031 64.052 62.100 -0.131 0.000 1.137 64 T CB -0.655 68.062 68.868 -0.251 0.000 0.879 64 T HN 0.883 nan 8.240 nan 0.000 0.467 65 G N 0.403 109.198 108.800 -0.007 0.000 2.225 65 G HA2 -0.251 3.709 3.960 0.000 0.000 0.254 65 G HA3 -0.251 3.709 3.960 0.000 0.000 0.254 65 G C 0.066 174.959 174.900 -0.013 0.000 0.988 65 G CA 0.584 45.685 45.100 0.003 0.000 0.625 65 G HN 0.761 nan 8.290 nan 0.000 0.527 66 Q N 0.170 119.947 119.800 -0.038 0.000 2.195 66 Q HA 0.616 4.957 4.340 0.000 0.000 0.250 66 Q C -0.278 175.699 176.000 -0.038 0.000 0.988 66 Q CA -0.857 54.922 55.803 -0.040 0.000 0.911 66 Q CB 0.708 29.409 28.738 -0.061 0.000 1.258 66 Q HN 0.323 nan 8.270 nan 0.000 0.475 67 K N 3.048 123.430 120.400 -0.031 0.000 2.310 67 K HA 0.279 4.599 4.320 0.000 0.000 0.290 67 K C -2.230 174.351 176.600 -0.033 0.000 1.077 67 K CA -1.322 54.949 56.287 -0.026 0.000 0.922 67 K CB 0.355 32.844 32.500 -0.018 0.000 1.057 67 K HN 0.378 nan 8.250 nan 0.000 0.479 68 P HA 0.049 nan 4.420 nan 0.000 0.272 68 P C -0.958 176.325 177.300 -0.028 0.000 1.223 68 P CA -0.395 62.684 63.100 -0.035 0.000 0.784 68 P CB 1.090 32.773 31.700 -0.027 0.000 0.923 69 A N 1.854 124.656 122.820 -0.030 0.000 2.356 69 A HA 0.626 4.946 4.320 0.000 0.000 0.323 69 A C 0.096 177.667 177.584 -0.021 0.000 1.119 69 A CA -0.700 51.322 52.037 -0.024 0.000 0.790 69 A CB 1.216 20.201 19.000 -0.026 0.000 1.273 69 A HN 0.423 nan 8.150 nan 0.000 0.452 70 V N -1.053 118.851 119.914 -0.018 0.000 2.997 70 V HA 0.876 4.996 4.120 0.000 0.000 0.311 70 V C 0.164 176.249 176.094 -0.016 0.000 1.066 70 V CA -0.169 62.121 62.300 -0.016 0.000 1.039 70 V CB 1.448 33.263 31.823 -0.014 0.000 1.081 70 V HN 1.005 nan 8.190 nan 0.000 0.467 71 T N 2.305 116.850 114.554 -0.015 0.000 3.011 71 T HA 0.458 4.808 4.350 0.000 0.000 0.303 71 T C -0.457 174.236 174.700 -0.012 0.000 0.997 71 T CA -0.658 61.434 62.100 -0.013 0.000 1.007 71 T CB 0.826 69.685 68.868 -0.014 0.000 1.017 71 T HN 0.904 nan 8.240 nan 0.000 0.443 72 R N 2.186 122.680 120.500 -0.009 0.000 2.532 72 R HA 0.772 5.112 4.340 0.000 0.000 0.272 72 R C 0.327 176.624 176.300 -0.005 0.000 1.032 72 R CA -0.782 55.313 56.100 -0.008 0.000 1.089 72 R CB 1.141 31.437 30.300 -0.006 0.000 1.098 72 R HN 0.689 nan 8.270 nan 0.000 0.526 73 A N 1.353 124.171 122.820 -0.003 0.000 2.332 73 A HA 0.146 4.466 4.320 0.000 0.000 0.258 73 A C 0.648 178.233 177.584 0.002 0.000 1.087 73 A CA -0.007 52.030 52.037 0.001 0.000 0.802 73 A CB 0.731 19.733 19.000 0.004 0.000 1.042 73 A HN 0.700 nan 8.150 nan 0.000 0.489 74 K N 0.324 120.726 120.400 0.004 0.000 2.324 74 K HA 0.185 4.505 4.320 0.000 0.000 0.222 74 K C 1.157 177.761 176.600 0.006 0.000 1.107 74 K CA 0.660 56.949 56.287 0.003 0.000 0.873 74 K CB -0.293 32.208 32.500 0.002 0.000 1.270 74 K HN 0.527 nan 8.250 nan 0.000 0.456 75 K N 0.646 121.051 120.400 0.008 0.000 2.958 75 K HA 0.143 4.463 4.320 0.000 0.000 0.358 75 K C -0.200 176.407 176.600 0.012 0.000 0.994 75 K CA 0.389 56.682 56.287 0.009 0.000 1.119 75 K CB -0.666 31.840 32.500 0.011 0.000 0.961 75 K HN 0.171 nan 8.250 nan 0.000 0.529 76 S N -0.172 115.538 115.700 0.015 0.000 2.584 76 S HA 0.394 4.864 4.470 0.000 0.000 0.280 76 S C -1.210 173.405 174.600 0.024 0.000 1.162 76 S CA -0.708 57.503 58.200 0.019 0.000 0.951 76 S CB 1.137 64.346 63.200 0.014 0.000 1.108 76 S HN 0.237 nan 8.310 nan 0.000 0.464 77 I N 3.648 124.241 120.570 0.037 0.000 2.437 77 I HA 0.255 4.425 4.170 0.000 0.000 0.279 77 I C 1.490 177.640 176.117 0.054 0.000 1.028 77 I CA -0.459 60.870 61.300 0.049 0.000 1.142 77 I CB 0.840 38.888 38.000 0.081 0.000 1.266 77 I HN 0.780 nan 8.210 nan 0.000 0.461 78 S N 4.082 119.799 115.700 0.029 0.000 2.406 78 S HA -0.099 4.371 4.470 0.000 0.000 0.228 78 S C 1.230 175.838 174.600 0.014 0.000 1.020 78 S CA 0.708 58.922 58.200 0.023 0.000 0.965 78 S CB -0.130 63.073 63.200 0.005 0.000 0.798 78 S HN 0.587 nan 8.310 nan 0.000 0.488 79 N N 0.922 119.611 118.700 -0.018 0.000 2.289 79 N HA 0.066 4.806 4.740 0.000 0.000 0.184 79 N C -0.056 175.366 175.510 -0.147 0.000 1.016 79 N CA 0.875 53.857 53.050 -0.113 0.000 0.872 79 N CB -0.306 38.087 38.487 -0.157 0.000 0.973 79 N HN 0.440 nan 8.380 nan 0.000 0.433 80 F N 0.299 120.247 119.950 -0.003 0.000 2.733 80 F HA 0.301 4.828 4.527 0.000 0.000 0.380 80 F C -0.204 175.594 175.800 -0.003 0.000 1.324 80 F CA -0.902 57.096 58.000 -0.003 0.000 1.178 80 F CB -0.138 38.860 39.000 -0.003 0.000 1.093 80 F HN -0.204 nan 8.300 nan 0.000 0.512 81 K N 1.185 121.698 120.400 0.187 0.000 3.162 81 K HA -0.168 4.152 4.320 0.000 0.000 0.268 81 K C -0.842 175.799 176.600 0.069 0.000 1.062 81 K CA 0.430 56.781 56.287 0.107 0.000 0.769 81 K CB -1.577 30.986 32.500 0.104 0.000 1.274 81 K HN 0.263 nan 8.250 nan 0.000 0.478 82 L N 0.560 121.822 121.223 0.064 0.000 2.410 82 L HA 0.459 4.799 4.340 0.000 0.000 0.270 82 L C 1.164 178.052 176.870 0.030 0.000 0.983 82 L CA -0.913 53.950 54.840 0.039 0.000 0.822 82 L CB 1.857 43.938 42.059 0.037 0.000 1.285 82 L HN 0.247 nan 8.230 nan 0.000 0.409 83 R N 1.866 122.377 120.500 0.019 0.000 1.836 83 R HA 0.310 4.650 4.340 0.000 0.000 0.128 83 R C 1.344 177.651 176.300 0.011 0.000 2.038 83 R CA -0.475 55.634 56.100 0.015 0.000 1.737 83 R CB -0.099 30.208 30.300 0.012 0.000 1.399 83 R HN 0.267 nan 8.270 nan 0.000 0.485 84 K N 0.286 120.691 120.400 0.007 0.000 1.969 84 K HA -0.041 4.279 4.320 0.000 0.000 0.216 84 K C 1.215 177.817 176.600 0.004 0.000 1.048 84 K CA 2.433 58.723 56.287 0.005 0.000 0.948 84 K CB -0.607 31.895 32.500 0.003 0.000 0.726 84 K HN 0.650 nan 8.250 nan 0.000 0.442 85 G N -2.288 106.514 108.800 0.002 0.000 4.225 85 G HA2 -0.019 3.941 3.960 0.000 0.000 0.177 85 G HA3 -0.019 3.941 3.960 0.000 0.000 0.177 85 G C 0.706 175.604 174.900 -0.002 0.000 0.949 85 G CA 0.349 45.449 45.100 0.000 0.000 0.796 85 G HN 0.175 nan 8.290 nan 0.000 0.504 86 M N 1.394 120.993 119.600 -0.002 0.000 2.345 86 M HA -0.051 4.429 4.480 0.000 0.000 0.253 86 M C -0.534 175.762 176.300 -0.007 0.000 1.068 86 M CA 2.147 57.445 55.300 -0.003 0.000 1.069 86 M CB -2.607 29.992 32.600 -0.002 0.000 1.292 86 M HN 0.194 nan 8.290 nan 0.000 0.430 87 P HA 0.289 nan 4.420 nan 0.000 0.317 87 P C -0.400 176.891 177.300 -0.015 0.000 1.427 87 P CA 0.287 63.379 63.100 -0.013 0.000 0.820 87 P CB 0.239 31.930 31.700 -0.014 0.000 1.894 88 I N -3.532 117.027 120.570 -0.019 0.000 2.763 88 I HA 0.621 4.791 4.170 0.000 0.000 0.292 88 I C -1.643 174.461 176.117 -0.022 0.000 1.610 88 I CA -0.268 61.020 61.300 -0.020 0.000 1.002 88 I CB 1.508 39.496 38.000 -0.021 0.000 1.416 88 I HN 0.370 nan 8.210 nan 0.000 0.479 89 G N 6.473 115.262 108.800 -0.019 0.000 2.719 89 G HA2 0.548 4.508 3.960 0.000 0.000 0.298 89 G HA3 0.548 4.508 3.960 0.000 0.000 0.298 89 G C -1.978 172.912 174.900 -0.018 0.000 1.433 89 G CA -0.503 44.586 45.100 -0.019 0.000 1.034 89 G HN 0.541 nan 8.290 nan 0.000 0.517 90 L N 3.222 124.435 121.223 -0.017 0.000 2.352 90 L HA 0.452 4.792 4.340 0.000 0.000 0.272 90 L C 0.439 177.297 176.870 -0.020 0.000 1.109 90 L CA -0.326 54.504 54.840 -0.017 0.000 0.952 90 L CB 0.398 42.449 42.059 -0.013 0.000 1.314 90 L HN 0.565 nan 8.230 nan 0.000 0.427 91 R N 3.073 123.558 120.500 -0.025 0.000 2.604 91 R HA 0.648 4.988 4.340 0.000 0.000 0.287 91 R C -1.772 174.502 176.300 -0.044 0.000 0.970 91 R CA -0.419 55.661 56.100 -0.033 0.000 0.946 91 R CB 2.333 32.615 30.300 -0.029 0.000 1.127 91 R HN 0.291 nan 8.270 nan 0.000 0.473 92 V N 3.768 123.645 119.914 -0.062 0.000 2.610 92 V HA 0.282 4.402 4.120 0.000 0.000 0.298 92 V C -0.953 175.082 176.094 -0.098 0.000 1.067 92 V CA -0.371 61.883 62.300 -0.077 0.000 0.894 92 V CB 2.239 34.008 31.823 -0.089 0.000 1.015 92 V HN 0.949 nan 8.190 nan 0.000 0.432 93 T N 8.304 122.811 114.554 -0.079 0.000 2.910 93 T HA 0.699 5.049 4.350 0.000 0.000 0.293 93 T C -0.297 174.346 174.700 -0.096 0.000 1.015 93 T CA -0.136 61.915 62.100 -0.082 0.000 1.094 93 T CB 0.813 69.648 68.868 -0.056 0.000 0.968 93 T HN 0.995 nan 8.240 nan 0.000 0.521 94 L N 0.071 121.228 121.223 -0.111 0.000 2.545 94 L HA 0.801 5.141 4.340 0.000 0.000 0.258 94 L C -0.946 175.857 176.870 -0.112 0.000 0.942 94 L CA -1.266 53.508 54.840 -0.110 0.000 0.855 94 L CB 2.038 44.010 42.059 -0.144 0.000 1.374 94 L HN 0.507 nan 8.230 nan 0.000 0.411 95 R N 0.814 121.264 120.500 -0.083 0.000 3.288 95 R HA 0.662 5.002 4.340 0.000 0.000 0.245 95 R C -0.654 175.613 176.300 -0.055 0.000 1.436 95 R CA -0.416 55.629 56.100 -0.092 0.000 1.036 95 R CB 1.065 31.336 30.300 -0.048 0.000 1.500 95 R HN 0.937 nan 8.270 nan 0.000 0.493 96 R N 0.449 120.952 120.500 0.004 0.000 3.548 96 R HA -0.272 4.068 4.340 0.000 0.000 0.584 96 R C 0.047 176.461 176.300 0.190 0.000 0.241 96 R CA 1.933 58.111 56.100 0.129 0.000 1.804 96 R CB -1.539 28.831 30.300 0.118 0.000 0.899 96 R HN 0.841 nan 8.270 nan 0.000 0.609 97 D N -0.104 120.474 120.400 0.297 0.000 2.310 97 D HA -0.093 4.547 4.640 0.000 0.000 0.212 97 D C 1.486 177.925 176.300 0.230 0.000 0.965 97 D CA 1.307 55.540 54.000 0.388 0.000 0.879 97 D CB -0.094 40.866 40.800 0.267 0.000 0.921 97 D HN 0.428 nan 8.370 nan 0.000 0.510 98 R N 0.497 121.068 120.500 0.118 0.000 2.127 98 R HA -0.093 4.247 4.340 0.000 0.000 0.238 98 R C 2.295 178.629 176.300 0.056 0.000 1.134 98 R CA 1.573 57.714 56.100 0.067 0.000 0.975 98 R CB -0.780 29.529 30.300 0.016 0.000 0.865 98 R HN 0.553 nan 8.270 nan 0.000 0.447 99 M N -2.565 117.027 119.600 -0.012 0.000 2.357 99 M HA 0.099 4.579 4.480 0.000 0.000 0.266 99 M C 1.713 178.017 176.300 0.007 0.000 1.095 99 M CA 1.015 56.268 55.300 -0.078 0.000 1.156 99 M CB -0.522 31.917 32.600 -0.268 0.000 1.365 99 M HN -0.065 nan 8.290 nan 0.000 0.447 100 W N 2.760 124.137 121.300 0.128 0.000 2.338 100 W HA -0.119 4.541 4.660 0.000 0.000 0.304 100 W C 2.494 179.074 176.519 0.102 0.000 1.212 100 W CA 1.452 58.873 57.345 0.127 0.000 1.264 100 W CB -0.463 29.077 29.460 0.133 0.000 1.142 100 W HN 0.373 nan 8.180 nan 0.000 0.512 101 I N -3.054 117.699 120.570 0.304 0.000 2.315 101 I HA -0.224 3.946 4.170 0.000 0.000 0.248 101 I C 2.344 178.536 176.117 0.125 0.000 1.117 101 I CA 1.501 62.911 61.300 0.183 0.000 1.404 101 I CB -1.259 36.825 38.000 0.140 0.000 1.071 101 I HN -0.004 nan 8.210 nan 0.000 0.419 102 F N 2.077 122.022 119.950 -0.009 0.000 2.146 102 F HA -0.043 4.484 4.527 0.000 0.000 0.298 102 F C 2.151 177.907 175.800 -0.073 0.000 1.096 102 F CA 1.562 59.508 58.000 -0.090 0.000 1.275 102 F CB -0.122 38.799 39.000 -0.132 0.000 1.008 102 F HN -0.075 nan 8.300 nan 0.000 0.480 103 L N 0.090 121.377 121.223 0.107 0.000 2.131 103 L HA -0.187 4.153 4.340 0.000 0.000 0.210 103 L C 2.373 179.198 176.870 -0.074 0.000 1.092 103 L CA 1.363 56.215 54.840 0.020 0.000 0.759 103 L CB -0.725 41.429 42.059 0.160 0.000 0.903 103 L HN 0.198 nan 8.230 nan 0.000 0.435 104 E N 0.440 120.640 120.200 0.000 0.000 2.023 104 E HA -0.257 4.093 4.350 0.000 0.000 0.196 104 E C 2.149 178.676 176.600 -0.122 0.000 1.003 104 E CA 1.415 57.802 56.400 -0.022 0.000 0.809 104 E CB -0.069 29.647 29.700 0.028 0.000 0.755 104 E HN 0.468 nan 8.360 nan 0.000 0.449 105 K N 0.716 121.003 120.400 -0.188 0.000 2.015 105 K HA -0.222 4.098 4.320 0.000 0.000 0.216 105 K C 2.320 178.757 176.600 -0.272 0.000 1.052 105 K CA 1.456 57.598 56.287 -0.242 0.000 0.937 105 K CB -0.457 31.829 32.500 -0.358 0.000 0.719 105 K HN 0.032 nan 8.250 nan 0.000 0.446 106 L N 1.379 122.347 121.223 -0.424 0.000 1.944 106 L HA -0.191 4.149 4.340 0.000 0.000 0.218 106 L C 1.924 178.632 176.870 -0.270 0.000 1.075 106 L CA 1.720 56.365 54.840 -0.324 0.000 0.767 106 L CB -0.388 41.443 42.059 -0.381 0.000 0.890 106 L HN 0.134 nan 8.230 nan 0.000 0.434 107 L N -0.366 120.676 121.223 -0.301 0.000 2.633 107 L HA -0.062 4.278 4.340 0.000 0.000 0.235 107 L C 0.789 177.525 176.870 -0.223 0.000 1.163 107 L CA 0.896 55.542 54.840 -0.324 0.000 0.859 107 L CB -0.593 41.242 42.059 -0.374 0.000 0.973 107 L HN 0.475 nan 8.230 nan 0.000 0.451 108 N N -3.195 115.393 118.700 -0.185 0.000 2.081 108 N HA 0.131 4.871 4.740 0.000 0.000 0.230 108 N C 0.474 175.911 175.510 -0.123 0.000 1.351 108 N CA -0.066 52.905 53.050 -0.132 0.000 0.840 108 N CB 1.383 39.818 38.487 -0.086 0.000 1.189 108 N HN -0.082 nan 8.380 nan 0.000 0.503 109 V N -1.113 118.714 119.914 -0.144 0.000 3.154 109 V HA 0.310 4.430 4.120 0.000 0.000 0.221 109 V C 1.502 177.523 176.094 -0.122 0.000 1.504 109 V CA 0.822 63.056 62.300 -0.110 0.000 1.243 109 V CB 0.031 31.807 31.823 -0.077 0.000 1.115 109 V HN 0.191 nan 8.190 nan 0.000 0.481 110 A N 0.700 123.444 122.820 -0.127 0.000 1.831 110 A HA 0.026 4.346 4.320 0.000 0.000 0.213 110 A C 1.995 179.397 177.584 -0.303 0.000 1.223 110 A CA 1.631 53.578 52.037 -0.150 0.000 0.604 110 A CB -0.681 18.310 19.000 -0.015 0.000 0.878 110 A HN 0.377 nan 8.150 nan 0.000 0.450 111 L N -0.114 120.854 121.223 -0.424 0.000 2.034 111 L HA -0.204 4.136 4.340 0.000 0.000 0.217 111 L C -0.404 175.934 176.870 -0.887 0.000 1.077 111 L CA 1.967 56.289 54.840 -0.862 0.000 0.769 111 L CB -2.117 39.340 42.059 -1.002 0.000 0.890 111 L HN 0.250 nan 8.230 nan 0.000 0.435 112 P HA -0.211 nan 4.420 nan 0.000 0.212 112 P C 1.111 178.292 177.300 -0.199 0.000 1.178 112 P CA 1.651 64.577 63.100 -0.290 0.000 0.915 112 P CB -0.191 31.401 31.700 -0.181 0.000 0.788 113 R N -0.611 119.786 120.500 -0.171 0.000 2.346 113 R HA 0.106 4.446 4.340 0.000 0.000 0.199 113 R C 0.502 176.739 176.300 -0.105 0.000 1.015 113 R CA 0.198 56.232 56.100 -0.111 0.000 1.058 113 R CB -1.153 29.093 30.300 -0.091 0.000 0.921 113 R HN 0.169 nan 8.270 nan 0.000 0.475 114 I N 4.097 124.583 120.570 -0.140 0.000 2.517 114 I HA -0.003 4.167 4.170 0.000 0.000 0.285 114 I C 0.058 176.197 176.117 0.038 0.000 1.106 114 I CA -0.625 60.641 61.300 -0.057 0.000 1.402 114 I CB 0.466 38.448 38.000 -0.029 0.000 1.399 114 I HN 0.223 nan 8.210 nan 0.000 0.535 115 R N 5.903 126.417 120.500 0.022 0.000 2.494 115 R HA -0.066 4.274 4.340 0.000 0.000 0.291 115 R C 0.105 176.446 176.300 0.069 0.000 0.953 115 R CA -0.086 56.034 56.100 0.033 0.000 1.098 115 R CB -0.705 29.604 30.300 0.015 0.000 0.911 115 R HN 0.528 nan 8.270 nan 0.000 0.407 116 D N 0.759 121.198 120.400 0.065 0.000 2.702 116 D HA -0.253 4.387 4.640 0.000 0.000 0.233 116 D C -0.485 175.873 176.300 0.096 0.000 1.164 116 D CA 0.733 54.772 54.000 0.064 0.000 0.638 116 D CB -0.815 40.003 40.800 0.030 0.000 1.041 116 D HN 0.543 nan 8.370 nan 0.000 0.422 117 F N 0.249 120.188 119.950 -0.018 0.000 2.626 117 F HA 0.051 4.578 4.527 0.000 0.000 0.354 117 F C 1.540 177.336 175.800 -0.006 0.000 1.168 117 F CA 0.584 58.574 58.000 -0.018 0.000 1.368 117 F CB 0.513 39.495 39.000 -0.030 0.000 1.092 117 F HN -0.128 nan 8.300 nan 0.000 0.612 118 R N 1.850 121.877 120.500 -0.788 0.000 2.519 118 R HA 0.367 4.707 4.340 0.000 0.000 0.375 118 R C -0.450 175.430 176.300 -0.701 0.000 0.926 118 R CA 0.116 55.908 56.100 -0.514 0.000 1.166 118 R CB 0.745 30.895 30.300 -0.250 0.000 1.626 118 R HN 1.006 nan 8.270 nan 0.000 0.529 119 G N 1.226 109.047 108.800 -1.631 0.000 2.911 119 G HA2 -0.144 3.816 3.960 0.000 0.000 0.686 119 G HA3 -0.144 3.816 3.960 0.000 0.000 0.686 119 G C -0.634 174.005 174.900 -0.434 0.000 1.136 119 G CA -1.141 43.456 45.100 -0.839 0.000 0.764 119 G HN 0.079 nan 8.290 nan 0.000 0.626 120 L N 1.044 122.210 121.223 -0.095 0.000 2.615 120 L HA 0.007 4.347 4.340 0.000 0.000 0.284 120 L C 1.355 178.362 176.870 0.228 0.000 1.237 120 L CA -0.007 54.889 54.840 0.092 0.000 0.905 120 L CB 0.163 42.214 42.059 -0.013 0.000 1.149 120 L HN 0.724 nan 8.230 nan 0.000 0.499 121 N N 5.305 124.145 118.700 0.233 0.000 2.365 121 N HA -0.013 4.727 4.740 0.000 0.000 0.265 121 N C -1.315 174.435 175.510 0.400 0.000 1.288 121 N CA -1.026 52.159 53.050 0.225 0.000 0.869 121 N CB 0.801 39.357 38.487 0.116 0.000 1.071 121 N HN 0.423 nan 8.380 nan 0.000 0.480 122 P HA -0.125 nan 4.420 nan 0.000 0.225 122 P C -0.326 177.188 177.300 0.356 0.000 1.148 122 P CA 1.365 64.693 63.100 0.380 0.000 0.779 122 P CB 0.133 31.964 31.700 0.218 0.000 0.780 123 N N -1.035 117.808 118.700 0.238 0.000 2.280 123 N HA 0.049 4.789 4.740 0.000 0.000 0.192 123 N C 1.001 176.572 175.510 0.102 0.000 1.109 123 N CA -0.049 53.108 53.050 0.178 0.000 0.855 123 N CB -0.054 38.494 38.487 0.103 0.000 0.974 123 N HN -0.055 nan 8.380 nan 0.000 0.482 124 S N 0.409 116.098 115.700 -0.018 0.000 2.727 124 S HA 0.090 4.560 4.470 0.000 0.000 0.226 124 S C -0.136 174.219 174.600 -0.408 0.000 0.963 124 S CA 0.310 58.301 58.200 -0.349 0.000 0.950 124 S CB -0.372 62.333 63.200 -0.826 0.000 0.779 124 S HN 0.214 nan 8.310 nan 0.000 0.532 125 F N 2.414 122.444 119.950 0.133 0.000 2.404 125 F HA 0.227 4.754 4.527 0.000 0.000 0.345 125 F C 0.776 176.603 175.800 0.045 0.000 1.110 125 F CA -1.379 56.700 58.000 0.132 0.000 1.130 125 F CB 0.711 39.798 39.000 0.147 0.000 1.129 125 F HN 0.061 nan 8.300 nan 0.000 0.500 126 D N 1.053 121.569 120.400 0.193 0.000 2.676 126 D HA 0.211 4.851 4.640 0.000 0.000 0.239 126 D C 1.526 177.879 176.300 0.088 0.000 1.213 126 D CA 0.266 54.324 54.000 0.097 0.000 0.835 126 D CB -0.043 40.790 40.800 0.054 0.000 1.009 126 D HN 0.770 nan 8.370 nan 0.000 0.479 127 G N 0.060 108.924 108.800 0.106 0.000 2.609 127 G HA2 -0.368 3.592 3.960 0.000 0.000 0.235 127 G HA3 -0.368 3.592 3.960 0.000 0.000 0.235 127 G C 0.631 175.555 174.900 0.040 0.000 1.177 127 G CA 0.267 45.403 45.100 0.060 0.000 0.707 127 G HN 0.597 nan 8.290 nan 0.000 0.513 128 R N 1.535 122.065 120.500 0.049 0.000 2.553 128 R HA 0.497 4.837 4.340 0.000 0.000 0.263 128 R C 1.144 177.476 176.300 0.053 0.000 1.066 128 R CA 0.142 56.261 56.100 0.031 0.000 1.135 128 R CB 0.487 30.803 30.300 0.026 0.000 1.148 128 R HN 0.434 nan 8.270 nan 0.000 0.558 129 G N 2.604 111.417 108.800 0.021 0.000 2.991 129 G HA2 0.013 3.973 3.960 0.000 0.000 0.262 129 G HA3 0.013 3.973 3.960 0.000 0.000 0.262 129 G C -0.497 174.461 174.900 0.097 0.000 0.765 129 G CA -0.030 45.084 45.100 0.023 0.000 2.051 129 G HN 0.450 nan 8.290 nan 0.000 0.602 130 N N -0.420 118.404 118.700 0.207 0.000 2.396 130 N HA 0.432 5.172 4.740 0.000 0.000 0.275 130 N C -1.907 173.831 175.510 0.381 0.000 1.218 130 N CA -0.593 52.596 53.050 0.231 0.000 0.812 130 N CB 2.254 40.813 38.487 0.119 0.000 1.592 130 N HN 0.233 nan 8.380 nan 0.000 0.480 131 Y N 0.393 120.761 120.300 0.113 0.000 2.504 131 Y HA 0.466 5.016 4.550 0.000 0.000 0.344 131 Y C -1.220 174.662 175.900 -0.030 0.000 1.023 131 Y CA -0.516 57.545 58.100 -0.064 0.000 1.020 131 Y CB 1.527 39.904 38.460 -0.139 0.000 1.282 131 Y HN 0.523 nan 8.280 nan 0.000 0.454 132 N N 5.414 123.725 118.700 -0.648 0.000 2.455 132 N HA 0.789 5.529 4.740 0.000 0.000 0.278 132 N C -2.038 173.166 175.510 -0.509 0.000 1.291 132 N CA -1.011 51.827 53.050 -0.353 0.000 0.780 132 N CB 3.111 41.471 38.487 -0.211 0.000 1.520 132 N HN 0.607 nan 8.380 nan 0.000 0.486 133 L N -3.364 117.755 121.223 -0.174 0.000 2.591 133 L HA 0.743 5.083 4.340 0.000 0.000 0.257 133 L C -0.515 176.348 176.870 -0.013 0.000 0.935 133 L CA -0.990 53.795 54.840 -0.091 0.000 0.873 133 L CB 1.621 43.718 42.059 0.064 0.000 1.397 133 L HN 0.586 nan 8.230 nan 0.000 0.414 134 G N 1.717 110.510 108.800 -0.012 0.000 2.451 134 G HA2 0.734 4.694 3.960 0.000 0.000 0.303 134 G HA3 0.734 4.694 3.960 0.000 0.000 0.303 134 G C -1.236 173.674 174.900 0.018 0.000 1.166 134 G CA -0.642 44.460 45.100 0.003 0.000 0.884 134 G HN 0.474 nan 8.290 nan 0.000 0.514 135 L N 0.467 121.694 121.223 0.006 0.000 2.455 135 L HA 0.511 4.851 4.340 0.000 0.000 0.264 135 L C 0.612 177.465 176.870 -0.028 0.000 0.968 135 L CA -0.824 54.006 54.840 -0.017 0.000 0.827 135 L CB 2.095 44.124 42.059 -0.050 0.000 1.317 135 L HN 0.437 nan 8.230 nan 0.000 0.407 136 R N 0.995 121.476 120.500 -0.032 0.000 0.731 136 R HA 0.234 4.574 4.340 0.000 0.000 0.058 136 R C -0.466 175.803 176.300 -0.052 0.000 0.705 136 R CA -0.443 55.638 56.100 -0.030 0.000 2.145 136 R CB -0.258 30.031 30.300 -0.017 0.000 0.622 136 R HN 0.648 nan 8.270 nan 0.000 0.779 137 E N 2.765 122.937 120.200 -0.046 0.000 3.311 137 E HA -0.178 4.172 4.350 0.000 0.000 0.264 137 E C 1.098 177.629 176.600 -0.115 0.000 0.875 137 E CA 0.347 56.714 56.400 -0.055 0.000 0.969 137 E CB 0.168 29.844 29.700 -0.040 0.000 0.910 137 E HN 0.343 nan 8.360 nan 0.000 0.548 138 Q N 3.610 123.355 119.800 -0.092 0.000 2.425 138 Q HA -0.083 4.257 4.340 0.000 0.000 0.204 138 Q C 1.401 177.319 176.000 -0.136 0.000 0.933 138 Q CA 0.681 56.402 55.803 -0.137 0.000 0.939 138 Q CB -0.060 28.676 28.738 -0.003 0.000 1.044 138 Q HN 0.685 nan 8.270 nan 0.000 0.513 139 L N -0.634 120.545 121.223 -0.073 0.000 2.465 139 L HA 0.086 4.426 4.340 0.000 0.000 0.224 139 L C 1.704 178.542 176.870 -0.052 0.000 1.145 139 L CA 0.826 55.661 54.840 -0.008 0.000 0.834 139 L CB -1.137 40.956 42.059 0.058 0.000 0.944 139 L HN 0.136 nan 8.230 nan 0.000 0.451 140 I N -3.661 116.792 120.570 -0.194 0.000 3.555 140 I HA 0.185 4.355 4.170 0.000 0.000 0.304 140 I C -0.078 175.922 176.117 -0.194 0.000 1.246 140 I CA 0.336 61.503 61.300 -0.222 0.000 1.220 140 I CB -1.407 36.420 38.000 -0.289 0.000 1.001 140 I HN -0.097 nan 8.210 nan 0.000 0.513 141 F N 2.431 122.360 119.950 -0.034 0.000 2.458 141 F HA 0.518 5.045 4.527 0.000 0.000 0.330 141 F C -1.123 174.654 175.800 -0.038 0.000 1.082 141 F CA -3.086 54.883 58.000 -0.051 0.000 0.995 141 F CB 0.813 39.810 39.000 -0.006 0.000 1.170 141 F HN -0.177 nan 8.300 nan 0.000 0.478 142 P HA -0.250 nan 4.420 nan 0.000 0.203 142 P C 1.052 178.389 177.300 0.062 0.000 1.002 142 P CA 2.129 65.263 63.100 0.058 0.000 0.964 142 P CB 0.017 31.716 31.700 -0.001 0.000 0.727 143 E N -0.589 119.640 120.200 0.049 0.000 2.333 143 E HA -0.137 4.213 4.350 0.000 0.000 0.200 143 E C 0.945 177.582 176.600 0.061 0.000 1.010 143 E CA 0.585 57.012 56.400 0.045 0.000 0.841 143 E CB -0.850 28.870 29.700 0.033 0.000 0.757 143 E HN 0.230 nan 8.360 nan 0.000 0.508 144 I N 4.179 124.804 120.570 0.092 0.000 2.581 144 I HA -0.033 4.137 4.170 0.000 0.000 0.285 144 I C 0.674 176.840 176.117 0.081 0.000 1.129 144 I CA 0.337 61.693 61.300 0.093 0.000 1.397 144 I CB 0.086 38.163 38.000 0.128 0.000 1.399 144 I HN -0.005 nan 8.210 nan 0.000 0.537 145 T N 5.022 119.616 114.554 0.067 0.000 2.849 145 T HA 0.116 4.466 4.350 0.000 0.000 0.284 145 T C 0.908 175.671 174.700 0.104 0.000 1.004 145 T CA -0.367 61.781 62.100 0.079 0.000 1.021 145 T CB 1.326 70.227 68.868 0.055 0.000 1.013 145 T HN 0.508 nan 8.240 nan 0.000 0.527 146 Y N 1.756 122.059 120.300 0.006 0.000 2.176 146 Y HA -0.015 4.535 4.550 0.000 0.000 0.291 146 Y C 2.104 178.005 175.900 0.002 0.000 1.122 146 Y CA 1.875 59.976 58.100 0.001 0.000 1.128 146 Y CB -0.648 37.810 38.460 -0.002 0.000 1.005 146 Y HN 0.839 nan 8.280 nan 0.000 0.509 147 D N -0.797 119.582 120.400 -0.035 0.000 2.403 147 D HA -0.176 4.464 4.640 0.000 0.000 0.227 147 D C 1.641 177.870 176.300 -0.118 0.000 0.995 147 D CA 0.806 54.737 54.000 -0.115 0.000 0.928 147 D CB -0.332 40.470 40.800 0.003 0.000 0.887 147 D HN 0.307 nan 8.370 nan 0.000 0.529 148 M N 0.718 120.259 119.600 -0.099 0.000 2.357 148 M HA 0.115 4.595 4.480 0.000 0.000 0.266 148 M C 0.292 176.538 176.300 -0.089 0.000 1.095 148 M CA 0.298 55.560 55.300 -0.063 0.000 1.156 148 M CB 0.324 32.913 32.600 -0.019 0.000 1.365 148 M HN 0.080 nan 8.290 nan 0.000 0.447 149 V N 0.638 120.470 119.914 -0.137 0.000 2.470 149 V HA 0.207 4.327 4.120 0.000 0.000 0.276 149 V C 0.280 176.285 176.094 -0.148 0.000 1.040 149 V CA -0.219 62.006 62.300 -0.126 0.000 1.008 149 V CB 0.025 31.774 31.823 -0.123 0.000 0.990 149 V HN 0.533 nan 8.190 nan 0.000 0.477 150 D N 3.210 123.554 120.400 -0.094 0.000 2.349 150 D HA 0.416 5.056 4.640 0.000 0.000 0.214 150 D C 0.466 176.726 176.300 -0.066 0.000 1.063 150 D CA 0.787 54.738 54.000 -0.082 0.000 0.847 150 D CB 0.854 41.619 40.800 -0.057 0.000 0.933 150 D HN 1.010 nan 8.370 nan 0.000 0.513 151 A N 0.134 122.917 122.820 -0.061 0.000 2.605 151 A HA 0.455 4.775 4.320 0.000 0.000 0.294 151 A C -0.710 176.851 177.584 -0.037 0.000 1.062 151 A CA -0.736 51.275 52.037 -0.044 0.000 0.682 151 A CB 0.643 19.622 19.000 -0.035 0.000 1.278 151 A HN 0.082 nan 8.150 nan 0.000 0.410 152 L N 2.248 123.455 121.223 -0.026 0.000 2.939 152 L HA 0.136 4.476 4.340 0.000 0.000 0.239 152 L C 1.005 177.864 176.870 -0.018 0.000 1.325 152 L CA -0.106 54.723 54.840 -0.018 0.000 1.170 152 L CB -0.772 41.284 42.059 -0.006 0.000 1.538 152 L HN 0.730 nan 8.230 nan 0.000 0.452 153 R N -0.311 120.177 120.500 -0.019 0.000 2.402 153 R HA 0.225 4.565 4.340 0.000 0.000 0.331 153 R C 0.579 176.872 176.300 -0.011 0.000 1.040 153 R CA 0.040 56.130 56.100 -0.016 0.000 0.980 153 R CB 0.131 30.421 30.300 -0.016 0.000 0.967 153 R HN 0.162 nan 8.270 nan 0.000 0.440 154 G N 3.350 112.141 108.800 -0.014 0.000 2.735 154 G HA2 0.499 4.459 3.960 0.000 0.000 0.192 154 G HA3 0.499 4.459 3.960 0.000 0.000 0.192 154 G C -0.097 174.805 174.900 0.004 0.000 1.547 154 G CA 0.067 45.158 45.100 -0.015 0.000 1.080 154 G HN 0.761 nan 8.290 nan 0.000 0.569 155 M N -2.276 117.329 119.600 0.008 0.000 3.274 155 M HA 0.385 4.865 4.480 0.000 0.000 0.248 155 M C -2.694 173.625 176.300 0.031 0.000 0.778 155 M CA -1.080 54.234 55.300 0.023 0.000 0.843 155 M CB 0.756 33.385 32.600 0.048 0.000 1.507 155 M HN 0.580 nan 8.290 nan 0.000 0.581 156 D N 0.504 120.923 120.400 0.032 0.000 2.581 156 D HA 0.875 5.515 4.640 0.000 0.000 0.232 156 D C -0.806 175.517 176.300 0.038 0.000 1.143 156 D CA -0.533 53.487 54.000 0.032 0.000 0.881 156 D CB 1.647 42.449 40.800 0.004 0.000 1.500 156 D HN 1.122 nan 8.370 nan 0.000 0.458 157 I N -3.358 117.242 120.570 0.049 0.000 2.969 157 I HA 0.936 5.106 4.170 0.000 0.000 0.307 157 I C -1.356 174.787 176.117 0.043 0.000 1.149 157 I CA -1.450 59.882 61.300 0.054 0.000 1.008 157 I CB 2.207 40.278 38.000 0.118 0.000 1.232 157 I HN 0.601 nan 8.210 nan 0.000 0.435 158 A N 3.306 126.148 122.820 0.037 0.000 2.435 158 A HA 0.801 5.121 4.320 0.000 0.000 0.304 158 A C -1.404 176.221 177.584 0.068 0.000 1.064 158 A CA -0.737 51.323 52.037 0.039 0.000 0.727 158 A CB 2.117 21.119 19.000 0.003 0.000 1.284 158 A HN 1.020 nan 8.150 nan 0.000 0.415 159 V N 3.021 123.002 119.914 0.112 0.000 2.577 159 V HA 0.679 4.799 4.120 0.000 0.000 0.303 159 V C -1.081 175.062 176.094 0.080 0.000 1.042 159 V CA -0.406 61.956 62.300 0.103 0.000 0.872 159 V CB 1.589 33.521 31.823 0.182 0.000 0.998 159 V HN 0.874 nan 8.190 nan 0.000 0.423 160 V N 5.650 125.580 119.914 0.026 0.000 2.612 160 V HA 0.664 4.784 4.120 0.000 0.000 0.301 160 V C 0.584 176.675 176.094 -0.006 0.000 1.046 160 V CA -0.224 62.087 62.300 0.019 0.000 0.946 160 V CB 1.861 33.686 31.823 0.003 0.000 1.003 160 V HN 1.004 nan 8.190 nan 0.000 0.459 161 T N 1.047 115.601 114.554 0.001 0.000 2.938 161 T HA 0.359 4.709 4.350 0.000 0.000 0.285 161 T C 0.983 175.673 174.700 -0.015 0.000 1.028 161 T CA 0.171 62.257 62.100 -0.025 0.000 1.005 161 T CB 1.581 70.429 68.868 -0.034 0.000 1.157 161 T HN 0.892 nan 8.240 nan 0.000 0.550 162 T N -2.085 112.458 114.554 -0.018 0.000 3.069 162 T HA 0.500 4.850 4.350 0.000 0.000 0.252 162 T C 0.824 175.503 174.700 -0.034 0.000 1.053 162 T CA -0.194 61.902 62.100 -0.008 0.000 0.964 162 T CB -0.191 68.691 68.868 0.024 0.000 1.005 162 T HN 0.727 nan 8.240 nan 0.000 0.532 163 A N 1.192 123.978 122.820 -0.056 0.000 2.386 163 A HA 0.419 4.739 4.320 0.000 0.000 0.246 163 A C 1.139 178.687 177.584 -0.060 0.000 1.089 163 A CA -0.335 51.651 52.037 -0.084 0.000 0.790 163 A CB 0.413 19.345 19.000 -0.113 0.000 1.042 163 A HN 0.477 nan 8.150 nan 0.000 0.497 164 E N -0.575 119.584 120.200 -0.068 0.000 2.094 164 E HA 0.019 4.369 4.350 0.000 0.000 0.193 164 E C 0.675 177.243 176.600 -0.053 0.000 0.950 164 E CA 1.033 57.405 56.400 -0.047 0.000 0.842 164 E CB -0.123 29.556 29.700 -0.036 0.000 0.816 164 E HN 0.883 nan 8.360 nan 0.000 0.465 165 T N 0.552 115.057 114.554 -0.082 0.000 2.816 165 T HA 0.074 4.424 4.350 0.000 0.000 0.282 165 T C 0.448 175.070 174.700 -0.129 0.000 0.993 165 T CA -0.506 61.540 62.100 -0.090 0.000 0.994 165 T CB 0.903 69.713 68.868 -0.097 0.000 1.025 165 T HN -0.039 nan 8.240 nan 0.000 0.529 166 D N -0.773 119.542 120.400 -0.142 0.000 2.349 166 D HA 0.091 4.731 4.640 0.000 0.000 0.214 166 D C 1.148 177.219 176.300 -0.381 0.000 1.063 166 D CA -0.027 53.821 54.000 -0.253 0.000 0.847 166 D CB -0.093 40.587 40.800 -0.200 0.000 0.933 166 D HN 0.609 nan 8.370 nan 0.000 0.513 167 E N 1.471 121.528 120.200 -0.239 0.000 2.072 167 E HA -0.118 4.232 4.350 0.000 0.000 0.190 167 E C 1.781 178.314 176.600 -0.113 0.000 0.982 167 E CA 1.044 57.343 56.400 -0.169 0.000 0.803 167 E CB -0.143 29.533 29.700 -0.040 0.000 0.755 167 E HN 0.471 nan 8.360 nan 0.000 0.453 168 E N 0.674 120.734 120.200 -0.234 0.000 2.110 168 E HA -0.171 4.179 4.350 0.000 0.000 0.193 168 E C 2.068 178.586 176.600 -0.137 0.000 0.988 168 E CA 1.078 57.296 56.400 -0.303 0.000 0.804 168 E CB -0.218 29.179 29.700 -0.505 0.000 0.745 168 E HN 0.267 nan 8.360 nan 0.000 0.458 169 A N 1.785 124.466 122.820 -0.233 0.000 1.929 169 A HA -0.152 4.168 4.320 0.000 0.000 0.216 169 A C 2.174 179.535 177.584 -0.371 0.000 1.176 169 A CA 1.455 53.343 52.037 -0.249 0.000 0.628 169 A CB -0.334 18.526 19.000 -0.233 0.000 0.816 169 A HN 0.024 nan 8.150 nan 0.000 0.444 170 R N 0.505 120.631 120.500 -0.623 0.000 2.082 170 R HA -0.057 4.283 4.340 0.000 0.000 0.234 170 R C 2.191 178.335 176.300 -0.260 0.000 1.136 170 R CA 2.247 57.946 56.100 -0.668 0.000 0.935 170 R CB -1.152 28.743 30.300 -0.674 0.000 0.842 170 R HN 0.361 nan 8.270 nan 0.000 0.430 171 A N 0.873 123.638 122.820 -0.091 0.000 1.873 171 A HA -0.182 4.138 4.320 0.000 0.000 0.218 171 A C 2.236 179.867 177.584 0.078 0.000 1.193 171 A CA 1.812 53.882 52.037 0.055 0.000 0.629 171 A CB -1.030 18.117 19.000 0.245 0.000 0.826 171 A HN 0.443 nan 8.150 nan 0.000 0.447 172 L N -0.353 120.910 121.223 0.068 0.000 1.990 172 L HA -0.185 4.155 4.340 0.000 0.000 0.213 172 L C 2.341 179.218 176.870 0.011 0.000 1.072 172 L CA 2.042 56.908 54.840 0.044 0.000 0.755 172 L CB -0.318 41.724 42.059 -0.029 0.000 0.889 172 L HN 0.426 nan 8.230 nan 0.000 0.432 173 L N -0.900 120.290 121.223 -0.055 0.000 2.072 173 L HA -0.135 4.205 4.340 0.000 0.000 0.205 173 L C 2.616 179.659 176.870 0.287 0.000 1.079 173 L CA 1.204 55.957 54.840 -0.144 0.000 0.752 173 L CB -0.697 41.149 42.059 -0.356 0.000 0.906 173 L HN 0.368 nan 8.230 nan 0.000 0.436 174 E N 0.464 120.892 120.200 0.381 0.000 2.038 174 E HA -0.244 4.106 4.350 0.000 0.000 0.195 174 E C 2.322 179.088 176.600 0.277 0.000 1.000 174 E CA 1.321 57.968 56.400 0.412 0.000 0.803 174 E CB -0.235 29.624 29.700 0.265 0.000 0.750 174 E HN 0.465 nan 8.360 nan 0.000 0.448 175 L N 0.590 121.932 121.223 0.199 0.000 2.042 175 L HA -0.200 4.140 4.340 0.000 0.000 0.210 175 L C 2.446 179.437 176.870 0.201 0.000 1.076 175 L CA 0.914 55.855 54.840 0.168 0.000 0.749 175 L CB -0.441 41.703 42.059 0.143 0.000 0.893 175 L HN 0.140 nan 8.230 nan 0.000 0.432 176 L N 0.019 121.391 121.223 0.248 0.000 2.633 176 L HA -0.006 4.334 4.340 0.000 0.000 0.235 176 L C 1.301 178.366 176.870 0.326 0.000 1.163 176 L CA 0.678 55.700 54.840 0.304 0.000 0.859 176 L CB -0.554 41.714 42.059 0.349 0.000 0.973 176 L HN 0.558 nan 8.230 nan 0.000 0.451 177 G N -1.194 107.779 108.800 0.287 0.000 2.131 177 G HA2 -0.274 3.686 3.960 0.000 0.000 0.201 177 G HA3 -0.274 3.686 3.960 0.000 0.000 0.201 177 G C -0.037 174.933 174.900 0.117 0.000 1.000 177 G CA -0.725 44.479 45.100 0.175 0.000 0.680 177 G HN 0.116 nan 8.290 nan 0.000 0.514 178 F N 2.647 122.597 119.950 0.001 0.000 2.439 178 F HA 0.362 4.889 4.527 0.000 0.000 0.356 178 F C -1.316 174.311 175.800 -0.288 0.000 1.161 178 F CA -2.470 55.403 58.000 -0.212 0.000 1.151 178 F CB 0.978 39.775 39.000 -0.337 0.000 1.222 178 F HN -0.067 nan 8.300 nan 0.000 0.558 179 P HA 0.028 nan 4.420 nan 0.000 0.269 179 P C -0.693 176.565 177.300 -0.070 0.000 1.263 179 P CA 0.300 63.427 63.100 0.045 0.000 0.813 179 P CB -0.032 31.788 31.700 0.200 0.000 0.868 180 F N 2.062 122.100 119.950 0.147 0.000 2.385 180 F HA 0.375 4.902 4.527 0.000 0.000 0.336 180 F C 2.182 178.007 175.800 0.043 0.000 1.100 180 F CA -0.577 57.487 58.000 0.107 0.000 1.116 180 F CB 1.256 40.334 39.000 0.131 0.000 1.166 180 F HN 0.205 nan 8.300 nan 0.000 0.511 181 R N 1.744 122.358 120.500 0.189 0.000 2.237 181 R HA -0.063 4.277 4.340 0.000 0.000 0.219 181 R C 0.061 176.429 176.300 0.112 0.000 1.080 181 R CA 0.816 56.958 56.100 0.070 0.000 0.995 181 R CB -0.058 30.253 30.300 0.017 0.000 0.875 181 R HN 0.747 nan 8.270 nan 0.000 0.462 182 K N 0.000 120.511 120.400 0.184 0.000 2.780 182 K HA 0.000 4.320 4.320 0.000 0.000 0.191 182 K CA 0.000 56.361 56.287 0.123 0.000 0.838 182 K CB 0.000 32.560 32.500 0.099 0.000 1.064 182 K HN 0.000 nan 8.250 nan 0.000 0.543