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 3fjm_1_B DATA FIRST_RESID 21 DATA SEQUENCE DVNLYGPGGP HTALKDIANK YSEKTGVKVN VNFGPQATWF EKAKKDADIL DATA SEQUENCE FGASDQSALA IASDFGKDFN VSKIKPLYFR EAIILTQKGN PLKIKGLKDL DATA SEQUENCE ANKKVRIVVP EGAGKSNTSG TGVWEDMIGR TQDIKTIQNF RNNIVAFVPN DATA SEQUENCE SGSARKLFAQ DQADAWITWI DWSKSNPDIG TAVAIEKDLV VYRTFNVIAK DATA SEQUENCE EGASKETQDF IAYLSSKEAK EIFKKYGWRE H 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 21 D HA 0.000 nan 4.640 nan 0.000 0.175 21 D C 0.000 176.285 176.300 -0.024 0.000 2.045 21 D CA 0.000 53.987 54.000 -0.021 0.000 0.868 21 D CB 0.000 40.789 40.800 -0.018 0.000 0.688 22 V N 2.426 122.300 119.914 -0.068 0.000 2.347 22 V HA 0.436 4.534 4.120 -0.036 0.000 0.280 22 V C -0.269 175.759 176.094 -0.109 0.000 1.021 22 V CA -0.682 61.568 62.300 -0.085 0.000 0.847 22 V CB 1.143 32.868 31.823 -0.164 0.000 0.990 22 V HN 0.353 nan 8.190 nan 0.000 0.444 23 N N 4.982 123.666 118.700 -0.027 0.000 2.424 23 N HA 0.578 5.296 4.740 -0.036 0.000 0.271 23 N C -0.970 174.542 175.510 0.004 0.000 0.985 23 N CA -0.417 52.610 53.050 -0.038 0.000 0.921 23 N CB 2.376 40.902 38.487 0.065 0.000 1.149 23 N HN 0.395 nan 8.380 nan 0.000 0.492 24 L N 2.751 123.909 121.223 -0.109 0.000 2.325 24 L HA 0.502 4.820 4.340 -0.036 0.000 0.278 24 L C -0.763 175.987 176.870 -0.200 0.000 1.023 24 L CA -0.526 54.334 54.840 0.033 0.000 0.811 24 L CB 0.762 42.915 42.059 0.157 0.000 1.249 24 L HN 0.406 nan 8.230 nan 0.000 0.431 25 Y N 0.644 120.853 120.300 -0.152 0.000 2.477 25 Y HA 0.822 5.350 4.550 -0.037 0.000 0.347 25 Y C 0.536 175.682 175.900 -1.257 0.000 0.981 25 Y CA -0.588 57.073 58.100 -0.731 0.000 1.033 25 Y CB 2.574 40.481 38.460 -0.921 0.000 1.245 25 Y HN 0.658 nan 8.280 nan 0.000 0.455 26 G N 1.869 109.762 108.800 -1.512 0.000 2.340 26 G HA2 0.412 4.350 3.960 -0.036 0.000 0.299 26 G HA3 0.412 4.350 3.960 -0.036 0.000 0.299 26 G C -3.460 171.214 174.900 -0.376 0.000 1.291 26 G CA -1.156 43.060 45.100 -1.472 0.000 0.841 26 G HN 0.243 nan 8.290 nan 0.000 0.500 27 P HA 0.396 nan 4.420 nan 0.000 0.276 27 P C 0.612 178.249 177.300 0.561 0.000 1.252 27 P CA 0.125 63.476 63.100 0.418 0.000 0.802 27 P CB 1.019 32.953 31.700 0.390 0.000 1.035 28 G N -0.686 108.474 108.800 0.600 0.000 2.491 28 G HA2 0.383 4.321 3.960 -0.036 0.000 0.238 28 G HA3 0.383 4.321 3.960 -0.036 0.000 0.238 28 G C 0.764 176.024 174.900 0.601 0.000 1.277 28 G CA 0.419 45.850 45.100 0.551 0.000 0.851 28 G HN 0.813 nan 8.290 nan 0.000 0.573 29 G N 2.245 111.260 108.800 0.358 0.000 2.475 29 G HA2 -0.147 3.791 3.960 -0.036 0.000 0.198 29 G HA3 -0.147 3.791 3.960 -0.036 0.000 0.198 29 G C -1.388 173.486 174.900 -0.042 0.000 2.226 29 G CA 0.331 45.381 45.100 -0.083 0.000 1.626 29 G HN 0.598 nan 8.290 nan 0.000 0.534 30 P HA 0.045 nan 4.420 nan 0.000 0.230 30 P C 1.510 178.547 177.300 -0.440 0.000 1.158 30 P CA 1.494 64.555 63.100 -0.065 0.000 0.769 30 P CB -0.454 31.361 31.700 0.192 0.000 0.807 31 H N -0.666 118.170 119.070 -0.390 0.000 2.456 31 H HA -0.069 4.464 4.556 -0.038 0.000 0.296 31 H C 1.223 176.150 175.328 -0.667 0.000 1.079 31 H CA 2.060 57.760 56.048 -0.580 0.000 1.322 31 H CB -1.576 27.762 29.762 -0.707 0.000 1.388 31 H HN 0.148 nan 8.280 nan 0.000 0.538 32 T N -1.008 112.724 114.554 -1.370 0.000 2.777 32 T HA 0.098 4.426 4.350 -0.036 0.000 0.266 32 T C 2.429 176.433 174.700 -1.159 0.000 1.040 32 T CA 1.231 62.610 62.100 -1.201 0.000 1.141 32 T CB -0.704 67.445 68.868 -1.200 0.000 0.868 32 T HN 0.456 nan 8.240 nan 0.000 0.444 33 A N 1.701 123.720 122.820 -1.335 0.000 1.902 33 A HA 0.181 4.479 4.320 -0.036 0.000 0.217 33 A C 2.472 179.505 177.584 -0.918 0.000 1.181 33 A CA 1.242 52.563 52.037 -1.194 0.000 0.623 33 A CB -0.959 17.244 19.000 -1.328 0.000 0.818 33 A HN 0.519 nan 8.150 nan 0.000 0.443 34 L N -0.668 120.044 121.223 -0.850 0.000 2.083 34 L HA -0.189 4.129 4.340 -0.036 0.000 0.209 34 L C 2.581 179.242 176.870 -0.348 0.000 1.083 34 L CA 1.266 55.758 54.840 -0.580 0.000 0.752 34 L CB -0.418 41.286 42.059 -0.591 0.000 0.899 34 L HN 0.288 nan 8.230 nan 0.000 0.433 35 K N 0.049 120.232 120.400 -0.362 0.000 2.032 35 K HA -0.182 4.116 4.320 -0.036 0.000 0.209 35 K C 1.690 178.196 176.600 -0.158 0.000 1.048 35 K CA 1.485 57.643 56.287 -0.215 0.000 0.927 35 K CB -0.425 31.953 32.500 -0.202 0.000 0.712 35 K HN 0.306 nan 8.250 nan 0.000 0.441 36 D N 0.825 121.104 120.400 -0.202 0.000 2.097 36 D HA -0.097 4.521 4.640 -0.036 0.000 0.195 36 D C 2.061 178.321 176.300 -0.067 0.000 0.989 36 D CA 0.863 54.795 54.000 -0.112 0.000 0.827 36 D CB -0.284 40.465 40.800 -0.086 0.000 0.966 36 D HN 0.163 nan 8.370 nan 0.000 0.456 37 I N 0.994 121.489 120.570 -0.124 0.000 2.226 37 I HA -0.250 3.898 4.170 -0.036 0.000 0.245 37 I C 2.426 178.679 176.117 0.226 0.000 1.100 37 I CA 1.038 62.355 61.300 0.027 0.000 1.374 37 I CB -0.200 37.724 38.000 -0.127 0.000 1.057 37 I HN -0.069 nan 8.210 nan 0.000 0.413 38 A N 0.883 123.788 122.820 0.142 0.000 1.902 38 A HA -0.265 4.033 4.320 -0.036 0.000 0.217 38 A C 2.070 179.698 177.584 0.074 0.000 1.181 38 A CA 2.257 54.358 52.037 0.107 0.000 0.623 38 A CB -0.849 18.105 19.000 -0.077 0.000 0.818 38 A HN 0.479 nan 8.150 nan 0.000 0.443 39 N N 0.133 118.850 118.700 0.028 0.000 2.043 39 N HA -0.224 4.494 4.740 -0.036 0.000 0.193 39 N C 1.716 177.248 175.510 0.036 0.000 1.037 39 N CA 2.292 55.350 53.050 0.014 0.000 0.851 39 N CB -0.352 38.132 38.487 -0.004 0.000 1.027 39 N HN 0.541 nan 8.380 nan 0.000 0.422 40 K N -1.389 119.055 120.400 0.074 0.000 2.063 40 K HA -0.216 4.082 4.320 -0.036 0.000 0.208 40 K C 2.133 178.771 176.600 0.064 0.000 1.048 40 K CA 1.267 57.606 56.287 0.087 0.000 0.928 40 K CB -0.399 32.189 32.500 0.148 0.000 0.713 40 K HN 0.320 nan 8.250 nan 0.000 0.442 41 Y N 1.090 121.357 120.300 -0.055 0.000 2.163 41 Y HA -0.187 4.341 4.550 -0.037 0.000 0.288 41 Y C 2.302 178.102 175.900 -0.167 0.000 1.136 41 Y CA 1.972 59.918 58.100 -0.257 0.000 1.147 41 Y CB -0.237 38.091 38.460 -0.221 0.000 0.987 41 Y HN 0.056 nan 8.280 nan 0.000 0.509 42 S N 0.144 115.832 115.700 -0.020 0.000 2.368 42 S HA -0.200 4.248 4.470 -0.036 0.000 0.225 42 S C 1.757 176.279 174.600 -0.130 0.000 1.030 42 S CA 1.597 59.744 58.200 -0.089 0.000 0.999 42 S CB -0.305 62.872 63.200 -0.039 0.000 0.844 42 S HN 0.566 nan 8.310 nan 0.000 0.459 43 E N 0.899 121.043 120.200 -0.094 0.000 2.106 43 E HA -0.142 4.186 4.350 -0.036 0.000 0.192 43 E C 2.129 178.659 176.600 -0.118 0.000 0.984 43 E CA 0.819 57.169 56.400 -0.083 0.000 0.806 43 E CB -0.059 29.612 29.700 -0.047 0.000 0.750 43 E HN 0.398 nan 8.360 nan 0.000 0.458 44 K N 0.620 120.917 120.400 -0.172 0.000 2.116 44 K HA -0.077 4.221 4.320 -0.036 0.000 0.203 44 K C 2.026 178.474 176.600 -0.253 0.000 1.052 44 K CA 1.686 57.858 56.287 -0.191 0.000 0.952 44 K CB 0.188 32.571 32.500 -0.196 0.000 0.729 44 K HN 0.166 nan 8.250 nan 0.000 0.446 45 T N -4.527 109.793 114.554 -0.390 0.000 2.990 45 T HA 0.247 4.575 4.350 -0.036 0.000 0.250 45 T C 1.348 175.905 174.700 -0.239 0.000 1.041 45 T CA 0.627 62.495 62.100 -0.386 0.000 1.010 45 T CB 0.659 69.103 68.868 -0.707 0.000 1.003 45 T HN 0.345 nan 8.240 nan 0.000 0.499 46 G N 1.058 109.737 108.800 -0.202 0.000 2.199 46 G HA2 -0.242 3.696 3.960 -0.036 0.000 0.254 46 G HA3 -0.242 3.696 3.960 -0.036 0.000 0.254 46 G C 0.099 174.938 174.900 -0.101 0.000 0.982 46 G CA 0.021 45.048 45.100 -0.122 0.000 0.632 46 G HN 0.743 nan 8.290 nan 0.000 0.529 47 V N 2.273 122.112 119.914 -0.126 0.000 2.508 47 V HA 0.368 4.466 4.120 -0.036 0.000 0.281 47 V C 0.869 176.943 176.094 -0.033 0.000 1.041 47 V CA -0.446 61.826 62.300 -0.048 0.000 1.016 47 V CB 1.648 33.492 31.823 0.035 0.000 0.984 47 V HN 0.244 nan 8.190 nan 0.000 0.478 48 K N 4.276 124.652 120.400 -0.039 0.000 2.316 48 K HA 0.384 4.682 4.320 -0.036 0.000 0.289 48 K C -1.058 175.483 176.600 -0.098 0.000 1.070 48 K CA -0.122 56.131 56.287 -0.057 0.000 0.928 48 K CB 1.238 33.709 32.500 -0.047 0.000 1.039 48 K HN 0.486 nan 8.250 nan 0.000 0.480 49 V N 5.309 125.133 119.914 -0.150 0.000 2.409 49 V HA 0.264 4.363 4.120 -0.036 0.000 0.291 49 V C -0.286 175.672 176.094 -0.227 0.000 1.020 49 V CA -1.080 61.044 62.300 -0.293 0.000 0.848 49 V CB 1.590 33.045 31.823 -0.613 0.000 0.990 49 V HN 0.646 nan 8.190 nan 0.000 0.430 50 N N 3.300 121.879 118.700 -0.202 0.000 2.400 50 N HA 0.495 5.213 4.740 -0.036 0.000 0.288 50 N C -0.779 174.626 175.510 -0.174 0.000 1.024 50 N CA -0.350 52.606 53.050 -0.156 0.000 0.894 50 N CB 2.455 40.863 38.487 -0.131 0.000 1.173 50 N HN 0.377 nan 8.380 nan 0.000 0.487 51 V N 3.193 123.039 119.914 -0.113 0.000 2.294 51 V HA 0.256 4.354 4.120 -0.036 0.000 0.272 51 V C -0.049 176.063 176.094 0.030 0.000 1.027 51 V CA -0.892 61.375 62.300 -0.055 0.000 0.823 51 V CB 0.246 32.032 31.823 -0.061 0.000 1.030 51 V HN 0.495 nan 8.190 nan 0.000 0.457 52 N N 5.592 124.200 118.700 -0.153 0.000 2.455 52 N HA 0.653 5.371 4.740 -0.036 0.000 0.280 52 N C -0.670 174.799 175.510 -0.069 0.000 1.055 52 N CA -0.095 52.816 53.050 -0.232 0.000 0.961 52 N CB 2.312 40.370 38.487 -0.715 0.000 1.121 52 N HN 0.637 nan 8.380 nan 0.000 0.476 53 F N -1.279 118.614 119.950 -0.095 0.000 2.685 53 F HA 0.863 5.368 4.527 -0.038 0.000 0.315 53 F C 0.240 176.168 175.800 0.214 0.000 1.126 53 F CA -0.683 57.327 58.000 0.017 0.000 0.950 53 F CB 1.248 40.294 39.000 0.077 0.000 1.360 53 F HN 0.665 nan 8.300 nan 0.000 0.469 54 G N 0.131 109.226 108.800 0.492 0.000 2.343 54 G HA2 0.250 4.188 3.960 -0.036 0.000 0.562 54 G HA3 0.250 4.188 3.960 -0.036 0.000 0.562 54 G C -3.500 171.700 174.900 0.499 0.000 1.269 54 G CA -1.015 44.324 45.100 0.398 0.000 1.011 54 G HN 0.594 nan 8.290 nan 0.000 0.498 55 P HA 0.140 nan 4.420 nan 0.000 0.264 55 P C 0.906 178.088 177.300 -0.197 0.000 1.183 55 P CA 0.247 63.399 63.100 0.088 0.000 0.763 55 P CB 0.826 32.545 31.700 0.033 0.000 0.807 56 Q N 3.782 123.372 119.800 -0.349 0.000 2.173 56 Q HA -0.290 4.028 4.340 -0.036 0.000 0.208 56 Q C 1.708 177.135 176.000 -0.956 0.000 0.989 56 Q CA 2.207 57.414 55.803 -0.994 0.000 0.872 56 Q CB -0.458 27.899 28.738 -0.635 0.000 0.909 56 Q HN 0.546 nan 8.270 nan 0.000 0.420 57 A N 0.089 122.625 122.820 -0.475 0.000 2.067 57 A HA -0.151 4.147 4.320 -0.036 0.000 0.219 57 A C 2.113 179.577 177.584 -0.200 0.000 1.158 57 A CA 1.731 53.599 52.037 -0.282 0.000 0.661 57 A CB -0.802 18.096 19.000 -0.170 0.000 0.801 57 A HN 0.673 nan 8.150 nan 0.000 0.452 58 T N -3.944 110.478 114.554 -0.220 0.000 3.055 58 T HA -0.065 4.263 4.350 -0.036 0.000 0.265 58 T C 1.304 176.070 174.700 0.110 0.000 1.111 58 T CA 0.977 63.057 62.100 -0.033 0.000 1.118 58 T CB -0.425 68.470 68.868 0.044 0.000 0.909 58 T HN 0.919 nan 8.240 nan 0.000 0.501 59 W N -1.634 119.752 121.300 0.142 0.000 2.324 59 W HA 0.399 5.036 4.660 -0.038 0.000 0.316 59 W C 0.940 177.545 176.519 0.143 0.000 0.927 59 W CA -0.867 56.594 57.345 0.194 0.000 1.438 59 W CB -0.626 29.043 29.460 0.349 0.000 1.085 59 W HN 0.049 nan 8.180 nan 0.000 0.532 60 F N 3.606 123.439 119.950 -0.195 0.000 2.065 60 F HA -0.186 4.319 4.527 -0.036 0.000 0.298 60 F C 2.329 178.077 175.800 -0.087 0.000 1.112 60 F CA 2.318 60.193 58.000 -0.208 0.000 1.212 60 F CB -0.362 38.391 39.000 -0.412 0.000 0.975 60 F HN -0.293 nan 8.300 nan 0.000 0.476 61 E N 0.665 120.745 120.200 -0.200 0.000 2.085 61 E HA -0.216 4.112 4.350 -0.036 0.000 0.194 61 E C 2.212 178.703 176.600 -0.181 0.000 0.994 61 E CA 1.502 57.735 56.400 -0.278 0.000 0.801 61 E CB -0.429 29.204 29.700 -0.112 0.000 0.743 61 E HN 0.503 nan 8.360 nan 0.000 0.453 62 K N 0.534 120.911 120.400 -0.038 0.000 2.057 62 K HA -0.038 4.260 4.320 -0.036 0.000 0.206 62 K C 2.201 178.722 176.600 -0.132 0.000 1.050 62 K CA 1.106 57.398 56.287 0.008 0.000 0.935 62 K CB -0.172 32.433 32.500 0.176 0.000 0.715 62 K HN 0.046 nan 8.250 nan 0.000 0.439 63 A N 2.032 124.649 122.820 -0.338 0.000 1.940 63 A HA -0.216 4.082 4.320 -0.036 0.000 0.219 63 A C 1.835 179.426 177.584 0.012 0.000 1.176 63 A CA 1.565 53.237 52.037 -0.608 0.000 0.631 63 A CB -0.352 18.472 19.000 -0.293 0.000 0.814 63 A HN 0.210 nan 8.150 nan 0.000 0.446 64 K N -0.686 119.700 120.400 -0.023 0.000 2.281 64 K HA -0.121 4.177 4.320 -0.036 0.000 0.203 64 K C 1.571 178.196 176.600 0.041 0.000 1.046 64 K CA 1.180 57.471 56.287 0.008 0.000 0.938 64 K CB -0.009 32.263 32.500 -0.381 0.000 0.737 64 K HN 0.284 nan 8.250 nan 0.000 0.458 65 K N 0.416 120.816 120.400 -0.001 0.000 2.242 65 K HA -0.042 4.256 4.320 -0.036 0.000 0.200 65 K C 0.970 177.602 176.600 0.054 0.000 1.050 65 K CA 1.118 57.417 56.287 0.019 0.000 0.981 65 K CB 0.392 32.896 32.500 0.007 0.000 0.795 65 K HN 0.283 nan 8.250 nan 0.000 0.477 66 D N -1.125 119.322 120.400 0.078 0.000 2.563 66 D HA 0.084 4.702 4.640 -0.036 0.000 0.256 66 D C -0.256 176.170 176.300 0.210 0.000 1.400 66 D CA -0.370 53.706 54.000 0.127 0.000 0.800 66 D CB -0.302 40.582 40.800 0.140 0.000 1.145 66 D HN -0.085 nan 8.370 nan 0.000 0.501 67 A N 0.769 123.701 122.820 0.187 0.000 2.522 67 A HA 0.218 4.516 4.320 -0.036 0.000 0.256 67 A C 0.764 178.520 177.584 0.286 0.000 1.086 67 A CA 0.130 52.351 52.037 0.305 0.000 0.763 67 A CB 0.368 19.451 19.000 0.137 0.000 1.024 67 A HN 0.095 nan 8.150 nan 0.000 0.502 68 D N 1.539 122.093 120.400 0.256 0.000 2.262 68 D HA 0.169 4.787 4.640 -0.036 0.000 0.212 68 D C 0.202 176.638 176.300 0.228 0.000 0.964 68 D CA 1.257 55.355 54.000 0.165 0.000 0.875 68 D CB 0.292 41.156 40.800 0.106 0.000 0.996 68 D HN 0.591 nan 8.370 nan 0.000 0.497 69 I N 1.220 121.949 120.570 0.265 0.000 2.569 69 I HA 0.233 4.381 4.170 -0.036 0.000 0.290 69 I C -0.879 175.335 176.117 0.161 0.000 1.088 69 I CA -0.620 60.834 61.300 0.257 0.000 1.047 69 I CB 2.913 41.055 38.000 0.236 0.000 1.237 69 I HN -0.328 nan 8.210 nan 0.000 0.421 70 L N 6.146 127.362 121.223 -0.012 0.000 2.282 70 L HA 0.520 4.838 4.340 -0.036 0.000 0.288 70 L C -0.625 176.181 176.870 -0.106 0.000 1.033 70 L CA -0.648 54.044 54.840 -0.246 0.000 0.807 70 L CB 0.897 42.579 42.059 -0.629 0.000 1.209 70 L HN 0.458 nan 8.230 nan 0.000 0.423 71 F N 0.855 120.729 119.950 -0.127 0.000 2.470 71 F HA 0.945 5.450 4.527 -0.038 0.000 0.329 71 F C 0.297 176.011 175.800 -0.143 0.000 1.072 71 F CA -0.816 57.071 58.000 -0.188 0.000 0.989 71 F CB 1.401 40.365 39.000 -0.059 0.000 1.193 71 F HN 0.353 nan 8.300 nan 0.000 0.481 72 G N -0.376 108.359 108.800 -0.107 0.000 2.574 72 G HA2 0.576 4.514 3.960 -0.036 0.000 0.299 72 G HA3 0.576 4.514 3.960 -0.036 0.000 0.299 72 G C -0.780 174.186 174.900 0.108 0.000 1.298 72 G CA -0.711 44.371 45.100 -0.030 0.000 0.952 72 G HN 1.105 nan 8.290 nan 0.000 0.477 73 A N -0.284 122.658 122.820 0.203 0.000 2.390 73 A HA 0.654 4.952 4.320 -0.036 0.000 0.232 73 A C 0.959 178.626 177.584 0.138 0.000 1.233 73 A CA 0.975 53.182 52.037 0.284 0.000 0.907 73 A CB -0.171 19.060 19.000 0.385 0.000 0.967 73 A HN 1.881 nan 8.150 nan 0.000 0.512 74 S N -2.333 113.433 115.700 0.110 0.000 2.615 74 S HA 0.272 4.720 4.470 -0.036 0.000 0.268 74 S C -0.089 174.550 174.600 0.065 0.000 1.146 74 S CA 0.048 58.295 58.200 0.078 0.000 0.818 74 S CB 0.556 63.833 63.200 0.128 0.000 1.111 74 S HN 0.020 nan 8.310 nan 0.000 0.465 75 D N 0.434 120.869 120.400 0.059 0.000 2.110 75 D HA -0.116 4.502 4.640 -0.036 0.000 0.202 75 D C 1.827 178.154 176.300 0.045 0.000 0.975 75 D CA 2.044 56.068 54.000 0.039 0.000 0.839 75 D CB 0.018 40.838 40.800 0.034 0.000 0.996 75 D HN 0.702 nan 8.370 nan 0.000 0.464 76 Q N 0.962 120.800 119.800 0.062 0.000 2.135 76 Q HA -0.144 4.174 4.340 -0.036 0.000 0.204 76 Q C 2.063 178.101 176.000 0.063 0.000 0.981 76 Q CA 2.481 58.320 55.803 0.059 0.000 0.856 76 Q CB -0.947 27.831 28.738 0.066 0.000 0.902 76 Q HN 0.199 nan 8.270 nan 0.000 0.425 77 S N 0.130 115.881 115.700 0.086 0.000 2.387 77 S HA 0.117 4.565 4.470 -0.036 0.000 0.226 77 S C 2.160 176.800 174.600 0.066 0.000 1.026 77 S CA 0.514 58.769 58.200 0.091 0.000 0.972 77 S CB -0.608 62.676 63.200 0.140 0.000 0.814 77 S HN 0.549 nan 8.310 nan 0.000 0.477 78 A N 1.923 124.771 122.820 0.047 0.000 1.898 78 A HA 0.135 4.433 4.320 -0.036 0.000 0.216 78 A C 2.208 179.797 177.584 0.009 0.000 1.181 78 A CA 1.418 53.461 52.037 0.010 0.000 0.620 78 A CB -0.884 18.100 19.000 -0.027 0.000 0.819 78 A HN 0.513 nan 8.150 nan 0.000 0.442 79 L N -0.090 121.145 121.223 0.020 0.000 2.042 79 L HA -0.094 4.224 4.340 -0.036 0.000 0.210 79 L C 2.629 179.520 176.870 0.035 0.000 1.076 79 L CA 2.238 57.093 54.840 0.026 0.000 0.749 79 L CB -0.826 41.249 42.059 0.026 0.000 0.893 79 L HN 0.345 nan 8.230 nan 0.000 0.432 80 A N -0.155 122.685 122.820 0.033 0.000 1.858 80 A HA -0.193 4.105 4.320 -0.036 0.000 0.216 80 A C 2.287 179.889 177.584 0.031 0.000 1.190 80 A CA 2.222 54.273 52.037 0.024 0.000 0.617 80 A CB -0.920 18.089 19.000 0.016 0.000 0.827 80 A HN 0.504 nan 8.150 nan 0.000 0.443 81 I N -0.296 120.304 120.570 0.050 0.000 2.179 81 I HA -0.275 3.873 4.170 -0.036 0.000 0.242 81 I C 2.966 179.215 176.117 0.219 0.000 1.088 81 I CA 1.113 62.478 61.300 0.109 0.000 1.357 81 I CB -0.380 37.714 38.000 0.157 0.000 1.051 81 I HN 0.365 nan 8.210 nan 0.000 0.409 82 A N -0.056 122.821 122.820 0.095 0.000 1.972 82 A HA -0.181 4.117 4.320 -0.036 0.000 0.219 82 A C 2.425 180.134 177.584 0.209 0.000 1.169 82 A CA 2.016 54.085 52.037 0.054 0.000 0.635 82 A CB -0.613 18.362 19.000 -0.042 0.000 0.810 82 A HN 0.394 nan 8.150 nan 0.000 0.446 83 S N 0.156 115.947 115.700 0.151 0.000 2.447 83 S HA -0.095 4.353 4.470 -0.036 0.000 0.233 83 S C 1.148 175.838 174.600 0.150 0.000 1.006 83 S CA 1.092 59.372 58.200 0.134 0.000 0.957 83 S CB -0.288 62.955 63.200 0.072 0.000 0.773 83 S HN 0.582 nan 8.310 nan 0.000 0.507 84 D N 0.341 120.836 120.400 0.159 0.000 2.348 84 D HA 0.065 4.683 4.640 -0.036 0.000 0.216 84 D C 0.792 177.188 176.300 0.159 0.000 0.970 84 D CA 0.577 54.617 54.000 0.067 0.000 0.889 84 D CB -0.125 40.552 40.800 -0.204 0.000 0.912 84 D HN 0.410 nan 8.370 nan 0.000 0.524 85 F N 0.157 120.239 119.950 0.220 0.000 2.749 85 F HA 0.228 4.733 4.527 -0.037 0.000 0.300 85 F C 1.949 177.871 175.800 0.204 0.000 1.103 85 F CA 0.226 58.379 58.000 0.255 0.000 1.342 85 F CB 0.233 39.412 39.000 0.298 0.000 1.098 85 F HN -0.036 nan 8.300 nan 0.000 0.586 86 G N 1.663 110.638 108.800 0.293 0.000 2.582 86 G HA2 -0.493 3.445 3.960 -0.036 0.000 0.288 86 G HA3 -0.493 3.445 3.960 -0.036 0.000 0.288 86 G C 1.059 176.082 174.900 0.205 0.000 1.247 86 G CA 0.671 45.888 45.100 0.195 0.000 0.972 86 G HN 0.397 nan 8.290 nan 0.000 0.557 87 K N 0.371 120.853 120.400 0.136 0.000 2.218 87 K HA -0.017 4.281 4.320 -0.036 0.000 0.205 87 K C 1.682 178.330 176.600 0.081 0.000 1.046 87 K CA 2.565 58.908 56.287 0.094 0.000 0.933 87 K CB -0.586 31.947 32.500 0.055 0.000 0.728 87 K HN 0.511 nan 8.250 nan 0.000 0.454 88 D N -0.406 120.068 120.400 0.123 0.000 2.182 88 D HA -0.068 4.550 4.640 -0.036 0.000 0.201 88 D C -0.291 175.859 176.300 -0.250 0.000 0.986 88 D CA 1.122 55.115 54.000 -0.011 0.000 0.847 88 D CB -0.031 40.855 40.800 0.144 0.000 0.942 88 D HN 0.223 nan 8.370 nan 0.000 0.467 89 F N -0.345 119.647 119.950 0.070 0.000 2.540 89 F HA 0.283 4.789 4.527 -0.036 0.000 0.317 89 F C 0.066 175.891 175.800 0.042 0.000 1.104 89 F CA -1.164 56.852 58.000 0.027 0.000 0.913 89 F CB 1.472 40.460 39.000 -0.020 0.000 1.170 89 F HN -0.355 nan 8.300 nan 0.000 0.450 90 N N 1.957 120.762 118.700 0.176 0.000 2.500 90 N HA 0.279 4.997 4.740 -0.036 0.000 0.236 90 N C 1.000 176.582 175.510 0.119 0.000 1.022 90 N CA -0.411 52.709 53.050 0.118 0.000 0.935 90 N CB 1.185 39.709 38.487 0.062 0.000 1.147 90 N HN 0.611 nan 8.380 nan 0.000 0.512 91 V N 1.388 121.369 119.914 0.111 0.000 2.688 91 V HA -0.201 3.897 4.120 -0.036 0.000 0.256 91 V C 1.908 178.034 176.094 0.054 0.000 1.084 91 V CA 1.996 64.346 62.300 0.082 0.000 1.103 91 V CB -0.918 30.947 31.823 0.071 0.000 0.688 91 V HN 0.705 nan 8.190 nan 0.000 0.480 92 S N 0.004 115.733 115.700 0.048 0.000 2.555 92 S HA -0.017 4.431 4.470 -0.036 0.000 0.230 92 S C 1.515 176.131 174.600 0.027 0.000 0.978 92 S CA 0.896 59.115 58.200 0.032 0.000 0.934 92 S CB -0.575 62.642 63.200 0.027 0.000 0.766 92 S HN 0.774 nan 8.310 nan 0.000 0.533 93 K N 0.722 121.144 120.400 0.038 0.000 2.437 93 K HA 0.375 4.673 4.320 -0.036 0.000 0.205 93 K C -0.389 176.225 176.600 0.023 0.000 1.026 93 K CA -0.224 56.081 56.287 0.031 0.000 1.153 93 K CB 0.107 32.633 32.500 0.043 0.000 0.863 93 K HN 0.438 nan 8.250 nan 0.000 0.502 94 I N 2.685 123.263 120.570 0.013 0.000 2.598 94 I HA -0.051 4.097 4.170 -0.036 0.000 0.284 94 I C 0.193 176.291 176.117 -0.030 0.000 1.140 94 I CA 0.352 61.644 61.300 -0.014 0.000 1.420 94 I CB 0.394 38.382 38.000 -0.019 0.000 1.387 94 I HN -0.127 nan 8.210 nan 0.000 0.553 95 K N 7.922 128.289 120.400 -0.055 0.000 2.389 95 K HA 0.411 4.709 4.320 -0.036 0.000 0.261 95 K C -2.551 173.991 176.600 -0.097 0.000 1.014 95 K CA -2.008 54.240 56.287 -0.064 0.000 0.920 95 K CB 1.249 33.715 32.500 -0.057 0.000 1.149 95 K HN 0.149 nan 8.250 nan 0.000 0.444 96 P HA 0.217 nan 4.420 nan 0.000 0.276 96 P C 0.276 177.514 177.300 -0.103 0.000 1.235 96 P CA -0.177 62.883 63.100 -0.066 0.000 0.772 96 P CB 0.815 32.502 31.700 -0.022 0.000 0.871 97 L N 1.684 122.836 121.223 -0.119 0.000 2.730 97 L HA 0.283 4.601 4.340 -0.036 0.000 0.236 97 L C -0.041 176.388 176.870 -0.735 0.000 1.061 97 L CA 0.356 54.964 54.840 -0.386 0.000 0.898 97 L CB 0.185 42.045 42.059 -0.332 0.000 1.270 97 L HN 0.327 nan 8.230 nan 0.000 0.500 98 Y N -0.843 119.432 120.300 -0.042 0.000 2.644 98 Y HA 0.532 5.060 4.550 -0.036 0.000 0.338 98 Y C -0.614 175.433 175.900 0.245 0.000 1.119 98 Y CA -1.446 56.626 58.100 -0.047 0.000 1.060 98 Y CB 1.842 40.129 38.460 -0.287 0.000 1.294 98 Y HN -0.067 nan 8.280 nan 0.000 0.472 99 F N -0.165 120.005 119.950 0.366 0.000 2.629 99 F HA 0.950 5.454 4.527 -0.038 0.000 0.316 99 F C -1.111 174.821 175.800 0.219 0.000 1.081 99 F CA -1.089 57.084 58.000 0.289 0.000 0.954 99 F CB 1.882 40.979 39.000 0.161 0.000 1.337 99 F HN 0.451 nan 8.300 nan 0.000 0.474 100 R N 0.934 121.613 120.500 0.298 0.000 2.734 100 R HA 0.359 4.678 4.340 -0.036 0.000 0.271 100 R C -1.573 174.920 176.300 0.321 0.000 1.021 100 R CA -0.603 55.556 56.100 0.098 0.000 0.893 100 R CB 1.425 31.433 30.300 -0.487 0.000 1.244 100 R HN 0.886 nan 8.270 nan 0.000 0.464 101 E N 1.655 122.024 120.200 0.282 0.000 2.313 101 E HA 0.528 4.856 4.350 -0.036 0.000 0.272 101 E C -0.624 176.108 176.600 0.220 0.000 1.038 101 E CA -0.585 55.883 56.400 0.114 0.000 0.863 101 E CB 1.508 31.183 29.700 -0.043 0.000 1.060 101 E HN 0.667 nan 8.360 nan 0.000 0.402 102 A N 3.498 126.388 122.820 0.118 0.000 2.425 102 A HA 0.489 4.787 4.320 -0.036 0.000 0.242 102 A C 0.538 178.021 177.584 -0.169 0.000 1.077 102 A CA -0.329 51.617 52.037 -0.151 0.000 0.781 102 A CB -0.107 18.668 19.000 -0.375 0.000 1.020 102 A HN 0.700 nan 8.150 nan 0.000 0.494 103 I N -1.739 118.687 120.570 -0.240 0.000 3.174 103 I HA 0.707 4.855 4.170 -0.036 0.000 0.313 103 I C -0.993 174.988 176.117 -0.227 0.000 1.155 103 I CA -1.256 59.930 61.300 -0.189 0.000 0.977 103 I CB 2.090 39.993 38.000 -0.161 0.000 1.248 103 I HN 0.443 nan 8.210 nan 0.000 0.453 104 I N 3.163 123.643 120.570 -0.149 0.000 2.321 104 I HA 0.338 4.486 4.170 -0.036 0.000 0.291 104 I C -0.856 175.178 176.117 -0.138 0.000 0.998 104 I CA -0.614 60.613 61.300 -0.121 0.000 1.227 104 I CB 1.695 39.677 38.000 -0.030 0.000 1.368 104 I HN 0.363 nan 8.210 nan 0.000 0.466 105 L N 7.700 128.800 121.223 -0.204 0.000 2.257 105 L HA 0.457 4.775 4.340 -0.036 0.000 0.290 105 L C 0.454 177.347 176.870 0.038 0.000 1.044 105 L CA 0.215 54.937 54.840 -0.197 0.000 0.810 105 L CB 1.191 42.947 42.059 -0.504 0.000 1.193 105 L HN 0.733 nan 8.230 nan 0.000 0.425 106 T N 1.298 115.941 114.554 0.147 0.000 2.936 106 T HA 0.500 4.828 4.350 -0.036 0.000 0.282 106 T C 0.061 175.027 174.700 0.445 0.000 1.003 106 T CA -0.958 61.309 62.100 0.278 0.000 1.005 106 T CB 1.078 70.026 68.868 0.133 0.000 1.097 106 T HN 0.496 nan 8.240 nan 0.000 0.532 107 Q N 1.188 121.161 119.800 0.289 0.000 2.474 107 Q HA 0.173 4.491 4.340 -0.036 0.000 0.256 107 Q C 0.155 176.234 176.000 0.132 0.000 1.048 107 Q CA -0.200 55.688 55.803 0.142 0.000 0.922 107 Q CB 0.426 29.120 28.738 -0.074 0.000 1.288 107 Q HN 0.528 nan 8.270 nan 0.000 0.484 108 K N 0.515 120.982 120.400 0.112 0.000 2.504 108 K HA -0.014 4.285 4.320 -0.036 0.000 0.278 108 K C 1.006 177.638 176.600 0.052 0.000 1.025 108 K CA 1.206 57.545 56.287 0.085 0.000 1.093 108 K CB -0.215 32.327 32.500 0.069 0.000 0.873 108 K HN 0.935 nan 8.250 nan 0.000 0.483 109 G N 2.868 111.697 108.800 0.048 0.000 2.225 109 G HA2 -0.347 3.591 3.960 -0.036 0.000 0.254 109 G HA3 -0.347 3.591 3.960 -0.036 0.000 0.254 109 G C 0.336 175.254 174.900 0.030 0.000 0.988 109 G CA 0.306 45.425 45.100 0.032 0.000 0.625 109 G HN 0.722 nan 8.290 nan 0.000 0.527 110 N N -0.170 118.555 118.700 0.042 0.000 2.688 110 N HA -0.146 4.572 4.740 -0.036 0.000 0.258 110 N C -0.272 175.251 175.510 0.021 0.000 1.016 110 N CA 1.330 54.403 53.050 0.038 0.000 0.747 110 N CB -0.326 38.182 38.487 0.035 0.000 0.895 110 N HN 0.429 nan 8.380 nan 0.000 0.543 111 P HA -0.147 nan 4.420 nan 0.000 0.219 111 P C 1.413 178.712 177.300 -0.000 0.000 1.146 111 P CA 1.014 64.116 63.100 0.003 0.000 0.808 111 P CB 0.123 31.819 31.700 -0.006 0.000 0.779 112 L N -1.026 120.197 121.223 0.000 0.000 2.591 112 L HA 0.138 4.456 4.340 -0.036 0.000 0.228 112 L C 0.656 177.527 176.870 0.002 0.000 1.133 112 L CA 0.109 54.946 54.840 -0.004 0.000 0.880 112 L CB -0.802 41.251 42.059 -0.010 0.000 1.033 112 L HN -0.053 nan 8.230 nan 0.000 0.450 113 K N 0.680 121.084 120.400 0.007 0.000 3.096 113 K HA -0.175 4.123 4.320 -0.036 0.000 0.266 113 K C -0.128 176.479 176.600 0.011 0.000 1.043 113 K CA 0.413 56.705 56.287 0.010 0.000 0.758 113 K CB -1.891 30.613 32.500 0.007 0.000 1.260 113 K HN 0.311 nan 8.250 nan 0.000 0.481 114 I N 1.539 122.117 120.570 0.015 0.000 2.598 114 I HA -0.068 4.080 4.170 -0.036 0.000 0.284 114 I C 1.535 177.664 176.117 0.019 0.000 1.140 114 I CA 0.300 61.610 61.300 0.017 0.000 1.420 114 I CB 0.534 38.546 38.000 0.021 0.000 1.387 114 I HN 0.095 nan 8.210 nan 0.000 0.553 115 K N 4.575 124.988 120.400 0.021 0.000 2.360 115 K HA 0.386 4.684 4.320 -0.036 0.000 0.196 115 K C 0.545 177.159 176.600 0.023 0.000 1.049 115 K CA 0.060 56.359 56.287 0.020 0.000 1.049 115 K CB 1.175 33.687 32.500 0.019 0.000 0.881 115 K HN 0.916 nan 8.250 nan 0.000 0.542 116 G N -0.105 108.714 108.800 0.031 0.000 2.333 116 G HA2 0.065 4.003 3.960 -0.036 0.000 0.288 116 G HA3 0.065 4.003 3.960 -0.036 0.000 0.288 116 G C 0.075 175.016 174.900 0.069 0.000 1.286 116 G CA -0.829 44.293 45.100 0.037 0.000 0.865 116 G HN -0.054 nan 8.290 nan 0.000 0.506 117 L N 0.111 121.380 121.223 0.077 0.000 2.056 117 L HA 0.004 4.322 4.340 -0.036 0.000 0.207 117 L C 3.016 179.993 176.870 0.178 0.000 1.078 117 L CA 1.441 56.369 54.840 0.148 0.000 0.749 117 L CB -0.353 41.738 42.059 0.054 0.000 0.901 117 L HN 0.564 nan 8.230 nan 0.000 0.433 118 K N -0.282 120.180 120.400 0.102 0.000 2.097 118 K HA -0.225 4.073 4.320 -0.036 0.000 0.206 118 K C 1.690 178.348 176.600 0.097 0.000 1.049 118 K CA 1.552 57.898 56.287 0.098 0.000 0.933 118 K CB -0.188 32.347 32.500 0.058 0.000 0.717 118 K HN 0.177 nan 8.250 nan 0.000 0.442 119 D N 1.134 121.579 120.400 0.076 0.000 2.144 119 D HA -0.108 4.511 4.640 -0.036 0.000 0.199 119 D C 1.691 178.020 176.300 0.049 0.000 0.984 119 D CA 0.846 54.877 54.000 0.052 0.000 0.834 119 D CB 0.005 40.827 40.800 0.038 0.000 0.955 119 D HN 0.080 nan 8.370 nan 0.000 0.465 120 L N -0.317 120.953 121.223 0.079 0.000 2.275 120 L HA -0.044 4.275 4.340 -0.036 0.000 0.215 120 L C 2.259 179.118 176.870 -0.019 0.000 1.119 120 L CA 0.809 55.657 54.840 0.013 0.000 0.790 120 L CB -0.230 41.850 42.059 0.035 0.000 0.919 120 L HN 0.037 nan 8.230 nan 0.000 0.443 121 A N -0.275 122.622 122.820 0.128 0.000 1.984 121 A HA -0.060 4.238 4.320 -0.036 0.000 0.214 121 A C 1.899 179.513 177.584 0.049 0.000 1.173 121 A CA 0.818 52.933 52.037 0.131 0.000 0.673 121 A CB -0.149 18.990 19.000 0.231 0.000 0.830 121 A HN 0.361 nan 8.150 nan 0.000 0.453 122 N N 0.009 118.734 118.700 0.042 0.000 2.392 122 N HA 0.061 4.779 4.740 -0.036 0.000 0.177 122 N C 0.216 175.726 175.510 0.000 0.000 1.066 122 N CA 0.509 53.573 53.050 0.023 0.000 0.895 122 N CB 0.227 38.731 38.487 0.029 0.000 0.988 122 N HN 0.482 nan 8.380 nan 0.000 0.457 123 K N 0.747 121.139 120.400 -0.013 0.000 2.132 123 K HA 0.318 4.616 4.320 -0.036 0.000 0.241 123 K C -0.272 176.298 176.600 -0.051 0.000 1.000 123 K CA -0.589 55.681 56.287 -0.027 0.000 0.911 123 K CB 1.025 33.510 32.500 -0.024 0.000 1.093 123 K HN -0.307 nan 8.250 nan 0.000 0.460 124 K N 1.702 122.072 120.400 -0.051 0.000 2.250 124 K HA 0.158 4.456 4.320 -0.036 0.000 0.285 124 K C -0.908 175.644 176.600 -0.079 0.000 1.097 124 K CA -0.285 55.962 56.287 -0.066 0.000 0.913 124 K CB 0.496 32.964 32.500 -0.053 0.000 1.179 124 K HN 0.395 nan 8.250 nan 0.000 0.462 125 V N -0.234 119.613 119.914 -0.112 0.000 2.925 125 V HA 0.570 4.668 4.120 -0.036 0.000 0.311 125 V C -0.660 175.338 176.094 -0.160 0.000 1.104 125 V CA -1.331 60.897 62.300 -0.120 0.000 0.954 125 V CB 2.109 33.862 31.823 -0.118 0.000 1.022 125 V HN 0.516 nan 8.190 nan 0.000 0.427 126 R N 3.207 123.623 120.500 -0.140 0.000 2.202 126 R HA 0.710 5.028 4.340 -0.036 0.000 0.334 126 R C -0.827 175.372 176.300 -0.168 0.000 1.036 126 R CA -0.259 55.744 56.100 -0.161 0.000 0.878 126 R CB 1.145 31.367 30.300 -0.130 0.000 1.067 126 R HN 0.736 nan 8.270 nan 0.000 0.457 127 I N 2.747 123.165 120.570 -0.252 0.000 2.441 127 I HA 0.339 4.487 4.170 -0.036 0.000 0.295 127 I C -0.337 175.625 176.117 -0.257 0.000 0.994 127 I CA -1.094 60.053 61.300 -0.254 0.000 1.144 127 I CB 1.986 39.722 38.000 -0.439 0.000 1.314 127 I HN 0.237 nan 8.210 nan 0.000 0.445 128 V N 7.657 127.486 119.914 -0.140 0.000 2.555 128 V HA 0.770 4.868 4.120 -0.036 0.000 0.302 128 V C -0.713 175.341 176.094 -0.066 0.000 1.038 128 V CA -0.388 61.809 62.300 -0.173 0.000 0.887 128 V CB 2.050 33.763 31.823 -0.182 0.000 0.991 128 V HN 0.544 nan 8.190 nan 0.000 0.434 129 V N 4.137 123.993 119.914 -0.097 0.000 2.808 129 V HA 0.760 4.858 4.120 -0.036 0.000 0.308 129 V C -3.047 173.144 176.094 0.163 0.000 1.099 129 V CA -2.397 59.956 62.300 0.088 0.000 0.920 129 V CB 1.972 33.864 31.823 0.116 0.000 1.014 129 V HN 0.751 nan 8.190 nan 0.000 0.425 130 P HA 0.503 nan 4.420 nan 0.000 0.282 130 P C -0.835 176.639 177.300 0.290 0.000 1.262 130 P CA 0.305 63.535 63.100 0.217 0.000 0.773 130 P CB 0.606 32.438 31.700 0.220 0.000 0.879 131 E N 1.858 122.228 120.200 0.282 0.000 2.275 131 E HA 0.269 4.597 4.350 -0.036 0.000 0.270 131 E C 1.064 177.745 176.600 0.135 0.000 0.882 131 E CA -0.625 55.916 56.400 0.235 0.000 0.758 131 E CB 2.121 31.975 29.700 0.256 0.000 1.195 131 E HN 0.423 nan 8.360 nan 0.000 0.419 132 G N 1.879 110.738 108.800 0.099 0.000 2.443 132 G HA2 -0.048 3.890 3.960 -0.036 0.000 0.219 132 G HA3 -0.048 3.890 3.960 -0.036 0.000 0.219 132 G C 0.897 175.810 174.900 0.022 0.000 1.131 132 G CA 0.677 45.813 45.100 0.060 0.000 0.775 132 G HN 0.784 nan 8.290 nan 0.000 0.547 133 A N -1.378 121.441 122.820 -0.001 0.000 2.826 133 A HA 0.136 4.434 4.320 -0.036 0.000 0.274 133 A C 2.143 179.713 177.584 -0.024 0.000 1.443 133 A CA 1.767 53.785 52.037 -0.032 0.000 0.833 133 A CB -1.705 17.274 19.000 -0.035 0.000 1.023 133 A HN 2.363 nan 8.150 nan 0.000 0.600 134 G N -2.442 106.349 108.800 -0.016 0.000 2.162 134 G HA2 -0.298 3.640 3.960 -0.036 0.000 0.260 134 G HA3 -0.298 3.640 3.960 -0.036 0.000 0.260 134 G C 0.587 175.470 174.900 -0.028 0.000 0.976 134 G CA 1.195 46.283 45.100 -0.020 0.000 0.655 134 G HN 1.083 nan 8.290 nan 0.000 0.533 135 K N -0.596 119.788 120.400 -0.028 0.000 2.517 135 K HA 0.357 4.655 4.320 -0.036 0.000 0.210 135 K C 0.341 176.911 176.600 -0.049 0.000 1.166 135 K CA 0.634 56.896 56.287 -0.042 0.000 1.030 135 K CB 1.271 33.749 32.500 -0.036 0.000 0.974 135 K HN 0.382 nan 8.250 nan 0.000 0.585 136 S N 1.234 116.917 115.700 -0.027 0.000 2.541 136 S HA 0.452 4.900 4.470 -0.036 0.000 0.280 136 S C -1.423 173.179 174.600 0.004 0.000 1.112 136 S CA -0.686 57.501 58.200 -0.022 0.000 0.925 136 S CB 0.827 64.031 63.200 0.007 0.000 1.067 136 S HN 0.035 nan 8.310 nan 0.000 0.479 137 N N 2.876 121.576 118.700 -0.000 0.000 2.527 137 N HA 0.308 5.026 4.740 -0.036 0.000 0.236 137 N C -0.824 174.750 175.510 0.106 0.000 0.999 137 N CA -0.149 52.925 53.050 0.040 0.000 0.935 137 N CB 1.459 39.952 38.487 0.009 0.000 1.132 137 N HN 0.572 nan 8.380 nan 0.000 0.511 138 T N -1.012 113.629 114.554 0.146 0.000 2.900 138 T HA 0.215 4.543 4.350 -0.036 0.000 0.295 138 T C 1.225 176.088 174.700 0.271 0.000 1.044 138 T CA -0.640 61.593 62.100 0.222 0.000 0.995 138 T CB 0.843 69.842 68.868 0.219 0.000 1.072 138 T HN 0.343 nan 8.240 nan 0.000 0.473 139 S N 2.250 118.172 115.700 0.370 0.000 2.469 139 S HA 0.046 4.494 4.470 -0.036 0.000 0.238 139 S C 2.082 177.014 174.600 0.552 0.000 0.998 139 S CA 1.145 59.614 58.200 0.449 0.000 0.957 139 S CB -0.624 62.903 63.200 0.545 0.000 0.764 139 S HN 0.928 nan 8.310 nan 0.000 0.514 140 G N 0.955 110.024 108.800 0.448 0.000 2.511 140 G HA2 0.086 4.024 3.960 -0.036 0.000 0.217 140 G HA3 0.086 4.024 3.960 -0.036 0.000 0.217 140 G C 0.503 175.569 174.900 0.277 0.000 1.133 140 G CA 0.259 45.570 45.100 0.351 0.000 0.792 140 G HN 0.505 nan 8.290 nan 0.000 0.539 141 T N 1.217 115.914 114.554 0.238 0.000 2.792 141 T HA 0.383 4.711 4.350 -0.036 0.000 0.286 141 T C 1.492 176.260 174.700 0.113 0.000 0.970 141 T CA 1.147 63.345 62.100 0.162 0.000 1.187 141 T CB 0.521 69.461 68.868 0.120 0.000 0.915 141 T HN 0.887 nan 8.240 nan 0.000 0.529 142 G N 2.491 111.317 108.800 0.043 0.000 2.195 142 G HA2 -0.302 3.636 3.960 -0.036 0.000 0.246 142 G HA3 -0.302 3.636 3.960 -0.036 0.000 0.246 142 G C 1.036 175.878 174.900 -0.097 0.000 0.984 142 G CA 0.177 45.236 45.100 -0.069 0.000 0.633 142 G HN 0.613 nan 8.290 nan 0.000 0.525 143 V N 2.184 122.110 119.914 0.020 0.000 2.244 143 V HA -0.116 3.982 4.120 -0.036 0.000 0.244 143 V C 2.754 178.827 176.094 -0.036 0.000 1.042 143 V CA 2.674 64.989 62.300 0.025 0.000 1.006 143 V CB -0.890 30.960 31.823 0.045 0.000 0.641 143 V HN 0.790 nan 8.190 nan 0.000 0.446 144 W N 2.399 123.691 121.300 -0.013 0.000 2.358 144 W HA -0.217 4.425 4.660 -0.030 0.000 0.303 144 W C 2.094 178.518 176.519 -0.159 0.000 1.208 144 W CA 1.732 59.029 57.345 -0.081 0.000 1.274 144 W CB -0.865 28.653 29.460 0.097 0.000 1.138 144 W HN 0.579 nan 8.180 nan 0.000 0.515 145 E N 0.611 120.144 120.200 -1.112 0.000 2.152 145 E HA -0.209 4.119 4.350 -0.036 0.000 0.192 145 E C 1.432 177.748 176.600 -0.474 0.000 0.983 145 E CA 1.507 57.242 56.400 -1.109 0.000 0.818 145 E CB -0.646 28.287 29.700 -1.277 0.000 0.758 145 E HN 0.015 nan 8.360 nan 0.000 0.467 146 D N 0.547 120.749 120.400 -0.329 0.000 2.178 146 D HA -0.059 4.559 4.640 -0.036 0.000 0.202 146 D C 2.007 178.224 176.300 -0.138 0.000 0.974 146 D CA 1.119 55.011 54.000 -0.181 0.000 0.841 146 D CB -0.030 40.706 40.800 -0.107 0.000 0.953 146 D HN 0.311 nan 8.370 nan 0.000 0.478 147 M N -0.464 119.047 119.600 -0.148 0.000 2.115 147 M HA -0.042 4.416 4.480 -0.036 0.000 0.261 147 M C 2.101 178.315 176.300 -0.145 0.000 1.079 147 M CA 0.724 55.948 55.300 -0.127 0.000 1.143 147 M CB -0.105 32.419 32.600 -0.127 0.000 1.332 147 M HN -0.055 nan 8.290 nan 0.000 0.421 148 I N 0.917 121.359 120.570 -0.213 0.000 2.493 148 I HA -0.078 4.070 4.170 -0.036 0.000 0.254 148 I C 2.208 178.262 176.117 -0.104 0.000 1.160 148 I CA 1.099 62.281 61.300 -0.197 0.000 1.445 148 I CB -0.647 37.144 38.000 -0.348 0.000 1.086 148 I HN 0.233 nan 8.210 nan 0.000 0.433 149 G N -0.155 108.571 108.800 -0.124 0.000 2.470 149 G HA2 -0.235 3.703 3.960 -0.036 0.000 0.220 149 G HA3 -0.235 3.703 3.960 -0.036 0.000 0.220 149 G C 1.792 176.658 174.900 -0.058 0.000 1.121 149 G CA 0.273 45.319 45.100 -0.089 0.000 0.766 149 G HN 0.341 nan 8.290 nan 0.000 0.553 150 R N 0.224 120.689 120.500 -0.059 0.000 2.339 150 R HA -0.004 4.314 4.340 -0.036 0.000 0.199 150 R C 2.592 178.879 176.300 -0.021 0.000 1.018 150 R CA 1.145 57.224 56.100 -0.036 0.000 1.036 150 R CB -0.153 30.128 30.300 -0.032 0.000 0.899 150 R HN 0.504 nan 8.270 nan 0.000 0.473 151 T N -2.416 112.126 114.554 -0.020 0.000 3.055 151 T HA -0.083 4.245 4.350 -0.036 0.000 0.265 151 T C 0.700 175.401 174.700 0.002 0.000 1.111 151 T CA 0.111 62.209 62.100 -0.003 0.000 1.118 151 T CB 0.015 68.887 68.868 0.007 0.000 0.909 151 T HN 0.269 nan 8.240 nan 0.000 0.501 152 Q N 0.667 120.465 119.800 -0.004 0.000 2.453 152 Q HA -0.190 4.128 4.340 -0.036 0.000 0.294 152 Q C -0.867 175.138 176.000 0.009 0.000 1.295 152 Q CA 0.875 56.678 55.803 -0.000 0.000 0.853 152 Q CB -1.858 26.880 28.738 -0.001 0.000 1.193 152 Q HN 0.770 nan 8.270 nan 0.000 0.461 153 D N -0.932 119.478 120.400 0.017 0.000 2.602 153 D HA 0.293 4.911 4.640 -0.036 0.000 0.245 153 D C 0.179 176.502 176.300 0.039 0.000 1.325 153 D CA -0.543 53.473 54.000 0.026 0.000 0.952 153 D CB 0.860 41.678 40.800 0.030 0.000 1.317 153 D HN 0.047 nan 8.370 nan 0.000 0.577 154 I N 4.034 124.627 120.570 0.038 0.000 2.361 154 I HA -0.099 4.049 4.170 -0.036 0.000 0.251 154 I C 2.010 178.167 176.117 0.066 0.000 1.133 154 I CA 1.512 62.843 61.300 0.050 0.000 1.413 154 I CB -0.036 37.989 38.000 0.041 0.000 1.073 154 I HN 0.459 nan 8.210 nan 0.000 0.424 155 K N -0.627 119.806 120.400 0.056 0.000 2.057 155 K HA -0.165 4.133 4.320 -0.036 0.000 0.207 155 K C 1.954 178.601 176.600 0.079 0.000 1.049 155 K CA 1.946 58.268 56.287 0.060 0.000 0.931 155 K CB -0.177 32.349 32.500 0.045 0.000 0.714 155 K HN 0.334 nan 8.250 nan 0.000 0.440 156 T N 1.256 115.858 114.554 0.080 0.000 2.777 156 T HA -0.080 4.248 4.350 -0.036 0.000 0.266 156 T C 1.781 176.576 174.700 0.158 0.000 1.040 156 T CA 1.363 63.525 62.100 0.104 0.000 1.141 156 T CB -0.134 68.782 68.868 0.081 0.000 0.868 156 T HN 0.169 nan 8.240 nan 0.000 0.444 157 I N 1.067 121.725 120.570 0.147 0.000 2.179 157 I HA -0.237 3.911 4.170 -0.036 0.000 0.242 157 I C 2.804 179.085 176.117 0.274 0.000 1.088 157 I CA 1.428 62.858 61.300 0.218 0.000 1.357 157 I CB -0.438 37.656 38.000 0.156 0.000 1.051 157 I HN 0.286 nan 8.210 nan 0.000 0.409 158 Q N 0.487 120.397 119.800 0.184 0.000 2.050 158 Q HA -0.206 4.112 4.340 -0.036 0.000 0.202 158 Q C 2.065 178.143 176.000 0.131 0.000 0.980 158 Q CA 1.585 57.480 55.803 0.154 0.000 0.840 158 Q CB -0.198 28.601 28.738 0.102 0.000 0.898 158 Q HN 0.480 nan 8.270 nan 0.000 0.424 159 N N 0.252 119.024 118.700 0.121 0.000 2.120 159 N HA -0.155 4.563 4.740 -0.036 0.000 0.188 159 N C 1.417 176.972 175.510 0.075 0.000 1.024 159 N CA 0.992 54.090 53.050 0.080 0.000 0.852 159 N CB -0.412 38.121 38.487 0.075 0.000 1.003 159 N HN 0.186 nan 8.380 nan 0.000 0.424 160 F N 1.980 121.933 119.950 0.006 0.000 2.102 160 F HA -0.105 4.405 4.527 -0.030 0.000 0.298 160 F C 2.605 178.300 175.800 -0.175 0.000 1.105 160 F CA 1.314 59.287 58.000 -0.045 0.000 1.239 160 F CB -0.052 38.976 39.000 0.047 0.000 0.991 160 F HN -0.083 nan 8.300 nan 0.000 0.474 161 R N 0.556 121.124 120.500 0.114 0.000 2.096 161 R HA -0.198 4.120 4.340 -0.036 0.000 0.235 161 R C 1.889 178.095 176.300 -0.157 0.000 1.127 161 R CA 2.020 58.045 56.100 -0.125 0.000 0.968 161 R CB -0.644 29.733 30.300 0.128 0.000 0.861 161 R HN 0.448 nan 8.270 nan 0.000 0.440 162 N N 0.076 118.728 118.700 -0.079 0.000 2.364 162 N HA -0.118 4.600 4.740 -0.036 0.000 0.183 162 N C 0.883 176.291 175.510 -0.170 0.000 1.022 162 N CA 0.701 53.697 53.050 -0.089 0.000 0.883 162 N CB -0.008 38.453 38.487 -0.042 0.000 0.965 162 N HN 0.232 nan 8.380 nan 0.000 0.438 163 N N 0.599 119.137 118.700 -0.271 0.000 2.412 163 N HA 0.103 4.821 4.740 -0.036 0.000 0.184 163 N C -0.167 175.098 175.510 -0.409 0.000 1.101 163 N CA 0.198 53.050 53.050 -0.329 0.000 0.881 163 N CB 0.365 38.617 38.487 -0.392 0.000 0.969 163 N HN 0.218 nan 8.380 nan 0.000 0.459 164 I N 1.962 122.239 120.570 -0.490 0.000 2.494 164 I HA -0.043 4.105 4.170 -0.036 0.000 0.289 164 I C 1.607 177.451 176.117 -0.455 0.000 1.106 164 I CA -0.258 60.687 61.300 -0.591 0.000 1.369 164 I CB 0.846 38.315 38.000 -0.885 0.000 1.410 164 I HN -0.117 nan 8.210 nan 0.000 0.523 165 V N 3.482 123.172 119.914 -0.373 0.000 3.174 165 V HA 0.412 4.510 4.120 -0.036 0.000 0.254 165 V C 0.804 176.748 176.094 -0.251 0.000 1.120 165 V CA 0.594 62.741 62.300 -0.256 0.000 1.114 165 V CB -0.134 31.573 31.823 -0.192 0.000 0.756 165 V HN 0.718 nan 8.190 nan 0.000 0.467 166 A N -0.206 122.404 122.820 -0.350 0.000 2.465 166 A HA 0.753 5.051 4.320 -0.036 0.000 0.292 166 A C -1.364 175.998 177.584 -0.369 0.000 1.041 166 A CA -0.360 51.518 52.037 -0.264 0.000 0.718 166 A CB 0.862 19.761 19.000 -0.168 0.000 1.266 166 A HN 0.202 nan 8.150 nan 0.000 0.403 167 F N 2.105 122.026 119.950 -0.048 0.000 2.410 167 F HA 0.529 5.039 4.527 -0.028 0.000 0.349 167 F C 0.662 176.454 175.800 -0.014 0.000 1.117 167 F CA -0.316 57.677 58.000 -0.012 0.000 1.104 167 F CB 1.995 41.011 39.000 0.026 0.000 1.122 167 F HN 0.526 nan 8.300 nan 0.000 0.483 168 V N 2.042 122.045 119.914 0.149 0.000 2.815 168 V HA 0.579 4.677 4.120 -0.036 0.000 0.314 168 V C -2.219 173.930 176.094 0.092 0.000 1.064 168 V CA -2.123 60.217 62.300 0.068 0.000 0.952 168 V CB 2.000 33.805 31.823 -0.031 0.000 1.020 168 V HN 0.462 nan 8.190 nan 0.000 0.439 169 P HA 0.022 nan 4.420 nan 0.000 0.226 169 P C -0.221 177.134 177.300 0.091 0.000 1.153 169 P CA 1.076 64.217 63.100 0.068 0.000 0.777 169 P CB -0.160 31.561 31.700 0.036 0.000 0.794 170 N N -3.734 115.020 118.700 0.091 0.000 3.046 170 N HA 0.146 4.864 4.740 -0.036 0.000 0.243 170 N C 0.232 175.805 175.510 0.105 0.000 1.452 170 N CA -0.730 52.405 53.050 0.141 0.000 0.882 170 N CB -0.148 38.435 38.487 0.160 0.000 1.425 170 N HN -0.462 nan 8.380 nan 0.000 0.517 171 S N -0.894 114.917 115.700 0.185 0.000 2.399 171 S HA -0.013 4.435 4.470 -0.036 0.000 0.231 171 S C 1.758 176.246 174.600 -0.187 0.000 1.022 171 S CA 1.399 59.622 58.200 0.038 0.000 0.983 171 S CB -0.896 62.389 63.200 0.141 0.000 0.803 171 S HN 0.747 nan 8.310 nan 0.000 0.480 172 G N 1.164 110.013 108.800 0.081 0.000 2.442 172 G HA2 -0.184 3.754 3.960 -0.036 0.000 0.219 172 G HA3 -0.184 3.754 3.960 -0.036 0.000 0.219 172 G C 1.542 176.407 174.900 -0.058 0.000 1.141 172 G CA 1.182 46.347 45.100 0.109 0.000 0.763 172 G HN 0.536 nan 8.290 nan 0.000 0.554 173 S N 0.920 116.574 115.700 -0.076 0.000 2.383 173 S HA 0.062 4.510 4.470 -0.036 0.000 0.227 173 S C 2.770 177.207 174.600 -0.273 0.000 1.026 173 S CA 1.044 59.173 58.200 -0.118 0.000 0.981 173 S CB -0.285 62.876 63.200 -0.064 0.000 0.818 173 S HN 0.583 nan 8.310 nan 0.000 0.472 174 A N 1.985 124.531 122.820 -0.458 0.000 1.898 174 A HA -0.106 4.192 4.320 -0.036 0.000 0.216 174 A C 2.073 178.967 177.584 -1.150 0.000 1.181 174 A CA 1.544 53.060 52.037 -0.867 0.000 0.620 174 A CB -0.550 17.708 19.000 -1.236 0.000 0.819 174 A HN 0.442 nan 8.150 nan 0.000 0.442 175 R N -0.082 119.727 120.500 -1.153 0.000 2.081 175 R HA -0.177 4.141 4.340 -0.036 0.000 0.235 175 R C 2.263 178.421 176.300 -0.236 0.000 1.131 175 R CA 1.997 57.642 56.100 -0.759 0.000 0.960 175 R CB -0.273 29.874 30.300 -0.254 0.000 0.856 175 R HN 0.540 nan 8.270 nan 0.000 0.436 176 K N 0.329 120.623 120.400 -0.175 0.000 2.026 176 K HA -0.130 4.168 4.320 -0.036 0.000 0.208 176 K C 2.156 178.708 176.600 -0.080 0.000 1.048 176 K CA 1.123 57.370 56.287 -0.065 0.000 0.929 176 K CB -0.154 32.320 32.500 -0.044 0.000 0.713 176 K HN 0.179 nan 8.250 nan 0.000 0.439 177 L N 0.904 122.041 121.223 -0.145 0.000 2.012 177 L HA -0.194 4.124 4.340 -0.036 0.000 0.210 177 L C 2.154 178.966 176.870 -0.097 0.000 1.073 177 L CA 1.760 56.522 54.840 -0.131 0.000 0.748 177 L CB -0.804 41.150 42.059 -0.176 0.000 0.891 177 L HN 0.253 nan 8.230 nan 0.000 0.431 178 F N 0.736 120.527 119.950 -0.265 0.000 2.134 178 F HA -0.200 4.321 4.527 -0.010 0.000 0.299 178 F C 2.388 178.148 175.800 -0.066 0.000 1.097 178 F CA 1.688 59.593 58.000 -0.158 0.000 1.264 178 F CB -0.179 38.727 39.000 -0.158 0.000 1.001 178 F HN 0.134 nan 8.300 nan 0.000 0.479 179 A N -0.446 122.429 122.820 0.092 0.000 2.015 179 A HA -0.186 4.112 4.320 -0.036 0.000 0.219 179 A C 1.938 179.490 177.584 -0.054 0.000 1.163 179 A CA 1.466 53.535 52.037 0.053 0.000 0.646 179 A CB -0.672 18.395 19.000 0.112 0.000 0.806 179 A HN 0.611 nan 8.150 nan 0.000 0.448 180 Q N -0.446 119.309 119.800 -0.075 0.000 2.322 180 Q HA 0.045 4.363 4.340 -0.036 0.000 0.203 180 Q C -0.643 175.283 176.000 -0.123 0.000 0.923 180 Q CA 0.151 55.906 55.803 -0.080 0.000 0.949 180 Q CB 0.256 28.956 28.738 -0.063 0.000 1.039 180 Q HN 0.532 nan 8.270 nan 0.000 0.496 181 D N 0.209 120.487 120.400 -0.202 0.000 2.870 181 D HA -0.182 4.436 4.640 -0.036 0.000 0.228 181 D C 0.513 176.700 176.300 -0.188 0.000 1.147 181 D CA 0.654 54.509 54.000 -0.240 0.000 0.757 181 D CB -0.697 39.999 40.800 -0.172 0.000 1.091 181 D HN 0.355 nan 8.370 nan 0.000 0.429 182 Q N -1.166 118.530 119.800 -0.172 0.000 2.425 182 Q HA 0.351 4.669 4.340 -0.036 0.000 0.204 182 Q C 0.790 176.710 176.000 -0.133 0.000 0.933 182 Q CA 0.833 56.557 55.803 -0.132 0.000 0.939 182 Q CB 0.962 29.633 28.738 -0.112 0.000 1.044 182 Q HN 0.501 nan 8.270 nan 0.000 0.513 183 A N 0.051 122.779 122.820 -0.153 0.000 2.515 183 A HA 0.436 4.734 4.320 -0.036 0.000 0.298 183 A C -0.336 177.187 177.584 -0.102 0.000 1.059 183 A CA -0.627 51.350 52.037 -0.100 0.000 0.698 183 A CB 1.192 20.175 19.000 -0.028 0.000 1.289 183 A HN -0.113 nan 8.150 nan 0.000 0.404 184 D N 0.512 120.881 120.400 -0.052 0.000 2.271 184 D HA 0.295 4.913 4.640 -0.036 0.000 0.206 184 D C 0.687 177.061 176.300 0.122 0.000 0.967 184 D CA 1.724 55.712 54.000 -0.019 0.000 0.867 184 D CB 0.523 41.297 40.800 -0.042 0.000 0.960 184 D HN 0.755 nan 8.370 nan 0.000 0.509 185 A N 0.317 123.225 122.820 0.147 0.000 2.455 185 A HA 0.439 4.737 4.320 -0.036 0.000 0.300 185 A C -2.050 175.680 177.584 0.243 0.000 1.040 185 A CA -0.625 51.530 52.037 0.197 0.000 0.697 185 A CB 1.742 20.773 19.000 0.052 0.000 1.265 185 A HN 0.096 nan 8.150 nan 0.000 0.407 186 W N 5.069 126.358 121.300 -0.018 0.000 2.475 186 W HA 0.596 5.225 4.660 -0.053 0.000 0.320 186 W C -1.535 174.876 176.519 -0.180 0.000 1.022 186 W CA -1.777 55.485 57.345 -0.138 0.000 1.240 186 W CB 0.774 30.056 29.460 -0.297 0.000 1.328 186 W HN 0.445 nan 8.180 nan 0.000 0.439 187 I N 6.944 127.575 120.570 0.101 0.000 2.421 187 I HA 0.158 4.306 4.170 -0.036 0.000 0.291 187 I C 0.718 176.572 176.117 -0.438 0.000 1.089 187 I CA 0.456 61.676 61.300 -0.133 0.000 1.354 187 I CB -0.255 37.765 38.000 0.034 0.000 1.413 187 I HN 0.498 nan 8.210 nan 0.000 0.513 188 T N 5.523 119.607 114.554 -0.784 0.000 2.590 188 T HA 0.587 4.915 4.350 -0.036 0.000 0.282 188 T C -1.720 172.448 174.700 -0.886 0.000 0.989 188 T CA -0.461 61.008 62.100 -1.051 0.000 1.091 188 T CB 0.770 68.542 68.868 -1.827 0.000 1.460 188 T HN 0.407 nan 8.240 nan 0.000 0.499 189 W N 0.652 121.841 121.300 -0.185 0.000 2.639 189 W HA 0.546 5.188 4.660 -0.030 0.000 0.347 189 W C 1.098 177.545 176.519 -0.118 0.000 1.067 189 W CA -0.836 56.463 57.345 -0.077 0.000 1.218 189 W CB 0.815 30.305 29.460 0.049 0.000 1.393 189 W HN 0.534 nan 8.180 nan 0.000 0.557 190 I N 2.329 122.953 120.570 0.090 0.000 2.248 190 I HA -0.337 3.811 4.170 -0.036 0.000 0.248 190 I C 2.142 178.230 176.117 -0.048 0.000 1.107 190 I CA 2.145 63.426 61.300 -0.031 0.000 1.373 190 I CB -0.556 37.404 38.000 -0.065 0.000 1.055 190 I HN 0.550 nan 8.210 nan 0.000 0.418 191 D N -1.215 119.117 120.400 -0.114 0.000 2.178 191 D HA -0.287 4.331 4.640 -0.036 0.000 0.201 191 D C 1.992 178.277 176.300 -0.025 0.000 0.980 191 D CA 1.214 55.134 54.000 -0.133 0.000 0.842 191 D CB -0.997 39.615 40.800 -0.314 0.000 0.948 191 D HN 0.541 nan 8.370 nan 0.000 0.472 192 W N 1.437 122.730 121.300 -0.011 0.000 2.388 192 W HA -0.084 4.555 4.660 -0.034 0.000 0.294 192 W C 3.137 179.625 176.519 -0.052 0.000 1.212 192 W CA 1.365 58.702 57.345 -0.014 0.000 1.271 192 W CB -0.342 29.029 29.460 -0.148 0.000 1.126 192 W HN -0.032 nan 8.180 nan 0.000 0.535 193 S N 0.049 115.807 115.700 0.096 0.000 2.357 193 S HA -0.146 4.302 4.470 -0.036 0.000 0.221 193 S C 2.066 176.689 174.600 0.039 0.000 1.031 193 S CA 1.130 59.349 58.200 0.032 0.000 0.982 193 S CB -0.243 62.935 63.200 -0.037 0.000 0.853 193 S HN -0.018 nan 8.310 nan 0.000 0.458 194 K N 1.355 121.767 120.400 0.020 0.000 2.097 194 K HA 0.070 4.368 4.320 -0.036 0.000 0.206 194 K C 2.284 178.908 176.600 0.042 0.000 1.049 194 K CA 1.247 57.532 56.287 -0.005 0.000 0.933 194 K CB -0.921 31.559 32.500 -0.033 0.000 0.717 194 K HN 0.340 nan 8.250 nan 0.000 0.442 195 S N 1.173 116.947 115.700 0.122 0.000 2.481 195 S HA -0.010 4.438 4.470 -0.036 0.000 0.231 195 S C 0.548 175.209 174.600 0.102 0.000 0.996 195 S CA 0.524 58.808 58.200 0.140 0.000 0.942 195 S CB 0.004 63.178 63.200 -0.044 0.000 0.768 195 S HN 0.278 nan 8.310 nan 0.000 0.520 196 N N 0.941 119.710 118.700 0.115 0.000 2.733 196 N HA 0.177 4.895 4.740 -0.036 0.000 0.271 196 N C -2.553 173.024 175.510 0.112 0.000 1.720 196 N CA -0.901 52.234 53.050 0.141 0.000 0.803 196 N CB 1.457 40.084 38.487 0.233 0.000 1.208 196 N HN 0.141 nan 8.380 nan 0.000 0.498 197 P HA -0.148 nan 4.420 nan 0.000 0.219 197 P C 0.750 178.094 177.300 0.074 0.000 1.146 197 P CA 1.367 64.499 63.100 0.053 0.000 0.808 197 P CB 0.300 32.015 31.700 0.026 0.000 0.779 198 D N -1.467 118.989 120.400 0.093 0.000 2.348 198 D HA -0.047 4.571 4.640 -0.036 0.000 0.211 198 D C 1.672 178.055 176.300 0.139 0.000 0.998 198 D CA 0.192 54.252 54.000 0.100 0.000 0.873 198 D CB -0.278 40.578 40.800 0.093 0.000 0.925 198 D HN 0.083 nan 8.370 nan 0.000 0.524 199 I N 1.156 121.832 120.570 0.176 0.000 2.260 199 I HA 0.167 4.315 4.170 -0.036 0.000 0.237 199 I C 1.708 178.026 176.117 0.335 0.000 1.075 199 I CA 1.080 62.537 61.300 0.261 0.000 1.376 199 I CB -0.986 37.198 38.000 0.307 0.000 1.107 199 I HN 0.121 nan 8.210 nan 0.000 0.420 200 G N -0.692 108.270 108.800 0.270 0.000 2.975 200 G HA2 0.506 4.444 3.960 -0.036 0.000 0.291 200 G HA3 0.506 4.444 3.960 -0.036 0.000 0.291 200 G C -1.300 173.692 174.900 0.152 0.000 1.334 200 G CA -0.149 45.136 45.100 0.308 0.000 0.843 200 G HN 0.015 nan 8.290 nan 0.000 0.548 201 T N 0.822 115.458 114.554 0.137 0.000 2.791 201 T HA 0.630 4.958 4.350 -0.036 0.000 0.288 201 T C 0.238 174.955 174.700 0.027 0.000 0.999 201 T CA 0.043 62.185 62.100 0.070 0.000 0.952 201 T CB 1.184 70.094 68.868 0.070 0.000 0.938 201 T HN 0.907 nan 8.240 nan 0.000 0.444 202 A N 3.378 126.194 122.820 -0.006 0.000 2.409 202 A HA 0.604 4.902 4.320 -0.036 0.000 0.262 202 A C -0.053 177.517 177.584 -0.023 0.000 1.113 202 A CA -0.354 51.660 52.037 -0.040 0.000 0.790 202 A CB 0.204 19.173 19.000 -0.052 0.000 1.046 202 A HN 0.682 nan 8.150 nan 0.000 0.496 203 V N 2.511 122.406 119.914 -0.031 0.000 2.444 203 V HA 0.555 4.653 4.120 -0.036 0.000 0.294 203 V C 0.713 176.790 176.094 -0.028 0.000 1.022 203 V CA -0.428 61.862 62.300 -0.017 0.000 0.850 203 V CB 1.249 33.070 31.823 -0.002 0.000 0.992 203 V HN 1.196 nan 8.190 nan 0.000 0.426 204 A N 5.914 128.724 122.820 -0.017 0.000 2.462 204 A HA 0.607 4.905 4.320 -0.036 0.000 0.243 204 A C -0.141 177.432 177.584 -0.018 0.000 1.076 204 A CA -0.036 51.990 52.037 -0.019 0.000 0.773 204 A CB 0.034 19.033 19.000 -0.001 0.000 1.010 204 A HN 0.773 nan 8.150 nan 0.000 0.493 205 I N 1.227 121.777 120.570 -0.035 0.000 2.472 205 I HA 0.139 4.287 4.170 -0.036 0.000 0.290 205 I C 0.217 176.323 176.117 -0.019 0.000 1.016 205 I CA -0.441 60.839 61.300 -0.033 0.000 1.348 205 I CB 1.090 39.049 38.000 -0.068 0.000 1.417 205 I HN 0.702 nan 8.210 nan 0.000 0.521 206 E N 5.305 125.502 120.200 -0.006 0.000 2.765 206 E HA -0.109 4.219 4.350 -0.036 0.000 0.256 206 E C 0.662 177.268 176.600 0.010 0.000 0.935 206 E CA 0.251 56.654 56.400 0.006 0.000 0.954 206 E CB 0.222 29.927 29.700 0.008 0.000 0.908 206 E HN 0.296 nan 8.360 nan 0.000 0.500 207 K N 2.575 122.994 120.400 0.032 0.000 2.160 207 K HA -0.172 4.126 4.320 -0.036 0.000 0.206 207 K C 0.891 177.527 176.600 0.061 0.000 1.047 207 K CA 1.531 57.856 56.287 0.063 0.000 0.930 207 K CB -0.155 32.390 32.500 0.075 0.000 0.720 207 K HN 0.626 nan 8.250 nan 0.000 0.450 208 D N -0.527 119.895 120.400 0.037 0.000 2.349 208 D HA -0.058 4.560 4.640 -0.036 0.000 0.224 208 D C 1.524 177.833 176.300 0.015 0.000 1.029 208 D CA 0.358 54.376 54.000 0.030 0.000 0.879 208 D CB -0.116 40.697 40.800 0.022 0.000 0.906 208 D HN 0.182 nan 8.370 nan 0.000 0.528 209 L N -0.500 120.724 121.223 0.001 0.000 2.766 209 L HA 0.237 4.555 4.340 -0.036 0.000 0.241 209 L C 0.908 177.750 176.870 -0.048 0.000 1.080 209 L CA -0.212 54.613 54.840 -0.025 0.000 0.909 209 L CB 0.600 42.637 42.059 -0.037 0.000 1.277 209 L HN -0.076 nan 8.230 nan 0.000 0.510 210 V N 2.437 122.311 119.914 -0.066 0.000 2.872 210 V HA 0.112 4.210 4.120 -0.036 0.000 0.307 210 V C 0.075 176.052 176.094 -0.195 0.000 1.072 210 V CA -0.313 61.889 62.300 -0.163 0.000 1.148 210 V CB 1.525 33.200 31.823 -0.248 0.000 0.954 210 V HN 0.058 nan 8.190 nan 0.000 0.490 211 V N 4.948 124.742 119.914 -0.201 0.000 2.881 211 V HA 0.672 4.770 4.120 -0.036 0.000 0.316 211 V C -1.195 174.804 176.094 -0.159 0.000 1.070 211 V CA -0.903 61.349 62.300 -0.080 0.000 0.976 211 V CB 1.638 33.505 31.823 0.074 0.000 1.038 211 V HN 0.729 nan 8.190 nan 0.000 0.446 212 Y N 1.513 121.921 120.300 0.179 0.000 2.350 212 Y HA 0.781 5.311 4.550 -0.034 0.000 0.338 212 Y C 0.406 176.393 175.900 0.145 0.000 0.961 212 Y CA -0.684 57.538 58.100 0.203 0.000 1.100 212 Y CB 1.933 40.426 38.460 0.056 0.000 1.179 212 Y HN 0.598 nan 8.280 nan 0.000 0.454 213 R N 0.484 121.091 120.500 0.178 0.000 2.873 213 R HA 0.698 5.016 4.340 -0.036 0.000 0.264 213 R C -0.540 175.804 176.300 0.074 0.000 1.026 213 R CA -1.024 55.087 56.100 0.018 0.000 1.002 213 R CB 2.028 32.223 30.300 -0.174 0.000 1.174 213 R HN 0.743 nan 8.270 nan 0.000 0.488 214 T N -1.573 113.059 114.554 0.131 0.000 2.943 214 T HA 0.457 4.785 4.350 -0.036 0.000 0.284 214 T C -0.434 174.455 174.700 0.315 0.000 1.015 214 T CA -0.642 61.618 62.100 0.266 0.000 1.042 214 T CB 1.038 70.009 68.868 0.173 0.000 1.055 214 T HN 0.390 nan 8.240 nan 0.000 0.500 215 F N 2.906 122.982 119.950 0.210 0.000 2.385 215 F HA 0.613 5.117 4.527 -0.037 0.000 0.336 215 F C -0.272 175.512 175.800 -0.026 0.000 1.100 215 F CA -0.583 57.402 58.000 -0.025 0.000 1.116 215 F CB 0.910 39.614 39.000 -0.494 0.000 1.166 215 F HN 0.958 nan 8.300 nan 0.000 0.511 216 N N 3.517 121.672 118.700 -0.909 0.000 2.610 216 N HA 0.660 5.378 4.740 -0.036 0.000 0.264 216 N C -1.755 173.313 175.510 -0.737 0.000 1.348 216 N CA -0.701 51.969 53.050 -0.633 0.000 0.819 216 N CB 1.979 40.312 38.487 -0.257 0.000 1.521 216 N HN 0.502 nan 8.380 nan 0.000 0.497 217 V N -2.814 116.888 119.914 -0.354 0.000 3.007 217 V HA 0.759 4.857 4.120 -0.036 0.000 0.311 217 V C -0.824 175.235 176.094 -0.059 0.000 1.120 217 V CA -0.866 61.335 62.300 -0.165 0.000 0.980 217 V CB 1.757 33.555 31.823 -0.042 0.000 1.033 217 V HN 0.913 nan 8.190 nan 0.000 0.429 218 I N 2.093 122.669 120.570 0.009 0.000 2.571 218 I HA 0.834 4.983 4.170 -0.036 0.000 0.289 218 I C 0.004 176.248 176.117 0.212 0.000 1.115 218 I CA -0.679 60.673 61.300 0.087 0.000 1.045 218 I CB 1.747 39.799 38.000 0.087 0.000 1.238 218 I HN 1.180 nan 8.210 nan 0.000 0.424 219 A N 7.152 130.072 122.820 0.167 0.000 2.327 219 A HA 0.475 4.773 4.320 -0.036 0.000 0.283 219 A C -0.271 177.332 177.584 0.031 0.000 1.127 219 A CA -0.626 51.496 52.037 0.142 0.000 0.810 219 A CB 0.548 19.589 19.000 0.068 0.000 1.066 219 A HN 0.773 nan 8.150 nan 0.000 0.492 220 K N 2.166 122.447 120.400 -0.198 0.000 2.336 220 K HA 0.153 4.452 4.320 -0.036 0.000 0.262 220 K C -0.545 175.836 176.600 -0.366 0.000 0.992 220 K CA -0.317 55.507 56.287 -0.771 0.000 0.927 220 K CB 0.484 32.508 32.500 -0.792 0.000 0.956 220 K HN 0.529 nan 8.250 nan 0.000 0.495 221 E N 0.761 120.742 120.200 -0.364 0.000 2.415 221 E HA 0.029 4.357 4.350 -0.036 0.000 0.263 221 E C 0.801 177.318 176.600 -0.138 0.000 0.995 221 E CA 1.225 57.519 56.400 -0.177 0.000 0.915 221 E CB 0.551 30.170 29.700 -0.135 0.000 0.951 221 E HN 0.914 nan 8.360 nan 0.000 0.449 222 G N 2.189 110.940 108.800 -0.082 0.000 2.221 222 G HA2 -0.264 3.675 3.960 -0.036 0.000 0.265 222 G HA3 -0.264 3.675 3.960 -0.036 0.000 0.265 222 G C 0.478 175.346 174.900 -0.052 0.000 1.041 222 G CA 0.174 45.240 45.100 -0.056 0.000 0.807 222 G HN 0.777 nan 8.290 nan 0.000 0.502 223 A N 0.157 122.945 122.820 -0.054 0.000 2.531 223 A HA 0.625 4.923 4.320 -0.036 0.000 0.236 223 A C 1.294 178.875 177.584 -0.004 0.000 1.062 223 A CA 0.948 52.967 52.037 -0.031 0.000 0.760 223 A CB 0.217 19.208 19.000 -0.014 0.000 0.995 223 A HN 2.148 nan 8.150 nan 0.000 0.501 224 S N 1.897 117.602 115.700 0.008 0.000 2.589 224 S HA 0.142 4.590 4.470 -0.036 0.000 0.265 224 S C 1.204 175.823 174.600 0.032 0.000 1.342 224 S CA 0.002 58.213 58.200 0.018 0.000 1.005 224 S CB 0.791 64.003 63.200 0.021 0.000 0.909 224 S HN 0.713 nan 8.310 nan 0.000 0.555 225 K N 0.811 121.231 120.400 0.034 0.000 2.057 225 K HA -0.135 4.164 4.320 -0.036 0.000 0.207 225 K C 1.853 178.495 176.600 0.069 0.000 1.049 225 K CA 1.862 58.176 56.287 0.045 0.000 0.931 225 K CB -0.619 31.904 32.500 0.038 0.000 0.714 225 K HN 0.770 nan 8.250 nan 0.000 0.440 226 E N -0.513 119.728 120.200 0.070 0.000 2.110 226 E HA -0.108 4.220 4.350 -0.036 0.000 0.193 226 E C 1.912 178.584 176.600 0.119 0.000 0.988 226 E CA 1.667 58.127 56.400 0.100 0.000 0.804 226 E CB -0.189 29.555 29.700 0.073 0.000 0.745 226 E HN 0.270 nan 8.360 nan 0.000 0.458 227 T N 0.627 115.234 114.554 0.089 0.000 2.737 227 T HA -0.154 4.174 4.350 -0.036 0.000 0.265 227 T C 1.724 176.499 174.700 0.125 0.000 1.038 227 T CA 1.262 63.425 62.100 0.105 0.000 1.144 227 T CB -0.196 68.717 68.868 0.075 0.000 0.866 227 T HN 0.205 nan 8.240 nan 0.000 0.434 228 Q N 0.696 120.551 119.800 0.091 0.000 2.124 228 Q HA -0.141 4.177 4.340 -0.036 0.000 0.202 228 Q C 2.076 178.131 176.000 0.092 0.000 0.977 228 Q CA 1.337 57.187 55.803 0.077 0.000 0.850 228 Q CB -0.190 28.581 28.738 0.056 0.000 0.901 228 Q HN 0.423 nan 8.270 nan 0.000 0.429 229 D N 0.109 120.583 120.400 0.124 0.000 2.117 229 D HA -0.147 4.471 4.640 -0.036 0.000 0.197 229 D C 1.436 177.823 176.300 0.145 0.000 0.987 229 D CA 0.854 54.953 54.000 0.164 0.000 0.829 229 D CB -0.219 40.717 40.800 0.227 0.000 0.961 229 D HN 0.134 nan 8.370 nan 0.000 0.460 230 F N 1.248 121.140 119.950 -0.096 0.000 2.163 230 F HA -0.085 4.420 4.527 -0.037 0.000 0.297 230 F C 2.099 177.831 175.800 -0.113 0.000 1.094 230 F CA 0.723 58.512 58.000 -0.352 0.000 1.290 230 F CB -0.115 38.649 39.000 -0.394 0.000 1.017 230 F HN -0.142 nan 8.300 nan 0.000 0.483 231 I N 0.603 121.156 120.570 -0.029 0.000 2.151 231 I HA -0.362 3.786 4.170 -0.036 0.000 0.243 231 I C 2.683 178.741 176.117 -0.097 0.000 1.080 231 I CA 1.609 62.869 61.300 -0.067 0.000 1.339 231 I CB -1.799 36.216 38.000 0.026 0.000 1.039 231 I HN 0.238 nan 8.210 nan 0.000 0.409 232 A N 0.047 122.847 122.820 -0.033 0.000 1.908 232 A HA -0.292 4.006 4.320 -0.036 0.000 0.218 232 A C 2.305 179.875 177.584 -0.023 0.000 1.181 232 A CA 1.503 53.535 52.037 -0.008 0.000 0.627 232 A CB -1.181 17.847 19.000 0.047 0.000 0.818 232 A HN 0.493 nan 8.150 nan 0.000 0.445 233 Y N 0.560 120.743 120.300 -0.195 0.000 2.315 233 Y HA -0.113 4.415 4.550 -0.037 0.000 0.288 233 Y C 1.788 177.542 175.900 -0.243 0.000 1.154 233 Y CA 1.397 59.375 58.100 -0.203 0.000 1.229 233 Y CB -0.258 38.011 38.460 -0.319 0.000 0.980 233 Y HN 0.242 nan 8.280 nan 0.000 0.540 234 L N -1.074 119.967 121.223 -0.303 0.000 2.456 234 L HA -0.155 4.164 4.340 -0.036 0.000 0.224 234 L C 1.655 178.501 176.870 -0.041 0.000 1.148 234 L CA 1.199 55.933 54.840 -0.177 0.000 0.825 234 L CB -0.347 41.656 42.059 -0.095 0.000 0.937 234 L HN 0.074 nan 8.230 nan 0.000 0.450 235 S N -1.249 114.386 115.700 -0.109 0.000 2.578 235 S HA 0.078 4.526 4.470 -0.036 0.000 0.231 235 S C 0.804 175.345 174.600 -0.097 0.000 0.994 235 S CA -0.280 57.868 58.200 -0.087 0.000 0.956 235 S CB 0.279 63.416 63.200 -0.105 0.000 0.870 235 S HN 0.470 nan 8.310 nan 0.000 0.494 236 S N 1.122 116.707 115.700 -0.192 0.000 2.614 236 S HA 0.378 4.826 4.470 -0.036 0.000 0.265 236 S C 1.011 175.514 174.600 -0.162 0.000 1.303 236 S CA -0.496 57.581 58.200 -0.204 0.000 1.000 236 S CB 1.016 63.986 63.200 -0.383 0.000 0.935 236 S HN 0.111 nan 8.310 nan 0.000 0.551 237 K N 1.251 121.591 120.400 -0.100 0.000 2.063 237 K HA -0.164 4.134 4.320 -0.036 0.000 0.208 237 K C 2.107 178.657 176.600 -0.083 0.000 1.048 237 K CA 2.089 58.341 56.287 -0.059 0.000 0.928 237 K CB -0.357 32.127 32.500 -0.026 0.000 0.713 237 K HN 0.784 nan 8.250 nan 0.000 0.442 238 E N 0.157 120.277 120.200 -0.133 0.000 2.077 238 E HA -0.184 4.144 4.350 -0.036 0.000 0.193 238 E C 2.029 178.523 176.600 -0.177 0.000 0.989 238 E CA 1.337 57.664 56.400 -0.121 0.000 0.800 238 E CB -0.596 29.071 29.700 -0.054 0.000 0.746 238 E HN 0.361 nan 8.360 nan 0.000 0.452 239 A N 2.236 124.866 122.820 -0.317 0.000 1.873 239 A HA -0.179 4.119 4.320 -0.036 0.000 0.215 239 A C 2.204 179.774 177.584 -0.023 0.000 1.186 239 A CA 1.722 53.619 52.037 -0.234 0.000 0.616 239 A CB -0.428 18.404 19.000 -0.279 0.000 0.823 239 A HN 0.170 nan 8.150 nan 0.000 0.442 240 K N -0.625 119.791 120.400 0.027 0.000 2.074 240 K HA -0.232 4.066 4.320 -0.036 0.000 0.209 240 K C 2.100 178.705 176.600 0.007 0.000 1.048 240 K CA 1.700 58.037 56.287 0.084 0.000 0.926 240 K CB -0.127 32.423 32.500 0.084 0.000 0.713 240 K HN 0.485 nan 8.250 nan 0.000 0.444 241 E N 1.372 121.554 120.200 -0.030 0.000 2.106 241 E HA -0.115 4.213 4.350 -0.036 0.000 0.192 241 E C 1.717 178.276 176.600 -0.069 0.000 0.984 241 E CA 1.133 57.507 56.400 -0.044 0.000 0.806 241 E CB -0.134 29.539 29.700 -0.044 0.000 0.750 241 E HN 0.276 nan 8.360 nan 0.000 0.458 242 I N -0.399 120.107 120.570 -0.108 0.000 2.202 242 I HA -0.217 3.932 4.170 -0.036 0.000 0.242 242 I C 1.859 177.900 176.117 -0.127 0.000 1.091 242 I CA 0.820 62.035 61.300 -0.143 0.000 1.368 242 I CB -0.334 37.532 38.000 -0.223 0.000 1.058 242 I HN 0.065 nan 8.210 nan 0.000 0.410 243 F N 1.372 121.163 119.950 -0.265 0.000 2.091 243 F HA -0.289 4.216 4.527 -0.037 0.000 0.299 243 F C 2.602 178.359 175.800 -0.072 0.000 1.103 243 F CA 1.832 59.621 58.000 -0.352 0.000 1.228 243 F CB -0.556 37.838 39.000 -1.009 0.000 0.984 243 F HN -0.038 nan 8.300 nan 0.000 0.477 244 K N 0.684 121.114 120.400 0.050 0.000 2.103 244 K HA -0.220 4.078 4.320 -0.036 0.000 0.207 244 K C 1.988 178.570 176.600 -0.030 0.000 1.048 244 K CA 1.543 57.832 56.287 0.003 0.000 0.930 244 K CB -0.126 32.354 32.500 -0.032 0.000 0.716 244 K HN 0.183 nan 8.250 nan 0.000 0.444 245 K N -0.568 119.784 120.400 -0.080 0.000 2.152 245 K HA -0.173 4.125 4.320 -0.036 0.000 0.206 245 K C 1.408 177.820 176.600 -0.313 0.000 1.048 245 K CA 1.489 57.639 56.287 -0.228 0.000 0.933 245 K CB -0.085 32.206 32.500 -0.347 0.000 0.721 245 K HN 0.279 nan 8.250 nan 0.000 0.447 246 Y N -0.641 119.633 120.300 -0.044 0.000 2.468 246 Y HA 0.143 4.670 4.550 -0.038 0.000 0.268 246 Y C 1.344 177.144 175.900 -0.167 0.000 1.177 246 Y CA 0.352 58.421 58.100 -0.052 0.000 1.265 246 Y CB 1.028 39.515 38.460 0.044 0.000 1.103 246 Y HN 0.236 nan 8.280 nan 0.000 0.522 247 G N -1.571 107.201 108.800 -0.047 0.000 2.176 247 G HA2 -0.253 3.686 3.960 -0.036 0.000 0.232 247 G HA3 -0.253 3.686 3.960 -0.036 0.000 0.232 247 G C -0.336 174.412 174.900 -0.254 0.000 0.986 247 G CA -0.598 44.396 45.100 -0.176 0.000 0.643 247 G HN 0.260 nan 8.290 nan 0.000 0.522 248 W N 1.179 122.421 121.300 -0.097 0.000 2.311 248 W HA 0.780 5.420 4.660 -0.033 0.000 0.310 248 W C 0.909 177.256 176.519 -0.287 0.000 1.274 248 W CA -0.557 56.672 57.345 -0.193 0.000 1.215 248 W CB 0.556 29.872 29.460 -0.239 0.000 1.227 248 W HN 0.135 nan 8.180 nan 0.000 0.523 249 R N 1.314 121.638 120.500 -0.292 0.000 2.919 249 R HA 0.370 4.688 4.340 -0.036 0.000 0.260 249 R C 0.585 176.517 176.300 -0.612 0.000 1.067 249 R CA -0.848 54.935 56.100 -0.529 0.000 1.003 249 R CB 1.866 31.707 30.300 -0.764 0.000 1.192 249 R HN 0.488 nan 8.270 nan 0.000 0.488 250 E N -0.467 119.450 120.200 -0.473 0.000 2.399 250 E HA 0.071 4.399 4.350 -0.036 0.000 0.205 250 E C -0.524 176.122 176.600 0.076 0.000 0.906 250 E CA 0.234 56.496 56.400 -0.229 0.000 0.998 250 E CB 0.691 30.254 29.700 -0.227 0.000 1.002 250 E HN 0.566 nan 8.360 nan 0.000 0.501 251 H N 0.000 119.165 119.070 0.158 0.000 2.539 251 H HA 0.000 4.534 4.556 -0.036 0.000 0.296 251 H CA 0.000 56.181 56.048 0.222 0.000 1.023 251 H CB 0.000 29.819 29.762 0.095 0.000 1.292 251 H HN 0.000 nan 8.280 nan 0.000 0.496