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 3gaq_1_B DATA FIRST_RESID 0 DATA SEQUENCE ANQPDWADEA ANGAHQDAWK SLKARVENVY YMVKATYKND PVWGNDFTcV DATA SEQUENCE GVMANDVNED EKSIQAEFLF MNNADTNMQF ATEKVTAVKM YGYNRENAFR DATA SEQUENCE YETEDGQVFT DVIAYSDDNc DVIYVPGTDG NEEGYELWTT DYDNIPANcL DATA SEQUENCE NKFNEYAVGR ETRDVFTSAc LE 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.535 177.584 -0.081 0.000 1.274 0 A CA 0.000 52.009 52.037 -0.046 0.000 0.836 0 A CB 0.000 18.966 19.000 -0.057 0.000 0.831 1 N N 1.947 120.605 118.700 -0.069 0.000 2.527 1 N HA 0.529 5.267 4.740 -0.003 0.000 0.236 1 N C -0.428 174.972 175.510 -0.183 0.000 0.999 1 N CA 0.211 53.208 53.050 -0.089 0.000 0.935 1 N CB 0.540 39.010 38.487 -0.027 0.000 1.132 1 N HN 0.749 nan 8.380 nan 0.000 0.511 2 Q N 0.997 120.604 119.800 -0.321 0.000 2.687 2 Q HA 0.593 4.931 4.340 -0.003 0.000 0.295 2 Q C -3.035 172.574 176.000 -0.653 0.000 0.920 2 Q CA -1.575 53.835 55.803 -0.655 0.000 0.766 2 Q CB 0.823 28.994 28.738 -0.945 0.000 1.467 2 Q HN 0.109 nan 8.270 nan 0.000 0.415 3 P HA 0.249 nan 4.420 nan 0.000 0.281 3 P C -0.431 176.327 177.300 -0.904 0.000 1.249 3 P CA -0.348 62.156 63.100 -0.993 0.000 0.810 3 P CB 0.610 31.323 31.700 -1.645 0.000 1.008 4 D N 0.321 120.391 120.400 -0.548 0.000 2.228 4 D HA -0.148 4.490 4.640 -0.003 0.000 0.203 4 D C 1.512 177.681 176.300 -0.217 0.000 0.988 4 D CA 1.151 54.980 54.000 -0.285 0.000 0.864 4 D CB -0.233 40.506 40.800 -0.102 0.000 0.928 4 D HN 0.617 nan 8.370 nan 0.000 0.469 5 W N 0.519 121.695 121.300 -0.208 0.000 2.584 5 W HA 0.314 4.972 4.660 -0.003 0.000 0.264 5 W C 0.501 176.987 176.519 -0.055 0.000 1.264 5 W CA 0.039 57.266 57.345 -0.197 0.000 1.306 5 W CB -0.463 28.619 29.460 -0.631 0.000 1.110 5 W HN -0.139 nan 8.180 nan 0.000 0.606 6 A N 2.739 125.397 122.820 -0.269 0.000 2.981 6 A HA 0.065 4.383 4.320 -0.003 0.000 0.280 6 A C -0.607 177.069 177.584 0.154 0.000 1.797 6 A CA 0.632 52.700 52.037 0.051 0.000 1.456 6 A CB -0.894 17.893 19.000 -0.356 0.000 1.057 6 A HN 0.212 nan 8.150 nan 0.000 0.602 7 D N 1.842 122.397 120.400 0.259 0.000 2.330 7 D HA 0.096 4.734 4.640 -0.003 0.000 0.249 7 D C 0.713 177.042 176.300 0.048 0.000 1.306 7 D CA -0.350 53.707 54.000 0.095 0.000 0.956 7 D CB 0.604 41.451 40.800 0.078 0.000 1.261 7 D HN 0.577 nan 8.370 nan 0.000 0.544 8 E N 2.388 122.441 120.200 -0.245 0.000 2.085 8 E HA -0.211 4.137 4.350 -0.003 0.000 0.194 8 E C 1.666 178.181 176.600 -0.141 0.000 0.994 8 E CA 1.539 57.686 56.400 -0.422 0.000 0.801 8 E CB 0.286 29.446 29.700 -0.900 0.000 0.743 8 E HN 0.504 nan 8.360 nan 0.000 0.453 9 A N 1.076 123.835 122.820 -0.103 0.000 1.845 9 A HA -0.110 4.208 4.320 -0.003 0.000 0.215 9 A C 2.410 179.997 177.584 0.005 0.000 1.195 9 A CA 2.005 54.016 52.037 -0.044 0.000 0.616 9 A CB -0.943 18.036 19.000 -0.034 0.000 0.832 9 A HN 0.417 nan 8.150 nan 0.000 0.443 10 A N -0.879 121.963 122.820 0.037 0.000 2.014 10 A HA -0.046 4.272 4.320 -0.003 0.000 0.218 10 A C 1.547 179.215 177.584 0.140 0.000 1.163 10 A CA 1.515 53.603 52.037 0.085 0.000 0.652 10 A CB -0.445 18.613 19.000 0.097 0.000 0.808 10 A HN 0.712 nan 8.150 nan 0.000 0.449 11 N N -1.954 116.844 118.700 0.164 0.000 2.118 11 N HA 0.125 4.863 4.740 -0.003 0.000 0.226 11 N C 1.418 177.061 175.510 0.223 0.000 1.305 11 N CA 0.337 53.545 53.050 0.264 0.000 0.890 11 N CB 0.546 39.251 38.487 0.364 0.000 1.118 11 N HN 0.348 nan 8.380 nan 0.000 0.511 12 G N 0.990 109.870 108.800 0.134 0.000 2.422 12 G HA2 -0.169 3.789 3.960 -0.003 0.000 0.218 12 G HA3 -0.169 3.789 3.960 -0.003 0.000 0.218 12 G C 1.621 176.555 174.900 0.057 0.000 1.140 12 G CA 0.851 46.042 45.100 0.152 0.000 0.775 12 G HN 0.309 nan 8.290 nan 0.000 0.545 13 A N 0.484 123.250 122.820 -0.090 0.000 1.978 13 A HA -0.094 4.224 4.320 -0.003 0.000 0.220 13 A C 1.783 179.186 177.584 -0.303 0.000 1.170 13 A CA 1.621 53.511 52.037 -0.245 0.000 0.636 13 A CB -0.535 18.209 19.000 -0.426 0.000 0.810 13 A HN 0.577 nan 8.150 nan 0.000 0.448 14 H N -1.639 117.446 119.070 0.024 0.000 2.487 14 H HA 0.352 4.906 4.556 -0.003 0.000 0.290 14 H C -0.071 175.204 175.328 -0.088 0.000 1.081 14 H CA -0.018 55.962 56.048 -0.113 0.000 1.116 14 H CB 0.308 29.936 29.762 -0.225 0.000 1.560 14 H HN 0.532 nan 8.280 nan 0.000 0.548 15 Q N 0.921 120.778 119.800 0.095 0.000 2.333 15 Q HA 0.063 4.401 4.340 -0.003 0.000 0.365 15 Q C -0.834 175.216 176.000 0.082 0.000 0.882 15 Q CA -0.296 55.564 55.803 0.096 0.000 1.124 15 Q CB 0.981 29.838 28.738 0.198 0.000 1.345 15 Q HN 0.205 nan 8.270 nan 0.000 0.409 16 D N 0.262 120.692 120.400 0.051 0.000 2.453 16 D HA 0.237 4.875 4.640 -0.003 0.000 0.223 16 D C 0.769 177.114 176.300 0.075 0.000 1.183 16 D CA -0.151 53.894 54.000 0.074 0.000 0.933 16 D CB 0.985 41.818 40.800 0.055 0.000 1.038 16 D HN 0.370 nan 8.370 nan 0.000 0.513 17 A N 4.686 127.574 122.820 0.114 0.000 1.930 17 A HA -0.138 4.180 4.320 -0.003 0.000 0.217 17 A C 2.012 179.807 177.584 0.352 0.000 1.175 17 A CA 0.579 52.736 52.037 0.201 0.000 0.627 17 A CB -0.888 18.234 19.000 0.203 0.000 0.815 17 A HN 0.811 nan 8.150 nan 0.000 0.443 18 W N 0.771 122.117 121.300 0.078 0.000 2.436 18 W HA -0.121 4.538 4.660 -0.003 0.000 0.284 18 W C 1.964 178.484 176.519 0.003 0.000 1.225 18 W CA 1.564 58.923 57.345 0.024 0.000 1.271 18 W CB -0.031 29.430 29.460 0.002 0.000 1.114 18 W HN 0.376 nan 8.180 nan 0.000 0.559 19 K N 0.382 120.686 120.400 -0.160 0.000 2.097 19 K HA -0.176 4.142 4.320 -0.003 0.000 0.205 19 K C 2.362 178.820 176.600 -0.236 0.000 1.050 19 K CA 1.640 57.762 56.287 -0.275 0.000 0.938 19 K CB -0.420 32.014 32.500 -0.109 0.000 0.718 19 K HN -0.080 nan 8.250 nan 0.000 0.442 20 S N 0.737 116.375 115.700 -0.104 0.000 2.368 20 S HA -0.086 4.382 4.470 -0.003 0.000 0.225 20 S C 1.841 176.336 174.600 -0.174 0.000 1.030 20 S CA 0.989 59.134 58.200 -0.091 0.000 0.999 20 S CB -0.206 63.003 63.200 0.014 0.000 0.844 20 S HN 0.323 nan 8.310 nan 0.000 0.459 21 L N 0.903 122.030 121.223 -0.159 0.000 1.994 21 L HA -0.115 4.223 4.340 -0.003 0.000 0.208 21 L C 2.656 179.243 176.870 -0.471 0.000 1.071 21 L CA 1.505 56.111 54.840 -0.390 0.000 0.745 21 L CB -0.396 41.468 42.059 -0.325 0.000 0.892 21 L HN 0.288 nan 8.230 nan 0.000 0.431 22 K N -0.482 119.513 120.400 -0.674 0.000 2.209 22 K HA -0.136 4.182 4.320 -0.003 0.000 0.204 22 K C 1.989 178.386 176.600 -0.338 0.000 1.048 22 K CA 1.054 56.980 56.287 -0.602 0.000 0.940 22 K CB -0.056 31.954 32.500 -0.816 0.000 0.729 22 K HN 0.308 nan 8.250 nan 0.000 0.451 23 A N 1.054 123.701 122.820 -0.288 0.000 2.019 23 A HA -0.136 4.182 4.320 -0.003 0.000 0.219 23 A C 1.884 179.438 177.584 -0.051 0.000 1.164 23 A CA 1.082 53.044 52.037 -0.125 0.000 0.644 23 A CB -0.241 18.723 19.000 -0.059 0.000 0.805 23 A HN 0.210 nan 8.150 nan 0.000 0.449 24 R N -0.549 119.835 120.500 -0.193 0.000 2.307 24 R HA -0.019 4.319 4.340 -0.003 0.000 0.199 24 R C 1.724 177.979 176.300 -0.075 0.000 1.000 24 R CA 1.025 57.050 56.100 -0.125 0.000 1.023 24 R CB -0.166 29.963 30.300 -0.284 0.000 0.908 24 R HN 0.561 nan 8.270 nan 0.000 0.473 25 V N -2.593 117.261 119.914 -0.101 0.000 3.506 25 V HA 0.075 4.194 4.120 -0.003 0.000 0.263 25 V C 1.047 177.116 176.094 -0.042 0.000 1.203 25 V CA 0.971 63.224 62.300 -0.078 0.000 1.133 25 V CB 0.376 32.142 31.823 -0.096 0.000 0.802 25 V HN 0.067 nan 8.190 nan 0.000 0.459 26 E N 0.937 121.123 120.200 -0.024 0.000 2.244 26 E HA 0.259 4.607 4.350 -0.003 0.000 0.196 26 E C 0.139 176.746 176.600 0.012 0.000 0.939 26 E CA 0.330 56.726 56.400 -0.007 0.000 0.884 26 E CB 0.279 29.974 29.700 -0.008 0.000 0.850 26 E HN 0.601 nan 8.360 nan 0.000 0.481 27 N N 0.053 118.780 118.700 0.044 0.000 2.225 27 N HA 0.236 4.974 4.740 -0.003 0.000 0.298 27 N C -1.083 174.462 175.510 0.058 0.000 1.076 27 N CA -0.506 52.562 53.050 0.032 0.000 0.792 27 N CB 2.501 40.987 38.487 -0.002 0.000 1.498 27 N HN -0.193 nan 8.380 nan 0.000 0.474 28 V N 2.223 122.115 119.914 -0.038 0.000 2.655 28 V HA 0.066 4.184 4.120 -0.003 0.000 0.300 28 V C -0.495 175.448 176.094 -0.252 0.000 1.044 28 V CA 0.318 62.527 62.300 -0.152 0.000 1.095 28 V CB -0.467 31.166 31.823 -0.317 0.000 0.952 28 V HN 0.452 nan 8.190 nan 0.000 0.485 29 Y N 3.891 124.010 120.300 -0.302 0.000 2.387 29 Y HA 0.609 5.157 4.550 -0.003 0.000 0.336 29 Y C -0.239 175.519 175.900 -0.238 0.000 1.067 29 Y CA -0.716 57.308 58.100 -0.127 0.000 1.114 29 Y CB 1.466 40.001 38.460 0.125 0.000 1.208 29 Y HN 0.521 nan 8.280 nan 0.000 0.458 30 Y N 2.202 122.619 120.300 0.195 0.000 2.468 30 Y HA 0.422 4.970 4.550 -0.003 0.000 0.342 30 Y C 0.048 175.837 175.900 -0.185 0.000 1.021 30 Y CA -1.271 56.754 58.100 -0.125 0.000 1.079 30 Y CB 1.637 39.803 38.460 -0.491 0.000 1.226 30 Y HN 0.432 nan 8.280 nan 0.000 0.460 31 M N 4.527 123.810 119.600 -0.528 0.000 2.151 31 M HA 0.200 4.678 4.480 -0.003 0.000 0.349 31 M C 0.305 176.379 176.300 -0.377 0.000 1.284 31 M CA -0.383 54.328 55.300 -0.982 0.000 1.173 31 M CB 0.436 32.046 32.600 -1.650 0.000 1.469 31 M HN 0.863 nan 8.290 nan 0.000 0.439 32 V N 2.634 122.397 119.914 -0.252 0.000 2.407 32 V HA 0.139 4.257 4.120 -0.003 0.000 0.245 32 V C 0.560 176.550 176.094 -0.174 0.000 1.041 32 V CA 1.083 63.312 62.300 -0.118 0.000 1.040 32 V CB -0.528 31.250 31.823 -0.075 0.000 0.671 32 V HN 0.781 nan 8.190 nan 0.000 0.455 33 K N -0.413 119.818 120.400 -0.281 0.000 2.512 33 K HA 0.861 5.179 4.320 -0.003 0.000 0.263 33 K C -0.908 175.602 176.600 -0.151 0.000 0.966 33 K CA -0.004 56.148 56.287 -0.225 0.000 0.851 33 K CB 2.526 34.857 32.500 -0.282 0.000 1.395 33 K HN 0.467 nan 8.250 nan 0.000 0.440 34 A N -0.352 122.491 122.820 0.039 0.000 2.588 34 A HA 0.567 4.885 4.320 -0.003 0.000 0.290 34 A C -0.215 177.536 177.584 0.279 0.000 1.136 34 A CA -0.433 51.736 52.037 0.219 0.000 0.681 34 A CB 1.294 20.299 19.000 0.008 0.000 1.282 34 A HN 0.739 nan 8.150 nan 0.000 0.421 35 T N -2.512 112.277 114.554 0.392 0.000 3.132 35 T HA 0.508 4.856 4.350 -0.003 0.000 0.274 35 T C -0.127 174.769 174.700 0.326 0.000 1.011 35 T CA 0.676 62.969 62.100 0.322 0.000 0.899 35 T CB -0.839 68.240 68.868 0.352 0.000 1.089 35 T HN 1.433 nan 8.240 nan 0.000 0.543 36 Y N -1.363 119.023 120.300 0.142 0.000 2.644 36 Y HA 0.787 5.335 4.550 -0.003 0.000 0.338 36 Y C 0.395 176.285 175.900 -0.017 0.000 1.119 36 Y CA -1.710 56.451 58.100 0.102 0.000 1.060 36 Y CB 1.433 39.995 38.460 0.170 0.000 1.294 36 Y HN -0.256 nan 8.280 nan 0.000 0.472 37 K N 0.062 120.459 120.400 -0.004 0.000 2.335 37 K HA 0.279 4.597 4.320 -0.003 0.000 0.195 37 K C -0.596 176.007 176.600 0.005 0.000 1.058 37 K CA 0.262 56.430 56.287 -0.198 0.000 0.988 37 K CB 0.354 32.808 32.500 -0.076 0.000 0.880 37 K HN 0.568 nan 8.250 nan 0.000 0.513 38 N N 1.483 120.382 118.700 0.332 0.000 2.354 38 N HA 0.167 4.905 4.740 -0.003 0.000 0.287 38 N C -1.768 174.026 175.510 0.473 0.000 1.016 38 N CA -0.394 52.875 53.050 0.365 0.000 0.871 38 N CB 2.102 40.704 38.487 0.192 0.000 1.299 38 N HN -0.010 nan 8.380 nan 0.000 0.482 39 D N 0.724 121.329 120.400 0.341 0.000 2.738 39 D HA 0.400 5.038 4.640 -0.003 0.000 0.237 39 D C -1.695 174.460 176.300 -0.241 0.000 1.123 39 D CA -1.873 52.150 54.000 0.038 0.000 0.856 39 D CB 2.571 43.292 40.800 -0.131 0.000 1.552 39 D HN 0.139 nan 8.370 nan 0.000 0.480 40 P HA -0.075 nan 4.420 nan 0.000 0.223 40 P C 0.912 177.744 177.300 -0.780 0.000 1.151 40 P CA 0.535 63.320 63.100 -0.526 0.000 0.787 40 P CB 0.564 31.884 31.700 -0.635 0.000 0.788 41 V N -2.126 117.155 119.914 -1.054 0.000 2.581 41 V HA 0.030 4.148 4.120 -0.003 0.000 0.240 41 V C 2.205 177.641 176.094 -1.095 0.000 1.054 41 V CA 1.047 62.602 62.300 -1.240 0.000 1.076 41 V CB -1.076 29.721 31.823 -1.709 0.000 0.748 41 V HN 0.040 nan 8.190 nan 0.000 0.474 42 W N 0.559 121.434 121.300 -0.708 0.000 2.523 42 W HA 0.483 5.141 4.660 -0.003 0.000 0.278 42 W C 1.299 177.589 176.519 -0.382 0.000 1.236 42 W CA 0.790 57.686 57.345 -0.747 0.000 1.306 42 W CB -0.015 28.747 29.460 -1.164 0.000 1.101 42 W HN 0.405 nan 8.180 nan 0.000 0.577 43 G N 0.092 108.848 108.800 -0.073 0.000 2.408 43 G HA2 -0.170 3.788 3.960 -0.003 0.000 0.682 43 G HA3 -0.170 3.788 3.960 -0.003 0.000 0.682 43 G C -0.965 174.052 174.900 0.195 0.000 1.303 43 G CA -1.150 43.986 45.100 0.060 0.000 0.966 43 G HN -0.068 nan 8.290 nan 0.000 0.560 44 N N 0.874 119.660 118.700 0.144 0.000 2.530 44 N HA 0.376 5.114 4.740 -0.003 0.000 0.273 44 N C 0.420 176.013 175.510 0.138 0.000 1.173 44 N CA 0.797 53.930 53.050 0.139 0.000 0.967 44 N CB 1.079 39.612 38.487 0.078 0.000 1.109 44 N HN 0.900 nan 8.380 nan 0.000 0.453 45 D N 1.218 121.662 120.400 0.073 0.000 2.802 45 D HA -0.224 4.414 4.640 -0.003 0.000 0.229 45 D C -0.784 175.502 176.300 -0.023 0.000 1.203 45 D CA 0.577 54.552 54.000 -0.041 0.000 0.712 45 D CB -1.324 39.457 40.800 -0.032 0.000 0.973 45 D HN 0.407 nan 8.370 nan 0.000 0.407 46 F N -0.656 119.281 119.950 -0.022 0.000 2.389 46 F HA 0.706 5.232 4.527 -0.003 0.000 0.337 46 F C 0.792 176.536 175.800 -0.093 0.000 1.112 46 F CA -0.036 57.953 58.000 -0.019 0.000 1.192 46 F CB 1.130 40.152 39.000 0.035 0.000 1.185 46 F HN 0.071 nan 8.300 nan 0.000 0.552 47 T N -2.105 112.508 114.554 0.098 0.000 2.787 47 T HA 0.370 4.718 4.350 -0.003 0.000 0.297 47 T C -0.469 174.221 174.700 -0.017 0.000 1.221 47 T CA -0.662 61.413 62.100 -0.041 0.000 1.006 47 T CB 0.826 69.614 68.868 -0.134 0.000 1.328 47 T HN 1.263 nan 8.240 nan 0.000 0.509 48 c N 0.398 118.914 118.600 -0.139 0.000 4.356 48 c HA -0.081 4.487 4.570 -0.003 0.000 0.296 48 c C 0.661 174.853 174.090 0.170 0.000 1.424 48 c CA -0.080 56.093 56.329 -0.261 0.000 2.000 48 c CB -3.249 39.009 42.510 -0.420 0.000 1.262 48 c HN 0.845 nan 8.230 nan 0.000 0.789 49 V N 0.924 120.946 119.914 0.180 0.000 2.488 49 V HA 0.685 4.803 4.120 -0.003 0.000 0.277 49 V C 1.004 177.223 176.094 0.209 0.000 1.046 49 V CA 1.230 63.583 62.300 0.088 0.000 0.986 49 V CB 1.510 33.040 31.823 -0.488 0.000 0.989 49 V HN 0.784 nan 8.190 nan 0.000 0.475 50 G N 2.828 111.839 108.800 0.351 0.000 2.695 50 G HA2 0.699 4.657 3.960 -0.003 0.000 0.290 50 G HA3 0.699 4.657 3.960 -0.003 0.000 0.290 50 G C -1.790 173.352 174.900 0.403 0.000 1.410 50 G CA -0.564 44.698 45.100 0.270 0.000 0.844 50 G HN 0.773 nan 8.290 nan 0.000 0.478 51 V N 0.288 120.338 119.914 0.227 0.000 3.077 51 V HA 0.840 4.958 4.120 -0.003 0.000 0.299 51 V C -1.156 174.913 176.094 -0.043 0.000 1.276 51 V CA -0.819 61.537 62.300 0.093 0.000 0.993 51 V CB 2.127 34.016 31.823 0.110 0.000 1.076 51 V HN 1.202 nan 8.190 nan 0.000 0.434 52 M N 4.779 124.308 119.600 -0.119 0.000 2.531 52 M HA 1.033 5.511 4.480 -0.003 0.000 0.286 52 M C -0.808 175.403 176.300 -0.148 0.000 1.232 52 M CA -0.550 54.693 55.300 -0.096 0.000 0.877 52 M CB 2.085 34.661 32.600 -0.041 0.000 1.726 52 M HN 0.935 nan 8.290 nan 0.000 0.463 53 A N 1.595 124.341 122.820 -0.123 0.000 2.435 53 A HA 1.007 5.325 4.320 -0.003 0.000 0.296 53 A C -1.359 176.176 177.584 -0.083 0.000 1.147 53 A CA -0.580 51.379 52.037 -0.130 0.000 0.775 53 A CB 1.489 20.388 19.000 -0.168 0.000 1.340 53 A HN 1.068 nan 8.150 nan 0.000 0.427 54 N N -0.844 117.815 118.700 -0.068 0.000 3.277 54 N HA 0.449 5.187 4.740 -0.003 0.000 0.278 54 N C -0.950 174.545 175.510 -0.024 0.000 1.544 54 N CA 0.106 53.132 53.050 -0.040 0.000 0.869 54 N CB 0.290 38.761 38.487 -0.027 0.000 1.584 54 N HN 0.573 nan 8.380 nan 0.000 0.564 55 D N -1.006 119.389 120.400 -0.009 0.000 2.699 55 D HA -0.127 4.511 4.640 -0.003 0.000 0.239 55 D C -1.171 175.143 176.300 0.024 0.000 1.136 55 D CA 0.367 54.369 54.000 0.004 0.000 0.668 55 D CB -1.210 39.589 40.800 -0.001 0.000 1.060 55 D HN 0.494 nan 8.370 nan 0.000 0.429 56 V N 1.705 121.643 119.914 0.039 0.000 2.425 56 V HA 0.056 4.174 4.120 -0.003 0.000 0.276 56 V C 1.106 177.277 176.094 0.128 0.000 1.017 56 V CA -0.238 62.129 62.300 0.112 0.000 1.062 56 V CB 0.799 32.681 31.823 0.097 0.000 0.997 56 V HN 0.362 nan 8.190 nan 0.000 0.476 57 N N 4.729 123.505 118.700 0.126 0.000 2.439 57 N HA 0.135 4.873 4.740 -0.003 0.000 0.249 57 N C 0.968 176.478 175.510 -0.000 0.000 1.003 57 N CA -0.346 52.728 53.050 0.040 0.000 0.942 57 N CB 1.492 39.967 38.487 -0.021 0.000 1.115 57 N HN 0.570 nan 8.380 nan 0.000 0.505 58 E N 2.356 122.574 120.200 0.029 0.000 2.072 58 E HA -0.132 4.216 4.350 -0.003 0.000 0.191 58 E C 0.561 177.044 176.600 -0.196 0.000 0.985 58 E CA 1.083 57.471 56.400 -0.021 0.000 0.801 58 E CB 0.205 29.940 29.700 0.058 0.000 0.750 58 E HN 0.625 nan 8.360 nan 0.000 0.452 59 D N 0.917 121.239 120.400 -0.130 0.000 2.092 59 D HA -0.165 4.473 4.640 -0.003 0.000 0.193 59 D C 1.782 177.957 176.300 -0.208 0.000 0.994 59 D CA 1.158 55.073 54.000 -0.142 0.000 0.828 59 D CB -0.108 40.639 40.800 -0.088 0.000 0.963 59 D HN 0.358 nan 8.370 nan 0.000 0.450 60 E N 0.348 120.421 120.200 -0.212 0.000 2.216 60 E HA -0.035 4.314 4.350 -0.003 0.000 0.192 60 E C 0.135 176.500 176.600 -0.392 0.000 0.988 60 E CA 0.138 56.398 56.400 -0.232 0.000 0.834 60 E CB 0.119 29.722 29.700 -0.162 0.000 0.772 60 E HN 0.206 nan 8.360 nan 0.000 0.479 61 K N 0.876 120.878 120.400 -0.663 0.000 3.181 61 K HA -0.138 4.180 4.320 -0.003 0.000 0.269 61 K C -0.815 175.370 176.600 -0.692 0.000 1.097 61 K CA 0.455 55.926 56.287 -1.359 0.000 0.783 61 K CB -1.633 30.173 32.500 -1.155 0.000 1.267 61 K HN 0.276 nan 8.250 nan 0.000 0.484 62 S N -0.479 115.045 115.700 -0.293 0.000 2.667 62 S HA 0.902 5.370 4.470 -0.003 0.000 0.292 62 S C -0.417 174.250 174.600 0.113 0.000 1.126 62 S CA -0.968 57.211 58.200 -0.036 0.000 0.881 62 S CB 2.259 65.407 63.200 -0.088 0.000 1.132 62 S HN 0.396 nan 8.310 nan 0.000 0.492 63 I N -2.109 118.479 120.570 0.030 0.000 3.095 63 I HA 0.579 4.747 4.170 -0.003 0.000 0.310 63 I C -1.160 174.929 176.117 -0.047 0.000 1.196 63 I CA -0.987 60.313 61.300 -0.001 0.000 0.985 63 I CB 1.763 39.730 38.000 -0.055 0.000 1.250 63 I HN 0.493 nan 8.210 nan 0.000 0.446 64 Q N 2.346 122.120 119.800 -0.044 0.000 2.322 64 Q HA 0.704 5.043 4.340 -0.003 0.000 0.256 64 Q C -0.623 175.320 176.000 -0.094 0.000 0.960 64 Q CA -0.389 55.387 55.803 -0.044 0.000 0.934 64 Q CB 1.765 30.492 28.738 -0.018 0.000 1.200 64 Q HN 0.904 nan 8.270 nan 0.000 0.435 65 A N 3.649 126.388 122.820 -0.136 0.000 2.305 65 A HA 0.497 4.815 4.320 -0.003 0.000 0.322 65 A C -0.374 176.996 177.584 -0.355 0.000 1.187 65 A CA -0.510 51.331 52.037 -0.326 0.000 0.825 65 A CB 0.763 19.474 19.000 -0.480 0.000 1.164 65 A HN 0.677 nan 8.150 nan 0.000 0.498 66 E N 1.430 121.412 120.200 -0.363 0.000 2.155 66 E HA 0.476 4.824 4.350 -0.003 0.000 0.264 66 E C -1.595 174.925 176.600 -0.134 0.000 0.886 66 E CA -0.015 56.301 56.400 -0.139 0.000 0.752 66 E CB 1.503 31.205 29.700 0.002 0.000 1.133 66 E HN 0.585 nan 8.360 nan 0.000 0.414 67 F N 2.591 122.726 119.950 0.309 0.000 2.470 67 F HA 0.479 5.004 4.527 -0.004 0.000 0.329 67 F C 0.216 176.241 175.800 0.375 0.000 1.072 67 F CA -1.148 57.076 58.000 0.372 0.000 0.989 67 F CB 1.065 40.336 39.000 0.452 0.000 1.193 67 F HN 0.286 nan 8.300 nan 0.000 0.481 68 L N 1.260 122.781 121.223 0.496 0.000 2.333 68 L HA 0.956 5.294 4.340 -0.003 0.000 0.269 68 L C -1.283 175.779 176.870 0.320 0.000 1.010 68 L CA -0.995 53.905 54.840 0.101 0.000 0.818 68 L CB 2.203 44.214 42.059 -0.080 0.000 1.306 68 L HN 0.692 nan 8.230 nan 0.000 0.430 69 F N -0.763 119.115 119.950 -0.119 0.000 2.793 69 F HA 0.696 5.221 4.527 -0.004 0.000 0.316 69 F C -1.681 174.061 175.800 -0.097 0.000 1.147 69 F CA -1.218 56.751 58.000 -0.051 0.000 0.930 69 F CB 1.349 40.364 39.000 0.026 0.000 1.277 69 F HN 0.550 nan 8.300 nan 0.000 0.443 70 M N 2.813 122.469 119.600 0.093 0.000 2.395 70 M HA 0.551 5.029 4.480 -0.003 0.000 0.307 70 M C -1.468 174.930 176.300 0.164 0.000 1.091 70 M CA -0.480 54.825 55.300 0.009 0.000 0.919 70 M CB 2.460 35.015 32.600 -0.075 0.000 1.662 70 M HN 0.899 nan 8.290 nan 0.000 0.440 71 N N 0.069 118.852 118.700 0.139 0.000 3.039 71 N HA 0.287 5.025 4.740 -0.003 0.000 0.257 71 N C -0.359 175.200 175.510 0.082 0.000 1.497 71 N CA -0.891 52.251 53.050 0.153 0.000 0.861 71 N CB 0.134 38.767 38.487 0.244 0.000 1.479 71 N HN 0.551 nan 8.380 nan 0.000 0.547 72 N N -0.751 117.992 118.700 0.071 0.000 2.573 72 N HA -0.059 4.679 4.740 -0.003 0.000 0.187 72 N C 0.936 176.471 175.510 0.041 0.000 1.107 72 N CA 1.016 54.090 53.050 0.040 0.000 0.918 72 N CB -0.573 37.935 38.487 0.034 0.000 0.966 72 N HN 0.662 nan 8.380 nan 0.000 0.448 73 A N -0.912 121.944 122.820 0.060 0.000 2.119 73 A HA 0.008 4.326 4.320 -0.003 0.000 0.217 73 A C 0.523 178.130 177.584 0.037 0.000 1.153 73 A CA 0.850 52.920 52.037 0.055 0.000 0.692 73 A CB -0.077 18.972 19.000 0.081 0.000 0.799 73 A HN 0.426 nan 8.150 nan 0.000 0.458 74 D N -4.290 116.125 120.400 0.024 0.000 2.654 74 D HA 0.169 4.807 4.640 -0.003 0.000 0.231 74 D C 0.209 176.500 176.300 -0.014 0.000 1.239 74 D CA 0.104 54.106 54.000 0.003 0.000 0.790 74 D CB 1.293 42.089 40.800 -0.006 0.000 1.480 74 D HN -0.150 nan 8.370 nan 0.000 0.442 75 T N 1.006 115.550 114.554 -0.017 0.000 3.023 75 T HA 0.090 4.438 4.350 -0.003 0.000 0.266 75 T C 0.521 175.197 174.700 -0.041 0.000 1.093 75 T CA 0.682 62.766 62.100 -0.026 0.000 1.129 75 T CB -0.082 68.775 68.868 -0.018 0.000 0.899 75 T HN 0.299 nan 8.240 nan 0.000 0.491 76 N N 0.949 119.624 118.700 -0.042 0.000 2.485 76 N HA 0.330 5.068 4.740 -0.003 0.000 0.280 76 N C -0.469 174.976 175.510 -0.107 0.000 1.205 76 N CA -0.645 52.375 53.050 -0.050 0.000 0.959 76 N CB 0.766 39.247 38.487 -0.009 0.000 1.206 76 N HN 0.169 nan 8.380 nan 0.000 0.545 77 M N 1.369 120.893 119.600 -0.126 0.000 2.284 77 M HA -0.029 4.449 4.480 -0.003 0.000 0.351 77 M C -0.220 175.819 176.300 -0.436 0.000 1.443 77 M CA 0.718 55.837 55.300 -0.301 0.000 1.031 77 M CB -0.121 32.323 32.600 -0.259 0.000 1.893 77 M HN 0.308 nan 8.290 nan 0.000 0.456 78 Q N 3.442 122.773 119.800 -0.781 0.000 2.204 78 Q HA 0.685 5.023 4.340 -0.003 0.000 0.254 78 Q C -1.429 173.828 176.000 -1.238 0.000 0.981 78 Q CA -0.556 54.746 55.803 -0.836 0.000 0.897 78 Q CB 1.514 29.652 28.738 -1.001 0.000 1.273 78 Q HN 0.663 nan 8.270 nan 0.000 0.464 79 F N -0.343 119.454 119.950 -0.255 0.000 2.599 79 F HA 0.806 5.331 4.527 -0.003 0.000 0.311 79 F C -0.420 175.532 175.800 0.253 0.000 1.076 79 F CA -0.828 57.205 58.000 0.054 0.000 0.937 79 F CB 2.216 41.255 39.000 0.066 0.000 1.282 79 F HN 0.622 nan 8.300 nan 0.000 0.460 80 A N 0.474 123.650 122.820 0.593 0.000 2.599 80 A HA 0.756 5.074 4.320 -0.003 0.000 0.294 80 A C -1.521 176.344 177.584 0.468 0.000 1.055 80 A CA -0.769 51.574 52.037 0.510 0.000 0.683 80 A CB 1.385 20.730 19.000 0.574 0.000 1.278 80 A HN 0.609 nan 8.150 nan 0.000 0.412 81 T N 2.219 116.967 114.554 0.323 0.000 2.809 81 T HA 0.638 4.986 4.350 -0.003 0.000 0.284 81 T C -0.724 174.116 174.700 0.233 0.000 0.992 81 T CA -0.376 61.864 62.100 0.234 0.000 0.957 81 T CB 1.013 69.963 68.868 0.136 0.000 0.942 81 T HN 0.617 nan 8.240 nan 0.000 0.439 82 E N 1.639 122.006 120.200 0.280 0.000 2.392 82 E HA 0.431 4.779 4.350 -0.003 0.000 0.269 82 E C -0.760 175.941 176.600 0.168 0.000 0.924 82 E CA -1.125 55.424 56.400 0.248 0.000 0.784 82 E CB 2.706 32.605 29.700 0.331 0.000 1.292 82 E HN 0.327 nan 8.360 nan 0.000 0.447 83 K N 0.942 121.411 120.400 0.115 0.000 2.205 83 K HA 0.385 4.704 4.320 -0.003 0.000 0.279 83 K C -1.144 175.459 176.600 0.005 0.000 1.027 83 K CA -0.351 55.958 56.287 0.037 0.000 0.932 83 K CB 0.918 33.427 32.500 0.016 0.000 1.032 83 K HN 0.202 nan 8.250 nan 0.000 0.466 84 V N 2.824 122.677 119.914 -0.102 0.000 2.588 84 V HA 0.378 4.496 4.120 -0.003 0.000 0.304 84 V C -0.737 175.214 176.094 -0.239 0.000 1.042 84 V CA -0.891 61.250 62.300 -0.266 0.000 0.877 84 V CB 2.009 33.519 31.823 -0.521 0.000 0.996 84 V HN 0.857 nan 8.190 nan 0.000 0.425 85 T N 3.266 117.685 114.554 -0.224 0.000 2.824 85 T HA 0.644 4.992 4.350 -0.003 0.000 0.282 85 T C 0.086 174.720 174.700 -0.110 0.000 0.993 85 T CA -0.304 61.707 62.100 -0.148 0.000 0.967 85 T CB 1.705 70.503 68.868 -0.117 0.000 0.960 85 T HN 0.979 nan 8.240 nan 0.000 0.441 86 A N 3.251 126.047 122.820 -0.039 0.000 2.438 86 A HA 0.585 4.903 4.320 -0.003 0.000 0.280 86 A C 0.547 178.135 177.584 0.007 0.000 1.160 86 A CA -0.388 51.699 52.037 0.083 0.000 0.821 86 A CB -0.574 18.567 19.000 0.235 0.000 1.101 86 A HN 0.887 nan 8.150 nan 0.000 0.515 87 V N 0.520 120.452 119.914 0.030 0.000 3.164 87 V HA 0.729 4.847 4.120 -0.003 0.000 0.313 87 V C -0.454 175.639 176.094 -0.002 0.000 1.188 87 V CA -1.320 60.975 62.300 -0.009 0.000 1.058 87 V CB 1.652 33.458 31.823 -0.028 0.000 1.110 87 V HN 0.740 nan 8.190 nan 0.000 0.453 88 K N 1.713 122.105 120.400 -0.013 0.000 2.159 88 K HA 0.742 5.060 4.320 -0.003 0.000 0.266 88 K C -0.845 175.721 176.600 -0.056 0.000 0.975 88 K CA -0.534 55.751 56.287 -0.003 0.000 0.865 88 K CB 1.631 34.163 32.500 0.052 0.000 1.087 88 K HN 0.602 nan 8.250 nan 0.000 0.446 89 M N 1.907 121.434 119.600 -0.122 0.000 2.550 89 M HA 0.230 4.708 4.480 -0.003 0.000 0.292 89 M C -1.145 175.098 176.300 -0.096 0.000 1.221 89 M CA -0.597 54.553 55.300 -0.250 0.000 0.873 89 M CB 1.665 33.941 32.600 -0.541 0.000 1.727 89 M HN 0.651 nan 8.290 nan 0.000 0.459 90 Y N -0.270 120.069 120.300 0.066 0.000 4.032 90 Y HA -0.152 4.396 4.550 -0.003 0.000 0.230 90 Y C 0.999 177.023 175.900 0.206 0.000 1.202 90 Y CA 1.399 59.562 58.100 0.105 0.000 1.878 90 Y CB -2.627 35.882 38.460 0.081 0.000 1.586 90 Y HN 1.090 nan 8.280 nan 0.000 0.673 91 G N -1.883 107.088 108.800 0.285 0.000 2.198 91 G HA2 -0.329 3.629 3.960 -0.003 0.000 0.257 91 G HA3 -0.329 3.629 3.960 -0.003 0.000 0.257 91 G C -0.240 174.790 174.900 0.216 0.000 1.042 91 G CA -0.029 45.190 45.100 0.198 0.000 0.791 91 G HN 0.452 nan 8.290 nan 0.000 0.502 92 Y N 0.214 120.557 120.300 0.071 0.000 2.301 92 Y HA 0.375 4.923 4.550 -0.004 0.000 0.325 92 Y C 1.629 177.553 175.900 0.041 0.000 1.203 92 Y CA -0.668 57.471 58.100 0.065 0.000 1.255 92 Y CB 0.886 39.394 38.460 0.080 0.000 1.232 92 Y HN 0.114 nan 8.280 nan 0.000 0.501 93 N N 1.337 120.095 118.700 0.097 0.000 2.376 93 N HA -0.041 4.697 4.740 -0.003 0.000 0.177 93 N C 0.234 175.802 175.510 0.096 0.000 1.024 93 N CA 0.616 53.706 53.050 0.066 0.000 0.893 93 N CB 0.245 38.740 38.487 0.014 0.000 0.980 93 N HN 0.492 nan 8.380 nan 0.000 0.439 94 R N 1.281 121.877 120.500 0.161 0.000 2.534 94 R HA 0.182 4.520 4.340 -0.003 0.000 0.301 94 R C -1.084 175.334 176.300 0.195 0.000 0.961 94 R CA -0.502 55.690 56.100 0.153 0.000 0.871 94 R CB 1.181 31.561 30.300 0.134 0.000 1.170 94 R HN -0.216 nan 8.270 nan 0.000 0.446 95 E N 2.619 122.894 120.200 0.126 0.000 2.529 95 E HA -0.067 4.281 4.350 -0.003 0.000 0.259 95 E C -0.003 176.658 176.600 0.102 0.000 0.966 95 E CA 0.555 57.014 56.400 0.098 0.000 0.937 95 E CB 0.360 30.105 29.700 0.075 0.000 0.923 95 E HN 0.626 nan 8.360 nan 0.000 0.468 96 N N 1.116 119.820 118.700 0.007 0.000 2.305 96 N HA 0.282 5.020 4.740 -0.003 0.000 0.248 96 N C -0.871 174.577 175.510 -0.103 0.000 1.290 96 N CA -0.274 52.729 53.050 -0.079 0.000 0.873 96 N CB 0.782 39.054 38.487 -0.359 0.000 1.261 96 N HN 0.267 nan 8.380 nan 0.000 0.504 97 A N -0.012 122.799 122.820 -0.015 0.000 2.556 97 A HA 0.745 5.063 4.320 -0.003 0.000 0.294 97 A C -1.849 175.879 177.584 0.239 0.000 1.091 97 A CA -0.542 51.500 52.037 0.008 0.000 0.704 97 A CB 1.336 20.307 19.000 -0.048 0.000 1.300 97 A HN 0.046 nan 8.150 nan 0.000 0.406 98 F N 1.146 121.054 119.950 -0.070 0.000 2.402 98 F HA 0.498 5.023 4.527 -0.003 0.000 0.355 98 F C 0.733 176.430 175.800 -0.171 0.000 1.123 98 F CA -0.722 57.169 58.000 -0.182 0.000 1.021 98 F CB 1.549 40.398 39.000 -0.252 0.000 1.160 98 F HN 0.629 nan 8.300 nan 0.000 0.451 99 R N 4.920 125.391 120.500 -0.049 0.000 2.233 99 R HA 0.278 4.616 4.340 -0.003 0.000 0.334 99 R C -1.438 174.809 176.300 -0.088 0.000 1.037 99 R CA -0.400 55.686 56.100 -0.024 0.000 0.920 99 R CB 0.164 30.445 30.300 -0.033 0.000 1.137 99 R HN 0.460 nan 8.270 nan 0.000 0.492 100 Y N 2.075 122.416 120.300 0.069 0.000 2.377 100 Y HA 0.129 4.677 4.550 -0.003 0.000 0.330 100 Y C 0.495 176.437 175.900 0.070 0.000 1.108 100 Y CA 0.125 58.264 58.100 0.064 0.000 1.308 100 Y CB 0.906 39.382 38.460 0.026 0.000 1.216 100 Y HN 0.443 nan 8.280 nan 0.000 0.518 101 E N 1.966 122.266 120.200 0.167 0.000 2.199 101 E HA 0.260 4.608 4.350 -0.003 0.000 0.265 101 E C -0.595 176.077 176.600 0.120 0.000 0.882 101 E CA -0.684 55.779 56.400 0.105 0.000 0.759 101 E CB 1.194 30.912 29.700 0.031 0.000 1.148 101 E HN 0.739 nan 8.360 nan 0.000 0.412 102 T N 0.751 115.373 114.554 0.114 0.000 2.788 102 T HA 0.080 4.428 4.350 -0.003 0.000 0.280 102 T C 1.145 175.883 174.700 0.063 0.000 0.984 102 T CA -0.403 61.756 62.100 0.098 0.000 0.972 102 T CB 1.333 70.263 68.868 0.104 0.000 1.039 102 T HN 0.532 nan 8.240 nan 0.000 0.530 103 E N 0.737 120.974 120.200 0.062 0.000 2.085 103 E HA -0.176 4.172 4.350 -0.003 0.000 0.194 103 E C 1.423 178.040 176.600 0.029 0.000 0.994 103 E CA 1.901 58.329 56.400 0.046 0.000 0.801 103 E CB -0.408 29.322 29.700 0.050 0.000 0.743 103 E HN 0.830 nan 8.360 nan 0.000 0.453 104 D N -1.527 118.889 120.400 0.027 0.000 2.336 104 D HA 0.114 4.752 4.640 -0.003 0.000 0.228 104 D C 0.881 177.179 176.300 -0.003 0.000 1.120 104 D CA 0.564 54.571 54.000 0.012 0.000 0.839 104 D CB -0.038 40.771 40.800 0.015 0.000 0.932 104 D HN 0.323 nan 8.370 nan 0.000 0.509 105 G N 0.614 109.411 108.800 -0.005 0.000 2.132 105 G HA2 -0.293 3.665 3.960 -0.003 0.000 0.234 105 G HA3 -0.293 3.665 3.960 -0.003 0.000 0.234 105 G C -0.042 174.815 174.900 -0.071 0.000 0.989 105 G CA -0.220 44.861 45.100 -0.031 0.000 0.676 105 G HN 0.453 nan 8.290 nan 0.000 0.522 106 Q N -0.427 119.333 119.800 -0.066 0.000 2.332 106 Q HA 0.541 4.879 4.340 -0.003 0.000 0.263 106 Q C 0.105 175.949 176.000 -0.260 0.000 0.979 106 Q CA -0.008 55.685 55.803 -0.183 0.000 0.885 106 Q CB 1.963 30.661 28.738 -0.067 0.000 1.218 106 Q HN 0.204 nan 8.270 nan 0.000 0.405 107 V N 3.402 122.996 119.914 -0.535 0.000 2.769 107 V HA 0.599 4.717 4.120 -0.003 0.000 0.312 107 V C -1.090 174.561 176.094 -0.740 0.000 1.061 107 V CA -0.670 61.397 62.300 -0.390 0.000 0.931 107 V CB 1.388 33.078 31.823 -0.220 0.000 1.010 107 V HN 0.604 nan 8.190 nan 0.000 0.433 108 F N 0.908 120.855 119.950 -0.005 0.000 2.630 108 F HA 0.508 5.034 4.527 -0.003 0.000 0.325 108 F C -0.058 175.783 175.800 0.068 0.000 1.184 108 F CA -0.459 57.530 58.000 -0.018 0.000 1.011 108 F CB 2.436 41.373 39.000 -0.104 0.000 1.268 108 F HN 0.280 nan 8.300 nan 0.000 0.480 109 T N 2.478 117.141 114.554 0.181 0.000 2.815 109 T HA 0.397 4.745 4.350 -0.003 0.000 0.289 109 T C -1.105 173.666 174.700 0.117 0.000 1.000 109 T CA -0.791 61.391 62.100 0.136 0.000 0.958 109 T CB 1.211 70.094 68.868 0.025 0.000 0.944 109 T HN 0.311 nan 8.240 nan 0.000 0.442 110 D N 1.893 122.410 120.400 0.195 0.000 2.228 110 D HA 0.550 5.188 4.640 -0.003 0.000 0.247 110 D C -0.238 176.126 176.300 0.107 0.000 0.995 110 D CA -0.389 53.703 54.000 0.153 0.000 0.903 110 D CB 2.255 43.216 40.800 0.269 0.000 1.205 110 D HN 0.209 nan 8.370 nan 0.000 0.459 111 V N 1.598 121.594 119.914 0.136 0.000 2.547 111 V HA 0.297 4.415 4.120 -0.003 0.000 0.299 111 V C 0.348 176.484 176.094 0.070 0.000 1.040 111 V CA -0.974 61.396 62.300 0.117 0.000 0.913 111 V CB 1.814 33.799 31.823 0.270 0.000 0.992 111 V HN 0.378 nan 8.190 nan 0.000 0.449 112 I N 3.373 123.895 120.570 -0.080 0.000 2.363 112 I HA 0.213 4.381 4.170 -0.003 0.000 0.292 112 I C 1.235 177.327 176.117 -0.041 0.000 1.075 112 I CA 0.308 61.529 61.300 -0.131 0.000 1.333 112 I CB 0.379 38.251 38.000 -0.214 0.000 1.415 112 I HN 0.841 nan 8.210 nan 0.000 0.502 113 A N 6.776 129.493 122.820 -0.172 0.000 1.903 113 A HA -0.029 4.290 4.320 -0.003 0.000 0.213 113 A C 0.556 178.157 177.584 0.028 0.000 1.185 113 A CA 0.954 52.676 52.037 -0.524 0.000 0.628 113 A CB 0.113 18.395 19.000 -1.195 0.000 0.830 113 A HN 0.656 nan 8.150 nan 0.000 0.446 114 Y N -1.448 118.860 120.300 0.013 0.000 2.558 114 Y HA 0.507 5.056 4.550 -0.002 0.000 0.333 114 Y C -0.865 175.088 175.900 0.088 0.000 1.125 114 Y CA -0.301 57.865 58.100 0.110 0.000 1.039 114 Y CB 1.365 39.908 38.460 0.138 0.000 1.331 114 Y HN 0.094 nan 8.280 nan 0.000 0.456 115 S N 4.174 119.551 115.700 -0.539 0.000 2.533 115 S HA 0.530 4.998 4.470 -0.003 0.000 0.271 115 S C -2.227 172.138 174.600 -0.391 0.000 1.143 115 S CA -0.562 57.463 58.200 -0.291 0.000 0.891 115 S CB 1.672 64.797 63.200 -0.125 0.000 1.105 115 S HN 0.815 nan 8.310 nan 0.000 0.468 116 D N 0.666 120.995 120.400 -0.117 0.000 2.614 116 D HA 0.421 5.059 4.640 -0.003 0.000 0.264 116 D C 0.173 176.506 176.300 0.055 0.000 1.092 116 D CA -0.464 53.520 54.000 -0.027 0.000 1.071 116 D CB 1.777 42.608 40.800 0.052 0.000 1.443 116 D HN 0.507 nan 8.370 nan 0.000 0.528 117 D N -0.289 120.147 120.400 0.061 0.000 2.311 117 D HA -0.120 4.518 4.640 -0.003 0.000 0.212 117 D C 0.768 177.146 176.300 0.130 0.000 0.972 117 D CA 0.944 54.990 54.000 0.076 0.000 0.887 117 D CB -0.014 40.815 40.800 0.048 0.000 0.915 117 D HN 0.405 nan 8.370 nan 0.000 0.497 118 N N -0.497 118.276 118.700 0.122 0.000 2.232 118 N HA 0.038 4.776 4.740 -0.003 0.000 0.240 118 N C -0.402 175.167 175.510 0.098 0.000 1.307 118 N CA -0.448 52.639 53.050 0.062 0.000 0.859 118 N CB -0.605 37.866 38.487 -0.026 0.000 1.260 118 N HN 0.187 nan 8.380 nan 0.000 0.501 119 c N -2.113 116.640 118.600 0.255 0.000 3.311 119 c HA 0.809 5.377 4.570 -0.003 0.000 0.325 119 c C -1.965 172.311 174.090 0.309 0.000 1.352 119 c CA -0.939 55.569 56.329 0.300 0.000 1.308 119 c CB 1.812 44.438 42.510 0.194 0.000 1.619 119 c HN 0.210 nan 8.230 nan 0.000 0.469 120 D N 0.299 120.900 120.400 0.334 0.000 2.837 120 D HA 0.548 5.186 4.640 -0.003 0.000 0.220 120 D C -1.372 175.128 176.300 0.333 0.000 1.236 120 D CA -0.108 54.038 54.000 0.243 0.000 0.838 120 D CB 2.509 43.359 40.800 0.085 0.000 1.647 120 D HN 0.576 nan 8.370 nan 0.000 0.486 121 V N 2.629 122.727 119.914 0.306 0.000 2.384 121 V HA 0.509 4.627 4.120 -0.003 0.000 0.287 121 V C 0.151 176.431 176.094 0.309 0.000 1.020 121 V CA -0.566 61.962 62.300 0.381 0.000 0.850 121 V CB 1.533 33.590 31.823 0.390 0.000 0.987 121 V HN 0.385 nan 8.190 nan 0.000 0.436 122 I N 4.764 125.589 120.570 0.425 0.000 2.465 122 I HA 0.425 4.593 4.170 -0.003 0.000 0.291 122 I C -1.217 175.142 176.117 0.402 0.000 1.014 122 I CA -0.836 60.657 61.300 0.323 0.000 1.093 122 I CB 2.166 40.361 38.000 0.324 0.000 1.267 122 I HN 0.599 nan 8.210 nan 0.000 0.431 123 Y N 6.373 126.745 120.300 0.120 0.000 2.342 123 Y HA 0.557 5.105 4.550 -0.004 0.000 0.334 123 Y C -0.828 175.084 175.900 0.020 0.000 1.067 123 Y CA -0.835 57.223 58.100 -0.070 0.000 1.128 123 Y CB 1.560 40.093 38.460 0.122 0.000 1.200 123 Y HN 0.233 nan 8.280 nan 0.000 0.464 124 V N 9.691 129.219 119.914 -0.643 0.000 2.293 124 V HA 0.247 4.365 4.120 -0.003 0.000 0.275 124 V C -1.991 173.575 176.094 -0.880 0.000 1.021 124 V CA -1.562 60.410 62.300 -0.546 0.000 0.815 124 V CB 1.239 32.811 31.823 -0.419 0.000 1.025 124 V HN 0.748 nan 8.190 nan 0.000 0.448 125 P HA -0.034 nan 4.420 nan 0.000 0.221 125 P C 1.095 178.239 177.300 -0.261 0.000 1.145 125 P CA 1.509 64.305 63.100 -0.506 0.000 0.795 125 P CB 0.138 31.768 31.700 -0.117 0.000 0.775 126 G N 0.417 109.076 108.800 -0.236 0.000 2.370 126 G HA2 -0.175 3.783 3.960 -0.003 0.000 0.295 126 G HA3 -0.175 3.783 3.960 -0.003 0.000 0.295 126 G C 0.191 175.054 174.900 -0.061 0.000 1.045 126 G CA 0.203 45.216 45.100 -0.146 0.000 1.199 126 G HN 0.468 nan 8.290 nan 0.000 0.513 127 T N -2.163 112.368 114.554 -0.038 0.000 2.912 127 T HA 0.574 4.922 4.350 -0.003 0.000 0.280 127 T C 0.488 175.189 174.700 0.003 0.000 0.989 127 T CA 0.267 62.362 62.100 -0.008 0.000 0.995 127 T CB 1.529 70.395 68.868 -0.003 0.000 1.077 127 T HN 0.605 nan 8.240 nan 0.000 0.531 128 D N -0.021 120.382 120.400 0.005 0.000 2.811 128 D HA -0.172 4.466 4.640 -0.003 0.000 0.231 128 D C 1.207 177.516 176.300 0.014 0.000 1.157 128 D CA 1.908 55.914 54.000 0.010 0.000 0.716 128 D CB -1.683 39.126 40.800 0.015 0.000 1.077 128 D HN 1.547 nan 8.370 nan 0.000 0.428 129 G N -1.228 107.577 108.800 0.009 0.000 2.179 129 G HA2 -0.338 3.621 3.960 -0.003 0.000 0.260 129 G HA3 -0.338 3.621 3.960 -0.003 0.000 0.260 129 G C 0.266 175.171 174.900 0.009 0.000 0.977 129 G CA 0.242 45.348 45.100 0.011 0.000 0.641 129 G HN 0.473 nan 8.290 nan 0.000 0.533 130 N N 0.960 119.659 118.700 -0.002 0.000 2.445 130 N HA 0.327 5.065 4.740 -0.003 0.000 0.264 130 N C 0.273 175.757 175.510 -0.043 0.000 1.227 130 N CA -0.195 52.845 53.050 -0.016 0.000 0.963 130 N CB 0.515 38.982 38.487 -0.034 0.000 1.188 130 N HN 0.498 nan 8.380 nan 0.000 0.491 131 E N 0.652 120.825 120.200 -0.044 0.000 2.384 131 E HA -0.021 4.327 4.350 -0.003 0.000 0.266 131 E C -0.109 176.353 176.600 -0.230 0.000 1.012 131 E CA 0.136 56.496 56.400 -0.066 0.000 0.901 131 E CB 0.913 30.645 29.700 0.053 0.000 0.967 131 E HN 0.408 nan 8.360 nan 0.000 0.435 132 E N 1.699 121.804 120.200 -0.158 0.000 2.313 132 E HA 0.401 4.749 4.350 -0.003 0.000 0.276 132 E C -0.239 176.239 176.600 -0.203 0.000 1.031 132 E CA -0.274 55.993 56.400 -0.221 0.000 0.857 132 E CB 0.844 30.509 29.700 -0.058 0.000 1.040 132 E HN 0.635 nan 8.360 nan 0.000 0.408 133 G N 2.675 111.275 108.800 -0.334 0.000 2.428 133 G HA2 0.249 4.207 3.960 -0.003 0.000 0.305 133 G HA3 0.249 4.207 3.960 -0.003 0.000 0.305 133 G C -2.038 172.871 174.900 0.015 0.000 1.260 133 G CA -0.737 44.367 45.100 0.006 0.000 0.853 133 G HN 0.445 nan 8.290 nan 0.000 0.480 134 Y N 0.416 121.003 120.300 0.477 0.000 2.462 134 Y HA 0.625 5.174 4.550 -0.002 0.000 0.346 134 Y C 0.230 176.559 175.900 0.714 0.000 0.976 134 Y CA -0.578 57.855 58.100 0.556 0.000 1.044 134 Y CB 2.500 41.204 38.460 0.407 0.000 1.230 134 Y HN 0.466 nan 8.280 nan 0.000 0.455 135 E N 2.345 123.015 120.200 0.783 0.000 2.244 135 E HA 0.592 4.940 4.350 -0.003 0.000 0.266 135 E C -1.755 175.088 176.600 0.405 0.000 0.914 135 E CA -1.167 55.563 56.400 0.549 0.000 0.794 135 E CB 2.760 32.819 29.700 0.598 0.000 1.210 135 E HN 0.351 nan 8.360 nan 0.000 0.414 136 L N 2.398 123.575 121.223 -0.076 0.000 2.381 136 L HA 0.544 4.882 4.340 -0.003 0.000 0.274 136 L C -2.072 174.719 176.870 -0.132 0.000 0.988 136 L CA -0.243 54.502 54.840 -0.158 0.000 0.824 136 L CB 0.756 42.348 42.059 -0.779 0.000 1.263 136 L HN 0.508 nan 8.230 nan 0.000 0.410 137 W N 3.284 124.621 121.300 0.061 0.000 2.761 137 W HA 0.838 5.496 4.660 -0.003 0.000 0.340 137 W C -0.265 176.346 176.519 0.153 0.000 1.072 137 W CA -0.196 57.238 57.345 0.148 0.000 1.215 137 W CB 2.357 31.975 29.460 0.263 0.000 1.420 137 W HN 0.701 nan 8.180 nan 0.000 0.519 138 T N -3.274 111.475 114.554 0.326 0.000 2.792 138 T HA 0.340 4.688 4.350 -0.003 0.000 0.303 138 T C 0.347 174.966 174.700 -0.135 0.000 1.310 138 T CA -0.396 61.751 62.100 0.078 0.000 1.007 138 T CB 1.342 70.230 68.868 0.034 0.000 1.335 138 T HN 0.439 nan 8.240 nan 0.000 0.504 139 T N -1.941 112.389 114.554 -0.374 0.000 3.169 139 T HA 0.251 4.599 4.350 -0.003 0.000 0.250 139 T C -0.016 174.652 174.700 -0.054 0.000 1.111 139 T CA 0.249 62.126 62.100 -0.372 0.000 1.010 139 T CB -0.363 68.221 68.868 -0.474 0.000 0.984 139 T HN 0.753 nan 8.240 nan 0.000 0.537 140 D N 0.550 120.918 120.400 -0.053 0.000 2.354 140 D HA 0.119 4.757 4.640 -0.003 0.000 0.230 140 D C 0.387 176.490 176.300 -0.327 0.000 1.361 140 D CA -0.849 52.998 54.000 -0.256 0.000 0.992 140 D CB 0.574 41.229 40.800 -0.241 0.000 1.409 140 D HN 0.240 nan 8.370 nan 0.000 0.573 141 Y N 1.125 121.212 120.300 -0.356 0.000 2.483 141 Y HA 0.060 4.608 4.550 -0.004 0.000 0.291 141 Y C 1.218 177.030 175.900 -0.146 0.000 1.143 141 Y CA 0.651 58.589 58.100 -0.270 0.000 1.289 141 Y CB -0.253 37.985 38.460 -0.370 0.000 0.983 141 Y HN 0.137 nan 8.280 nan 0.000 0.556 142 D N -0.006 120.178 120.400 -0.361 0.000 2.323 142 D HA -0.024 4.614 4.640 -0.003 0.000 0.209 142 D C -0.203 176.032 176.300 -0.110 0.000 0.973 142 D CA 0.557 54.462 54.000 -0.158 0.000 0.874 142 D CB -0.004 40.662 40.800 -0.224 0.000 0.930 142 D HN 0.418 nan 8.370 nan 0.000 0.521 143 N N 0.840 119.463 118.700 -0.129 0.000 2.577 143 N HA 0.238 4.976 4.740 -0.003 0.000 0.275 143 N C -0.633 174.840 175.510 -0.062 0.000 1.091 143 N CA -0.258 52.742 53.050 -0.084 0.000 0.843 143 N CB 2.110 40.543 38.487 -0.089 0.000 1.295 143 N HN -0.023 nan 8.380 nan 0.000 0.530 144 I N 2.780 123.325 120.570 -0.042 0.000 2.337 144 I HA 0.237 4.405 4.170 -0.003 0.000 0.291 144 I C -1.873 174.233 176.117 -0.018 0.000 1.046 144 I CA -1.564 59.718 61.300 -0.030 0.000 1.324 144 I CB 0.370 38.350 38.000 -0.034 0.000 1.409 144 I HN 0.060 nan 8.210 nan 0.000 0.494 145 P HA 0.096 nan 4.420 nan 0.000 0.268 145 P C 0.596 177.901 177.300 0.008 0.000 1.204 145 P CA -0.130 62.975 63.100 0.008 0.000 0.768 145 P CB 1.140 32.860 31.700 0.033 0.000 0.842 146 A N 4.077 126.895 122.820 -0.003 0.000 1.940 146 A HA -0.254 4.064 4.320 -0.003 0.000 0.219 146 A C 1.885 179.446 177.584 -0.038 0.000 1.176 146 A CA 2.107 54.133 52.037 -0.018 0.000 0.631 146 A CB -1.178 17.809 19.000 -0.021 0.000 0.814 146 A HN 0.705 nan 8.150 nan 0.000 0.446 147 N N 0.099 118.785 118.700 -0.023 0.000 2.106 147 N HA -0.146 4.592 4.740 -0.003 0.000 0.188 147 N C 1.553 176.963 175.510 -0.166 0.000 1.029 147 N CA 2.037 55.034 53.050 -0.087 0.000 0.848 147 N CB -1.415 37.072 38.487 0.001 0.000 1.007 147 N HN 0.389 nan 8.380 nan 0.000 0.423 148 c N -0.051 118.564 118.600 0.026 0.000 2.413 148 c HA 0.057 4.625 4.570 -0.003 0.000 0.276 148 c C 2.676 176.771 174.090 0.007 0.000 1.248 148 c CA 0.301 56.677 56.329 0.077 0.000 1.742 148 c CB -1.427 41.197 42.510 0.189 0.000 2.017 148 c HN 0.501 nan 8.230 nan 0.000 0.481 149 L N 2.198 123.421 121.223 0.001 0.000 1.994 149 L HA -0.115 4.223 4.340 -0.003 0.000 0.208 149 L C 2.232 179.105 176.870 0.005 0.000 1.071 149 L CA 2.403 57.264 54.840 0.035 0.000 0.745 149 L CB -1.262 40.803 42.059 0.010 0.000 0.892 149 L HN 0.410 nan 8.230 nan 0.000 0.431 150 N N -0.558 118.086 118.700 -0.094 0.000 2.061 150 N HA -0.243 4.495 4.740 -0.003 0.000 0.193 150 N C 1.775 177.107 175.510 -0.296 0.000 1.030 150 N CA 1.765 54.714 53.050 -0.169 0.000 0.856 150 N CB -0.083 38.291 38.487 -0.189 0.000 1.023 150 N HN 0.264 nan 8.380 nan 0.000 0.424 151 K N -0.236 119.911 120.400 -0.420 0.000 2.026 151 K HA -0.145 4.173 4.320 -0.003 0.000 0.208 151 K C 1.986 178.244 176.600 -0.570 0.000 1.048 151 K CA 0.995 56.861 56.287 -0.702 0.000 0.929 151 K CB -0.877 31.133 32.500 -0.817 0.000 0.713 151 K HN 0.319 nan 8.250 nan 0.000 0.439 152 F N 3.327 123.078 119.950 -0.332 0.000 2.091 152 F HA -0.255 4.269 4.527 -0.004 0.000 0.299 152 F C 1.777 177.436 175.800 -0.234 0.000 1.103 152 F CA 1.620 59.509 58.000 -0.185 0.000 1.228 152 F CB -0.325 38.652 39.000 -0.039 0.000 0.984 152 F HN 0.056 nan 8.300 nan 0.000 0.477 153 N N 0.483 119.026 118.700 -0.260 0.000 2.188 153 N HA -0.175 4.563 4.740 -0.003 0.000 0.184 153 N C 1.927 177.239 175.510 -0.330 0.000 1.018 153 N CA 1.307 54.164 53.050 -0.322 0.000 0.858 153 N CB -0.563 37.849 38.487 -0.124 0.000 0.989 153 N HN 0.581 nan 8.380 nan 0.000 0.426 154 E N 0.079 120.059 120.200 -0.367 0.000 2.017 154 E HA -0.185 4.163 4.350 -0.003 0.000 0.193 154 E C 1.283 177.746 176.600 -0.229 0.000 0.997 154 E CA 1.129 57.343 56.400 -0.311 0.000 0.804 154 E CB -0.068 29.382 29.700 -0.417 0.000 0.757 154 E HN 0.296 nan 8.360 nan 0.000 0.448 155 Y N -0.222 119.874 120.300 -0.341 0.000 2.352 155 Y HA 0.039 4.588 4.550 -0.002 0.000 0.292 155 Y C 1.947 177.397 175.900 -0.751 0.000 1.136 155 Y CA 0.711 58.535 58.100 -0.460 0.000 1.227 155 Y CB -0.637 37.430 38.460 -0.655 0.000 0.991 155 Y HN 0.102 nan 8.280 nan 0.000 0.545 156 A N 0.068 122.475 122.820 -0.688 0.000 2.359 156 A HA 0.251 4.569 4.320 -0.003 0.000 0.240 156 A C 0.645 178.094 177.584 -0.224 0.000 1.306 156 A CA -0.157 51.563 52.037 -0.528 0.000 0.898 156 A CB -0.974 17.582 19.000 -0.740 0.000 0.956 156 A HN 0.073 nan 8.150 nan 0.000 0.497 157 V N 0.292 120.115 119.914 -0.150 0.000 2.720 157 V HA 0.349 4.467 4.120 -0.003 0.000 0.307 157 V C 1.465 177.551 176.094 -0.013 0.000 1.071 157 V CA 1.890 64.147 62.300 -0.072 0.000 1.199 157 V CB 0.354 32.156 31.823 -0.036 0.000 0.900 157 V HN 1.517 nan 8.190 nan 0.000 0.494 158 G N 5.523 114.317 108.800 -0.010 0.000 2.199 158 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.254 158 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.254 158 G C 0.207 175.127 174.900 0.033 0.000 0.982 158 G CA 0.387 45.498 45.100 0.019 0.000 0.632 158 G HN 0.816 nan 8.290 nan 0.000 0.529 159 R N 0.580 121.097 120.500 0.028 0.000 2.514 159 R HA 0.564 4.902 4.340 -0.003 0.000 0.301 159 R C -0.268 176.053 176.300 0.035 0.000 0.962 159 R CA -0.734 55.401 56.100 0.058 0.000 0.882 159 R CB 1.784 32.151 30.300 0.110 0.000 1.143 159 R HN 0.314 nan 8.270 nan 0.000 0.452 160 E N 2.357 122.588 120.200 0.051 0.000 2.290 160 E HA 0.040 4.388 4.350 -0.003 0.000 0.277 160 E C -0.312 176.328 176.600 0.066 0.000 1.035 160 E CA -0.271 56.155 56.400 0.043 0.000 0.873 160 E CB 0.849 30.570 29.700 0.034 0.000 1.029 160 E HN 0.597 nan 8.360 nan 0.000 0.419 161 T N 2.172 116.771 114.554 0.075 0.000 2.881 161 T HA 0.588 4.936 4.350 -0.003 0.000 0.278 161 T C -0.019 174.722 174.700 0.068 0.000 0.982 161 T CA -0.877 61.301 62.100 0.130 0.000 0.989 161 T CB 1.219 70.225 68.868 0.231 0.000 1.058 161 T HN 0.662 nan 8.240 nan 0.000 0.529 162 R N 0.041 120.569 120.500 0.046 0.000 2.710 162 R HA 0.577 4.915 4.340 -0.003 0.000 0.270 162 R C -1.927 174.339 176.300 -0.057 0.000 1.021 162 R CA -0.917 55.165 56.100 -0.030 0.000 0.889 162 R CB 0.784 31.032 30.300 -0.087 0.000 1.243 162 R HN 0.458 nan 8.270 nan 0.000 0.464 163 D N 0.514 120.866 120.400 -0.079 0.000 2.313 163 D HA 0.300 4.938 4.640 -0.003 0.000 0.247 163 D C 0.314 176.530 176.300 -0.141 0.000 1.094 163 D CA -0.370 53.574 54.000 -0.095 0.000 0.925 163 D CB 1.977 42.730 40.800 -0.078 0.000 1.188 163 D HN 0.350 nan 8.370 nan 0.000 0.430 164 V N 0.231 120.065 119.914 -0.132 0.000 3.264 164 V HA 0.189 4.307 4.120 -0.003 0.000 0.217 164 V C -0.036 175.997 176.094 -0.100 0.000 1.236 164 V CA -0.084 62.130 62.300 -0.143 0.000 1.287 164 V CB 0.003 31.734 31.823 -0.153 0.000 1.241 164 V HN 0.374 nan 8.190 nan 0.000 0.518 165 F N 3.069 122.905 119.950 -0.190 0.000 2.334 165 F HA 0.593 5.117 4.527 -0.004 0.000 0.367 165 F C 0.444 176.108 175.800 -0.226 0.000 1.115 165 F CA -0.566 57.318 58.000 -0.193 0.000 1.116 165 F CB 0.769 39.693 39.000 -0.127 0.000 1.230 165 F HN 0.283 nan 8.300 nan 0.000 0.484 166 T N 0.169 114.610 114.554 -0.189 0.000 2.905 166 T HA 0.239 4.588 4.350 -0.003 0.000 0.283 166 T C 1.055 175.549 174.700 -0.342 0.000 1.031 166 T CA -0.175 61.842 62.100 -0.139 0.000 1.002 166 T CB 1.384 70.176 68.868 -0.128 0.000 1.200 166 T HN 0.345 nan 8.240 nan 0.000 0.560 167 S N -0.392 115.200 115.700 -0.181 0.000 2.419 167 S HA -0.045 4.423 4.470 -0.003 0.000 0.233 167 S C 2.269 176.743 174.600 -0.209 0.000 1.016 167 S CA 1.252 59.348 58.200 -0.174 0.000 0.974 167 S CB -1.273 61.973 63.200 0.078 0.000 0.786 167 S HN 0.882 nan 8.310 nan 0.000 0.492 168 A N 0.489 123.187 122.820 -0.205 0.000 1.940 168 A HA -0.129 4.189 4.320 -0.003 0.000 0.219 168 A C 2.460 179.886 177.584 -0.264 0.000 1.176 168 A CA 1.649 53.572 52.037 -0.189 0.000 0.631 168 A CB -1.543 17.359 19.000 -0.163 0.000 0.814 168 A HN 0.735 nan 8.150 nan 0.000 0.446 169 c N -0.932 117.398 118.600 -0.450 0.000 2.391 169 c HA -0.152 4.416 4.570 -0.003 0.000 0.276 169 c C 2.101 175.982 174.090 -0.348 0.000 1.217 169 c CA 1.159 57.147 56.329 -0.568 0.000 1.766 169 c CB -1.417 40.323 42.510 -1.285 0.000 2.046 169 c HN 0.593 nan 8.230 nan 0.000 0.475 170 L N -0.011 121.053 121.223 -0.265 0.000 2.728 170 L HA 0.187 4.525 4.340 -0.003 0.000 0.235 170 L C 0.309 177.153 176.870 -0.043 0.000 1.197 170 L CA -0.104 54.691 54.840 -0.075 0.000 0.992 170 L CB -0.684 41.396 42.059 0.035 0.000 1.263 170 L HN 0.352 nan 8.230 nan 0.000 0.484 171 E N 0.000 120.152 120.200 -0.080 0.000 2.725 171 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 171 E CA 0.000 56.369 56.400 -0.051 0.000 0.976 171 E CB 0.000 29.683 29.700 -0.028 0.000 0.812 171 E HN 0.000 nan 8.360 nan 0.000 0.440